Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15076. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40549 0.44601 -1.17825 C 1.41975 -0.00397 -0.38997 C 0.77595 0.80064 0.68206 C 1.11664 2.06837 0.95787 H 1.19614 -1.94138 -1.4326 H 2.86147 -0.14511 -1.95954 C 0.90388 -1.39172 -0.53576 C -0.27034 0.09769 1.45653 H 1.87974 2.61335 0.42288 C -0.21724 -1.28251 1.58573 C 0.39449 -2.05567 0.57771 H -0.82124 0.69957 2.17994 H -0.74754 -1.78331 2.39629 H 0.33083 -3.13798 0.60112 S -1.61986 0.12279 -0.43764 O -0.79457 -0.81534 -1.21496 O -1.88358 1.51093 -0.63224 H 2.82516 1.43965 -1.09874 H 0.6468 2.6529 1.73507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405486 0.446009 -1.178253 2 6 0 1.419752 -0.003967 -0.389965 3 6 0 0.775950 0.800638 0.682055 4 6 0 1.116638 2.068371 0.957865 5 1 0 1.196142 -1.941381 -1.432595 6 1 0 2.861474 -0.145108 -1.959535 7 6 0 0.903878 -1.391724 -0.535764 8 6 0 -0.270342 0.097691 1.456530 9 1 0 1.879741 2.613354 0.422883 10 6 0 -0.217244 -1.282510 1.585729 11 6 0 0.394488 -2.055668 0.577709 12 1 0 -0.821236 0.699566 2.179942 13 1 0 -0.747539 -1.783306 2.396292 14 1 0 0.330828 -3.137982 0.601116 15 16 0 -1.619862 0.122786 -0.437641 16 8 0 -0.794569 -0.815341 -1.214959 17 8 0 -1.883582 1.510928 -0.632242 18 1 0 2.825157 1.439652 -1.098735 19 1 0 0.646795 2.652901 1.735071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339981 0.000000 3 C 2.498379 1.486976 0.000000 4 C 2.975935 2.490604 1.341375 0.000000 5 H 2.688277 2.211482 3.488119 4.668911 0.000000 6 H 1.080623 2.135892 3.495975 4.056497 2.505513 7 C 2.458634 1.487701 2.511155 3.774712 1.091717 8 C 3.771401 2.505254 1.479416 2.460886 3.828242 9 H 2.745438 2.778971 2.138098 1.079601 4.965452 10 C 4.184028 2.866670 2.478420 3.660855 3.397359 11 C 3.658675 2.489385 2.883554 4.204012 2.167264 12 H 4.664065 3.481581 2.192005 2.668793 4.908649 13 H 5.262013 3.953027 3.454909 4.514382 4.296889 14 H 4.507255 3.462665 3.964519 5.277393 2.513285 15 S 4.105655 3.042629 2.730040 3.636093 3.630509 16 O 3.439870 2.498432 2.945604 4.085299 2.297447 17 O 4.452896 3.642200 3.050410 3.441003 4.695072 18 H 1.081561 2.135779 2.789050 2.746621 3.767829 19 H 4.055961 3.488866 2.134573 1.080036 5.607434 6 7 8 9 10 6 H 0.000000 7 C 2.722748 0.000000 8 C 4.640767 2.750706 0.000000 9 H 3.774762 4.232253 3.466965 0.000000 10 C 4.831261 2.401994 1.387251 4.574638 0.000000 11 C 4.021675 1.392883 2.418942 4.902011 1.409998 12 H 5.604560 3.837261 1.090441 3.747682 2.155579 13 H 5.889134 3.387841 2.156158 5.488858 1.090423 14 H 4.681709 2.161088 3.400400 5.958923 2.170857 15 S 4.740285 2.944933 2.325880 4.380714 2.834823 16 O 3.790812 1.917875 2.871462 4.646548 2.897482 17 O 5.198049 4.025497 2.993785 4.060940 3.936924 18 H 1.803818 3.467699 4.232299 2.141660 4.885971 19 H 5.136513 4.645619 2.729070 1.800988 4.031913 11 12 13 14 15 11 C 0.000000 12 H 3.411224 0.000000 13 H 2.164636 2.493370 0.000000 14 H 1.084437 4.306590 2.494129 0.000000 15 S 3.135953 2.796823 3.524955 3.939139 0.000000 16 O 2.483128 3.717662 3.739024 3.155837 1.471535 17 O 4.401612 3.113722 4.616773 5.295012 1.426309 18 H 4.575574 4.959197 5.947002 5.483238 4.682881 19 H 4.855282 2.483655 4.696947 5.909316 4.032356 16 17 18 19 16 O 0.000000 17 O 2.633825 0.000000 18 H 4.266253 4.732327 0.000000 19 H 4.775867 3.648435 3.774611 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): 1.2955311 1.1016314 0.9364508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.545709756491 0.842834862802 -2.226575485251 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 2.682942456617 -0.007496543569 -0.736927051411 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 1.466332992813 1.512986551581 1.288897157565 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 2.110140009573 3.908654731203 1.810102522277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.260380796042 -3.668678409588 -2.707212209341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 5.407402196373 -0.274214379691 -3.702984497804 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 C7 Shell 7 SP 6 bf 19 - 22 1.708081877540 -2.629977212564 -1.012447231859 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 C8 Shell 8 SP 6 bf 23 - 26 -0.510872342217 0.184609235648 2.752442804332 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 H9 Shell 9 S 6 bf 27 - 27 3.552195690757 4.938523348281 0.799133056253 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 C10 Shell 10 SP 6 bf 28 - 31 -0.410531664013 -2.423592662687 2.996593530975 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 C11 Shell 11 SP 6 bf 32 - 35 0.745474282710 -3.884649540137 1.091711794503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.551911130466 1.321988151878 4.119493365575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.412643983651 -3.369959951132 4.528335614425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.625174317090 -5.929926589925 1.135944614096 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.061095553068 0.232031912952 -0.827021634522 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 O16 Shell 16 SP 6 bf 48 - 51 -1.501517803681 -1.540771194913 -2.295939772685 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 O17 Shell 17 SP 6 bf 52 - 55 -3.559454128833 2.855240126509 -1.194764229708 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 H18 Shell 18 S 6 bf 56 - 56 5.338773012405 2.720548006661 -2.076308242616 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 1.222265414120 5.013256347658 3.278809011112 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 349.5557688074 Hartrees. Integral buffers will 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) = 0.953540642189E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.02797 -0.12918 -0.14398 -0.36940 0.27122 2 1PX -0.01889 0.05784 0.04949 0.08636 -0.05893 3 1PY -0.00558 0.02880 0.01937 0.01330 -0.08018 4 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02174 5 2 C 1S 0.09646 -0.29671 -0.24426 -0.34325 0.25808 6 1PX -0.03863 0.04826 -0.00092 -0.09986 0.08180 7 1PY -0.00441 0.03578 -0.00905 -0.13126 -0.13772 8 1PZ 0.01847 -0.03500 -0.02842 0.05445 -0.14810 9 3 C 1S 0.12211 -0.26233 -0.25374 -0.26370 -0.35629 10 1PX -0.03359 0.00492 -0.00989 -0.11118 0.06794 11 1PY -0.03010 0.07158 0.01763 -0.11333 -0.12601 12 1PZ -0.01254 0.01806 0.00647 0.07667 -0.13453 13 4 C 1S 0.04181 -0.10384 -0.14568 -0.28325 -0.36016 14 1PX -0.01342 0.01275 0.01490 -0.00350 0.05873 15 1PY -0.02798 0.06515 0.07021 0.08496 0.10813 16 1PZ -0.00763 0.01556 0.01749 0.04936 -0.00807 17 5 H 1S 0.02077 -0.09667 -0.05224 0.00664 0.17539 18 6 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 19 7 C 1S 0.08537 -0.30689 -0.16299 0.07349 0.37938 20 1PX -0.02478 0.03350 -0.03790 -0.08471 0.03942 21 1PY 0.03189 -0.05141 -0.02828 -0.11763 0.01501 22 1PZ 0.02667 -0.07935 -0.05411 0.10505 0.00062 23 8 C 1S 0.13619 -0.25193 -0.18783 0.16745 -0.33900 24 1PX 0.00151 -0.06307 -0.05363 -0.03939 -0.04867 25 1PY -0.01140 0.07126 0.01115 -0.16973 -0.05828 26 1PZ -0.05515 0.04923 0.02274 0.03360 0.00312 27 9 H 1S 0.01222 -0.03656 -0.05409 -0.13037 -0.11569 28 10 C 1S 0.09754 -0.28307 -0.16290 0.39602 -0.11292 29 1PX 0.00429 -0.03996 -0.03123 0.01927 0.03165 30 1PY 0.03262 -0.04336 -0.03444 -0.00732 -0.12227 31 1PZ -0.03773 0.08731 0.03375 -0.06431 -0.04831 32 11 C 1S 0.07807 -0.28543 -0.14940 0.33854 0.18683 33 1PX -0.00906 0.00759 -0.01283 -0.05066 0.06064 34 1PY 0.04383 -0.11363 -0.05610 0.06452 0.01343 35 1PZ -0.00472 0.01955 -0.00359 0.05450 -0.11476 36 12 H 1S 0.04514 -0.06917 -0.06749 0.04976 -0.16007 37 13 H 1S 0.02572 -0.08307 -0.04975 0.15432 -0.04953 38 14 H 1S 0.01824 -0.08181 -0.04334 0.12601 0.07648 39 15 S 1S 0.61123 0.09350 0.11898 -0.00070 -0.01375 40 1PX 0.10425 -0.14123 0.14538 -0.02204 -0.02977 41 1PY 0.13464 0.27098 -0.30289 0.02926 0.03421 42 1PZ -0.12863 -0.01762 -0.14970 0.05177 -0.03986 43 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 44 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 45 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 46 1D+2 -0.05948 -0.04308 0.01942 -0.00414 -0.00795 47 1D-2 -0.05839 -0.00227 -0.02863 0.00222 -0.00451 48 16 O 1S 0.37401 -0.27260 0.59735 -0.10086 0.01966 49 1PX -0.09391 -0.01977 -0.13301 0.02326 0.05901 50 1PY 0.16054 -0.01284 0.12032 -0.03725 -0.02316 51 1PZ 0.11541 -0.08208 0.09271 0.00979 0.00277 52 17 O 1S 0.47367 0.42964 -0.33876 0.05213 0.09468 53 1PX 0.07194 0.01592 -0.00632 -0.00253 -0.00487 54 1PY -0.25712 -0.15232 0.07580 -0.01189 -0.02037 55 1PZ 0.02070 0.02007 -0.03886 0.01027 -0.00906 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.37685 0.25397 0.17508 0.10572 -0.22436 2 1PX -0.01632 0.06091 0.11029 0.06738 -0.15782 3 1PY -0.00807 0.06976 -0.04454 0.01534 -0.12656 4 1PZ 0.01199 -0.02089 -0.14252 -0.05514 0.09117 5 2 C 1S 0.11452 -0.15042 -0.23554 -0.10147 0.18764 6 1PX 0.15811 0.17227 0.10651 0.04911 -0.04393 7 1PY 0.10555 0.14104 -0.17724 -0.00785 -0.17909 8 1PZ -0.11528 -0.08504 -0.21661 -0.03606 -0.06266 9 3 C 1S -0.14364 -0.12558 -0.21664 -0.03470 -0.20505 10 1PX -0.04417 0.13578 -0.14325 -0.08774 0.13451 11 1PY -0.15774 0.24438 0.14893 0.02411 0.07245 12 1PZ -0.02110 0.00192 0.22551 0.04792 -0.10414 13 4 C 1S -0.31330 0.32632 0.18666 -0.00422 0.24492 14 1PX 0.01844 0.05540 -0.03901 -0.02796 0.09312 15 1PY 0.03381 0.06699 0.13316 0.01888 0.20259 16 1PZ 0.00026 -0.01790 0.10704 0.02071 0.00348 17 5 H 1S -0.14882 -0.07832 0.24037 0.01703 0.07499 18 6 H 1S 0.16671 0.11899 0.18436 0.08554 -0.14790 19 7 C 1S -0.33547 -0.18361 0.25070 0.03581 0.13537 20 1PX 0.05835 -0.05450 0.02304 0.03265 0.13169 21 1PY 0.12472 -0.14166 -0.12689 -0.11892 0.20564 22 1PZ -0.05991 0.06650 -0.16668 0.07633 -0.11325 23 8 C 1S 0.26472 -0.26041 0.27557 0.04576 -0.13658 24 1PX -0.06620 -0.04453 -0.12065 -0.06003 -0.12147 25 1PY -0.15821 -0.10307 0.05341 0.10342 -0.22550 26 1PZ 0.07083 0.06085 0.16304 -0.06822 0.08529 27 9 H 1S -0.12192 0.20296 0.08706 -0.00999 0.20651 28 10 C 1S 0.29881 0.26219 -0.04298 -0.15157 0.21143 29 1PX -0.07646 0.01651 -0.08193 0.01040 -0.11091 30 1PY 0.13494 -0.25075 0.19091 0.00718 0.01526 31 1PZ 0.09297 -0.02089 0.09135 -0.08070 0.13657 32 11 C 1S -0.24215 0.32343 -0.10586 0.11445 -0.23692 33 1PX -0.09568 -0.09884 0.06964 0.05354 -0.02411 34 1PY 0.02698 -0.08055 -0.00932 -0.05523 0.13169 35 1PZ 0.19828 0.16186 -0.17871 -0.08837 0.07236 36 12 H 1S 0.11425 -0.11202 0.24348 0.04730 -0.06643 37 13 H 1S 0.15836 0.17144 -0.00711 -0.11082 0.18936 38 14 H 1S -0.11858 0.19701 -0.04709 0.08139 -0.18727 39 15 S 1S 0.04863 -0.00909 -0.07781 0.48625 0.16519 40 1PX 0.00664 -0.04609 -0.00324 0.00175 -0.02103 41 1PY -0.02471 -0.02006 0.01869 -0.05945 -0.01558 42 1PZ 0.02895 -0.06765 0.04460 0.06962 -0.00785 43 1D 0 0.00809 -0.00215 0.00033 0.00772 0.00094 44 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 45 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 46 1D+2 0.00294 -0.01171 -0.00242 0.00998 0.00393 47 1D-2 0.00062 -0.00758 0.00103 0.00607 -0.00179 48 16 O 1S -0.05034 0.05065 0.13587 -0.46264 -0.15595 49 1PX -0.06763 -0.08124 0.09717 -0.18365 -0.01981 50 1PY 0.04201 -0.00061 -0.08556 0.16087 0.08155 51 1PZ -0.00740 -0.02129 -0.03064 0.16083 0.04604 52 17 O 1S -0.05661 0.04162 0.08311 -0.46898 -0.14913 53 1PX -0.00089 -0.01636 -0.00747 0.04841 0.00601 54 1PY -0.00395 -0.00395 0.03584 -0.22336 -0.09513 55 1PZ 0.00643 -0.01892 0.01490 0.05226 0.00177 56 18 H 1S 0.16067 0.17272 0.08387 0.07090 -0.19839 57 19 H 1S -0.13801 0.15015 0.18452 0.01917 0.16157 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.08614 -0.02143 -0.04886 -0.00329 -0.00371 2 1PX 0.19246 0.01476 -0.23077 -0.13374 0.07499 3 1PY 0.13862 0.32313 -0.04171 0.01149 0.03678 4 1PZ -0.12263 0.13245 0.27538 0.00254 -0.09419 5 2 C 1S -0.10192 -0.05158 0.19254 0.06058 -0.01377 6 1PX -0.10624 -0.03471 0.17829 -0.09623 -0.11210 7 1PY -0.05220 0.28944 0.06632 0.07537 -0.03542 8 1PZ 0.09403 0.14277 -0.02802 -0.15027 0.02900 9 3 C 1S -0.10776 0.00371 -0.20191 -0.07744 0.01245 10 1PX -0.01857 0.20463 0.02351 -0.15942 -0.02571 11 1PY -0.13195 0.01898 -0.13040 -0.00001 0.02369 12 1PZ -0.03498 -0.23202 -0.02450 -0.13327 -0.08840 13 4 C 1S 0.09739 -0.04186 0.04113 0.01145 -0.00163 14 1PX 0.11142 0.20710 0.09403 -0.05511 0.00451 15 1PY 0.23952 -0.04998 0.27977 0.15986 0.00233 16 1PZ 0.00746 -0.25397 0.07213 -0.00970 -0.07394 17 5 H 1S -0.18595 0.13216 -0.20947 -0.07801 0.01425 18 6 H 1S 0.10103 -0.17836 -0.21302 -0.04752 0.05551 19 7 C 1S -0.01776 0.08534 -0.12947 -0.10500 0.04553 20 1PX -0.14267 -0.14207 0.02159 -0.21243 0.05815 21 1PY 0.10344 -0.26804 -0.00699 0.15050 0.01232 22 1PZ 0.22020 -0.05062 0.25298 -0.11539 0.01718 23 8 C 1S -0.02497 0.03180 0.19433 0.00651 -0.01794 24 1PX 0.08855 -0.18969 -0.13266 -0.20730 -0.09511 25 1PY -0.22102 -0.18520 0.05560 0.16335 0.04553 26 1PZ -0.17318 0.10061 0.16685 -0.14038 -0.00421 27 9 H 1S 0.18189 0.14765 0.13361 0.03755 0.02832 28 10 C 1S -0.02568 0.00258 -0.16631 -0.06191 -0.01403 29 1PX 0.13851 -0.17874 0.07021 -0.10983 -0.13509 30 1PY 0.20482 0.20123 0.15757 -0.16887 -0.05282 31 1PZ -0.27303 0.11680 -0.09411 -0.12447 0.11958 32 11 C 1S -0.05134 -0.05332 0.17612 0.04404 -0.02460 33 1PX 0.00541 0.04690 0.10263 -0.22724 0.02614 34 1PY 0.37516 -0.04635 -0.13183 -0.11018 -0.09780 35 1PZ -0.05543 -0.27912 -0.07066 0.06431 -0.05876 36 12 H 1S -0.18974 0.04832 0.23821 0.07830 0.03624 37 13 H 1S -0.25636 0.05629 -0.20651 -0.00543 0.12396 38 14 H 1S -0.26500 -0.00265 0.17109 0.10606 0.05233 39 15 S 1S -0.03186 0.05665 -0.05921 0.02815 -0.06490 40 1PX 0.06202 -0.02477 -0.03812 0.21761 0.34972 41 1PY -0.01932 0.00608 -0.07828 0.12510 -0.19341 42 1PZ 0.06151 0.10182 -0.04231 0.35102 -0.04445 43 1D 0 -0.01042 -0.01003 0.01308 -0.02746 0.01871 44 1D+1 0.00406 0.01059 -0.00632 0.01265 -0.03869 45 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03302 46 1D+2 0.00445 -0.00744 -0.00371 0.00858 0.04228 47 1D-2 -0.00694 -0.00214 -0.00772 0.01598 0.00760 48 16 O 1S -0.02524 0.02454 0.01038 0.07330 -0.25967 49 1PX 0.06847 0.07669 -0.18689 0.42672 -0.11829 50 1PY -0.01292 -0.11987 0.01737 -0.09801 0.35956 51 1PZ 0.11536 0.05196 -0.02291 0.17447 0.32356 52 17 O 1S 0.06901 -0.03798 0.11002 -0.05877 0.29029 53 1PX 0.01212 -0.00799 -0.06263 0.18287 0.17746 54 1PY 0.06420 -0.05218 0.11264 -0.00583 0.49724 55 1PZ 0.01493 0.06056 -0.03360 0.25413 -0.10885 56 18 H 1S 0.17566 0.20020 -0.09384 -0.02888 0.04087 57 19 H 1S 0.10083 -0.21081 0.13478 0.07768 -0.03593 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 1 1 C 1S 0.00735 0.00820 0.01622 0.03557 -0.03445 2 1PX -0.16046 0.20422 -0.12067 -0.06107 -0.01416 3 1PY -0.19008 0.06461 0.02439 0.41044 0.23049 4 1PZ 0.08677 -0.11361 0.11229 0.28388 0.08339 5 2 C 1S -0.02944 0.06385 -0.03984 0.01768 -0.04793 6 1PX 0.20833 -0.15388 0.11825 0.05722 -0.02196 7 1PY 0.04339 -0.19283 0.03209 0.09033 -0.09060 8 1PZ -0.15755 0.16791 -0.14633 -0.00053 -0.09791 9 3 C 1S 0.00135 -0.01615 -0.07046 -0.02138 -0.04279 10 1PX 0.06604 0.09344 0.05951 -0.11379 -0.08128 11 1PY 0.30196 0.04412 0.28471 -0.09298 0.06075 12 1PZ 0.07364 -0.05233 0.04329 0.08584 0.04566 13 4 C 1S 0.00514 -0.01666 -0.00597 -0.03884 -0.02538 14 1PX -0.13162 0.00129 -0.08941 -0.27785 0.20262 15 1PY -0.29836 -0.05390 -0.22705 0.10781 -0.02149 16 1PZ -0.01445 -0.01389 -0.04679 0.35414 -0.26565 17 5 H 1S -0.03012 -0.28488 -0.11998 0.07548 0.18257 18 6 H 1S -0.01996 0.09428 -0.10281 -0.31299 -0.16073 19 7 C 1S -0.00238 0.05705 0.02047 0.08678 0.06668 20 1PX -0.08827 -0.06091 -0.09755 -0.02732 0.13669 21 1PY -0.07363 0.24053 -0.01330 -0.07868 0.08474 22 1PZ 0.05954 0.35178 0.18159 -0.02258 -0.23623 23 8 C 1S -0.05820 -0.05732 -0.01957 -0.07286 0.08065 24 1PX -0.11954 -0.20904 -0.10593 0.10236 -0.06868 25 1PY -0.08153 0.28582 -0.00228 0.11468 0.26496 26 1PZ -0.02407 0.24683 0.18115 -0.05565 0.03932 27 9 H 1S -0.17435 -0.02114 -0.11511 -0.22605 0.19412 28 10 C 1S 0.02834 -0.05016 0.02263 0.04488 0.00275 29 1PX -0.03661 -0.09609 0.08082 -0.02844 0.19223 30 1PY 0.04074 -0.23737 0.03070 -0.16051 -0.22108 31 1PZ -0.16145 0.19197 -0.06364 0.09633 -0.26346 32 11 C 1S -0.00794 0.01974 0.05439 -0.06014 0.00987 33 1PX -0.07386 0.08717 0.06324 0.00196 -0.15044 34 1PY 0.23085 0.14886 0.26747 0.15230 0.17540 35 1PZ -0.07607 -0.08064 -0.05555 -0.03505 0.33393 36 12 H 1S -0.03169 0.27625 0.10787 -0.04783 0.19476 37 13 H 1S -0.07453 0.19901 -0.06661 0.14976 -0.14789 38 14 H 1S -0.16428 -0.09947 -0.16765 -0.14527 -0.11329 39 15 S 1S 0.08320 0.01493 -0.10246 0.01647 0.02613 40 1PX -0.09745 -0.14712 0.24788 -0.01307 -0.07337 41 1PY -0.22117 -0.01624 0.22168 -0.05163 -0.07818 42 1PZ 0.22379 0.05491 -0.19167 -0.01760 -0.04101 43 1D 0 -0.02784 -0.01571 0.01901 -0.00640 0.01883 44 1D+1 0.00692 0.00166 -0.01653 0.00018 0.00071 45 1D-1 0.03850 0.01423 -0.04613 0.00329 0.00695 46 1D+2 -0.01762 -0.01376 0.01096 0.00041 0.02012 47 1D-2 -0.04269 -0.02790 0.04998 -0.00846 -0.00590 48 16 O 1S -0.03172 0.06165 -0.01910 -0.03926 -0.03520 49 1PX -0.14943 -0.02176 0.22504 -0.03984 -0.08644 50 1PY -0.22469 -0.11538 0.27640 -0.01799 0.03498 51 1PZ 0.30941 0.03260 -0.14434 0.08263 -0.03473 52 17 O 1S 0.15565 -0.02208 -0.11524 0.02897 0.04481 53 1PX -0.18852 -0.15489 0.36822 -0.03625 -0.13900 54 1PY 0.18143 -0.07421 -0.10707 0.03684 0.07092 55 1PZ 0.18297 0.09333 -0.19439 -0.02585 -0.06803 56 18 H 1S -0.16848 0.10075 -0.00885 0.27113 0.15715 57 19 H 1S -0.08178 -0.02859 -0.08711 0.28988 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.00683 -0.02525 0.02046 -0.02434 0.00176 2 1PX 0.11309 0.11773 -0.01473 0.21324 0.00321 3 1PY -0.01717 0.25480 -0.02103 -0.09308 -0.15155 4 1PZ 0.17760 0.01614 0.16145 0.03944 -0.06430 5 2 C 1S -0.03451 0.04448 -0.04350 0.04803 -0.01400 6 1PX 0.22933 -0.12086 0.19123 0.06812 0.01525 7 1PY -0.12761 -0.22683 -0.13706 0.01659 0.26740 8 1PZ 0.12685 0.01666 -0.06579 0.31441 0.14270 9 3 C 1S -0.01098 -0.05923 -0.01311 -0.00029 0.02216 10 1PX 0.04336 0.19068 0.05782 0.34506 0.21437 11 1PY -0.04397 0.19169 -0.08701 -0.12209 -0.15445 12 1PZ 0.15223 0.04075 0.38587 0.00616 -0.05702 13 4 C 1S -0.00616 0.03413 -0.00245 -0.00932 -0.02432 14 1PX 0.14135 -0.13487 0.31051 0.06157 0.05704 15 1PY -0.02557 -0.22120 -0.08550 -0.04163 0.05393 16 1PZ -0.02472 0.13627 0.00940 0.25345 0.17097 17 5 H 1S 0.03107 -0.04158 -0.10534 0.13484 0.14190 18 6 H 1S -0.05931 -0.09756 -0.08508 0.08567 0.11969 19 7 C 1S 0.01261 0.00892 -0.01331 -0.02246 -0.02812 20 1PX 0.24331 0.12230 -0.14529 0.00533 -0.07911 21 1PY -0.07409 0.29030 0.10671 -0.02235 -0.22340 22 1PZ 0.08290 -0.07650 0.01728 -0.18331 -0.10280 23 8 C 1S -0.02549 -0.01970 0.01619 -0.02543 -0.03157 24 1PX 0.11111 -0.07834 0.32453 -0.11158 0.00657 25 1PY 0.03408 -0.27571 0.05550 0.01031 0.07453 26 1PZ -0.02636 0.14710 0.05650 0.21075 0.20360 27 9 H 1S 0.07637 -0.18525 0.14072 -0.09524 -0.04076 28 10 C 1S 0.01884 -0.01850 -0.02197 -0.01486 0.01092 29 1PX 0.12859 0.08663 0.06705 0.07193 0.16968 30 1PY -0.04815 0.24693 -0.00824 -0.03784 -0.07964 31 1PZ 0.11687 -0.08670 0.19166 -0.15002 -0.00700 32 11 C 1S -0.01394 0.02474 -0.02007 -0.01442 0.01774 33 1PX 0.23392 0.00001 -0.00236 -0.17040 0.02157 34 1PY 0.03495 -0.27163 -0.10103 0.00931 0.15156 35 1PZ 0.11080 0.14523 -0.05726 0.13790 0.06840 36 12 H 1S -0.05405 -0.02149 -0.07537 0.15502 0.13178 37 13 H 1S 0.05081 -0.20161 0.08749 -0.12577 -0.03963 38 14 H 1S -0.04411 0.23510 0.07058 -0.00464 -0.11681 39 15 S 1S -0.01806 0.01487 -0.01441 0.00224 -0.01012 40 1PX 0.15761 -0.01983 0.04152 0.07867 0.01530 41 1PY 0.09073 0.00146 -0.00759 -0.02850 0.04087 42 1PZ 0.23819 0.06407 -0.01599 -0.01515 0.00996 43 1D 0 -0.01429 -0.00540 -0.06632 -0.03508 -0.00388 44 1D+1 -0.03730 -0.02824 0.00004 0.03144 -0.06189 45 1D-1 0.10346 0.02705 -0.05095 -0.05476 0.05397 46 1D+2 -0.05557 0.03051 0.00590 -0.07802 0.08060 47 1D-2 0.03532 -0.04137 -0.07988 0.04018 -0.08790 48 16 O 1S 0.09008 0.00610 -0.03966 -0.02417 -0.02293 49 1PX -0.11746 0.13469 0.29910 -0.06767 0.26353 50 1PY 0.00404 0.18035 0.00323 -0.31997 0.45063 51 1PZ -0.09739 0.02581 0.45185 0.23548 0.03819 52 17 O 1S -0.01743 0.00600 -0.00746 -0.00336 0.00089 53 1PX 0.34263 -0.16678 -0.12727 0.37734 -0.36512 54 1PY 0.09748 0.01837 -0.12911 -0.05483 0.02965 55 1PZ 0.58562 0.18193 -0.15911 -0.21935 0.25676 56 18 H 1S 0.03392 0.19994 0.01438 -0.02386 -0.12618 57 19 H 1S -0.07532 0.04701 -0.14567 0.11022 0.09702 26 27 28 29 30 O O O O V Eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 -0.03077 1 1 C 1S -0.00325 0.00501 0.00382 -0.00729 -0.01185 2 1PX -0.26768 -0.24792 -0.04984 -0.20650 -0.26159 3 1PY 0.12557 0.12722 0.00757 0.11287 0.14216 4 1PZ -0.28298 -0.22856 -0.04377 -0.20845 -0.26869 5 2 C 1S 0.00910 0.02230 -0.01615 -0.02094 0.00097 6 1PX -0.29941 -0.20364 -0.01519 -0.08336 0.14617 7 1PY 0.17616 0.04541 0.05454 0.06302 -0.05724 8 1PZ -0.24418 -0.20376 -0.02236 -0.09131 0.15016 9 3 C 1S -0.01216 -0.00004 -0.01492 0.00265 0.03658 10 1PX -0.05201 0.22516 0.07137 0.13660 0.10478 11 1PY 0.03670 -0.12845 -0.00482 -0.05293 -0.09005 12 1PZ -0.12348 0.28627 0.02072 0.10026 0.13087 13 4 C 1S -0.00913 -0.00277 0.00236 0.00994 -0.01641 14 1PX -0.08832 0.32178 0.04944 0.25299 -0.24062 15 1PY 0.05589 -0.14006 -0.03365 -0.13809 0.13725 16 1PZ -0.06620 0.27246 0.06378 0.25998 -0.23397 17 5 H 1S 0.01787 -0.04271 -0.02766 0.02046 0.00749 18 6 H 1S 0.01939 -0.00781 0.00906 -0.00136 0.00201 19 7 C 1S -0.00254 0.03747 -0.02464 -0.03011 -0.04542 20 1PX -0.00904 -0.19584 0.00239 0.31192 0.38710 21 1PY -0.01172 0.08175 -0.01145 -0.10122 -0.11420 22 1PZ -0.02207 -0.02827 0.03182 0.11192 0.14935 23 8 C 1S -0.03095 -0.01029 -0.02568 0.04644 -0.03440 24 1PX 0.21661 0.10208 -0.00619 -0.32075 0.21246 25 1PY -0.02115 0.02848 -0.00461 0.00707 -0.00229 26 1PZ 0.29973 0.07029 0.00055 -0.33085 0.20896 27 9 H 1S -0.00870 0.01985 -0.01311 -0.01405 0.01243 28 10 C 1S 0.01957 -0.02224 -0.00677 -0.00624 -0.00453 29 1PX 0.38020 -0.15280 0.21996 -0.14886 -0.32960 30 1PY 0.06047 -0.02467 -0.00749 -0.05342 -0.03036 31 1PZ 0.20123 -0.06959 0.15624 -0.08972 -0.23397 32 11 C 1S 0.02446 0.00938 0.01363 0.00399 -0.00843 33 1PX 0.22727 -0.28871 0.29734 0.34794 -0.07851 34 1PY 0.01003 0.01738 0.00342 0.01371 0.00499 35 1PZ 0.13249 -0.19340 0.13716 0.16164 -0.01461 36 12 H 1S 0.04874 0.00285 -0.01169 -0.02063 0.01358 37 13 H 1S -0.04561 0.01665 0.01262 0.03335 -0.01407 38 14 H 1S 0.00038 0.00066 -0.00585 -0.03002 -0.02013 39 15 S 1S -0.07731 0.08653 0.44587 -0.16654 0.03221 40 1PX 0.00734 -0.07382 -0.12420 0.15789 -0.23790 41 1PY -0.01401 -0.04305 -0.13953 0.07885 -0.06236 42 1PZ -0.04214 -0.05583 0.25366 0.12201 0.08087 43 1D 0 -0.07786 0.04276 0.11477 -0.02347 -0.03154 44 1D+1 -0.01020 -0.01824 0.05340 0.02126 -0.03510 45 1D-1 0.03035 0.05031 -0.11237 -0.02883 -0.03872 46 1D+2 -0.09215 -0.00132 0.16198 -0.03619 0.02207 47 1D-2 -0.03763 0.07816 0.18848 -0.08823 0.01166 48 16 O 1S -0.01593 -0.05195 0.01685 0.07104 0.07899 49 1PX -0.14070 -0.16409 0.32396 -0.02344 0.22382 50 1PY -0.19385 0.04144 -0.13978 -0.01648 0.08681 51 1PZ 0.29013 -0.26713 -0.22712 0.11358 0.12207 52 17 O 1S -0.00853 0.00700 0.02567 0.00384 0.00490 53 1PX 0.14819 0.16943 0.05906 -0.12292 0.14668 54 1PY -0.10285 0.14954 0.38224 -0.19001 0.00920 55 1PZ 0.11995 0.19609 -0.28049 -0.15905 -0.02606 56 18 H 1S -0.01164 0.01028 -0.01418 0.00170 0.00377 57 19 H 1S 0.01533 -0.01972 0.00787 0.00752 0.00085 31 32 33 34 35 V V V V V Eigenvalues -- -0.01504 0.02235 0.02839 0.04469 0.08417 1 1 C 1S -0.01144 -0.00517 0.00779 0.01237 -0.01646 2 1PX -0.10292 0.17885 -0.24018 0.14073 0.19115 3 1PY 0.06517 -0.08403 0.11276 -0.08162 -0.08227 4 1PZ -0.12012 0.16389 -0.21954 0.15564 0.15313 5 2 C 1S 0.02360 0.01142 -0.00111 -0.01013 0.01824 6 1PX 0.06514 -0.17900 0.24286 -0.18062 -0.27413 7 1PY -0.07919 0.07649 -0.12378 0.12029 0.08823 8 1PZ 0.06582 -0.16541 0.23459 -0.15812 -0.29011 9 3 C 1S -0.03185 0.00922 -0.02808 -0.00768 -0.01593 10 1PX 0.08551 -0.11715 0.18500 0.29433 0.32291 11 1PY 0.00278 0.05178 -0.06080 -0.13843 -0.13125 12 1PZ 0.01883 -0.11574 0.14203 0.32242 0.21992 13 4 C 1S 0.00014 -0.00293 0.01622 -0.00513 0.01020 14 1PX -0.07873 0.12947 -0.17845 -0.27165 -0.18756 15 1PY 0.03475 -0.05500 0.06043 0.13415 0.07122 16 1PZ -0.07338 0.12332 -0.16693 -0.25922 -0.18186 17 5 H 1S 0.00140 0.00308 0.01405 0.01214 -0.03222 18 6 H 1S -0.00354 -0.00189 0.00267 0.00544 -0.01120 19 7 C 1S -0.01008 -0.00884 0.04214 0.02864 -0.04266 20 1PX 0.11995 0.11821 -0.29103 -0.28243 0.28518 21 1PY -0.04869 -0.04054 0.07933 0.10825 -0.11146 22 1PZ 0.05661 0.04040 -0.10686 -0.12844 0.10050 23 8 C 1S -0.04901 -0.02276 0.06787 -0.01126 0.06492 24 1PX 0.13949 0.08559 -0.27818 0.07672 -0.16290 25 1PY -0.00344 0.00643 0.01279 -0.01450 0.00373 26 1PZ 0.15003 0.07236 -0.30876 0.07953 -0.21412 27 9 H 1S -0.00786 0.00052 -0.01046 0.00642 -0.01308 28 10 C 1S -0.00382 0.00679 -0.01461 -0.04644 0.01438 29 1PX 0.17014 0.06093 0.32934 -0.26551 0.23649 30 1PY -0.01580 -0.00090 0.00071 -0.04198 -0.03290 31 1PZ 0.10364 0.02945 0.22452 -0.15670 0.11154 32 11 C 1S -0.01434 0.01218 -0.02157 0.03428 -0.01233 33 1PX -0.30613 -0.12606 -0.05453 0.35525 -0.22772 34 1PY 0.00335 0.01396 -0.01605 0.01018 -0.00504 35 1PZ -0.15986 -0.09653 -0.02643 0.16172 -0.17106 36 12 H 1S -0.00846 -0.01036 -0.00873 -0.00361 0.01359 37 13 H 1S -0.01342 -0.00747 0.02407 0.01983 0.01669 38 14 H 1S -0.00389 -0.00995 0.02331 -0.00280 -0.01752 39 15 S 1S 0.04971 -0.14188 -0.12271 -0.02400 0.01200 40 1PX 0.53271 -0.29420 -0.18817 0.15878 -0.15691 41 1PY 0.17390 -0.24564 -0.16404 -0.10920 0.27223 42 1PZ 0.42139 0.52544 0.10339 0.17943 -0.09151 43 1D 0 0.05772 -0.04587 -0.01118 0.00269 0.04047 44 1D+1 0.01463 -0.10242 -0.03633 -0.01004 -0.01121 45 1D-1 -0.02461 -0.02045 0.01897 -0.01376 0.05212 46 1D+2 0.00581 -0.10108 -0.07518 -0.07964 0.10673 47 1D-2 -0.03703 -0.07232 -0.04470 -0.03251 0.00162 48 16 O 1S 0.01566 0.10147 0.00282 -0.04183 0.07402 49 1PX -0.20403 -0.05720 -0.07610 -0.12914 0.01480 50 1PY -0.07911 0.33089 0.19737 0.03330 -0.02201 51 1PZ -0.17887 -0.02625 -0.03022 -0.13229 0.16058 52 17 O 1S -0.01037 0.09085 0.05521 0.04672 -0.08246 53 1PX -0.28772 0.21462 0.13668 -0.03517 0.02450 54 1PY -0.04097 -0.22572 -0.12896 -0.11058 0.15409 55 1PZ -0.21226 -0.20562 -0.03516 -0.05620 -0.00552 56 18 H 1S 0.00987 0.00416 -0.00389 -0.01035 0.01445 57 19 H 1S 0.00335 -0.00014 0.00413 -0.00438 0.01350 36 37 38 39 40 V V V V V Eigenvalues -- 0.10159 0.13393 0.13873 0.15207 0.16633 1 1 C 1S 0.01132 -0.03957 0.02578 -0.09214 0.02209 2 1PX -0.05465 0.06717 -0.07434 0.03495 -0.01148 3 1PY 0.01674 0.10828 0.00665 0.02546 -0.05313 4 1PZ -0.02877 -0.00393 0.10715 -0.03958 0.00969 5 2 C 1S 0.01043 -0.12960 0.23480 0.39680 -0.01354 6 1PX 0.05821 0.13011 -0.27170 -0.17180 -0.04573 7 1PY -0.02453 0.52374 0.21954 -0.14350 -0.15685 8 1PZ 0.09716 0.11594 0.33495 0.14390 -0.09330 9 3 C 1S 0.00454 -0.18171 -0.13346 -0.39615 -0.00496 10 1PX -0.09185 0.12925 -0.35734 0.12392 0.18051 11 1PY 0.02942 0.26752 0.11585 0.31490 0.03153 12 1PZ -0.01376 -0.00070 0.48175 -0.01497 -0.12180 13 4 C 1S -0.00584 -0.05303 0.01825 0.05172 -0.01870 14 1PX 0.03515 0.04818 -0.07266 0.01303 0.02791 15 1PY -0.00950 0.12024 0.00914 -0.01307 0.03997 16 1PZ 0.03865 0.00883 0.05616 0.00004 -0.03251 17 5 H 1S 0.04497 0.02578 0.14285 0.04358 0.15367 18 6 H 1S 0.00804 0.11398 0.14668 0.05954 -0.05229 19 7 C 1S 0.03312 0.24534 -0.01131 -0.25997 0.01623 20 1PX -0.23457 0.18493 0.00398 -0.09490 -0.12002 21 1PY 0.07453 0.45358 -0.06229 -0.24897 -0.18502 22 1PZ -0.08565 0.04439 0.14940 -0.09043 0.24832 23 8 C 1S -0.03144 0.10463 -0.08700 0.13810 0.00498 24 1PX 0.03691 0.17059 -0.23597 0.27629 0.04987 25 1PY -0.00648 0.21467 -0.06721 0.24636 0.30878 26 1PZ 0.07053 -0.14758 0.13481 -0.19338 -0.06279 27 9 H 1S 0.01227 -0.07272 0.12801 -0.07271 -0.06559 28 10 C 1S 0.00093 0.00211 -0.00940 0.10607 -0.10754 29 1PX -0.12177 -0.00375 -0.01827 0.05783 -0.22005 30 1PY 0.03274 0.14198 0.03476 0.05459 0.41850 31 1PZ -0.04982 -0.00563 0.13538 -0.20030 0.29039 32 11 C 1S 0.01791 -0.00777 -0.00211 -0.03313 0.09901 33 1PX 0.12769 -0.04546 -0.11591 0.12996 -0.24019 34 1PY 0.01180 0.07698 0.00461 -0.06388 0.14475 35 1PZ 0.09683 -0.01898 0.12287 -0.14436 0.47587 36 12 H 1S -0.02952 -0.03792 -0.16354 0.02346 -0.14172 37 13 H 1S -0.01062 0.09438 -0.11817 0.15427 -0.04972 38 14 H 1S 0.01205 0.15087 -0.00753 -0.04994 0.04952 39 15 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00126 40 1PX -0.26330 -0.00280 0.01672 -0.00922 0.00174 41 1PY 0.59702 0.01174 -0.02211 -0.00488 -0.01684 42 1PZ 0.21673 -0.00400 -0.01278 -0.00804 -0.00218 43 1D 0 0.10767 0.00463 -0.00166 -0.00452 -0.00194 44 1D+1 -0.14316 0.00724 0.00771 0.00544 0.00475 45 1D-1 0.18707 0.00773 -0.01527 -0.00170 -0.00453 46 1D+2 0.15958 -0.00056 -0.00398 0.00458 -0.00163 47 1D-2 -0.07266 0.00122 0.00831 -0.00266 0.00748 48 16 O 1S 0.14028 0.00261 -0.00235 -0.00069 -0.00072 49 1PX -0.27717 -0.01464 0.02322 0.01429 0.01129 50 1PY 0.11854 -0.00796 -0.01030 0.00439 0.00335 51 1PZ 0.20004 -0.00118 -0.00529 0.00783 -0.00602 52 17 O 1S -0.15639 -0.00309 0.00563 0.00034 0.00473 53 1PX 0.03262 -0.00152 -0.00518 0.00388 0.00034 54 1PY 0.25295 0.00433 -0.00867 0.00025 -0.00810 55 1PZ -0.18611 -0.00108 0.00957 0.00262 0.00346 56 18 H 1S -0.00524 -0.16849 -0.03513 0.06208 0.05471 57 19 H 1S -0.01141 -0.00787 -0.17247 -0.04766 0.05112 41 42 43 44 45 V V V V V Eigenvalues -- 0.17304 0.18840 0.19593 0.20803 0.20986 1 1 C 1S -0.06009 0.07689 -0.22722 0.06380 0.01204 2 1PX 0.05155 -0.07390 0.36290 -0.15199 -0.02618 3 1PY -0.01772 -0.04317 0.17047 -0.17737 -0.12388 4 1PZ -0.07104 0.05796 -0.29315 0.05607 -0.03413 5 2 C 1S 0.05493 -0.08451 0.37195 -0.10144 -0.04429 6 1PX 0.05689 -0.06748 0.28419 -0.13239 -0.01702 7 1PY -0.04347 -0.02649 0.11978 -0.08237 -0.04706 8 1PZ -0.05606 0.03897 -0.21342 0.11756 -0.01078 9 3 C 1S 0.19524 0.14922 0.05288 0.26570 0.16688 10 1PX -0.07140 0.05898 -0.00844 0.11347 0.09052 11 1PY -0.06019 0.11024 0.07734 0.36733 0.23043 12 1PZ 0.10309 0.04331 0.04698 0.04460 0.02120 13 4 C 1S -0.08181 -0.11702 -0.02676 -0.17071 -0.11659 14 1PX -0.02825 0.03174 0.01372 0.10363 0.10246 15 1PY 0.07878 0.17651 0.09618 0.41597 0.25673 16 1PZ 0.04578 0.03705 0.03235 0.10498 0.02028 17 5 H 1S 0.04868 -0.30275 -0.17667 -0.22417 0.49852 18 6 H 1S -0.05378 -0.00092 -0.07669 -0.04663 -0.10755 19 7 C 1S -0.30304 0.30019 0.05089 0.05158 -0.29588 20 1PX 0.12404 -0.04407 -0.00542 0.07710 -0.06869 21 1PY 0.13668 -0.17471 -0.08878 -0.05483 0.23485 22 1PZ -0.27962 0.01835 -0.13396 -0.20535 0.24373 23 8 C 1S -0.32413 -0.21969 0.17059 0.21948 0.00700 24 1PX -0.19880 -0.04073 -0.05964 -0.06715 0.06629 25 1PY 0.29067 0.28746 0.01149 -0.09043 -0.09277 26 1PZ 0.09321 -0.02469 0.07596 0.10020 -0.08954 27 9 H 1S 0.09134 0.00371 -0.00828 -0.09963 -0.10385 28 10 C 1S 0.16238 0.51336 0.06473 -0.25029 0.17996 29 1PX 0.03403 0.02110 -0.13108 0.04782 -0.08823 30 1PY 0.39987 0.08318 -0.13790 -0.03280 -0.21985 31 1PZ -0.03848 -0.08072 0.21328 -0.03717 0.15710 32 11 C 1S 0.20779 -0.31178 0.16064 0.18481 0.00177 33 1PX 0.11516 0.03847 0.00080 -0.02905 0.07686 34 1PY 0.28963 -0.26100 -0.03038 -0.00530 -0.01364 35 1PZ -0.26168 0.00224 0.02371 0.02342 -0.16568 36 12 H 1S -0.07339 0.02723 -0.22731 -0.21672 0.13477 37 13 H 1S 0.10637 -0.29714 -0.30481 0.20830 -0.34365 38 14 H 1S 0.16710 0.01341 -0.16974 -0.15908 -0.00883 39 15 S 1S 0.00657 0.00231 0.00273 0.00132 0.00023 40 1PX 0.01658 0.00801 -0.00029 -0.00244 -0.00294 41 1PY -0.01056 -0.00562 -0.00317 0.00264 -0.00333 42 1PZ 0.00272 0.01296 -0.00319 -0.00746 -0.00810 43 1D 0 -0.00851 0.00303 0.00366 0.00586 -0.00357 44 1D+1 -0.00172 -0.01024 -0.00300 -0.00029 0.00968 45 1D-1 -0.00592 0.00915 0.00556 0.00203 -0.00900 46 1D+2 -0.00730 -0.01096 -0.00577 -0.00440 0.00518 47 1D-2 0.00422 -0.00038 -0.00385 -0.00456 0.00432 48 16 O 1S -0.00323 -0.00155 0.00046 0.00094 -0.00235 49 1PX 0.01576 -0.00885 0.00460 0.00172 0.00689 50 1PY -0.01002 0.00515 0.00374 -0.00069 -0.00374 51 1PZ 0.00537 -0.00921 0.00732 0.00657 0.00337 52 17 O 1S 0.00164 0.00128 0.00048 -0.00084 0.00054 53 1PX -0.00684 -0.00319 0.00203 0.00205 0.00121 54 1PY -0.00064 -0.00225 0.00044 0.00279 -0.00024 55 1PZ -0.00201 -0.00749 0.00138 0.00364 0.00509 56 18 H 1S 0.06028 0.00214 -0.08668 0.17142 0.12536 57 19 H 1S -0.03677 -0.02067 -0.04411 -0.10107 -0.01032 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21973 0.22278 0.22700 1 1 C 1S -0.03898 0.03085 -0.27208 0.39436 -0.23992 2 1PX 0.22178 0.07644 -0.09870 0.12177 -0.01102 3 1PY -0.13478 0.48751 0.03204 -0.00473 -0.00685 4 1PZ -0.29054 0.17789 0.11792 -0.13430 0.01388 5 2 C 1S 0.16368 0.06893 0.04046 0.03837 0.12060 6 1PX 0.14705 0.03849 0.03833 -0.13349 0.05851 7 1PY 0.12386 -0.16450 -0.00283 -0.01669 -0.00867 8 1PZ -0.11765 -0.13511 -0.03180 0.13842 -0.08027 9 3 C 1S 0.12429 0.23989 0.03264 -0.05776 0.08268 10 1PX -0.03324 -0.01338 0.04140 -0.06465 -0.03649 11 1PY 0.09186 0.08402 0.10509 0.03678 0.07354 12 1PZ 0.08209 0.06459 0.00380 0.08036 0.06434 13 4 C 1S -0.08340 -0.03384 -0.11447 0.19044 -0.08586 14 1PX -0.10733 0.15892 -0.15303 0.11562 0.16321 15 1PY 0.12361 0.23129 0.04380 0.11005 0.05276 16 1PZ 0.17492 -0.05430 0.18499 -0.06736 -0.14098 17 5 H 1S 0.12090 0.11167 -0.18295 -0.17758 -0.04447 18 6 H 1S -0.32212 0.32350 0.31983 -0.39294 0.17029 19 7 C 1S 0.10192 -0.07969 0.04152 0.01354 0.02844 20 1PX -0.11415 -0.07398 0.04527 0.06652 -0.05641 21 1PY -0.05157 -0.06552 -0.07385 -0.10953 -0.14716 22 1PZ 0.25811 0.10161 -0.15743 -0.18714 0.04877 23 8 C 1S -0.16227 -0.14107 -0.18601 -0.10861 0.10304 24 1PX -0.00220 -0.04502 0.19273 0.09718 -0.06713 25 1PY -0.11415 -0.08338 -0.20921 -0.14166 -0.08113 26 1PZ -0.04009 -0.00035 -0.26103 -0.13122 0.09655 27 9 H 1S 0.17670 -0.18645 0.24219 -0.26542 -0.15066 28 10 C 1S -0.12123 -0.06192 -0.07434 -0.05254 -0.05374 29 1PX 0.15700 0.07487 -0.12830 -0.08970 0.04038 30 1PY 0.11715 0.09074 0.02604 -0.02159 -0.16190 31 1PZ -0.23562 -0.09977 0.20393 0.14047 -0.06100 32 11 C 1S -0.21524 0.00007 0.11864 -0.00164 -0.38429 33 1PX -0.06182 -0.01944 -0.03970 -0.00706 0.02365 34 1PY -0.12501 -0.09522 0.15705 0.26669 0.35144 35 1PZ 0.13963 0.03861 0.07833 0.02293 0.02067 36 12 H 1S 0.20300 0.12748 0.46961 0.26496 -0.11781 37 13 H 1S 0.33119 0.16391 -0.11732 -0.09495 0.02045 38 14 H 1S 0.04024 -0.09504 0.05180 0.23786 0.57928 39 15 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 40 1PX 0.00307 0.00321 0.00018 -0.00057 -0.00219 41 1PY 0.00198 -0.00069 0.00315 0.00255 0.00021 42 1PZ 0.00472 0.00169 0.00459 0.00254 -0.00287 43 1D 0 0.00621 -0.00022 -0.00428 -0.00388 0.00905 44 1D+1 -0.00683 -0.00544 -0.00131 -0.00131 -0.00426 45 1D-1 -0.00664 -0.00697 0.00085 -0.00127 -0.00508 46 1D+2 0.00066 0.00026 0.00256 0.00478 0.00023 47 1D-2 -0.00065 0.00074 -0.00701 -0.00314 -0.00239 48 16 O 1S -0.00002 -0.00044 0.00133 0.00166 -0.00104 49 1PX -0.00411 0.00372 -0.00358 0.00027 0.00021 50 1PY 0.00517 0.00112 0.00088 0.00059 0.00582 51 1PZ -0.00888 -0.00131 -0.00093 0.00012 -0.00277 52 17 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 53 1PX -0.00119 -0.00083 -0.00007 0.00079 0.00184 54 1PY -0.00143 -0.00004 0.00110 0.00080 -0.00079 55 1PZ -0.00121 0.00002 -0.00423 -0.00195 0.00322 56 18 H 1S 0.09125 -0.47142 0.16963 -0.27415 0.17880 57 19 H 1S -0.18645 0.01641 -0.14828 -0.10478 0.20449 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27505 0.28503 0.29043 1 1 C 1S -0.12892 -0.23340 -0.00029 0.00106 -0.00213 2 1PX 0.00457 -0.06336 -0.00092 -0.00050 0.00106 3 1PY -0.14812 -0.08670 -0.00020 -0.00023 0.00118 4 1PZ -0.08239 0.02307 0.00015 0.00124 -0.00144 5 2 C 1S 0.09452 -0.01335 -0.00049 -0.00077 0.00333 6 1PX 0.02139 0.09199 0.00083 -0.00289 0.00281 7 1PY 0.14177 0.07161 -0.00035 -0.00035 -0.00098 8 1PZ 0.05464 -0.06285 0.00101 -0.00036 -0.00125 9 3 C 1S -0.01370 -0.02572 -0.00135 0.00213 0.00534 10 1PX -0.15782 -0.07129 0.00101 -0.01223 0.00089 11 1PY 0.03324 -0.20899 0.00051 -0.00362 0.00013 12 1PZ 0.18907 -0.01943 -0.00129 -0.00906 0.00655 13 4 C 1S -0.13859 0.53330 -0.00029 0.00372 -0.00179 14 1PX 0.30192 0.07306 -0.00068 0.00288 -0.00006 15 1PY -0.08945 0.19307 -0.00065 -0.00290 0.00417 16 1PZ -0.36099 0.00900 0.00003 0.00152 -0.00193 17 5 H 1S -0.05832 0.00402 -0.00233 0.00138 -0.00171 18 6 H 1S -0.03652 0.13896 0.00064 -0.00002 0.00066 19 7 C 1S 0.06101 0.04092 0.00899 -0.00528 0.00685 20 1PX 0.02512 -0.00337 -0.01619 0.00978 -0.01259 21 1PY 0.01992 0.04010 0.00620 -0.00181 -0.00301 22 1PZ -0.03822 0.03304 -0.02110 0.00226 -0.00974 23 8 C 1S -0.21691 -0.08034 -0.00046 -0.01588 -0.01946 24 1PX 0.01172 -0.03177 0.00551 0.02390 0.01814 25 1PY -0.07480 0.03339 0.00172 0.00499 -0.00653 26 1PZ -0.08044 0.02375 -0.00119 0.01864 0.03391 27 9 H 1S -0.24208 -0.49192 0.00077 -0.00175 -0.00093 28 10 C 1S -0.02122 0.03325 0.00250 0.00323 0.00011 29 1PX 0.00165 0.01360 -0.00374 -0.00150 -0.00510 30 1PY 0.14178 0.05752 0.00048 0.00411 0.00178 31 1PZ 0.00933 -0.02713 -0.00106 0.00196 -0.00774 32 11 C 1S 0.16154 0.00787 0.00413 0.00363 -0.00137 33 1PX -0.03955 -0.00721 0.00677 -0.00262 0.00206 34 1PY -0.15576 -0.07098 -0.00104 -0.00088 -0.00006 35 1PZ 0.04950 0.01093 0.00011 -0.00219 0.00139 36 12 H 1S 0.21808 0.03072 0.00145 0.00390 0.00163 37 13 H 1S 0.05735 0.01752 -0.00217 -0.00241 0.00193 38 14 H 1S -0.25003 -0.06138 -0.00278 -0.00297 0.00117 39 15 S 1S 0.00038 0.00052 -0.11568 -0.00104 -0.06753 40 1PX 0.00551 0.00216 0.00460 -0.03518 -0.02575 41 1PY 0.00101 0.00117 -0.00329 -0.01122 -0.01406 42 1PZ 0.00623 0.00424 0.01821 -0.02121 0.06727 43 1D 0 -0.00302 -0.00234 0.40015 0.79323 0.00675 44 1D+1 -0.00520 -0.00540 -0.19927 0.29390 0.81980 45 1D-1 0.00035 0.00328 -0.43122 -0.17707 0.36570 46 1D+2 -0.00278 -0.00058 0.25966 -0.21950 0.20888 47 1D-2 -0.00132 0.00323 0.64505 -0.43619 0.31349 48 16 O 1S 0.00095 -0.00002 0.06118 0.00311 0.04731 49 1PX -0.00192 -0.00266 -0.13478 0.03280 -0.04588 50 1PY -0.00177 -0.00081 0.06037 0.00984 0.11885 51 1PZ -0.00189 -0.00189 0.17355 0.03961 0.07418 52 17 O 1S -0.00071 0.00011 0.06418 0.00169 0.04117 53 1PX -0.00312 -0.00034 -0.06451 0.06324 0.00624 54 1PY 0.00038 0.00015 -0.19465 0.01629 -0.11782 55 1PZ -0.00464 -0.00192 0.11896 0.06367 -0.01585 56 18 H 1S 0.21818 0.27071 0.00047 -0.00017 0.00036 57 19 H 1S 0.49658 -0.41832 0.00034 -0.00121 0.00015 56 57 V V Eigenvalues -- 0.29772 0.32660 1 1 C 1S -0.00128 0.00009 2 1PX -0.00004 0.00008 3 1PY -0.00046 0.00021 4 1PZ -0.00010 0.00014 5 2 C 1S -0.00076 -0.00071 6 1PX 0.00309 -0.00114 7 1PY 0.00115 0.00069 8 1PZ -0.00014 -0.00085 9 3 C 1S 0.00234 0.00056 10 1PX 0.00092 0.00002 11 1PY -0.00003 0.00184 12 1PZ 0.00244 0.00101 13 4 C 1S -0.00079 -0.00111 14 1PX 0.00067 -0.00058 15 1PY 0.00194 0.00054 16 1PZ -0.00042 -0.00046 17 5 H 1S -0.00506 0.00006 18 6 H 1S 0.00079 -0.00014 19 7 C 1S 0.01719 -0.01428 20 1PX -0.02818 0.02758 21 1PY 0.00995 -0.00316 22 1PZ -0.01592 0.01315 23 8 C 1S -0.00574 -0.00152 24 1PX -0.00027 0.00085 25 1PY 0.01063 -0.00034 26 1PZ 0.01541 0.00164 27 9 H 1S -0.00080 0.00059 28 10 C 1S 0.00392 -0.00084 29 1PX 0.00140 -0.00087 30 1PY 0.00339 0.00055 31 1PZ 0.00162 -0.00050 32 11 C 1S 0.00096 -0.00022 33 1PX 0.00241 -0.00036 34 1PY -0.00317 -0.00030 35 1PZ 0.00167 -0.00040 36 12 H 1S -0.00532 0.00064 37 13 H 1S -0.00173 0.00026 38 14 H 1S -0.00198 -0.00091 39 15 S 1S -0.02883 -0.02097 40 1PX -0.00625 0.08279 41 1PY -0.01391 -0.19703 42 1PZ 0.01386 -0.03229 43 1D 0 -0.24840 0.30922 44 1D+1 0.20827 -0.33023 45 1D-1 -0.50373 0.55504 46 1D+2 0.64877 0.54605 47 1D-2 -0.41793 -0.16078 48 16 O 1S 0.01526 -0.07296 49 1PX -0.13446 0.08445 50 1PY 0.00311 -0.16517 51 1PZ -0.04464 -0.04245 52 17 O 1S 0.01954 0.10658 53 1PX 0.11301 0.08702 54 1PY -0.01897 -0.23157 55 1PZ 0.09247 -0.02851 56 18 H 1S 0.00092 -0.00019 57 19 H 1S -0.00016 0.00082 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12366 2 1PX 0.04882 1.02645 3 1PY 0.02265 0.00597 1.12478 4 1PZ -0.04008 -0.00985 0.05621 1.04500 5 2 C 1S 0.33159 -0.38363 -0.17399 0.30869 1.10025 6 1PX 0.36358 0.10411 -0.36252 0.67031 -0.01665 7 1PY 0.17283 -0.36718 0.13919 -0.02620 -0.00497 8 1PZ -0.29113 0.67626 -0.03485 0.22669 0.01315 9 3 C 1S -0.01106 0.01712 -0.01467 -0.01656 0.27440 10 1PX -0.00855 0.00559 0.00086 -0.00723 0.20897 11 1PY 0.00468 -0.01879 0.00980 0.01540 -0.25396 12 1PZ 0.01001 -0.01594 0.00531 0.01391 -0.33932 13 4 C 1S -0.01918 -0.00429 -0.01527 -0.00834 -0.01216 14 1PX -0.01502 -0.13011 0.04770 -0.12274 -0.01093 15 1PY -0.00177 0.05481 -0.04359 0.06141 0.01986 16 1PZ 0.01031 -0.11346 0.07116 -0.11577 0.01950 17 5 H 1S -0.00920 0.01485 -0.00679 0.00326 -0.02155 18 6 H 1S 0.55738 0.32225 -0.46736 -0.57560 -0.00896 19 7 C 1S -0.01911 0.00934 0.03279 -0.00107 0.26428 20 1PX -0.00185 0.02683 -0.02161 0.03198 0.13731 21 1PY -0.00833 0.01291 0.02987 -0.02276 0.45203 22 1PZ 0.01120 0.00983 -0.00235 0.00508 0.04962 23 8 C 1S 0.01853 -0.02737 -0.00213 0.01010 -0.01360 24 1PX 0.02880 0.00162 -0.02830 0.05263 -0.01723 25 1PY 0.01379 -0.01351 -0.00629 0.01556 -0.00731 26 1PZ -0.01411 0.04660 -0.01324 0.01924 0.02656 27 9 H 1S 0.00049 -0.00286 0.00684 0.00962 -0.01743 28 10 C 1S 0.00387 -0.00641 -0.00166 0.00395 -0.02153 29 1PX 0.00170 -0.01861 0.00481 -0.01225 -0.01865 30 1PY 0.00166 -0.00196 0.00074 -0.00056 -0.00196 31 1PZ -0.00079 -0.01106 0.00620 -0.01419 0.00515 32 11 C 1S 0.01957 -0.03721 -0.00201 -0.00882 -0.00492 33 1PX -0.00325 -0.09722 0.05682 -0.09992 -0.01438 34 1PY 0.01631 -0.02340 -0.00275 -0.00039 -0.01994 35 1PZ -0.03105 0.00555 0.03225 -0.04103 0.01041 36 12 H 1S -0.00598 0.00906 -0.00085 -0.00312 0.04052 37 13 H 1S 0.00459 -0.00938 0.00057 -0.00201 0.00418 38 14 H 1S -0.00505 0.01084 0.00279 0.00090 0.04494 39 15 S 1S 0.00395 0.01893 -0.01399 0.02510 -0.00282 40 1PX 0.00335 -0.01260 0.00060 -0.00431 -0.00782 41 1PY 0.00125 0.00185 -0.00407 0.00475 -0.00923 42 1PZ 0.00335 -0.00242 -0.00533 0.00482 -0.01925 43 1D 0 -0.00010 0.00038 -0.00020 0.00059 -0.00160 44 1D+1 0.00047 -0.00209 0.00074 -0.00152 0.00009 45 1D-1 -0.00167 -0.00681 0.00561 -0.00931 0.00504 46 1D+2 0.00220 0.01196 -0.00883 0.01520 -0.00624 47 1D-2 0.00019 0.00604 -0.00308 0.00558 0.00343 48 16 O 1S 0.00323 0.00761 -0.00808 0.01341 -0.00806 49 1PX 0.01088 0.05871 -0.04061 0.07515 -0.01698 50 1PY -0.00033 0.01307 -0.00631 0.01395 -0.01045 51 1PZ 0.00571 0.01711 -0.01360 0.02443 -0.01039 52 17 O 1S -0.00056 -0.00359 0.00263 -0.00444 0.00180 53 1PX -0.00158 0.00952 -0.00210 0.00569 0.00548 54 1PY 0.00135 0.01381 -0.00842 0.01537 -0.00096 55 1PZ -0.00222 -0.00178 0.00476 -0.00637 0.01134 56 18 H 1S 0.55456 0.29558 0.74824 0.08230 -0.00678 57 19 H 1S 0.00723 0.00279 0.00527 0.00186 0.05406 6 7 8 9 10 6 1PX 0.97744 7 1PY -0.00777 0.96960 8 1PZ 0.00635 -0.00358 0.97455 9 3 C 1S -0.19687 0.25644 0.33916 1.08381 10 1PX 0.02019 0.15304 0.30801 0.00080 0.94745 11 1PY 0.13262 -0.11299 -0.31871 -0.00365 -0.00610 12 1PZ 0.29304 -0.33625 -0.23526 -0.00870 0.02257 13 4 C 1S 0.00426 -0.01106 -0.01077 0.33246 0.12806 14 1PX 0.01069 0.00138 0.00299 -0.13193 0.46288 15 1PY -0.01923 0.01199 0.02076 -0.49630 -0.35314 16 1PZ -0.00863 0.00728 0.02495 -0.10972 0.31742 17 5 H 1S 0.01444 0.03558 -0.00415 0.03913 0.02727 18 6 H 1S -0.01145 -0.01727 -0.00045 0.05333 0.03560 19 7 C 1S -0.17122 -0.42972 -0.05113 -0.01025 -0.00862 20 1PX 0.10818 -0.26626 0.04558 -0.01460 0.01135 21 1PY -0.28799 -0.56477 -0.09717 -0.02070 -0.02139 22 1PZ 0.02809 -0.09061 0.11728 -0.01115 -0.00575 23 8 C 1S 0.00843 -0.01191 -0.01300 0.26601 -0.33569 24 1PX 0.01047 -0.02338 -0.02313 0.33016 -0.20907 25 1PY 0.01212 0.00014 -0.01172 0.21609 -0.26365 26 1PZ -0.01139 0.02425 0.01824 -0.26800 0.36962 27 9 H 1S 0.01023 -0.01479 -0.01767 -0.00919 0.01032 28 10 C 1S 0.01033 0.01084 -0.00936 -0.00180 0.00387 29 1PX -0.01544 0.05245 -0.01054 0.00977 -0.01126 30 1PY -0.00674 -0.01007 -0.01405 -0.01130 0.02278 31 1PZ -0.02210 0.01783 -0.00910 0.01790 -0.02554 32 11 C 1S 0.00361 0.00903 0.00176 -0.02038 0.00580 33 1PX 0.01192 0.00518 0.01470 -0.00998 -0.00526 34 1PY 0.01330 0.02477 0.01900 -0.01471 0.00627 35 1PZ -0.01097 -0.02494 0.00414 -0.01178 0.02020 36 12 H 1S -0.02415 0.03186 0.04166 -0.01132 0.00986 37 13 H 1S -0.00123 -0.00503 0.00271 0.04528 -0.05303 38 14 H 1S -0.03043 -0.05921 -0.01110 0.00584 -0.00253 39 15 S 1S -0.00630 0.00658 -0.00424 -0.00673 0.00475 40 1PX -0.00791 0.02508 -0.00223 0.03425 -0.06295 41 1PY 0.01144 0.01449 0.00596 0.01316 -0.02735 42 1PZ 0.03832 0.00856 0.01860 0.00401 -0.01225 43 1D 0 0.00133 0.00101 -0.00083 -0.00057 -0.00191 44 1D+1 0.00088 -0.00102 0.00056 0.00753 -0.01667 45 1D-1 -0.00843 -0.00304 -0.00387 0.00394 -0.00606 46 1D+2 0.00075 0.01068 0.00034 0.00252 -0.00523 47 1D-2 -0.00415 -0.00091 -0.00105 -0.00087 0.00092 48 16 O 1S 0.01663 -0.00225 0.00874 -0.00414 0.00427 49 1PX -0.00767 0.01478 -0.01203 -0.02669 0.03337 50 1PY -0.01171 0.01089 -0.01347 -0.01005 0.00753 51 1PZ 0.00854 0.00202 0.00503 -0.01772 0.01655 52 17 O 1S -0.00095 -0.00319 0.00009 -0.00087 0.00150 53 1PX 0.00126 -0.01710 0.00035 -0.02309 0.02397 54 1PY -0.00541 0.00618 -0.00434 -0.00505 0.00814 55 1PZ -0.01670 -0.00776 -0.00611 -0.00624 0.01283 56 18 H 1S -0.00759 0.00969 0.01349 -0.01734 -0.01118 57 19 H 1S -0.03087 0.04467 0.05493 -0.00863 -0.01841 11 12 13 14 15 11 1PY 0.95043 12 1PZ -0.00343 0.94874 13 4 C 1S 0.46874 0.09928 1.12163 14 1PX -0.35614 0.31809 0.01795 1.09720 15 1PY -0.43501 -0.30684 0.06128 -0.00320 1.03472 16 1PZ -0.31485 0.44302 0.01574 -0.05519 0.00178 17 5 H 1S -0.03150 -0.04128 -0.00740 0.00374 0.00875 18 6 H 1S -0.03879 -0.05587 0.00680 0.00551 0.00295 19 7 C 1S 0.00850 0.01222 0.01876 -0.01124 -0.02274 20 1PX 0.02406 0.00884 0.01788 0.04191 -0.04916 21 1PY 0.01199 0.02747 0.02896 -0.02088 -0.03125 22 1PZ 0.00127 0.01068 0.00785 0.01190 -0.01610 23 8 C 1S -0.21791 0.23280 -0.01837 0.03109 0.01160 24 1PX -0.27330 0.35475 -0.00255 -0.01695 0.02841 25 1PY -0.07678 0.17388 -0.01546 0.01419 0.00663 26 1PZ 0.17260 -0.04316 -0.00032 -0.04671 -0.00915 27 9 H 1S -0.00962 -0.01690 0.55617 0.57679 0.38173 28 10 C 1S 0.00131 0.00059 0.01985 -0.02965 -0.01223 29 1PX -0.03012 0.00760 -0.01593 -0.08098 0.06739 30 1PY 0.00218 -0.00178 0.02844 -0.04646 -0.01489 31 1PZ -0.01117 0.00765 -0.01493 -0.05243 0.04682 32 11 C 1S 0.01529 -0.00339 0.00308 -0.00301 -0.00535 33 1PX 0.02031 -0.05217 0.00399 0.01729 -0.01394 34 1PY 0.00976 -0.00217 0.00079 0.00043 -0.00303 35 1PZ 0.01323 -0.03494 0.00145 0.00880 -0.00939 36 12 H 1S 0.01537 0.00184 -0.00964 0.00262 0.00708 37 13 H 1S -0.03086 0.02704 -0.00612 0.01359 0.00536 38 14 H 1S -0.00618 0.00387 0.00453 -0.00684 -0.00264 39 15 S 1S 0.00289 -0.00248 0.00419 0.00800 -0.01079 40 1PX -0.01402 -0.03574 0.00152 0.02593 -0.01025 41 1PY 0.00237 -0.01404 -0.00040 -0.00002 0.00129 42 1PZ 0.00016 -0.00758 0.00622 0.05346 -0.03384 43 1D 0 0.00053 -0.00071 0.00050 0.00602 -0.00311 44 1D+1 -0.00403 -0.00417 -0.00021 0.00106 0.00129 45 1D-1 -0.00234 0.00078 -0.00192 -0.00973 0.00704 46 1D+2 -0.00146 -0.00274 0.00018 -0.00100 0.00065 47 1D-2 0.00140 -0.00044 -0.00053 -0.00510 0.00200 48 16 O 1S 0.00345 0.00176 0.00189 0.00994 -0.00802 49 1PX 0.01390 0.00615 0.00464 0.01961 -0.01869 50 1PY 0.00341 0.00250 0.00075 0.01448 -0.00916 51 1PZ 0.01029 0.00273 0.00285 -0.00045 -0.00543 52 17 O 1S -0.00140 0.00122 -0.00052 0.00347 -0.00169 53 1PX 0.01455 0.00383 -0.00077 0.00527 -0.00701 54 1PY 0.00433 0.00241 0.00090 -0.01207 0.00333 55 1PZ 0.00085 0.00593 -0.00317 -0.02447 0.01378 56 18 H 1S 0.01250 0.01828 0.00134 0.00702 -0.00571 57 19 H 1S -0.00700 0.01127 0.55653 -0.36835 0.41207 16 17 18 19 20 16 1PZ 1.10444 17 5 H 1S 0.00734 0.85682 18 6 H 1S -0.00218 0.01823 0.84340 19 7 C 1S -0.01479 0.57152 -0.02032 1.12765 20 1PX 0.04154 0.22633 -0.00549 0.04639 0.80892 21 1PY -0.02349 -0.40265 -0.02326 -0.03411 0.03041 22 1PZ 0.01316 -0.64969 -0.00332 -0.04652 -0.09333 23 8 C 1S -0.00852 0.01083 -0.00817 -0.02762 0.03948 24 1PX -0.02546 -0.00404 -0.00977 0.01508 -0.20461 25 1PY 0.00504 -0.00243 -0.00504 0.01034 -0.01364 26 1PZ -0.02717 -0.00824 0.01044 0.03403 -0.19675 27 9 H 1S -0.41750 -0.00342 -0.00153 0.00500 -0.00415 28 10 C 1S -0.02095 0.04486 -0.00127 0.00320 -0.00469 29 1PX -0.09049 0.03820 0.00340 -0.01749 0.05680 30 1PY -0.03758 -0.03202 -0.00180 -0.00395 -0.00632 31 1PZ -0.05742 -0.04142 0.00184 -0.00728 0.05585 32 11 C 1S -0.00342 -0.02077 0.00447 0.29438 -0.16683 33 1PX 0.02194 -0.00991 0.00075 0.14777 0.48999 34 1PY -0.00032 -0.01400 0.00502 0.24753 -0.15079 35 1PZ 0.01120 0.02342 -0.00474 -0.41319 0.45087 36 12 H 1S 0.00781 0.00875 0.00943 0.01159 -0.01584 37 13 H 1S 0.00848 -0.01503 -0.00053 0.04056 -0.00267 38 14 H 1S -0.00624 -0.01180 -0.00377 -0.01773 0.01061 39 15 S 1S 0.00870 0.00617 0.00090 0.02225 -0.10862 40 1PX 0.02155 0.01829 0.00146 -0.00293 0.06419 41 1PY -0.00028 -0.01290 0.00103 -0.02203 0.03393 42 1PZ 0.05093 -0.01984 0.00051 -0.03324 0.03270 43 1D 0 0.00523 -0.00164 -0.00007 -0.00239 0.01185 44 1D+1 0.00013 -0.00266 -0.00019 -0.00123 -0.00332 45 1D-1 -0.01035 0.00775 -0.00040 0.00104 0.03533 46 1D+2 -0.00081 -0.00584 0.00103 0.00203 -0.04256 47 1D-2 -0.00472 -0.00680 0.00026 0.00400 -0.03802 48 16 O 1S 0.01022 -0.00384 0.00038 -0.00036 -0.08093 49 1PX 0.02163 0.00328 0.00251 0.09430 -0.37823 50 1PY 0.01421 -0.01071 0.00016 -0.03042 0.09861 51 1PZ 0.00133 -0.00374 0.00029 0.03050 -0.13338 52 17 O 1S 0.00289 0.00226 -0.00026 0.00093 0.01025 53 1PX 0.00689 -0.00557 -0.00108 0.00319 -0.03328 54 1PY -0.01040 -0.00058 0.00064 0.00765 -0.05313 55 1PZ -0.02317 0.00879 -0.00041 0.01148 -0.00507 56 18 H 1S -0.00924 0.00193 0.00345 0.05666 0.02084 57 19 H 1S 0.58952 0.00987 0.00619 -0.00780 -0.00354 21 22 23 24 25 21 1PY 0.95530 22 1PZ 0.05962 0.98536 23 8 C 1S -0.01703 0.00071 1.12057 24 1PX 0.04375 -0.07451 -0.06162 1.08891 25 1PY -0.01538 0.01032 0.04140 -0.02638 1.02307 26 1PZ 0.06352 -0.07517 0.01002 0.03470 0.03545 27 9 H 1S 0.00796 -0.00038 0.05530 0.04934 0.04074 28 10 C 1S -0.00181 -0.00878 0.29602 0.03701 -0.49036 29 1PX -0.00958 0.00426 -0.05294 0.47343 0.02440 30 1PY 0.00586 0.01304 0.49196 0.06245 -0.62861 31 1PZ -0.03105 0.02590 -0.08431 0.25386 0.06163 32 11 C 1S -0.22788 0.40209 0.00074 -0.00745 0.00958 33 1PX -0.25793 0.42710 0.00564 -0.06197 -0.01522 34 1PY -0.04574 0.26697 -0.01059 -0.00542 0.02469 35 1PZ 0.22278 -0.27557 -0.00045 -0.04242 0.02129 36 12 H 1S 0.00578 -0.00127 0.56478 -0.40284 0.43879 37 13 H 1S -0.03271 0.05707 -0.02202 -0.00295 0.02562 38 14 H 1S -0.00646 -0.00901 0.03948 0.01815 -0.06033 39 15 S 1S 0.03150 -0.04278 0.01507 -0.05291 0.00025 40 1PX -0.02664 0.01915 0.07999 -0.13439 0.00689 41 1PY -0.01571 0.01785 0.01053 -0.02443 0.02748 42 1PZ -0.00228 0.01783 0.10935 -0.25978 0.00096 43 1D 0 -0.00521 0.00617 0.01644 -0.03703 0.00299 44 1D+1 0.00225 -0.00041 0.02087 -0.03038 0.00045 45 1D-1 -0.01346 0.01101 -0.00837 0.03224 0.01151 46 1D+2 0.01204 -0.01209 0.00596 -0.01249 0.00451 47 1D-2 0.01240 -0.01060 -0.00709 0.01370 0.00545 48 16 O 1S 0.02928 -0.02673 0.00871 -0.03946 0.00191 49 1PX 0.13377 -0.15286 -0.01719 -0.01038 -0.01171 50 1PY -0.00422 0.03764 -0.00410 0.00498 -0.00331 51 1PZ 0.04286 -0.02695 -0.02671 0.03372 -0.00084 52 17 O 1S -0.00170 0.00318 0.00262 -0.00462 -0.00613 53 1PX 0.01297 -0.00935 -0.03643 0.05895 -0.00718 54 1PY 0.01347 -0.01972 -0.01264 0.02337 0.00834 55 1PZ -0.00134 -0.00363 -0.04792 0.10689 -0.00255 56 18 H 1S 0.07227 0.00025 0.00503 0.00275 0.00196 57 19 H 1S -0.01287 -0.00275 -0.01958 -0.01684 -0.01041 26 27 28 29 30 26 1PZ 1.11326 27 9 H 1S -0.03980 0.84105 28 10 C 1S 0.04754 -0.00603 1.10802 29 1PX 0.34402 0.00992 -0.02174 0.94278 30 1PY 0.09823 -0.00933 -0.03361 0.02742 0.97485 31 1PZ 0.34733 0.00943 0.05852 -0.06799 -0.02361 32 11 C 1S 0.00613 -0.00198 0.28482 0.23951 -0.26104 33 1PX -0.06320 -0.00725 -0.18679 0.32226 0.17279 34 1PY -0.01670 -0.00181 0.27021 0.19068 -0.12302 35 1PZ -0.02326 -0.00565 0.36157 0.45969 -0.30308 36 12 H 1S 0.53218 0.00519 -0.01357 0.01395 -0.00947 37 13 H 1S -0.00204 0.01050 0.57055 -0.39611 -0.36578 38 14 H 1S 0.01926 0.00097 -0.01478 -0.01744 0.00207 39 15 S 1S -0.07188 -0.00176 -0.00804 0.07887 0.00020 40 1PX -0.19635 0.00456 0.01046 -0.08487 0.00190 41 1PY -0.03068 0.00190 -0.00971 -0.01175 -0.00911 42 1PZ -0.27046 -0.00188 0.00700 -0.03303 0.00448 43 1D 0 -0.03083 0.00020 0.00001 -0.01679 -0.00016 44 1D+1 -0.04924 0.00137 0.00135 -0.01382 0.00243 45 1D-1 0.03515 0.00157 -0.00283 -0.01037 -0.00544 46 1D+2 -0.02589 -0.00018 -0.00552 0.02372 -0.00269 47 1D-2 0.01022 -0.00006 -0.00486 0.03209 -0.00372 48 16 O 1S -0.03313 -0.00132 -0.00324 0.01062 -0.00106 49 1PX -0.00880 -0.00578 -0.01048 0.13567 0.00249 50 1PY 0.02539 -0.00109 0.00457 -0.02835 0.00351 51 1PZ 0.04404 -0.00317 -0.01583 0.07038 -0.00401 52 17 O 1S -0.00503 0.00030 0.00540 -0.01206 0.00389 53 1PX 0.08550 -0.00187 0.00010 0.05685 0.00449 54 1PY 0.02055 -0.00077 -0.01368 0.05650 -0.00866 55 1PZ 0.10612 0.00086 0.00109 0.03300 0.00248 56 18 H 1S -0.00694 0.03915 -0.00202 -0.00552 0.00098 57 19 H 1S 0.01288 0.00614 0.00392 -0.00101 0.00500 31 32 33 34 35 31 1PZ 0.98001 32 11 C 1S -0.33554 1.10374 33 1PX 0.43279 0.01120 1.13450 34 1PY -0.27446 -0.07374 0.00862 1.08363 35 1PZ -0.16411 0.00982 0.06322 -0.00086 1.01794 36 12 H 1S 0.01672 0.04527 -0.02963 0.03779 0.04461 37 13 H 1S 0.59042 -0.01923 0.00803 -0.01304 -0.02054 38 14 H 1S 0.00317 0.57446 -0.05225 -0.79003 0.01527 39 15 S 1S 0.05526 -0.00026 0.01220 -0.00048 0.00210 40 1PX -0.06544 0.00115 0.08084 0.00056 0.04023 41 1PY 0.00079 -0.00036 0.05918 -0.00439 0.02308 42 1PZ -0.02070 -0.00985 0.18786 -0.01629 0.11138 43 1D 0 -0.01111 0.00416 0.00930 0.00278 -0.00121 44 1D+1 -0.01219 -0.00170 0.01341 -0.00043 0.00851 45 1D-1 -0.00717 0.00192 -0.03541 0.00402 -0.02166 46 1D+2 0.01910 0.00217 0.02818 -0.00112 0.00877 47 1D-2 0.02485 0.00249 -0.00811 0.00098 -0.00865 48 16 O 1S 0.01123 -0.00277 0.07540 -0.00475 0.03685 49 1PX 0.10118 0.00050 0.06069 -0.00656 0.02660 50 1PY -0.01725 0.00523 0.00493 -0.00117 0.00177 51 1PZ 0.05220 -0.01551 0.00531 -0.00603 0.01436 52 17 O 1S -0.01092 0.00008 -0.00606 0.00062 -0.00050 53 1PX 0.04041 -0.00184 -0.05654 -0.00021 -0.02637 54 1PY 0.04314 0.00009 -0.01240 0.00013 -0.01370 55 1PZ 0.01945 0.00402 -0.10395 0.00771 -0.06093 56 18 H 1S -0.00054 -0.00696 0.00124 -0.00863 0.01242 57 19 H 1S -0.00313 -0.00094 0.00476 -0.00046 0.00383 36 37 38 39 40 36 12 H 1S 0.83223 37 13 H 1S -0.01422 0.86339 38 14 H 1S -0.01022 -0.01285 0.83327 39 15 S 1S -0.00072 0.00853 0.00648 1.88224 40 1PX -0.00107 0.00927 -0.00129 -0.16253 0.81780 41 1PY 0.00707 0.00105 -0.00506 -0.13081 0.04542 42 1PZ 0.01510 0.01663 0.00535 0.15657 -0.02691 43 1D 0 0.00598 0.00102 -0.00228 0.07640 -0.04069 44 1D+1 -0.00347 0.00082 0.00016 0.02231 -0.05965 45 1D-1 0.00709 -0.00161 -0.00306 -0.04964 0.03488 46 1D+2 -0.00388 0.00292 0.00102 0.09703 -0.02933 47 1D-2 -0.00259 0.00101 0.00035 0.12768 -0.04138 48 16 O 1S 0.00359 0.00423 0.00573 0.04117 0.20660 49 1PX -0.01321 0.00580 0.01751 -0.08475 0.14586 50 1PY 0.01015 -0.00260 -0.00510 0.17329 0.47375 51 1PZ 0.00531 0.00426 0.01252 0.03587 0.43150 52 17 O 1S 0.00013 -0.00048 0.00058 0.06612 -0.05149 53 1PX 0.00067 -0.00520 0.00236 0.10851 0.58304 54 1PY -0.00153 0.00171 0.00048 -0.16627 0.11875 55 1PZ -0.00552 -0.00743 -0.00164 -0.02200 0.00612 56 18 H 1S -0.00310 0.00059 0.01036 -0.00176 -0.00265 57 19 H 1S 0.01701 -0.00367 -0.00056 0.00106 0.00155 41 42 43 44 45 41 1PY 0.79135 42 1PZ -0.02553 0.86870 43 1D 0 -0.06509 0.01181 0.06628 44 1D+1 0.00749 0.05539 0.00775 0.02979 45 1D-1 -0.04772 -0.01388 -0.01817 -0.04094 0.09134 46 1D+2 -0.10423 0.06290 0.06953 0.00178 -0.03122 47 1D-2 -0.02805 0.07528 0.07660 0.02947 -0.04563 48 16 O 1S -0.18860 -0.17909 -0.02533 -0.04247 0.06502 49 1PX 0.37085 0.40362 0.02803 0.03612 -0.19231 50 1PY 0.08205 -0.43217 0.06329 -0.16186 0.12252 51 1PZ -0.31465 0.13935 -0.22854 -0.02105 0.01696 52 17 O 1S 0.35352 -0.06435 -0.05956 -0.00316 -0.00263 53 1PX 0.24698 -0.02524 0.00981 0.01899 -0.03563 54 1PY -0.64471 0.26424 0.18061 -0.01903 0.04221 55 1PZ 0.16462 0.50318 -0.08844 -0.11672 0.31123 56 18 H 1S -0.00240 -0.00475 -0.00004 0.00010 0.00147 57 19 H 1S 0.00095 0.00120 -0.00002 -0.00011 -0.00048 46 47 48 49 50 46 1D+2 0.12354 47 1D-2 0.05678 0.15901 48 16 O 1S -0.04034 -0.08478 1.88944 49 1PX 0.22011 0.06125 0.08523 1.51480 50 1PY 0.16539 -0.11688 -0.14965 0.12748 1.55307 51 1PZ -0.13195 -0.28923 -0.13249 -0.01754 -0.10470 52 17 O 1S -0.08990 -0.05896 0.04406 -0.05211 -0.03652 53 1PX -0.14369 0.27803 -0.05811 -0.13453 -0.23848 54 1PY 0.23866 0.23082 -0.05511 0.01115 0.12117 55 1PZ -0.10780 -0.09878 0.08066 -0.16609 0.14685 56 18 H 1S -0.00194 0.00012 -0.00177 -0.00520 0.00001 57 19 H 1S 0.00024 0.00010 0.00001 0.00036 -0.00038 51 52 53 54 55 51 1PZ 1.65354 52 17 O 1S 0.08700 1.87499 53 1PX -0.11569 -0.05931 1.59878 54 1PY -0.15439 0.25413 0.09282 1.44900 55 1PZ -0.05944 -0.02863 -0.01669 -0.00439 1.68966 56 18 H 1S -0.00274 0.00059 0.00222 -0.00096 0.00272 57 19 H 1S -0.00020 0.00018 0.00078 0.00090 0.00052 56 57 56 18 H 1S 0.83887 57 19 H 1S -0.00193 0.83898 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12366 2 1PX 0.00000 1.02645 3 1PY 0.00000 0.00000 1.12478 4 1PZ 0.00000 0.00000 0.00000 1.04500 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10025 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97744 7 1PY 0.00000 0.96960 8 1PZ 0.00000 0.00000 0.97455 9 3 C 1S 0.00000 0.00000 0.00000 1.08381 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94745 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95043 12 1PZ 0.00000 0.94874 13 4 C 1S 0.00000 0.00000 1.12163 14 1PX 0.00000 0.00000 0.00000 1.09720 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03472 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.10444 17 5 H 1S 0.00000 0.85682 18 6 H 1S 0.00000 0.00000 0.84340 19 7 C 1S 0.00000 0.00000 0.00000 1.12765 20 1PX 0.00000 0.00000 0.00000 0.00000 0.80892 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.95530 22 1PZ 0.00000 0.98536 23 8 C 1S 0.00000 0.00000 1.12057 24 1PX 0.00000 0.00000 0.00000 1.08891 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02307 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11326 27 9 H 1S 0.00000 0.84105 28 10 C 1S 0.00000 0.00000 1.10802 29 1PX 0.00000 0.00000 0.00000 0.94278 30 1PY 0.00000 0.00000 0.00000 0.00000 0.97485 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98001 32 11 C 1S 0.00000 1.10374 33 1PX 0.00000 0.00000 1.13450 34 1PY 0.00000 0.00000 0.00000 1.08363 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01794 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83223 37 13 H 1S 0.00000 0.86339 38 14 H 1S 0.00000 0.00000 0.83327 39 15 S 1S 0.00000 0.00000 0.00000 1.88224 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81780 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79135 42 1PZ 0.00000 0.86870 43 1D 0 0.00000 0.00000 0.06628 44 1D+1 0.00000 0.00000 0.00000 0.02979 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09134 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.12354 47 1D-2 0.00000 0.15901 48 16 O 1S 0.00000 0.00000 1.88944 49 1PX 0.00000 0.00000 0.00000 1.51480 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55307 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65354 52 17 O 1S 0.00000 1.87499 53 1PX 0.00000 0.00000 1.59878 54 1PY 0.00000 0.00000 0.00000 1.44900 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.68966 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83887 57 19 H 1S 0.00000 0.83898 Gross orbital populations: 1 1 1 C 1S 1.12366 2 1PX 1.02645 3 1PY 1.12478 4 1PZ 1.04500 5 2 C 1S 1.10025 6 1PX 0.97744 7 1PY 0.96960 8 1PZ 0.97455 9 3 C 1S 1.08381 10 1PX 0.94745 11 1PY 0.95043 12 1PZ 0.94874 13 4 C 1S 1.12163 14 1PX 1.09720 15 1PY 1.03472 16 1PZ 1.10444 17 5 H 1S 0.85682 18 6 H 1S 0.84340 19 7 C 1S 1.12765 20 1PX 0.80892 21 1PY 0.95530 22 1PZ 0.98536 23 8 C 1S 1.12057 24 1PX 1.08891 25 1PY 1.02307 26 1PZ 1.11326 27 9 H 1S 0.84105 28 10 C 1S 1.10802 29 1PX 0.94278 30 1PY 0.97485 31 1PZ 0.98001 32 11 C 1S 1.10374 33 1PX 1.13450 34 1PY 1.08363 35 1PZ 1.01794 36 12 H 1S 0.83223 37 13 H 1S 0.86339 38 14 H 1S 0.83327 39 15 S 1S 1.88224 40 1PX 0.81780 41 1PY 0.79135 42 1PZ 0.86870 43 1D 0 0.06628 44 1D+1 0.02979 45 1D-1 0.09134 46 1D+2 0.12354 47 1D-2 0.15901 48 16 O 1S 1.88944 49 1PX 1.51480 50 1PY 1.55307 51 1PZ 1.65354 52 17 O 1S 1.87499 53 1PX 1.59878 54 1PY 1.44900 55 1PZ 1.68966 56 18 H 1S 0.83887 57 19 H 1S 0.83898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319882 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.358006 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843402 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877228 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.345807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005659 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.339805 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832227 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863391 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833272 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830045 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612432 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838872 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.319882 2 C -0.021841 3 C 0.069569 4 C -0.358006 5 H 0.143175 6 H 0.156598 7 C 0.122772 8 C -0.345807 9 H 0.158951 10 C -0.005659 11 C -0.339805 12 H 0.167773 13 H 0.136609 14 H 0.166728 15 S 1.169955 16 O -0.610843 17 O -0.612432 18 H 0.161128 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002156 2 C -0.021841 3 C 0.069569 4 C -0.038038 7 C 0.265947 8 C -0.178035 10 C 0.130951 11 C -0.173077 15 S 1.169955 16 O -0.610843 17 O -0.612432 APT charges: 1 1 C -0.319882 2 C -0.021841 3 C 0.069569 4 C -0.358006 5 H 0.143175 6 H 0.156598 7 C 0.122772 8 C -0.345807 9 H 0.158951 10 C -0.005659 11 C -0.339805 12 H 0.167773 13 H 0.136609 14 H 0.166728 15 S 1.169955 16 O -0.610843 17 O -0.612432 18 H 0.161128 19 H 0.161017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002156 2 C -0.021841 3 C 0.069569 4 C -0.038038 7 C 0.265947 8 C -0.178035 10 C 0.130951 11 C -0.173077 15 S 1.169955 16 O -0.610843 17 O -0.612432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0779 Z= 1.4847 Tot= 1.9354 N-N= 3.495557688074D+02 E-N=-6.274452704068D+02 KE=-3.453929530632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927420 2 O -1.107199 -1.027394 3 O -1.071305 -0.931011 4 O -1.014358 -1.021958 5 O -0.990057 -1.003299 6 O -0.899027 -0.909158 7 O -0.848108 -0.862476 8 O -0.772124 -0.773514 9 O -0.748552 -0.638214 10 O -0.716586 -0.719262 11 O -0.633581 -0.629360 12 O -0.607326 -0.580561 13 O -0.601203 -0.604294 14 O -0.586713 -0.497757 15 O -0.546540 -0.405682 16 O -0.539334 -0.464980 17 O -0.525068 -0.511766 18 O -0.518665 -0.434546 19 O -0.510344 -0.528875 20 O -0.490997 -0.485151 21 O -0.471882 -0.380357 22 O -0.454010 -0.435148 23 O -0.443488 -0.394774 24 O -0.433309 -0.382283 25 O -0.426179 -0.355273 26 O -0.402679 -0.386090 27 O -0.369119 -0.361207 28 O -0.350107 -0.281343 29 O -0.307685 -0.336494 30 V -0.030772 -0.281982 31 V -0.015043 -0.177764 32 V 0.022351 -0.140923 33 V 0.028394 -0.244915 34 V 0.044691 -0.247381 35 V 0.084174 -0.212033 36 V 0.101589 -0.067987 37 V 0.133931 -0.221187 38 V 0.138731 -0.224528 39 V 0.152067 -0.239699 40 V 0.166330 -0.180793 41 V 0.173044 -0.214224 42 V 0.188405 -0.249078 43 V 0.195934 -0.212922 44 V 0.208026 -0.210129 45 V 0.209862 -0.233948 46 V 0.211687 -0.217176 47 V 0.214687 -0.225436 48 V 0.219735 -0.241859 49 V 0.222776 -0.243522 50 V 0.227001 -0.244674 51 V 0.228413 -0.232244 52 V 0.238941 -0.253143 53 V 0.275050 -0.067952 54 V 0.285035 -0.126673 55 V 0.290435 -0.107166 56 V 0.297718 -0.108783 57 V 0.326597 -0.045366 Total kinetic energy from orbitals=-3.453929530632D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.762 -17.919 123.290 -17.779 5.510 75.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001622 -0.000001781 -0.000004935 2 6 -0.000000133 -0.000008346 0.000007396 3 6 0.000010739 -0.000006236 0.000008660 4 6 -0.000005240 0.000002652 -0.000001740 5 1 -0.000001144 0.000001183 0.000002352 6 1 0.000000270 -0.000000053 0.000000166 7 6 -0.000003699 0.000010356 -0.000005504 8 6 -0.000009989 0.000013785 -0.000009564 9 1 -0.000000193 0.000000878 -0.000000534 10 6 0.000000537 -0.000010433 0.000004495 11 6 0.000002561 0.000002380 -0.000007981 12 1 0.000003936 0.000000016 0.000006542 13 1 0.000001402 0.000000632 0.000002613 14 1 -0.000001001 -0.000000900 -0.000001614 15 16 -0.000009532 -0.000000914 -0.000002948 16 8 0.000011773 -0.000009601 0.000004618 17 8 0.000000648 0.000005993 -0.000002093 18 1 0.000000401 0.000000386 -0.000000228 19 1 0.000000285 0.000000004 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013785 RMS 0.000005354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 2.454323 0.447346 -1.161164 2 6 0 1.466571 0.000362 -0.374458 3 6 0 0.823319 0.803976 0.698507 4 6 0 1.165173 2.070938 0.975460 5 1 0 1.227870 -1.934789 -1.423577 6 1 0 2.907658 -0.142982 -1.944604 7 6 0 0.927906 -1.379429 -0.532063 8 6 0 -0.235269 0.102802 1.457946 9 1 0 1.930316 2.615097 0.442894 10 6 0 -0.168249 -1.283739 1.599821 11 6 0 0.438607 -2.052217 0.597874 12 1 0 -0.778996 0.701096 2.189672 13 1 0 -0.688081 -1.777633 2.421479 14 1 0 0.393553 -3.135174 0.621633 15 16 0 -1.568285 0.124236 -0.414310 16 8 0 -0.727444 -0.819886 -1.190987 17 8 0 -1.833343 1.512861 -0.615950 18 1 0 2.879038 1.438811 -1.077336 19 1 0 0.693956 2.655669 1.751585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339536 0.000000 3 C 2.499146 1.486883 0.000000 4 C 2.977099 2.490061 1.341178 0.000000 5 H 2.692139 2.214144 3.488228 4.669599 0.000000 6 H 1.080639 2.136034 3.496746 4.057644 2.510723 7 C 2.462281 1.489571 2.508486 3.772792 1.092336 8 C 3.769927 2.502889 1.479528 2.463247 3.820435 9 H 2.747131 2.778483 2.137976 1.079435 4.967757 10 C 4.183010 2.866937 2.480752 3.663564 3.393221 11 C 3.661303 2.493034 2.883743 4.203674 2.173244 12 H 4.663350 3.479707 2.191249 2.670312 4.902139 13 H 5.259330 3.952347 3.452197 4.509658 4.298839 14 H 4.501065 3.460512 3.963270 5.274864 2.513939 15 S 4.104091 3.037644 2.724000 3.632203 3.616170 16 O 3.424968 2.480570 2.934618 4.078279 2.262822 17 O 4.451590 3.638050 3.047650 3.440223 4.680767 18 H 1.081856 2.135003 2.789734 2.747889 3.771924 19 H 4.057053 3.488215 2.134121 1.079965 5.607051 6 7 8 9 10 6 H 0.000000 7 C 2.728277 0.000000 8 C 4.638507 2.740460 0.000000 9 H 3.776553 4.232211 3.468676 0.000000 10 C 4.829646 2.399092 1.395392 4.576394 0.000000 11 C 4.025617 1.403145 2.416183 4.902350 1.400975 12 H 5.603225 3.827524 1.090421 3.749000 2.158821 13 H 5.887623 3.390190 2.160895 5.483327 1.090540 14 H 4.675415 2.167760 3.402841 5.954763 2.168013 15 S 4.737855 2.916478 2.298420 4.379429 2.828289 16 O 3.773607 1.867473 2.847883 4.640298 2.883829 17 O 5.194635 3.999610 2.973744 4.062168 3.937405 18 H 1.804173 3.470838 4.232196 2.143554 4.885224 19 H 5.137581 4.642391 2.732547 1.800806 4.035513 11 12 13 14 15 11 C 0.000000 12 H 3.405453 0.000000 13 H 2.161100 2.491204 0.000000 14 H 1.084153 4.307039 2.500459 0.000000 15 S 3.128751 2.781451 3.526125 3.942808 0.000000 16 O 2.465430 3.707412 3.737477 3.146869 1.483781 17 O 4.398285 3.105178 4.622223 5.300463 1.428004 18 H 4.577042 4.959716 5.942352 5.475899 4.684698 19 H 4.853910 2.486335 4.691795 5.907698 4.027032 16 17 18 19 16 O 0.000000 17 O 2.644880 0.000000 18 H 4.256917 4.735494 0.000000 19 H 4.770596 3.646707 3.775993 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): 1.2978942 1.1073495 0.9394709 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 349.8886534794 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.090637 0.004550 0.031542 Rot= 1.000000 0.000007 -0.000038 -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) = 0.907781249703E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-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 0.000149138 -0.000217658 0.000112222 2 6 -0.000019320 0.000341071 -0.000204929 3 6 -0.000009825 0.000184610 0.000062782 4 6 0.000111126 0.000012901 0.000180014 5 1 -0.000171963 0.000033394 -0.000097870 6 1 -0.000028017 -0.000001972 -0.000019630 7 6 -0.005361710 0.002584388 -0.003269950 8 6 -0.002878052 0.001052999 -0.003515579 9 1 0.000038241 -0.000006194 0.000047357 10 6 0.000258380 -0.001371527 -0.000532899 11 6 -0.001043070 0.000018386 0.001258411 12 1 -0.000055337 -0.000025636 -0.000085953 13 1 0.000280775 0.000108833 0.000125994 14 1 0.000316236 0.000080230 0.000070300 15 16 0.001618882 -0.000042430 0.004305136 16 8 0.006077325 -0.002672693 0.001579418 17 8 0.000641707 -0.000020707 -0.000082379 18 1 0.000086448 -0.000064398 0.000067287 19 1 -0.000010965 0.000006404 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077325 RMS 0.001575785 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 = 0.000006231 at pt 44 Maximum DWI gradient std dev = 0.035549545 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 2.455165 0.446551 -1.160861 2 6 0 1.466371 0.002011 -0.375055 3 6 0 0.823486 0.804670 0.698803 4 6 0 1.165751 2.071175 0.976167 5 1 0 1.216519 -1.931921 -1.428838 6 1 0 2.906264 -0.143034 -1.946169 7 6 0 0.904128 -1.368939 -0.545303 8 6 0 -0.247730 0.106028 1.442677 9 1 0 1.932180 2.614875 0.445302 10 6 0 -0.167162 -1.288334 1.597462 11 6 0 0.434514 -2.051540 0.602304 12 1 0 -0.782302 0.699979 2.184673 13 1 0 -0.675503 -1.773909 2.430999 14 1 0 0.409840 -3.134743 0.625681 15 16 0 -1.565446 0.123799 -0.407482 16 8 0 -0.707929 -0.828119 -1.185503 17 8 0 -1.831311 1.513051 -0.616249 18 1 0 2.883773 1.436344 -1.073746 19 1 0 0.693268 2.656086 1.751302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338963 0.000000 3 C 2.499795 1.486853 0.000000 4 C 2.978066 2.489500 1.340936 0.000000 5 H 2.695030 2.216524 3.488591 4.670268 0.000000 6 H 1.080652 2.136054 3.497425 4.058590 2.514554 7 C 2.465894 1.491511 2.505769 3.770636 1.093239 8 C 3.768290 2.500623 1.479512 2.465231 3.813511 9 H 2.748618 2.777952 2.137827 1.079278 4.969701 10 C 4.182676 2.867795 2.483876 3.667283 3.389288 11 C 3.665003 2.497406 2.884190 4.203720 2.179767 12 H 4.662404 3.477915 2.190280 2.671249 4.896902 13 H 5.256709 3.951639 3.449136 4.504600 4.301518 14 H 4.494525 3.457883 3.961745 5.272174 2.513675 15 S 4.103299 3.034435 2.719273 3.628525 3.606727 16 O 3.410360 2.464452 2.926062 4.073008 2.231837 17 O 4.450606 3.635398 3.046163 3.439429 4.670910 18 H 1.082119 2.134129 2.790290 2.748955 3.775054 19 H 4.057957 3.487577 2.133647 1.079905 5.606861 6 7 8 9 10 6 H 0.000000 7 C 2.733828 0.000000 8 C 4.636161 2.730270 0.000000 9 H 3.778099 4.231898 3.470026 0.000000 10 C 4.828559 2.396999 1.405239 4.579274 0.000000 11 C 4.030714 1.415445 2.413874 4.903375 1.390984 12 H 5.601789 3.818014 1.090459 3.749753 2.162546 13 H 5.886289 3.393760 2.166549 5.477629 1.090402 14 H 4.668711 2.175681 3.406241 5.950475 2.164836 15 S 4.736554 2.888953 2.271515 4.377909 2.822963 16 O 3.756374 1.816885 2.826968 4.635073 2.872129 17 O 5.191908 3.974106 2.954085 4.062606 3.939247 18 H 1.804456 3.473882 4.231836 2.145220 4.885430 19 H 5.138454 4.638931 2.735602 1.800621 4.040106 11 12 13 14 15 11 C 0.000000 12 H 3.399322 0.000000 13 H 2.157160 2.488414 0.000000 14 H 1.083735 4.307754 2.507790 0.000000 15 S 3.122756 2.768495 3.528493 3.948071 0.000000 16 O 2.449121 3.701175 3.738269 3.138520 1.498932 17 O 4.396037 3.099463 4.628792 5.307271 1.429787 18 H 4.579667 4.959801 5.937794 5.468384 4.686387 19 H 4.852720 2.488266 4.686190 5.906018 4.021767 16 17 18 19 16 O 0.000000 17 O 2.658404 0.000000 18 H 4.247423 4.737847 0.000000 19 H 4.767374 3.644904 3.777165 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): 1.2996213 1.1124211 0.9419949 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 350.1662344301 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000199 0.000031 0.000090 Rot= 1.000000 0.000020 -0.000044 -0.000032 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) = 0.754603351868E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.000398309 -0.000410282 0.000200510 2 6 -0.000026865 0.000798742 -0.000344648 3 6 0.000121947 0.000388236 0.000140083 4 6 0.000274377 0.000078752 0.000378229 5 1 -0.000438685 0.000118218 -0.000188336 6 1 -0.000065314 0.000000544 -0.000058158 7 6 -0.012126312 0.005483611 -0.006917483 8 6 -0.006399772 0.001870164 -0.007841659 9 1 0.000087567 -0.000009353 0.000098203 10 6 0.000410730 -0.002488047 -0.000959957 11 6 -0.002053979 0.000093240 0.002278554 12 1 -0.000146288 -0.000057967 -0.000227117 13 1 0.000600027 0.000213491 0.000353467 14 1 0.000725749 0.000101405 0.000169327 15 16 0.003603764 -0.000310736 0.009627408 16 8 0.013469878 -0.005893326 0.003350701 17 8 0.001399274 0.000120954 -0.000197364 18 1 0.000197353 -0.000120300 0.000147305 19 1 -0.000031762 0.000022654 -0.000009065 ------------------------------------------------------------------- Cartesian Forces: Max 0.013469878 RMS 0.003468768 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 = 0.000004251 at pt 70 Maximum DWI gradient std dev = 0.011238182 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 2.455994 0.445808 -1.160531 2 6 0 1.466370 0.003563 -0.375572 3 6 0 0.823839 0.805348 0.699118 4 6 0 1.166313 2.071398 0.976876 5 1 0 1.206742 -1.929331 -1.433270 6 1 0 2.904862 -0.143054 -1.947667 7 6 0 0.880515 -1.358378 -0.558550 8 6 0 -0.260136 0.109429 1.427410 9 1 0 1.934015 2.614661 0.447591 10 6 0 -0.166269 -1.293012 1.595447 11 6 0 0.430530 -2.051109 0.606748 12 1 0 -0.785586 0.698913 2.179650 13 1 0 -0.662417 -1.769815 2.440898 14 1 0 0.426854 -3.134162 0.629741 15 16 0 -1.562889 0.123538 -0.400418 16 8 0 -0.688351 -0.836774 -1.180901 17 8 0 -1.829307 1.513400 -0.616553 18 1 0 2.888316 1.433961 -1.070419 19 1 0 0.692537 2.656572 1.750971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338318 0.000000 3 C 2.500299 1.486830 0.000000 4 C 2.978981 2.488993 1.340641 0.000000 5 H 2.697461 2.218605 3.488862 4.670788 0.000000 6 H 1.080659 2.135940 3.497942 4.059470 2.517737 7 C 2.469737 1.493851 2.503328 3.768630 1.094325 8 C 3.766689 2.498554 1.479767 2.467196 3.806804 9 H 2.749989 2.777430 2.137608 1.079186 4.971360 10 C 4.182723 2.869065 2.487334 3.671192 3.385733 11 C 3.668838 2.501918 2.884887 4.203978 2.186094 12 H 4.661407 3.476201 2.189418 2.672132 4.891853 13 H 5.253928 3.950836 3.445899 4.499170 4.304460 14 H 4.487612 3.454934 3.960069 5.269265 2.513137 15 S 4.102810 3.031736 2.714832 3.624864 3.598876 16 O 3.395930 2.448989 2.918520 4.068568 2.201988 17 O 4.449659 3.633065 3.044915 3.438621 4.662297 18 H 1.082344 2.133256 2.790785 2.750098 3.777708 19 H 4.058829 3.487041 2.133228 1.079868 5.606629 6 7 8 9 10 6 H 0.000000 7 C 2.739460 0.000000 8 C 4.633800 2.720216 0.000000 9 H 3.779523 4.231692 3.471387 0.000000 10 C 4.827826 2.395774 1.415587 4.582430 0.000000 11 C 4.035843 1.428384 2.412142 4.904610 1.381451 12 H 5.600273 3.808684 1.090621 3.750513 2.166243 13 H 5.884839 3.398029 2.172682 5.471595 1.090087 14 H 4.661575 2.184320 3.410148 5.945895 2.161994 15 S 4.735594 2.862045 2.244620 4.376431 2.817914 16 O 3.739032 1.766560 2.807482 4.630464 2.861614 17 O 5.189225 3.948874 2.934487 4.062975 3.941394 18 H 1.804664 3.477130 4.231581 2.146881 4.886073 19 H 5.139281 4.635627 2.738651 1.800506 4.044866 11 12 13 14 15 11 C 0.000000 12 H 3.393461 0.000000 13 H 2.153547 2.485566 0.000000 14 H 1.083303 4.308676 2.515600 0.000000 15 S 3.117241 2.755359 3.531106 3.953848 0.000000 16 O 2.433556 3.696092 3.740143 3.130511 1.515312 17 O 4.394207 3.093783 4.635638 5.314447 1.431576 18 H 4.582501 4.959920 5.933062 5.460502 4.688213 19 H 4.851819 2.490189 4.680256 5.904264 4.016426 16 17 18 19 16 O 0.000000 17 O 2.672749 0.000000 18 H 4.238042 4.740071 0.000000 19 H 4.765101 3.643035 3.778421 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): 1.3011189 1.1171906 0.9443080 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 350.4237084505 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -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) = 0.483714201613E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 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=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 0.000661080 -0.000590936 0.000298673 2 6 0.000055266 0.001201869 -0.000426695 3 6 0.000358690 0.000573176 0.000218747 4 6 0.000426539 0.000143182 0.000595648 5 1 -0.000614823 0.000181064 -0.000245082 6 1 -0.000103391 0.000003365 -0.000094649 7 6 -0.018854617 0.008387703 -0.010470064 8 6 -0.009977361 0.002683632 -0.012255575 9 1 0.000137142 -0.000013996 0.000150545 10 6 0.000445758 -0.003516023 -0.001212459 11 6 -0.002948699 0.000105327 0.003176589 12 1 -0.000238248 -0.000080139 -0.000359817 13 1 0.000947755 0.000337476 0.000618553 14 1 0.001178910 0.000127123 0.000264614 15 16 0.005234107 -0.000404484 0.015454686 16 8 0.020864966 -0.009396487 0.004435444 17 8 0.002178295 0.000395229 -0.000346696 18 1 0.000304072 -0.000178676 0.000218264 19 1 -0.000055440 0.000041598 -0.000020725 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864966 RMS 0.005375923 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 = 0.000004334 at pt 26 Maximum DWI gradient std dev = 0.006969542 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 2.456845 0.445065 -1.160156 2 6 0 1.466469 0.005049 -0.376048 3 6 0 0.824338 0.806035 0.699380 4 6 0 1.166854 2.071597 0.977643 5 1 0 1.198139 -1.926815 -1.436983 6 1 0 2.903340 -0.143063 -1.949178 7 6 0 0.856973 -1.347879 -0.571606 8 6 0 -0.272678 0.112788 1.411984 9 1 0 1.936000 2.614371 0.449967 10 6 0 -0.165646 -1.297414 1.593828 11 6 0 0.426820 -2.050824 0.610831 12 1 0 -0.789271 0.697941 2.174204 13 1 0 -0.648610 -1.765204 2.451267 14 1 0 0.444757 -3.133300 0.633759 15 16 0 -1.560494 0.123352 -0.393015 16 8 0 -0.668809 -0.845679 -1.177085 17 8 0 -1.827233 1.513843 -0.616905 18 1 0 2.892932 1.431478 -1.067176 19 1 0 0.691680 2.657170 1.750563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337641 0.000000 3 C 2.500650 1.486760 0.000000 4 C 2.979910 2.488548 1.340297 0.000000 5 H 2.699405 2.220288 3.488874 4.671048 0.000000 6 H 1.080651 2.135714 3.498270 4.060342 2.520283 7 C 2.473991 1.496711 2.501163 3.766831 1.095645 8 C 3.765184 2.496658 1.480487 2.469380 3.799986 9 H 2.751302 2.776926 2.137306 1.079180 4.972664 10 C 4.183075 2.870648 2.490904 3.674979 3.382583 11 C 3.672446 2.506275 2.885742 4.204350 2.191769 12 H 4.660383 3.474514 2.188727 2.673035 4.886697 13 H 5.250859 3.949818 3.442376 4.493163 4.307561 14 H 4.480103 3.451498 3.958124 5.265988 2.512203 15 S 4.102562 3.029321 2.710499 3.621159 3.592089 16 O 3.381718 2.434093 2.911832 4.064850 2.172992 17 O 4.448677 3.630832 3.043753 3.437766 4.654409 18 H 1.082510 2.132406 2.791233 2.751433 3.779843 19 H 4.059742 3.486620 2.132905 1.079858 5.606234 6 7 8 9 10 6 H 0.000000 7 C 2.745343 0.000000 8 C 4.631410 2.710035 0.000000 9 H 3.780884 4.231706 3.472989 0.000000 10 C 4.827431 2.395287 1.425900 4.585563 0.000000 11 C 4.040588 1.441291 2.410884 4.905868 1.372927 12 H 5.598655 3.799338 1.090986 3.751373 2.169604 13 H 5.883163 3.402749 2.179056 5.464987 1.089625 14 H 4.653785 2.193297 3.414299 5.940817 2.159816 15 S 4.734811 2.835588 2.217342 4.375073 2.812778 16 O 3.721565 1.716631 2.789060 4.626475 2.852227 17 O 5.186387 3.923834 2.914789 4.063410 3.943524 18 H 1.804775 3.480739 4.231580 2.148646 4.886992 19 H 5.140119 4.632516 2.741989 1.800476 4.049482 11 12 13 14 15 11 C 0.000000 12 H 3.388026 0.000000 13 H 2.150659 2.482666 0.000000 14 H 1.082867 4.309780 2.523980 0.000000 15 S 3.111939 2.741451 3.533852 3.959934 0.000000 16 O 2.418558 3.691668 3.743110 3.122883 1.532608 17 O 4.392602 3.087614 4.642735 5.321846 1.433438 18 H 4.585177 4.960166 5.927962 5.451967 4.690276 19 H 4.851222 2.492241 4.673837 5.902352 4.010916 16 17 18 19 16 O 0.000000 17 O 2.687581 0.000000 18 H 4.228891 4.742308 0.000000 19 H 4.763612 3.641020 3.779879 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): 1.3025158 1.1217387 0.9464805 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 350.6702569893 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -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) = 0.106506120244E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 0.000909749 -0.000776269 0.000423265 2 6 0.000101754 0.001496846 -0.000508088 3 6 0.000574141 0.000741108 0.000193552 4 6 0.000542092 0.000173301 0.000851159 5 1 -0.000707660 0.000232980 -0.000265121 6 1 -0.000144962 0.000003165 -0.000128376 7 6 -0.024147945 0.010629168 -0.013149247 8 6 -0.013067873 0.003277143 -0.016025778 9 1 0.000193950 -0.000028890 0.000212780 10 6 0.000299055 -0.004068786 -0.001207670 11 6 -0.003471367 0.000082191 0.003600941 12 1 -0.000357706 -0.000087978 -0.000516049 13 1 0.001272338 0.000472164 0.000859193 14 1 0.001598244 0.000174323 0.000336222 15 16 0.006462637 -0.000456654 0.020972030 16 8 0.026661308 -0.012292975 0.004646141 17 8 0.002956916 0.000606512 -0.000541648 18 1 0.000409512 -0.000239795 0.000282535 19 1 -0.000084181 0.000062445 -0.000035839 ------------------------------------------------------------------- Cartesian Forces: Max 0.026661308 RMS 0.006930770 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 = 0.000008484 at pt 27 Maximum DWI gradient std dev = 0.005788367 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22029 # 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 2.457757 0.444269 -1.159712 2 6 0 1.466557 0.006492 -0.376539 3 6 0 0.824902 0.806756 0.699507 4 6 0 1.167384 2.071756 0.978532 5 1 0 1.190431 -1.924241 -1.440104 6 1 0 2.901608 -0.143095 -1.950764 7 6 0 0.833591 -1.337567 -0.584321 8 6 0 -0.285563 0.115988 1.396194 9 1 0 1.938333 2.613898 0.452680 10 6 0 -0.165332 -1.301308 1.592582 11 6 0 0.423472 -2.050591 0.614356 12 1 0 -0.793824 0.697135 2.167850 13 1 0 -0.633906 -1.759895 2.462149 14 1 0 0.463737 -3.131999 0.637717 15 16 0 -1.558151 0.123170 -0.385118 16 8 0 -0.649462 -0.854672 -1.174069 17 8 0 -1.824982 1.514293 -0.617347 18 1 0 2.897887 1.428721 -1.063820 19 1 0 0.690625 2.657899 1.750059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336968 0.000000 3 C 2.500861 1.486613 0.000000 4 C 2.980917 2.488180 1.339916 0.000000 5 H 2.700847 2.221519 3.488537 4.671009 0.000000 6 H 1.080631 2.135399 3.498408 4.061265 2.522178 7 C 2.478695 1.500106 2.499283 3.765291 1.097217 8 C 3.763805 2.494894 1.481777 2.471948 3.792846 9 H 2.752617 2.776462 2.136917 1.079259 4.973600 10 C 4.183629 2.872428 2.494410 3.678418 3.379840 11 C 3.675590 2.510277 2.886664 4.204733 2.196587 12 H 4.659334 3.472784 2.188224 2.674023 4.881210 13 H 5.247341 3.948445 3.438418 4.486348 4.310776 14 H 4.471751 3.447389 3.955761 5.262161 2.510797 15 S 4.102513 3.026970 2.706038 3.617329 3.586027 16 O 3.367827 2.419751 2.905922 4.061848 2.144751 17 O 4.447579 3.628454 3.042465 3.436837 4.646844 18 H 1.082615 2.131618 2.791672 2.753060 3.781449 19 H 4.060748 3.486323 2.132703 1.079868 5.605618 6 7 8 9 10 6 H 0.000000 7 C 2.751477 0.000000 8 C 4.628964 2.699587 0.000000 9 H 3.782255 4.232009 3.474979 0.000000 10 C 4.827305 2.395426 1.435881 4.588423 0.000000 11 C 4.044693 1.453763 2.409993 4.906974 1.365665 12 H 5.596891 3.789847 1.091565 3.752395 2.172490 13 H 5.881131 3.407769 2.185529 5.457512 1.089041 14 H 4.645104 2.202306 3.418502 5.934981 2.158454 15 S 4.734088 2.809602 2.189202 4.373903 2.807201 16 O 3.704010 1.667464 2.771436 4.623199 2.843980 17 O 5.183202 3.899001 2.894722 4.064065 3.945356 18 H 1.804796 3.484766 4.231937 2.150619 4.888031 19 H 5.141021 4.629635 2.745810 1.800528 4.053738 11 12 13 14 15 11 C 0.000000 12 H 3.383068 0.000000 13 H 2.148695 2.479754 0.000000 14 H 1.082409 4.311036 2.532991 0.000000 15 S 3.106609 2.726037 3.536537 3.966150 0.000000 16 O 2.404137 3.687462 3.747233 3.115766 1.550592 17 O 4.391018 3.080317 4.649974 5.329301 1.435393 18 H 4.587442 4.960609 5.922271 5.442470 4.692694 19 H 4.850884 2.494542 4.666729 5.900144 4.005100 16 17 18 19 16 O 0.000000 17 O 2.702552 0.000000 18 H 4.220157 4.744697 0.000000 19 H 4.762827 3.638780 3.781640 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): 1.3039325 1.1261318 0.9485696 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 350.9130147434 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -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) = -0.346096720108E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 0.001130850 -0.000973882 0.000568328 2 6 0.000040230 0.001658879 -0.000606414 3 6 0.000662746 0.000879931 0.000027249 4 6 0.000611960 0.000149477 0.001143473 5 1 -0.000720766 0.000270271 -0.000254204 6 1 -0.000187223 -0.000001402 -0.000157451 7 6 -0.026972226 0.011738512 -0.014410122 8 6 -0.015323903 0.003492850 -0.018726221 9 1 0.000259789 -0.000057196 0.000289680 10 6 0.000006487 -0.003953872 -0.001027349 11 6 -0.003517303 0.000122518 0.003435902 12 1 -0.000508933 -0.000076857 -0.000694053 13 1 0.001531093 0.000606862 0.001032618 14 1 0.001923409 0.000244207 0.000376148 15 16 0.007301048 -0.000606225 0.025562282 16 8 0.029653544 -0.013907102 0.003934755 17 8 0.003716135 0.000633838 -0.000783061 18 1 0.000510481 -0.000302912 0.000341544 19 1 -0.000117417 0.000082102 -0.000053103 ------------------------------------------------------------------- Cartesian Forces: Max 0.029653544 RMS 0.007880744 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 = 0.000010610 at pt 28 Maximum DWI gradient std dev = 0.004917558 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52537 # 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 2.458774 0.443357 -1.159167 2 6 0 1.466545 0.007914 -0.377089 3 6 0 0.825426 0.807535 0.699425 4 6 0 1.167914 2.071851 0.979619 5 1 0 1.183515 -1.921570 -1.442736 6 1 0 2.899585 -0.143192 -1.952487 7 6 0 0.810655 -1.327578 -0.596556 8 6 0 -0.299049 0.118984 1.379735 9 1 0 1.941226 2.613120 0.456035 10 6 0 -0.165331 -1.304548 1.591616 11 6 0 0.420527 -2.050293 0.617258 12 1 0 -0.799705 0.696577 2.160097 13 1 0 -0.618066 -1.753647 2.473590 14 1 0 0.484048 -3.130072 0.641662 15 16 0 -1.555770 0.122932 -0.376509 16 8 0 -0.630591 -0.863576 -1.171988 17 8 0 -1.822415 1.514656 -0.617922 18 1 0 2.903454 1.425512 -1.060143 19 1 0 0.689285 2.658766 1.749431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336329 0.000000 3 C 2.500963 1.486375 0.000000 4 C 2.982067 2.487905 1.339515 0.000000 5 H 2.701773 2.222300 3.487849 4.670702 0.000000 6 H 1.080606 2.135021 3.498379 4.062308 2.523365 7 C 2.483755 1.503961 2.497698 3.764051 1.099032 8 C 3.762556 2.493209 1.483701 2.475028 3.785260 9 H 2.754017 2.776061 2.136443 1.079410 4.974220 10 C 4.184245 2.874261 2.497699 3.681325 3.377483 11 C 3.678101 2.513781 2.887538 4.204992 2.200521 12 H 4.658253 3.470945 2.187904 2.675150 4.875270 13 H 5.243157 3.946527 3.433800 4.478405 4.314105 14 H 4.462278 3.442399 3.952799 5.257555 2.508873 15 S 4.102657 3.024503 2.701187 3.613284 3.580574 16 O 3.354462 2.406104 2.900824 4.059650 2.117460 17 O 4.446258 3.625676 3.040803 3.435792 4.639351 18 H 1.082670 2.130928 2.792163 2.755083 3.782529 19 H 4.061905 3.486149 2.132628 1.079891 5.604790 6 7 8 9 10 6 H 0.000000 7 C 2.757707 0.000000 8 C 4.626413 2.688812 0.000000 9 H 3.783739 4.232640 3.477466 0.000000 10 C 4.827331 2.396075 1.445413 4.590779 0.000000 11 C 4.048006 1.465558 2.409340 4.907743 1.359683 12 H 5.594936 3.780159 1.092353 3.753621 2.174880 13 H 5.878571 3.413001 2.192040 5.448776 1.088364 14 H 4.635287 2.211072 3.422624 5.928075 2.157925 15 S 4.733362 2.784308 2.159573 4.373002 2.800810 16 O 3.686499 1.619756 2.754384 4.620835 2.836975 17 O 5.179460 3.874508 2.873878 4.065095 3.946631 18 H 1.804750 3.489159 4.232735 2.152926 4.889018 19 H 5.142041 4.627021 2.750268 1.800643 4.057479 11 12 13 14 15 11 C 0.000000 12 H 3.378552 0.000000 13 H 2.147706 2.476867 0.000000 14 H 1.081921 4.312413 2.542667 0.000000 15 S 3.101005 2.708334 3.538912 3.972350 0.000000 16 O 2.390512 3.683133 3.752682 3.109461 1.569057 17 O 4.389228 3.071251 4.657221 5.336649 1.437455 18 H 4.589098 4.961318 5.915693 5.431667 4.695610 19 H 4.850699 2.497183 4.658644 5.897450 3.998793 16 17 18 19 16 O 0.000000 17 O 2.717245 0.000000 18 H 4.212114 4.747351 0.000000 19 H 4.762735 3.636204 3.783803 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): 1.3054926 1.1304199 0.9506192 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 351.1570659047 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -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) = -0.832346914063E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-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 0.001318613 -0.001182405 0.000720172 2 6 -0.000130564 0.001690066 -0.000713337 3 6 0.000553046 0.000977631 -0.000265314 4 6 0.000637887 0.000060267 0.001460961 5 1 -0.000656149 0.000283187 -0.000219918 6 1 -0.000223787 -0.000011024 -0.000178584 7 6 -0.026762436 0.011532012 -0.014101516 8 6 -0.016592704 0.003342056 -0.020210003 9 1 0.000331851 -0.000097902 0.000381675 10 6 -0.000337802 -0.003234707 -0.000825730 11 6 -0.003134079 0.000290282 0.002835977 12 1 -0.000676689 -0.000047265 -0.000875653 13 1 0.001696841 0.000732112 0.001113002 14 1 0.002117711 0.000330797 0.000389059 15 16 0.007710384 -0.000897783 0.028892672 16 8 0.029256409 -0.013928522 0.002332420 17 8 0.004445871 0.000429051 -0.001059311 18 1 0.000598950 -0.000364061 0.000393214 19 1 -0.000153352 0.000096208 -0.000069786 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256409 RMS 0.008129258 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 = 0.000011149 at pt 19 Maximum DWI gradient std dev = 0.004631963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83041 # 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 2.459960 0.442246 -1.158482 2 6 0 1.466356 0.009339 -0.377744 3 6 0 0.825774 0.808400 0.699043 4 6 0 1.168457 2.071834 0.981008 5 1 0 1.177490 -1.918860 -1.444942 6 1 0 2.897207 -0.143416 -1.954396 7 6 0 0.788727 -1.318114 -0.608142 8 6 0 -0.313468 0.121780 1.362188 9 1 0 1.944956 2.611873 0.460447 10 6 0 -0.165630 -1.307004 1.590785 11 6 0 0.418026 -2.049788 0.619557 12 1 0 -0.807414 0.696371 2.150404 13 1 0 -0.600778 -1.746110 2.485634 14 1 0 0.506026 -3.127294 0.645744 15 16 0 -1.553288 0.122571 -0.366872 16 8 0 -0.612671 -0.872160 -1.171142 17 8 0 -1.819335 1.514822 -0.618695 18 1 0 2.909930 1.421644 -1.055928 19 1 0 0.687533 2.659762 1.748653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335743 0.000000 3 C 2.501006 1.486040 0.000000 4 C 2.983446 2.487737 1.339105 0.000000 5 H 2.702149 2.222680 3.486879 4.670220 0.000000 6 H 1.080586 2.134597 3.498218 4.063559 2.523722 7 C 2.488928 1.508110 2.496431 3.763156 1.101030 8 C 3.761433 2.491541 1.486297 2.478732 3.777188 9 H 2.755619 2.775753 2.135887 1.079619 4.974641 10 C 4.184742 2.875977 2.500604 3.683499 3.375497 11 C 3.679830 2.516666 2.888220 4.204945 2.203652 12 H 4.657149 3.468944 2.187762 2.676462 4.868859 13 H 5.237996 3.943803 3.428189 4.468869 4.317582 14 H 4.451371 3.436310 3.949021 5.251871 2.506421 15 S 4.103047 3.021786 2.695640 3.608921 3.575867 16 O 3.341988 2.393507 2.896722 4.058482 2.091703 17 O 4.444564 3.622196 3.038432 3.434562 4.631826 18 H 1.082687 2.130364 2.792795 2.757642 3.783074 19 H 4.063287 3.486096 2.132681 1.079919 5.603827 6 7 8 9 10 6 H 0.000000 7 C 2.763694 0.000000 8 C 4.623689 2.677747 0.000000 9 H 3.785481 4.233621 3.480543 0.000000 10 C 4.827342 2.397124 1.454489 4.592368 0.000000 11 C 4.050411 1.476486 2.408795 4.907944 1.354868 12 H 5.592749 3.770331 1.093353 3.755082 2.176826 13 H 5.875237 3.418385 2.198567 5.438214 1.087622 14 H 4.624068 2.219298 3.426565 5.919704 2.158166 15 S 4.732641 2.760221 2.127628 4.372505 2.793152 16 O 3.669305 1.574726 2.737737 4.619743 2.831463 17 O 5.174903 3.850666 2.851683 4.066688 3.947056 18 H 1.804666 3.493751 4.234056 2.155740 4.889754 19 H 5.143251 4.624740 2.755487 1.800800 4.060547 11 12 13 14 15 11 C 0.000000 12 H 3.374401 0.000000 13 H 2.147656 2.474024 0.000000 14 H 1.081411 4.313878 2.553014 0.000000 15 S 3.094877 2.687425 3.540626 3.978415 0.000000 16 O 2.378182 3.678435 3.759780 3.104543 1.587798 17 O 4.386969 3.059698 4.664271 5.343721 1.439639 18 H 4.589954 4.962382 5.907826 5.419159 4.699225 19 H 4.850499 2.500234 4.649150 5.894011 3.991749 16 17 18 19 16 O 0.000000 17 O 2.731103 0.000000 18 H 4.205180 4.750348 0.000000 19 H 4.763424 3.633127 3.786510 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): 1.3073305 1.1346271 0.9526595 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 351.4047597308 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -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) = -0.130883003678E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-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 0.001472948 -0.001388858 0.000864836 2 6 -0.000358546 0.001609106 -0.000807978 3 6 0.000214751 0.001030170 -0.000650429 4 6 0.000624278 -0.000101304 0.001789261 5 1 -0.000518736 0.000261925 -0.000170366 6 1 -0.000245941 -0.000026134 -0.000186750 7 6 -0.023470829 0.010062893 -0.012384817 8 6 -0.016820547 0.002937182 -0.020456049 9 1 0.000403992 -0.000148062 0.000485810 10 6 -0.000640068 -0.002092927 -0.000736335 11 6 -0.002421200 0.000591308 0.002054805 12 1 -0.000833718 -0.000003032 -0.001031071 13 1 0.001750999 0.000838246 0.001087160 14 1 0.002160448 0.000422451 0.000387850 15 16 0.007577108 -0.001318213 0.030784046 16 8 0.025492621 -0.012364140 -0.000024412 17 8 0.005138477 0.000005346 -0.001353934 18 1 0.000663271 -0.000416293 0.000430974 19 1 -0.000189309 0.000100337 -0.000082604 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784046 RMS 0.007718604 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= -0.0008661502 Current lowest Hessian eigenvalue = 0.0001211863 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010577 at pt 19 Maximum DWI gradient std dev = 0.005028999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13535 # 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 2.461409 0.440830 -1.157592 2 6 0 1.465931 0.010789 -0.378547 3 6 0 0.825737 0.809394 0.698218 4 6 0 1.169028 2.071622 0.982862 5 1 0 1.172699 -1.916290 -1.446741 6 1 0 2.894451 -0.143873 -1.956502 7 6 0 0.768786 -1.309522 -0.618824 8 6 0 -0.329177 0.124423 1.343086 9 1 0 1.949912 2.609910 0.466535 10 6 0 -0.166215 -1.308479 1.589882 11 6 0 0.416079 -2.048891 0.621317 12 1 0 -0.817522 0.696673 2.138175 13 1 0 -0.581762 -1.736794 2.498228 14 1 0 0.529994 -3.123392 0.650258 15 16 0 -1.550702 0.121996 -0.355786 16 8 0 -0.596504 -0.880069 -1.172062 17 8 0 -1.815440 1.514644 -0.619766 18 1 0 2.917647 1.416874 -1.050957 19 1 0 0.685185 2.660851 1.747706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335224 0.000000 3 C 2.501059 1.485611 0.000000 4 C 2.985175 2.487693 1.338690 0.000000 5 H 2.701925 2.222759 3.485769 4.669735 0.000000 6 H 1.080584 2.134135 3.497976 4.065140 2.523044 7 C 2.493788 1.512272 2.495525 3.762675 1.103068 8 C 3.760435 2.489848 1.489585 2.483136 3.768723 9 H 2.757594 2.775577 2.135254 1.079874 4.975055 10 C 4.184866 2.877340 2.502882 3.684620 3.373900 11 C 3.680572 2.518770 2.888516 4.204316 2.206110 12 H 4.656064 3.466769 2.187803 2.677987 4.862117 13 H 5.231439 3.939915 3.421134 4.457087 4.321242 14 H 4.438735 3.428923 3.944182 5.244727 2.503512 15 S 4.103850 3.018768 2.689034 3.604157 3.572353 16 O 3.331038 2.382632 2.893959 4.058728 2.068642 17 O 4.442271 3.617619 3.034844 3.433029 4.624302 18 H 1.082675 2.129950 2.793696 2.760939 3.783051 19 H 4.065000 3.486164 2.132856 1.079945 5.602890 6 7 8 9 10 6 H 0.000000 7 C 2.768858 0.000000 8 C 4.620719 2.666610 0.000000 9 H 3.787689 4.234975 3.484284 0.000000 10 C 4.827093 2.398460 1.463103 4.592786 0.000000 11 C 4.051738 1.486277 2.408246 4.907243 1.351072 12 H 5.590318 3.760617 1.094587 3.756801 2.178408 13 H 5.870782 3.423821 2.205058 5.425033 1.086842 14 H 4.611225 2.226593 3.430231 5.909372 2.159053 15 S 4.732057 2.738331 2.092438 4.372669 2.783647 16 O 3.652957 1.534444 2.721477 4.620519 2.827900 17 O 5.169199 3.828073 2.827452 4.069095 3.946202 18 H 1.804572 3.498226 4.236005 2.159313 4.889968 19 H 5.144754 4.622912 2.761542 1.800980 4.062680 11 12 13 14 15 11 C 0.000000 12 H 3.370572 0.000000 13 H 2.148461 2.471231 0.000000 14 H 1.080910 4.315391 2.563913 0.000000 15 S 3.087994 2.662265 3.541094 3.984215 0.000000 16 O 2.368053 3.673232 3.768982 3.101990 1.606529 17 O 4.383919 3.044858 4.670728 5.350272 1.441957 18 H 4.589758 4.963945 5.898153 5.404539 4.703841 19 H 4.850035 2.503715 4.637641 5.889477 3.983674 16 17 18 19 16 O 0.000000 17 O 2.743262 0.000000 18 H 4.199985 4.753693 0.000000 19 H 4.765069 3.629303 3.789972 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): 1.3096038 1.1387280 0.9547061 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 351.6545227238 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -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) = -0.173889821679E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 0.001598535 -0.001566114 0.000989982 2 6 -0.000566200 0.001435879 -0.000870234 3 6 -0.000335492 0.001042732 -0.001091920 4 6 0.000574881 -0.000335394 0.002111775 5 1 -0.000328188 0.000204848 -0.000114178 6 1 -0.000242971 -0.000047050 -0.000175031 7 6 -0.017748429 0.007634495 -0.009699117 8 6 -0.015966803 0.002425410 -0.019436356 9 1 0.000466734 -0.000203402 0.000595323 10 6 -0.000832393 -0.000734460 -0.000827386 11 6 -0.001476334 0.000984575 0.001317947 12 1 -0.000942581 0.000049875 -0.001120330 13 1 0.001677085 0.000912221 0.000951093 14 1 0.002041097 0.000502846 0.000387228 15 16 0.006727764 -0.001843096 0.031052863 16 8 0.019109945 -0.009526770 -0.002777700 17 8 0.005775611 -0.000577300 -0.001650729 18 1 0.000689046 -0.000449711 0.000444202 19 1 -0.000221306 0.000090415 -0.000087433 ------------------------------------------------------------------- Cartesian Forces: Max 0.031052863 RMS 0.006825232 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005888625 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44005 # 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 2.463263 0.438980 -1.156409 2 6 0 1.465233 0.012267 -0.379552 3 6 0 0.824993 0.810574 0.696721 4 6 0 1.169630 2.071066 0.985419 5 1 0 1.169682 -1.914172 -1.448119 6 1 0 2.891454 -0.144750 -1.958679 7 6 0 0.752265 -1.302339 -0.628236 8 6 0 -0.346284 0.126995 1.322256 9 1 0 1.956585 2.606883 0.475170 10 6 0 -0.167057 -1.308634 1.588619 11 6 0 0.414937 -2.047358 0.622620 12 1 0 -0.830415 0.697710 2.123065 13 1 0 -0.561167 -1.725182 2.510943 14 1 0 0.555865 -3.118085 0.655680 15 16 0 -1.548167 0.121063 -0.342871 16 8 0 -0.583289 -0.886728 -1.175434 17 8 0 -1.810304 1.513910 -0.621292 18 1 0 2.926853 1.410988 -1.045097 19 1 0 0.682000 2.661916 1.746634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334787 0.000000 3 C 2.501220 1.485115 0.000000 4 C 2.987410 2.487807 1.338268 0.000000 5 H 2.701068 2.222690 3.484737 4.669500 0.000000 6 H 1.080613 2.133636 3.497721 4.067214 2.521116 7 C 2.497734 1.516033 2.495036 3.762704 1.104891 8 C 3.759610 2.488153 1.493474 2.488145 3.760251 9 H 2.760178 2.775611 2.134552 1.080163 4.975761 10 C 4.184247 2.877994 2.504134 3.684149 3.372733 11 C 3.680008 2.519826 2.888150 4.202690 2.208016 12 H 4.655127 3.464524 2.188052 2.679650 4.855478 13 H 5.223050 3.934462 3.412170 4.442340 4.325012 14 H 4.424314 3.420199 3.938081 5.235717 2.500430 15 S 4.105422 3.015587 2.681056 3.599068 3.570778 16 O 3.322551 2.374460 2.892932 4.060857 2.050099 17 O 4.439055 3.611443 3.029295 3.431028 4.616894 18 H 1.082638 2.129719 2.795039 2.765236 3.782429 19 H 4.067186 3.486368 2.133127 1.079970 5.602219 6 7 8 9 10 6 H 0.000000 7 C 2.772404 0.000000 8 C 4.617502 2.655979 0.000000 9 H 3.790658 4.236734 3.488640 0.000000 10 C 4.826224 2.399925 1.471088 4.591394 0.000000 11 C 4.051685 1.494484 2.407645 4.905138 1.348179 12 H 5.587726 3.751630 1.096081 3.758706 2.179700 13 H 5.864800 3.429045 2.211269 5.408349 1.086056 14 H 4.596801 2.232476 3.433473 5.896598 2.160348 15 S 4.731990 2.720200 2.053584 4.373989 2.771670 16 O 3.638385 1.501952 2.705967 4.623935 2.826878 17 O 5.162005 3.807633 2.800762 4.072625 3.943440 18 H 1.804496 3.502107 4.238682 2.163978 4.889283 19 H 5.146689 4.621716 2.768264 1.801171 4.063389 11 12 13 14 15 11 C 0.000000 12 H 3.367141 0.000000 13 H 2.149964 2.468472 0.000000 14 H 1.080468 4.316860 2.574867 0.000000 15 S 3.080260 2.632210 3.539357 3.989503 0.000000 16 O 2.361464 3.667644 3.780591 3.103160 1.624744 17 O 4.379685 3.026195 4.675784 5.355819 1.444388 18 H 4.588154 4.966194 5.886193 5.387647 4.709865 19 H 4.848916 2.507429 4.623447 5.883409 3.974369 16 17 18 19 16 O 0.000000 17 O 2.752400 0.000000 18 H 4.197330 4.757190 0.000000 19 H 4.767841 3.624440 3.794463 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): 1.3124765 1.1425987 0.9567564 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 351.8992799666 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -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) = -0.210118750667E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.001699589 -0.001676839 0.001086318 2 6 -0.000683693 0.001186140 -0.000897615 3 6 -0.001001052 0.001027945 -0.001542713 4 6 0.000496875 -0.000620947 0.002401899 5 1 -0.000134770 0.000127127 -0.000064218 6 1 -0.000203780 -0.000073522 -0.000136396 7 6 -0.011222128 0.004893764 -0.006802104 8 6 -0.014010117 0.001961206 -0.017100554 9 1 0.000505174 -0.000256453 0.000696384 10 6 -0.000872148 0.000610951 -0.001076794 11 6 -0.000420587 0.001403643 0.000764192 12 1 -0.000956555 0.000103456 -0.001095501 13 1 0.001466288 0.000932988 0.000719500 14 1 0.001769732 0.000551385 0.000393906 15 16 0.005002948 -0.002460520 0.029451117 16 8 0.011836377 -0.006106808 -0.005203754 17 8 0.006307691 -0.001214437 -0.001937291 18 1 0.000662592 -0.000452629 0.000422420 19 1 -0.000242436 0.000063552 -0.000078795 ------------------------------------------------------------------- Cartesian Forces: Max 0.029451117 RMS 0.005732537 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006681407 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74436 # 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 2.465693 0.436587 -1.154829 2 6 0 1.464269 0.013712 -0.380831 3 6 0 0.823177 0.812004 0.694263 4 6 0 1.170257 2.069972 0.988961 5 1 0 1.168701 -1.912816 -1.449175 6 1 0 2.888737 -0.146330 -1.960504 7 6 0 0.740301 -1.297023 -0.636167 8 6 0 -0.364114 0.129652 1.300523 9 1 0 1.965334 2.602459 0.487257 10 6 0 -0.168055 -1.307060 1.586683 11 6 0 0.414990 -2.044895 0.623552 12 1 0 -0.845535 0.699741 2.105787 13 1 0 -0.540186 -1.711181 2.522684 14 1 0 0.582614 -3.111231 0.662494 15 16 0 -1.546152 0.119550 -0.328187 16 8 0 -0.574086 -0.891467 -1.181640 17 8 0 -1.803455 1.512365 -0.623488 18 1 0 2.937428 1.404002 -1.038473 19 1 0 0.677816 2.662671 1.745663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334446 0.000000 3 C 2.501587 1.484620 0.000000 4 C 2.990307 2.488168 1.337832 0.000000 5 H 2.699727 2.222663 3.484015 4.669809 0.000000 6 H 1.080680 2.133093 3.497532 4.069952 2.518026 7 C 2.500278 1.518997 2.494976 3.763318 1.106214 8 C 3.759092 2.486640 1.497603 2.493232 3.752605 9 H 2.763658 2.776013 2.133800 1.080462 4.977158 10 C 4.182442 2.877504 2.503874 3.681399 3.371986 11 C 3.677741 2.519451 2.886778 4.199534 2.209462 12 H 4.654578 3.462528 2.188516 2.681092 4.849779 13 H 5.212708 3.927276 3.401227 4.424369 4.328581 14 H 4.408590 3.410442 3.930732 5.224632 2.497767 15 S 4.108375 3.012741 2.671819 3.594148 3.571772 16 O 3.317334 2.369713 2.893644 4.065018 2.037655 17 O 4.434552 3.603175 3.020955 3.428393 4.609484 18 H 1.082573 2.129694 2.796943 2.770721 3.781317 19 H 4.069988 3.486756 2.133433 1.079994 5.602057 6 7 8 9 10 6 H 0.000000 7 C 2.773759 0.000000 8 C 4.614272 2.646867 0.000000 9 H 3.794738 4.238955 3.493208 0.000000 10 C 4.824293 2.401307 1.477995 4.587420 0.000000 11 C 4.049854 1.500678 2.407063 4.901024 1.346092 12 H 5.585279 3.744363 1.097824 3.760447 2.180756 13 H 5.857068 3.433587 2.216607 5.387772 1.085308 14 H 4.581371 2.236680 3.436088 5.881231 2.161634 15 S 4.733221 2.707286 2.012464 4.377250 2.757008 16 O 3.626707 1.479740 2.692194 4.630485 2.828638 17 O 5.153207 3.789923 2.772258 4.077479 3.938089 18 H 1.804450 3.504961 4.242057 2.170049 4.887261 19 H 5.149206 4.621276 2.774878 1.801365 4.061961 11 12 13 14 15 11 C 0.000000 12 H 3.364368 0.000000 13 H 2.151843 2.465681 0.000000 14 H 1.080133 4.318126 2.584788 0.000000 15 S 3.071922 2.598406 3.534262 3.993875 0.000000 16 O 2.359532 3.662350 3.794087 3.109041 1.641782 17 O 4.373867 3.004482 4.678194 5.359545 1.446839 18 H 4.584748 4.969222 5.871968 5.368963 4.717712 19 H 4.846585 2.510654 4.606286 5.875394 3.964133 16 17 18 19 16 O 0.000000 17 O 2.757044 0.000000 18 H 4.197667 4.760244 0.000000 19 H 4.771609 3.618395 3.800197 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): 1.3160327 1.1459928 0.9588043 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 352.1291139317 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -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) = -0.239293339752E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9993 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=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-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 0.001770670 -0.001695790 0.001151291 2 6 -0.000695882 0.000896265 -0.000919870 3 6 -0.001566318 0.001000534 -0.001919153 4 6 0.000413930 -0.000893206 0.002613563 5 1 -0.000010496 0.000059226 -0.000040070 6 1 -0.000124704 -0.000103470 -0.000070449 7 6 -0.006040004 0.002692963 -0.004550503 8 6 -0.011106620 0.001665701 -0.013560021 9 1 0.000499792 -0.000293466 0.000764627 10 6 -0.000741306 0.001671384 -0.001344157 11 6 0.000541336 0.001778732 0.000409500 12 1 -0.000838721 0.000147704 -0.000926275 13 1 0.001144050 0.000873664 0.000447543 14 1 0.001402842 0.000551402 0.000392894 15 16 0.002450695 -0.003142934 0.025865590 16 8 0.005921983 -0.003035124 -0.006417695 17 8 0.006637775 -0.001775754 -0.002213331 18 1 0.000583030 -0.000418480 0.000367023 19 1 -0.000242052 0.000020649 -0.000050506 ------------------------------------------------------------------- Cartesian Forces: Max 0.025865590 RMS 0.004660533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004266 at pt 33 Maximum DWI gradient std dev = 0.006761523 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04846 # 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 2.468901 0.433567 -1.152723 2 6 0 1.463053 0.015068 -0.382532 3 6 0 0.820123 0.813751 0.690606 4 6 0 1.170932 2.068179 0.993771 5 1 0 1.168964 -1.912184 -1.450396 6 1 0 2.887277 -0.148984 -1.961220 7 6 0 0.732324 -1.293340 -0.643074 8 6 0 -0.381201 0.132685 1.279825 9 1 0 1.976102 2.596571 0.503373 10 6 0 -0.168978 -1.303539 1.583928 11 6 0 0.416535 -2.041190 0.624159 12 1 0 -0.860905 0.702980 2.088530 13 1 0 -0.520693 -1.695513 2.532148 14 1 0 0.608825 -3.102829 0.670763 15 16 0 -1.545465 0.117149 -0.312395 16 8 0 -0.568751 -0.893959 -1.190210 17 8 0 -1.794455 1.509755 -0.626683 18 1 0 2.948916 1.396176 -1.031359 19 1 0 0.672754 2.662626 1.745363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334191 0.000000 3 C 2.502172 1.484210 0.000000 4 C 2.994013 2.488938 1.337372 0.000000 5 H 2.698332 2.222863 3.483720 4.670894 0.000000 6 H 1.080774 2.132506 3.497451 4.073527 2.514441 7 C 2.501529 1.521110 2.495244 3.764498 1.106974 8 C 3.759109 2.485667 1.501403 2.497415 3.746813 9 H 2.768409 2.777086 2.133024 1.080734 4.979715 10 C 4.179139 2.875624 2.501852 3.675885 3.371596 11 C 3.673410 2.517305 2.884093 4.194359 2.210559 12 H 4.654665 3.461236 2.189137 2.681535 4.845972 13 H 5.200858 3.918762 3.389023 4.403814 4.331575 14 H 4.392161 3.400061 3.922326 5.211489 2.496138 15 S 4.113563 3.011066 2.662193 3.590459 3.575103 16 O 3.315277 2.367889 2.895291 4.070691 2.030796 17 O 4.428442 3.592361 3.009267 3.425088 4.601089 18 H 1.082478 2.129842 2.799310 2.777402 3.780089 19 H 4.073542 3.487417 2.133675 1.080019 5.602499 6 7 8 9 10 6 H 0.000000 7 C 2.773243 0.000000 8 C 4.611579 2.640270 0.000000 9 H 3.800333 4.241784 3.497212 0.000000 10 C 4.820971 2.402496 1.483326 4.580374 0.000000 11 C 4.045886 1.504954 2.406660 4.894453 1.344660 12 H 5.583474 3.739697 1.099707 3.761252 2.181629 13 H 5.847766 3.437126 2.220378 5.363945 1.084651 14 H 4.565509 2.239570 3.437972 5.863499 2.162473 15 S 4.736945 2.699471 1.972541 4.383428 2.740276 16 O 3.618504 1.466853 2.681463 4.639860 2.832563 17 O 5.143055 3.773887 2.743790 4.083540 3.929834 18 H 1.804428 3.506785 4.245899 2.177778 4.883590 19 H 5.152477 4.621455 2.779956 1.801560 4.057714 11 12 13 14 15 11 C 0.000000 12 H 3.362544 0.000000 13 H 2.153674 2.462785 0.000000 14 H 1.079918 4.319068 2.592509 0.000000 15 S 3.063495 2.564422 3.525242 3.996976 0.000000 16 O 2.361962 3.658647 3.807985 3.119136 1.657367 17 O 4.366039 2.982412 4.677011 5.360508 1.449181 18 H 4.579212 4.972822 5.856220 5.349233 4.727819 19 H 4.842380 2.511989 4.586581 5.865094 3.954026 16 17 18 19 16 O 0.000000 17 O 2.756402 0.000000 18 H 4.200468 4.761957 0.000000 19 H 4.775796 3.611487 3.807229 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): 1.3202123 1.1486346 0.9608902 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 352.3410747475 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 0.000042 -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) = -0.262079692394E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 0.001800415 -0.001630815 0.001187221 2 6 -0.000656651 0.000652609 -0.000976128 3 6 -0.001781779 0.000966769 -0.002097700 4 6 0.000373729 -0.001056136 0.002689595 5 1 0.000011527 0.000024828 -0.000052718 6 1 -0.000019347 -0.000132132 0.000010151 7 6 -0.003160972 0.001472429 -0.003236334 8 6 -0.007725505 0.001533625 -0.009316216 9 1 0.000436965 -0.000296738 0.000770868 10 6 -0.000450490 0.002222774 -0.001411129 11 6 0.001173253 0.002045779 0.000156341 12 1 -0.000603974 0.000173200 -0.000645178 13 1 0.000787469 0.000723306 0.000214250 14 1 0.001028077 0.000509133 0.000351539 15 16 -0.000490723 -0.003769126 0.020671574 16 8 0.002375109 -0.000873310 -0.006120372 17 8 0.006639367 -0.002178718 -0.002495175 18 1 0.000472772 -0.000355827 0.000298153 19 1 -0.000209246 -0.000031649 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.020671574 RMS 0.003641374 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 = 0.000002932 at pt 28 Maximum DWI gradient std dev = 0.007044872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35261 # 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 2.473212 0.429790 -1.149884 2 6 0 1.461502 0.016451 -0.384963 3 6 0 0.816062 0.815919 0.685685 4 6 0 1.171831 2.065644 1.000167 5 1 0 1.168739 -1.911707 -1.452693 6 1 0 2.888364 -0.153187 -1.959865 7 6 0 0.726426 -1.290333 -0.649889 8 6 0 -0.395916 0.136436 1.262460 9 1 0 1.988330 2.589657 0.523558 10 6 0 -0.169397 -1.298197 1.580601 11 6 0 0.419582 -2.035878 0.624314 12 1 0 -0.873798 0.707579 2.074104 13 1 0 -0.503919 -1.679671 2.538688 14 1 0 0.633687 -3.092793 0.679703 15 16 0 -1.547091 0.113477 -0.296439 16 8 0 -0.566360 -0.894231 -1.200051 17 8 0 -1.782870 1.505756 -0.631482 18 1 0 2.961082 1.387697 -1.023747 19 1 0 0.667448 2.661095 1.746851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333982 0.000000 3 C 2.502909 1.483924 0.000000 4 C 2.998722 2.490319 1.336893 0.000000 5 H 2.697398 2.223410 3.483818 4.672885 0.000000 6 H 1.080871 2.131907 3.497504 4.078172 2.511320 7 C 2.502015 1.522566 2.495614 3.766119 1.107357 8 C 3.759968 2.485640 1.504413 2.499695 3.743674 9 H 2.774986 2.779271 2.132286 1.080933 4.983932 10 C 4.174310 2.872555 2.498297 3.667591 3.371628 11 C 3.666701 2.513224 2.879880 4.186840 2.211473 12 H 4.655506 3.460968 2.189765 2.679977 4.844679 13 H 5.188323 3.909916 3.376972 4.382074 4.333906 14 H 4.374909 3.389128 3.912969 5.196323 2.495668 15 S 4.122046 3.011459 2.653768 3.589524 3.579668 16 O 3.315803 2.367686 2.896844 4.077147 2.027229 17 O 4.420484 3.578373 2.994203 3.421404 4.589710 18 H 1.082365 2.130047 2.801821 2.785186 3.779227 19 H 4.078060 3.488452 2.133737 1.080046 5.603471 6 7 8 9 10 6 H 0.000000 7 C 2.771843 0.000000 8 C 4.610180 2.636741 0.000000 9 H 3.807972 4.245433 3.499844 0.000000 10 C 4.816206 2.403673 1.486841 4.570397 0.000000 11 C 4.039479 1.507841 2.406494 4.885356 1.343709 12 H 5.582803 3.737982 1.101518 3.760078 2.182398 13 H 5.837355 3.439819 2.222310 5.338466 1.084139 14 H 4.548865 2.241713 3.439129 5.843773 2.162669 15 S 4.744614 2.695272 1.938014 4.393526 2.722892 16 O 3.614081 1.459751 2.674937 4.651317 2.837744 17 O 5.131970 3.756996 2.717664 4.090343 3.919025 18 H 1.804419 3.507891 4.249922 2.187489 4.878171 19 H 5.156781 4.621863 2.781957 1.801743 4.050178 11 12 13 14 15 11 C 0.000000 12 H 3.361737 0.000000 13 H 2.155125 2.460002 0.000000 14 H 1.079805 4.319687 2.597477 0.000000 15 S 3.055375 2.534907 3.513051 3.998601 0.000000 16 O 2.367224 3.657923 3.820861 3.131655 1.671473 17 O 4.355570 2.963730 4.672540 5.357762 1.451305 18 H 4.571235 4.976499 5.840027 5.328536 4.740911 19 H 4.835605 2.509733 4.565233 5.852108 3.945830 16 17 18 19 16 O 0.000000 17 O 2.750110 0.000000 18 H 4.204893 4.761606 0.000000 19 H 4.779838 3.604904 3.815562 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): 1.3248539 1.1502241 0.9630710 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 352.5367494790 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000523 0.000096 0.000306 Rot= 1.000000 0.000051 0.000065 -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) = -0.279210194367E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 0.001783821 -0.001496520 0.001192945 2 6 -0.000614018 0.000555483 -0.001057052 3 6 -0.001557358 0.000923197 -0.001960658 4 6 0.000424222 -0.001044692 0.002584065 5 1 -0.000032830 0.000026664 -0.000086524 6 1 0.000083001 -0.000152070 0.000084401 7 6 -0.001937457 0.001050405 -0.002500473 8 6 -0.004539618 0.001416980 -0.005235382 9 1 0.000322883 -0.000255839 0.000693620 10 6 -0.000030326 0.002205159 -0.001145799 11 6 0.001359224 0.002132974 -0.000094239 12 1 -0.000331250 0.000172203 -0.000347268 13 1 0.000489225 0.000508360 0.000069102 14 1 0.000700685 0.000441569 0.000253460 15 16 -0.003034913 -0.004093240 0.014796829 16 8 0.000499967 0.000393980 -0.004773784 17 8 0.006188324 -0.002417968 -0.002785690 18 1 0.000365582 -0.000285056 0.000238854 19 1 -0.000139167 -0.000081588 0.000073593 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796829 RMS 0.002714342 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 = 0.000001964 at pt 33 Maximum DWI gradient std dev = 0.008026204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65645 # 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 2.479022 0.425194 -1.146065 2 6 0 1.459466 0.018310 -0.388451 3 6 0 0.811717 0.818597 0.679969 4 6 0 1.173383 2.062576 1.008302 5 1 0 1.166271 -1.910310 -1.456971 6 1 0 2.893166 -0.159316 -1.955559 7 6 0 0.720946 -1.286823 -0.657173 8 6 0 -0.406797 0.140904 1.250459 9 1 0 2.000663 2.582912 0.546340 10 6 0 -0.168554 -1.291678 1.577487 11 6 0 0.423715 -2.028817 0.623635 12 1 0 -0.881883 0.713292 2.064798 13 1 0 -0.489743 -1.665877 2.542594 14 1 0 0.656181 -3.081323 0.687284 15 16 0 -1.551746 0.108343 -0.281568 16 8 0 -0.566637 -0.892471 -1.209658 17 8 0 -1.768785 1.500008 -0.638770 18 1 0 2.974157 1.378613 -1.015259 19 1 0 0.663538 2.657370 1.751837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333803 0.000000 3 C 2.503811 1.483765 0.000000 4 C 3.004499 2.492345 1.336446 0.000000 5 H 2.697138 2.224247 3.484129 4.675622 0.000000 6 H 1.080947 2.131402 3.497820 4.083984 2.509329 7 C 2.502168 1.523481 2.495792 3.767887 1.107577 8 C 3.761928 2.486763 1.506487 2.499686 3.743287 9 H 2.783669 2.782789 2.131726 1.080995 4.989841 10 C 4.168338 2.869047 2.493939 3.657292 3.372299 11 C 3.657635 2.507554 2.874280 4.177255 2.212319 12 H 4.657073 3.461697 2.190234 2.675980 4.845729 13 H 5.176133 3.902169 3.366865 4.361353 4.335742 14 H 4.356556 3.377899 3.903028 5.179792 2.495856 15 S 4.134591 3.014453 2.648579 3.592926 3.583874 16 O 3.319085 2.368332 2.897983 4.084031 2.024878 17 O 4.410946 3.560855 2.976976 3.418432 4.573213 18 H 1.082255 2.130165 2.804204 2.793813 3.778964 19 H 4.083679 3.489838 2.133529 1.080077 5.604720 6 7 8 9 10 6 H 0.000000 7 C 2.770490 0.000000 8 C 4.610687 2.636147 0.000000 9 H 3.817837 4.249820 3.500721 0.000000 10 C 4.810279 2.405191 1.488624 4.558642 0.000000 11 C 4.030566 1.509759 2.406314 4.874503 1.343127 12 H 5.583522 3.738804 1.102943 3.756363 2.183167 13 H 5.826421 3.442087 2.222826 5.314072 1.083798 14 H 4.530656 2.243210 3.439453 5.823320 2.162286 15 S 4.757219 2.693083 1.912871 4.407781 2.707281 16 O 3.614432 1.455550 2.673123 4.663995 2.843592 17 O 5.120652 3.737048 2.696546 4.097061 3.907179 18 H 1.804425 3.508522 4.253969 2.199232 4.871285 19 H 5.162339 4.622043 2.780215 1.801852 4.039524 11 12 13 14 15 11 C 0.000000 12 H 3.361652 0.000000 13 H 2.156046 2.458152 0.000000 14 H 1.079751 4.319988 2.599770 0.000000 15 S 3.047834 2.513984 3.500229 3.998448 0.000000 16 O 2.373404 3.660590 3.831902 3.144003 1.683276 17 O 4.342042 2.952084 4.666889 5.350465 1.453076 18 H 4.560845 4.979804 5.824589 5.306854 4.757698 19 H 4.826044 2.503140 4.543767 5.836602 3.942050 16 17 18 19 16 O 0.000000 17 O 2.737704 0.000000 18 H 4.211037 4.759410 0.000000 19 H 4.783843 3.601484 3.825049 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): 1.3296543 1.1503732 0.9652642 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 352.7070339868 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 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) = -0.291738339100E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-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 0.001702875 -0.001296032 0.001174994 2 6 -0.000558331 0.000629283 -0.001084749 3 6 -0.001061663 0.000865147 -0.001505315 4 6 0.000555894 -0.000881300 0.002300258 5 1 -0.000082875 0.000052335 -0.000113286 6 1 0.000146044 -0.000154124 0.000132410 7 6 -0.001457033 0.001041671 -0.001957832 8 6 -0.002220076 0.001172321 -0.002293343 9 1 0.000200101 -0.000180954 0.000538290 10 6 0.000437374 0.001767726 -0.000664768 11 6 0.001175806 0.001971445 -0.000345208 12 1 -0.000123559 0.000139912 -0.000135618 13 1 0.000309710 0.000295633 0.000016570 14 1 0.000440893 0.000348506 0.000123808 15 16 -0.004316715 -0.003847775 0.009576815 16 8 -0.000630460 0.000912518 -0.003087152 17 8 0.005238856 -0.002497794 -0.003025226 18 1 0.000287861 -0.000226023 0.000200581 19 1 -0.000044703 -0.000112493 0.000148769 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576815 RMS 0.001991612 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 = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.008718593 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95979 # 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 2.486376 0.420057 -1.141093 2 6 0 1.456890 0.021259 -0.392892 3 6 0 0.807994 0.821775 0.674603 4 6 0 1.176124 2.059453 1.017784 5 1 0 1.160955 -1.906772 -1.463446 6 1 0 2.901492 -0.167060 -1.948264 7 6 0 0.715058 -1.281931 -0.664781 8 6 0 -0.413483 0.145448 1.243996 9 1 0 2.011491 2.577687 0.568362 10 6 0 -0.165629 -1.285148 1.575432 11 6 0 0.428121 -2.020687 0.621700 12 1 0 -0.885114 0.719000 2.060678 13 1 0 -0.476310 -1.655779 2.545127 14 1 0 0.674756 -3.069575 0.691001 15 16 0 -1.558891 0.102295 -0.268876 16 8 0 -0.570000 -0.889491 -1.217354 17 8 0 -1.753642 1.492480 -0.649192 18 1 0 2.988667 1.368934 -1.005332 19 1 0 0.663348 2.651487 1.761555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333674 0.000000 3 C 2.505014 1.483724 0.000000 4 C 3.010835 2.494608 1.336091 0.000000 5 H 2.697181 2.225077 3.484366 4.678426 0.000000 6 H 1.080996 2.131084 3.498565 4.090439 2.508210 7 C 2.502240 1.523989 2.495630 3.769410 1.107753 8 C 3.764736 2.488598 1.507857 2.498287 3.744423 9 H 2.793407 2.786918 2.131412 1.080918 4.996201 10 C 4.161774 2.865932 2.489690 3.646591 3.373578 11 C 3.647065 2.501461 2.868221 4.167006 2.213110 12 H 4.659146 3.462922 2.190520 2.670795 4.847734 13 H 5.164768 3.896367 3.359549 4.343532 4.337314 14 H 4.337749 3.367465 3.893665 5.163825 2.496026 15 S 4.150412 3.019417 2.647630 3.600870 3.586210 16 O 3.325983 2.370124 2.899448 4.091584 2.022776 17 O 4.401114 3.540861 2.960448 3.418156 4.551131 18 H 1.082171 2.130176 2.806582 2.802699 3.778975 19 H 4.089998 3.491340 2.133128 1.080111 5.605888 6 7 8 9 10 6 H 0.000000 7 C 2.769613 0.000000 8 C 4.612726 2.637129 0.000000 9 H 3.828726 4.254178 3.500395 0.000000 10 C 4.803518 2.407110 1.489257 4.547035 0.000000 11 C 4.019728 1.511002 2.405762 4.863635 1.342819 12 H 5.585257 3.740642 1.103796 3.751272 2.183971 13 H 5.815186 3.444217 2.222906 5.293296 1.083605 14 H 4.510950 2.243979 3.438960 5.804607 2.161631 15 S 4.773668 2.691406 1.898052 4.424495 2.695857 16 O 3.620413 1.452832 2.674667 4.676986 2.849512 17 O 5.109983 3.713769 2.682290 4.103210 3.896915 18 H 1.804438 3.508897 4.258053 2.211893 4.863546 19 H 5.168777 4.621857 2.776268 1.801845 4.027274 11 12 13 14 15 11 C 0.000000 12 H 3.361715 0.000000 13 H 2.156554 2.457923 0.000000 14 H 1.079721 4.320013 2.600299 0.000000 15 S 3.041117 2.502224 3.490189 3.996411 0.000000 16 O 2.378648 3.664974 3.840865 3.153412 1.691495 17 O 4.326384 2.948899 4.663345 5.339062 1.454367 18 H 4.548973 4.982871 5.810397 5.285082 4.777763 19 H 4.814958 2.494337 4.523865 5.820376 3.944538 16 17 18 19 16 O 0.000000 17 O 2.719854 0.000000 18 H 4.220136 4.757267 0.000000 19 H 4.788902 3.605113 3.835064 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): 1.3342437 1.1489725 0.9672102 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 352.8372384863 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 0.000076 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) = -0.301030108497E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9991 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 0.001517547 -0.001052404 0.001156384 2 6 -0.000477826 0.000750935 -0.000989789 3 6 -0.000602710 0.000788243 -0.000938896 4 6 0.000681826 -0.000666262 0.001926915 5 1 -0.000103800 0.000080767 -0.000119794 6 1 0.000152856 -0.000134738 0.000147901 7 6 -0.001217773 0.001098956 -0.001507236 8 6 -0.000960557 0.000834297 -0.000814883 9 1 0.000123915 -0.000105603 0.000362438 10 6 0.000799020 0.001223966 -0.000272098 11 6 0.000864712 0.001595914 -0.000531691 12 1 -0.000024924 0.000090157 -0.000036092 13 1 0.000239444 0.000153839 0.000011748 14 1 0.000262985 0.000240666 0.000015159 15 16 -0.004169305 -0.003031113 0.005984812 16 8 -0.001330361 0.000829265 -0.001662429 17 8 0.003966383 -0.002393107 -0.003107735 18 1 0.000238685 -0.000187810 0.000182680 19 1 0.000039882 -0.000115970 0.000192607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984812 RMS 0.001483340 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008810553 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26335 # 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 2.494756 0.414829 -1.134805 2 6 0 1.453801 0.025479 -0.397699 3 6 0 0.805232 0.825390 0.670516 4 6 0 1.180334 2.056642 1.027996 5 1 0 1.153632 -1.900622 -1.471700 6 1 0 2.911653 -0.175395 -1.938826 7 6 0 0.708595 -1.275615 -0.672453 8 6 0 -0.417069 0.149444 1.241121 9 1 0 2.020733 2.574074 0.587378 10 6 0 -0.160378 -1.279433 1.574359 11 6 0 0.432321 -2.012631 0.618376 12 1 0 -0.885531 0.723453 2.059848 13 1 0 -0.461320 -1.648911 2.547433 14 1 0 0.689248 -3.058873 0.690052 15 16 0 -1.566979 0.096438 -0.258321 16 8 0 -0.576484 -0.886773 -1.222344 17 8 0 -1.739500 1.483625 -0.662736 18 1 0 3.004875 1.358605 -0.993232 19 1 0 0.667927 2.644447 1.775408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333606 0.000000 3 C 2.506439 1.483774 0.000000 4 C 3.016780 2.496600 1.335842 0.000000 5 H 2.696929 2.225633 3.484482 4.680718 0.000000 6 H 1.081026 2.130905 3.499607 4.096521 2.507040 7 C 2.502347 1.524358 2.495421 3.770676 1.107920 8 C 3.767516 2.490232 1.508812 2.496902 3.745567 9 H 2.802311 2.790542 2.131256 1.080811 5.001456 10 C 4.154496 2.863108 2.485883 3.636677 3.375052 11 C 3.635911 2.495942 2.862891 4.157679 2.213878 12 H 4.661266 3.463984 2.190734 2.666441 4.849308 13 H 5.153279 3.891667 3.353973 4.328376 4.338762 14 H 4.319325 3.358716 3.886043 5.150132 2.496071 15 S 4.167407 3.024826 2.649810 3.611750 3.586399 16 O 3.336816 2.373668 2.902337 4.100503 2.020734 17 O 4.392505 3.520456 2.947286 3.422331 4.525236 18 H 1.082117 2.130191 2.809058 2.810973 3.778702 19 H 4.096076 3.492705 2.132746 1.080139 5.606895 6 7 8 9 10 6 H 0.000000 7 C 2.769052 0.000000 8 C 4.614973 2.638120 0.000000 9 H 3.838623 4.257815 3.499870 0.000000 10 C 4.795701 2.409003 1.489506 4.536617 0.000000 11 C 4.007719 1.511874 2.404962 4.854058 1.342674 12 H 5.587122 3.742056 1.104200 3.746911 2.184743 13 H 5.802992 3.446116 2.223171 5.275984 1.083491 14 H 4.490493 2.244283 3.438155 5.789083 2.161081 15 S 4.791256 2.689288 1.890352 4.441347 2.688915 16 O 3.631322 1.450863 2.677278 4.690212 2.854623 17 O 5.100390 3.688722 2.674609 4.109893 3.890078 18 H 1.804437 3.509262 4.261937 2.223562 4.854956 19 H 5.175070 4.621749 2.772674 1.801792 4.015389 11 12 13 14 15 11 C 0.000000 12 H 3.361656 0.000000 13 H 2.156883 2.458823 0.000000 14 H 1.079709 4.319984 2.600320 0.000000 15 S 3.035452 2.496283 3.484391 3.993239 0.000000 16 O 2.381910 3.668941 3.847770 3.158695 1.696209 17 O 4.310669 2.952894 4.663873 5.325706 1.455199 18 H 4.536579 4.985979 5.796203 5.263999 4.799480 19 H 4.804437 2.486836 4.506012 5.805714 3.952620 16 17 18 19 16 O 0.000000 17 O 2.698992 0.000000 18 H 4.233243 4.757516 0.000000 19 H 4.796310 3.617701 3.844488 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): 1.3384639 1.1464237 0.9686768 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 352.9246315330 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 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) = -0.308132301275E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.001229672 -0.000808346 0.001134113 2 6 -0.000392501 0.000773102 -0.000804230 3 6 -0.000313420 0.000693410 -0.000490271 4 6 0.000735631 -0.000482877 0.001559388 5 1 -0.000098107 0.000094531 -0.000111751 6 1 0.000126001 -0.000102709 0.000139879 7 6 -0.001018666 0.001031362 -0.001165553 8 6 -0.000385279 0.000546434 -0.000255661 9 1 0.000092831 -0.000058967 0.000231750 10 6 0.000957023 0.000792779 -0.000117457 11 6 0.000631497 0.001164580 -0.000610859 12 1 0.000005494 0.000047383 0.000000875 13 1 0.000213214 0.000084396 0.000007423 14 1 0.000160557 0.000153078 -0.000043667 15 16 -0.003304027 -0.001982562 0.003861291 16 8 -0.001609101 0.000433991 -0.000729606 17 8 0.002685309 -0.002112335 -0.002968375 18 1 0.000194060 -0.000164311 0.000174791 19 1 0.000089812 -0.000102939 0.000187921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861291 RMS 0.001112001 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009954613 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56742 # 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 2.503456 0.409820 -1.127088 2 6 0 1.450223 0.030554 -0.402335 3 6 0 0.803300 0.829346 0.667844 4 6 0 1.185990 2.054150 1.038577 5 1 0 1.145481 -1.892350 -1.481291 6 1 0 2.922192 -0.183279 -1.928059 7 6 0 0.701770 -1.268497 -0.680193 8 6 0 -0.418763 0.152850 1.239962 9 1 0 2.029552 2.571189 0.603741 10 6 0 -0.153201 -1.274648 1.573497 11 6 0 0.436536 -2.005330 0.613852 12 1 0 -0.884702 0.726246 2.060782 13 1 0 -0.444135 -1.644018 2.549558 14 1 0 0.701137 -3.049646 0.685527 15 16 0 -1.574855 0.091660 -0.249250 16 8 0 -0.585473 -0.885552 -1.224815 17 8 0 -1.727786 1.474076 -0.678901 18 1 0 3.022202 1.347743 -0.978387 19 1 0 0.676555 2.637211 1.791719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333570 0.000000 3 C 2.507651 1.483867 0.000000 4 C 3.021530 2.498197 1.335680 0.000000 5 H 2.696209 2.225887 3.484752 4.682546 0.000000 6 H 1.081046 2.130786 3.500546 4.101392 2.505439 7 C 2.502506 1.524769 2.495688 3.772085 1.108075 8 C 3.769394 2.491025 1.509439 2.496143 3.746321 9 H 2.809248 2.793321 2.131155 1.080744 5.005210 10 C 4.145892 2.859796 2.482316 3.627736 3.376368 11 C 3.624359 2.490988 2.858814 4.149873 2.214721 12 H 4.662860 3.464507 2.190949 2.663832 4.850255 13 H 5.140454 3.886702 3.348801 4.314721 4.340079 14 H 4.301375 3.351448 3.880377 5.138916 2.496372 15 S 4.183832 3.029565 2.653462 3.623828 3.585310 16 O 3.350973 2.379030 2.907184 4.111310 2.018817 17 O 4.385992 3.501427 2.938672 3.431662 4.498035 18 H 1.082086 2.130245 2.811110 2.817592 3.777989 19 H 4.101010 3.493866 2.132496 1.080143 5.607978 6 7 8 9 10 6 H 0.000000 7 C 2.768599 0.000000 8 C 4.616419 2.638715 0.000000 9 H 3.846286 4.260831 3.499627 0.000000 10 C 4.786441 2.410421 1.489805 4.527174 0.000000 11 C 3.994955 1.512555 2.404431 4.845857 1.342611 12 H 5.588428 3.742838 1.104367 3.744284 2.185433 13 H 5.789211 3.447521 2.223604 5.260542 1.083407 14 H 4.469896 2.244478 3.437667 5.776259 2.160787 15 S 4.808058 2.686775 1.886278 4.457287 2.685202 16 O 3.645744 1.449225 2.679775 4.704363 2.858112 17 O 5.092104 3.663939 2.672306 4.119031 3.886915 18 H 1.804414 3.509707 4.264866 2.232779 4.844815 19 H 5.180232 4.622288 2.770597 1.801736 4.004842 11 12 13 14 15 11 C 0.000000 12 H 3.361664 0.000000 13 H 2.157101 2.459908 0.000000 14 H 1.079697 4.320136 2.600394 0.000000 15 S 3.031172 2.493042 3.482015 3.990207 0.000000 16 O 2.383086 3.671863 3.852419 3.160391 1.698689 17 O 4.296716 2.962416 4.668321 5.312758 1.455700 18 H 4.523715 4.988658 5.780356 5.243375 4.821029 19 H 4.795641 2.482279 4.489898 5.793497 3.964118 16 17 18 19 16 O 0.000000 17 O 2.677825 0.000000 18 H 4.250136 4.761096 0.000000 19 H 4.806459 3.638365 3.852048 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): 1.3423435 1.1432044 0.9695528 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 352.9740463822 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000054 0.000066 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) = -0.313611622007E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 0.000906770 -0.000590311 0.001063718 2 6 -0.000303061 0.000680397 -0.000608975 3 6 -0.000147344 0.000582208 -0.000217319 4 6 0.000711794 -0.000363230 0.001227348 5 1 -0.000081338 0.000090915 -0.000095927 6 1 0.000094090 -0.000069832 0.000120217 7 6 -0.000806214 0.000845760 -0.000901620 8 6 -0.000130767 0.000360428 -0.000074557 9 1 0.000078209 -0.000039593 0.000154557 10 6 0.000922887 0.000505606 -0.000113579 11 6 0.000508331 0.000802474 -0.000584498 12 1 0.000012826 0.000020335 0.000013075 13 1 0.000184062 0.000052306 -0.000004830 14 1 0.000107737 0.000098269 -0.000060579 15 16 -0.002373013 -0.001048830 0.002573859 16 8 -0.001551728 0.000037565 -0.000200175 17 8 0.001619349 -0.001733515 -0.002607075 18 1 0.000142275 -0.000144724 0.000162797 19 1 0.000105134 -0.000086228 0.000153562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607075 RMS 0.000826759 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012714852 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87180 # 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 2.512016 0.405178 -1.118092 2 6 0 1.446284 0.035938 -0.406618 3 6 0 0.802024 0.833465 0.666257 4 6 0 1.192970 2.051714 1.049413 5 1 0 1.137203 -1.882815 -1.491839 6 1 0 2.932639 -0.190116 -1.916453 7 6 0 0.694923 -1.261231 -0.688011 8 6 0 -0.419350 0.155907 1.239450 9 1 0 2.039001 2.568150 0.618751 10 6 0 -0.144804 -1.270567 1.572220 11 6 0 0.441245 -1.998861 0.608540 12 1 0 -0.883240 0.727667 2.062651 13 1 0 -0.425632 -1.640221 2.551050 14 1 0 0.712217 -3.041591 0.679073 15 16 0 -1.582128 0.088307 -0.241200 16 8 0 -0.596136 -0.886272 -1.225212 17 8 0 -1.719098 1.464349 -0.696896 18 1 0 3.039654 1.336719 -0.960893 19 1 0 0.688044 2.630054 1.809169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333536 0.000000 3 C 2.508267 1.483974 0.000000 4 C 3.024738 2.499509 1.335581 0.000000 5 H 2.695313 2.225949 3.485384 4.684185 0.000000 6 H 1.081054 2.130717 3.501089 4.104706 2.503821 7 C 2.502741 1.525245 2.496650 3.773896 1.108204 8 C 3.770019 2.490888 1.509765 2.495951 3.746890 9 H 2.814039 2.795495 2.131080 1.080715 5.007886 10 C 4.135769 2.855576 2.478751 3.619464 3.377402 11 C 3.612305 2.486173 2.855794 4.143261 2.215720 12 H 4.663571 3.464457 2.191170 2.662781 4.850897 13 H 5.126015 3.880899 3.343457 4.301763 4.341227 14 H 4.283607 3.344961 3.876118 5.129330 2.497245 15 S 4.198972 3.033379 2.657616 3.636182 3.583878 16 O 3.367480 2.385801 2.913760 4.123903 2.017090 17 O 4.381960 3.484861 2.934664 3.445973 4.471453 18 H 1.082074 2.130277 2.812094 2.821842 3.777119 19 H 4.104364 3.494864 2.132363 1.080119 5.609312 6 7 8 9 10 6 H 0.000000 7 C 2.768344 0.000000 8 C 4.616848 2.639127 0.000000 9 H 3.851477 4.263606 3.499668 0.000000 10 C 4.775863 2.411197 1.490282 4.518170 0.000000 11 C 3.981732 1.513108 2.404516 4.838442 1.342589 12 H 5.588965 3.743322 1.104429 3.743224 2.186036 13 H 5.774025 3.448303 2.224053 5.245816 1.083336 14 H 4.449488 2.244750 3.437799 5.764824 2.160722 15 S 4.823600 2.684373 1.883865 4.472328 2.683455 16 O 3.662608 1.447761 2.681781 4.719870 2.859547 17 O 5.085590 3.640928 2.674097 4.131901 3.886779 18 H 1.804376 3.510210 4.266209 2.238974 4.832740 19 H 5.183804 4.623641 2.769893 1.801669 3.995576 11 12 13 14 15 11 C 0.000000 12 H 3.361942 0.000000 13 H 2.157184 2.460657 0.000000 14 H 1.079670 4.320541 2.600545 0.000000 15 S 3.028592 2.490975 3.481659 3.988381 0.000000 16 O 2.382574 3.673863 3.854564 3.159666 1.700078 17 O 4.285448 2.975980 4.675527 5.301705 1.455991 18 H 4.510093 4.990177 5.762302 5.222648 4.841215 19 H 4.788452 2.480376 4.475032 5.783187 3.977207 16 17 18 19 16 O 0.000000 17 O 2.658115 0.000000 18 H 4.269722 4.767778 0.000000 19 H 4.818831 3.665182 3.856946 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): 1.3460050 1.1395744 0.9698115 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 352.9913093146 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 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) = -0.317760107315E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000611473 -0.000407592 0.000911314 2 6 -0.000197580 0.000534651 -0.000449148 3 6 -0.000048537 0.000460482 -0.000077898 4 6 0.000626002 -0.000302674 0.000927494 5 1 -0.000063298 0.000076247 -0.000074569 6 1 0.000067062 -0.000042884 0.000095736 7 6 -0.000589304 0.000621989 -0.000667438 8 6 -0.000026808 0.000243865 -0.000032589 9 1 0.000065740 -0.000033470 0.000108169 10 6 0.000757654 0.000324798 -0.000136363 11 6 0.000433705 0.000538687 -0.000480121 12 1 0.000013101 0.000006582 0.000013244 13 1 0.000143238 0.000035845 -0.000016124 14 1 0.000079374 0.000066491 -0.000053955 15 16 -0.001617293 -0.000394517 0.001679025 16 8 -0.001284652 -0.000199582 0.000071493 17 8 0.000842787 -0.001333956 -0.002068732 18 1 0.000089425 -0.000123334 0.000138292 19 1 0.000097911 -0.000071626 0.000112170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068732 RMS 0.000597039 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017046815 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17642 # 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 2.520315 0.400930 -1.108250 2 6 0 1.442235 0.041322 -0.410657 3 6 0 0.801294 0.837551 0.665317 4 6 0 1.201269 2.048908 1.060619 5 1 0 1.129048 -1.872743 -1.502912 6 1 0 2.943054 -0.195845 -1.904380 7 6 0 0.688344 -1.254149 -0.695785 8 6 0 -0.419380 0.158866 1.238940 9 1 0 2.049803 2.564256 0.633613 10 6 0 -0.135885 -1.266850 1.570335 11 6 0 0.446791 -1.992941 0.602951 12 1 0 -0.881484 0.728314 2.064771 13 1 0 -0.406973 -1.636887 2.551692 14 1 0 0.723830 -3.034117 0.672105 15 16 0 -1.588896 0.086261 -0.234028 16 8 0 -0.607708 -0.888734 -1.223936 17 8 0 -1.713526 1.454725 -0.715842 18 1 0 3.056576 1.325869 -0.941518 19 1 0 0.701697 2.622647 1.827313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333496 0.000000 3 C 2.508229 1.484084 0.000000 4 C 3.026501 2.500623 1.335525 0.000000 5 H 2.694619 2.225927 3.486307 4.685750 0.000000 6 H 1.081050 2.130708 3.501197 4.106573 2.502755 7 C 2.503104 1.525744 2.498113 3.776007 1.108301 8 C 3.769577 2.490100 1.509869 2.496109 3.747375 9 H 2.816993 2.797291 2.131030 1.080707 5.009939 10 C 4.124525 2.850632 2.475049 3.611376 3.378166 11 C 3.599768 2.481237 2.853288 4.137057 2.216885 12 H 4.663419 3.464010 2.191380 2.662734 4.851401 13 H 5.110469 3.874463 3.337838 4.288919 4.342211 14 H 4.265744 3.338683 3.872450 5.120160 2.498738 15 S 4.212944 3.036605 2.662005 3.648714 3.582595 16 O 3.385432 2.393469 2.921408 4.137793 2.015546 17 O 4.380626 3.471264 2.934762 3.464809 4.446544 18 H 1.082076 2.130252 2.811881 2.823739 3.776459 19 H 4.106206 3.495732 2.132304 1.080078 5.610843 6 7 8 9 10 6 H 0.000000 7 C 2.768470 0.000000 8 C 4.616519 2.639475 0.000000 9 H 3.854538 4.266273 3.499884 0.000000 10 C 4.764510 2.411393 1.490925 4.509108 0.000000 11 C 3.968324 1.513565 2.405205 4.831008 1.342591 12 H 5.588856 3.743686 1.104448 3.743173 2.186564 13 H 5.758112 3.448524 2.224455 5.231097 1.083272 14 H 4.429337 2.245144 3.438513 5.753388 2.160824 15 S 4.838205 2.682488 1.882199 4.487025 2.682886 16 O 3.681170 1.446451 2.683038 4.736665 2.858940 17 O 5.081412 3.620412 2.678664 4.149065 3.888770 18 H 1.804329 3.510755 4.265978 2.242372 4.819067 19 H 5.185857 4.625554 2.770057 1.801588 3.986950 11 12 13 14 15 11 C 0.000000 12 H 3.362508 0.000000 13 H 2.157146 2.460981 0.000000 14 H 1.079621 4.321162 2.600734 0.000000 15 S 3.027811 2.489405 3.482300 3.988301 0.000000 16 O 2.380915 3.674967 3.854269 3.157632 1.700959 17 O 4.276984 2.991952 4.684221 5.293091 1.456150 18 H 4.495650 4.990307 5.742527 5.201439 4.859793 19 H 4.782018 2.480191 4.460662 5.773559 3.991140 16 17 18 19 16 O 0.000000 17 O 2.640605 0.000000 18 H 4.290828 4.777176 0.000000 19 H 4.832645 3.696618 3.859212 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): 1.3496414 1.1355572 0.9694774 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 352.9819542415 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000806 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 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) = -0.320728254423E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 0.000357267 -0.000261370 0.000682424 2 6 -0.000079873 0.000383360 -0.000324635 3 6 0.000011922 0.000344555 -0.000015069 4 6 0.000493806 -0.000275720 0.000651570 5 1 -0.000046066 0.000056263 -0.000049245 6 1 0.000043278 -0.000023691 0.000068917 7 6 -0.000384166 0.000408865 -0.000441570 8 6 0.000001772 0.000163609 -0.000037824 9 1 0.000050981 -0.000031760 0.000075502 10 6 0.000527073 0.000211874 -0.000127254 11 6 0.000347850 0.000351419 -0.000333124 12 1 0.000009770 0.000001849 0.000007119 13 1 0.000097105 0.000026666 -0.000020983 14 1 0.000058215 0.000047067 -0.000037654 15 16 -0.001039233 -0.000030100 0.000977492 16 8 -0.000902298 -0.000261379 0.000172463 17 8 0.000331385 -0.000951617 -0.001421307 18 1 0.000042113 -0.000099788 0.000101124 19 1 0.000079099 -0.000060105 0.000072053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421307 RMS 0.000399106 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024208184 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48120 # 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 2.528337 0.397031 -1.098246 2 6 0 1.438363 0.046636 -0.414657 3 6 0 0.801103 0.841488 0.664668 4 6 0 1.211307 2.045149 1.072699 5 1 0 1.121186 -1.862711 -1.513909 6 1 0 2.953402 -0.200770 -1.892346 7 6 0 0.682266 -1.247337 -0.703268 8 6 0 -0.419315 0.162056 1.237924 9 1 0 2.062964 2.558662 0.649710 10 6 0 -0.127017 -1.262984 1.567987 11 6 0 0.453250 -1.987099 0.597650 12 1 0 -0.879856 0.729029 2.066335 13 1 0 -0.389060 -1.633227 2.551652 14 1 0 0.736667 -3.026554 0.665797 15 16 0 -1.595428 0.085091 -0.227856 16 8 0 -0.619450 -0.892450 -1.221432 17 8 0 -1.711261 1.445262 -0.734896 18 1 0 3.072663 1.315401 -0.921566 19 1 0 0.717668 2.614284 1.846570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333460 0.000000 3 C 2.507737 1.484194 0.000000 4 C 3.027187 2.501567 1.335498 0.000000 5 H 2.694306 2.225884 3.487311 4.687220 0.000000 6 H 1.081037 2.130755 3.501001 4.107376 2.502454 7 C 2.503584 1.526219 2.499711 3.778148 1.108366 8 C 3.768496 2.489039 1.509858 2.496451 3.747720 9 H 2.818611 2.798799 2.131010 1.080710 5.011659 10 C 4.112828 2.845417 2.471071 3.602800 3.378723 11 C 3.586939 2.476145 2.850683 4.130296 2.218173 12 H 4.662680 3.463398 2.191562 2.663165 4.851746 13 H 5.094597 3.867869 3.331878 4.275386 4.343075 14 H 4.247690 3.332305 3.868579 5.110090 2.500701 15 S 4.226148 3.039780 2.666852 3.662107 3.581600 16 O 3.403895 2.401534 2.929486 4.152613 2.014141 17 O 4.382351 3.461046 2.938587 3.488361 4.424060 18 H 1.082086 2.130178 2.810822 2.823875 3.776179 19 H 4.106906 3.496479 2.132290 1.080033 5.612409 6 7 8 9 10 6 H 0.000000 7 C 2.768983 0.000000 8 C 4.615783 2.639714 0.000000 9 H 3.856085 4.268782 3.500204 0.000000 10 C 4.753018 2.411178 1.491683 4.499358 0.000000 11 C 3.954973 1.513963 2.406281 4.822637 1.342612 12 H 5.588340 3.743921 1.104456 3.743604 2.187060 13 H 5.742222 3.448356 2.224823 5.215529 1.083210 14 H 4.409429 2.245643 3.439602 5.740554 2.161036 15 S 4.852226 2.681282 1.880871 4.502500 2.683019 16 O 3.700516 1.445304 2.683368 4.754649 2.856684 17 O 5.080176 3.602785 2.684727 4.171518 3.892003 18 H 1.804276 3.511307 4.264682 2.243679 4.804571 19 H 5.186765 4.627639 2.770669 1.801496 3.977978 11 12 13 14 15 11 C 0.000000 12 H 3.363266 0.000000 13 H 2.157044 2.461030 0.000000 14 H 1.079554 4.321928 2.600976 0.000000 15 S 3.028616 2.487973 3.483333 3.989940 0.000000 16 O 2.378655 3.675108 3.852012 3.155168 1.701562 17 O 4.271052 3.008507 4.693262 5.286911 1.456218 18 H 4.480609 4.989368 5.721991 5.179689 4.877087 19 H 4.775191 2.480840 4.445598 5.763128 4.006304 16 17 18 19 16 O 0.000000 17 O 2.625579 0.000000 18 H 4.312335 4.789326 0.000000 19 H 4.847443 3.732328 3.859492 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): 1.3534732 1.1309627 0.9685935 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 352.9486856530 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000853 -0.000051 0.000538 Rot= 1.000000 -0.000181 0.000050 0.000081 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) = -0.322593358804E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9991 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 0.000130622 -0.000142750 0.000404781 2 6 0.000032034 0.000241881 -0.000214981 3 6 0.000053433 0.000254359 0.000019300 4 6 0.000323181 -0.000257679 0.000386909 5 1 -0.000028685 0.000033839 -0.000022406 6 1 0.000019739 -0.000010591 0.000040548 7 6 -0.000200783 0.000217166 -0.000224409 8 6 -0.000000775 0.000103627 -0.000046626 9 1 0.000031596 -0.000031100 0.000048153 10 6 0.000278662 0.000136298 -0.000079821 11 6 0.000219240 0.000206800 -0.000174689 12 1 0.000004463 0.000002408 -0.000000469 13 1 0.000052013 0.000021050 -0.000019672 14 1 0.000034645 0.000033140 -0.000019613 15 16 -0.000564987 0.000106199 0.000408411 16 8 -0.000469239 -0.000193766 0.000147668 17 8 0.000028205 -0.000596065 -0.000741959 18 1 0.000002163 -0.000074291 0.000055758 19 1 0.000054474 -0.000050525 0.000033120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741959 RMS 0.000221003 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040004299 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78588 # 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 2.535233 0.393959 -1.090082 2 6 0 1.435148 0.051850 -0.418695 3 6 0 0.801999 0.845149 0.664334 4 6 0 1.225197 2.039096 1.087421 5 1 0 1.114582 -1.853959 -1.523005 6 1 0 2.962173 -0.204728 -1.882487 7 6 0 0.677287 -1.241047 -0.709572 8 6 0 -0.419669 0.166410 1.235679 9 1 0 2.081820 2.549102 0.670213 10 6 0 -0.119362 -1.257789 1.565782 11 6 0 0.459892 -1.980643 0.593858 12 1 0 -0.879267 0.731776 2.065732 13 1 0 -0.373751 -1.627417 2.551606 14 1 0 0.749864 -3.018202 0.662170 15 16 0 -1.601784 0.083891 -0.223476 16 8 0 -0.629698 -0.896592 -1.218711 17 8 0 -1.714215 1.435743 -0.752891 18 1 0 3.086491 1.306453 -0.904686 19 1 0 0.738252 2.603482 1.868918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333412 0.000000 3 C 2.507119 1.484302 0.000000 4 C 3.027241 2.502320 1.335517 0.000000 5 H 2.694218 2.225842 3.488172 4.688543 0.000000 6 H 1.081022 2.130803 3.500698 4.107576 2.502555 7 C 2.503997 1.526613 2.501077 3.780043 1.108406 8 C 3.767279 2.488056 1.509833 2.496901 3.747821 9 H 2.819373 2.800031 2.131064 1.080728 5.013253 10 C 4.102287 2.840740 2.466549 3.592508 3.379148 11 C 3.575112 2.471319 2.847298 4.121600 2.219410 12 H 4.661769 3.462830 2.191672 2.663634 4.851855 13 H 5.080359 3.861962 3.325323 4.259553 4.343837 14 H 4.230931 3.326124 3.863704 5.097356 2.502693 15 S 4.238167 3.043369 2.673180 3.678735 3.580878 16 O 3.420359 2.408974 2.937563 4.168589 2.012873 17 O 4.388260 3.456202 2.947653 3.520074 4.406508 18 H 1.082082 2.130058 2.809543 2.823061 3.776102 19 H 4.106922 3.497093 2.132327 1.079993 5.613871 6 7 8 9 10 6 H 0.000000 7 C 2.769547 0.000000 8 C 4.614927 2.639744 0.000000 9 H 3.856796 4.271036 3.500632 0.000000 10 C 4.742926 2.410843 1.492479 4.487724 0.000000 11 C 3.943040 1.514329 2.407363 4.811972 1.342642 12 H 5.587676 3.743955 1.104471 3.744087 2.187641 13 H 5.728317 3.448079 2.225216 5.197383 1.083139 14 H 4.391494 2.246158 3.440708 5.724426 2.161278 15 S 4.864701 2.680655 1.879718 4.521602 2.683118 16 O 3.717634 1.444327 2.682931 4.774219 2.853823 17 O 5.082886 3.589758 2.690998 4.204126 3.895499 18 H 1.804222 3.511708 4.263100 2.243624 4.791246 19 H 5.186993 4.629549 2.771478 1.801396 3.966964 11 12 13 14 15 11 C 0.000000 12 H 3.364071 0.000000 13 H 2.156967 2.461181 0.000000 14 H 1.079481 4.322775 2.601301 0.000000 15 S 3.029991 2.486415 3.483924 3.992192 0.000000 16 O 2.376506 3.674429 3.849014 3.153115 1.701996 17 O 4.267572 3.022803 4.701010 5.283154 1.456168 18 H 4.466504 4.988073 5.703230 5.159215 4.892712 19 H 4.766283 2.481610 4.427541 5.749757 4.025198 16 17 18 19 16 O 0.000000 17 O 2.613992 0.000000 18 H 4.331521 4.804845 0.000000 19 H 4.863667 3.775194 3.858678 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): 1.3576348 1.1251420 0.9672270 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 352.8822195384 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 0.000045 0.000106 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) = -0.323431553820E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 -0.000052212 -0.000031744 0.000110381 2 6 0.000091872 0.000109209 -0.000090421 3 6 0.000095439 0.000227276 0.000067074 4 6 0.000102485 -0.000251385 0.000107520 5 1 -0.000009861 0.000010466 0.000000146 6 1 -0.000001706 -0.000000263 0.000010889 7 6 -0.000048857 0.000050463 -0.000033038 8 6 -0.000001006 0.000053243 -0.000031064 9 1 -0.000000099 -0.000034303 0.000021510 10 6 0.000049011 0.000064650 -0.000012704 11 6 0.000051466 0.000072943 -0.000034663 12 1 -0.000000420 0.000004369 -0.000004240 13 1 0.000012039 0.000014213 -0.000013284 14 1 0.000006560 0.000019035 -0.000004811 15 16 -0.000144798 0.000099716 0.000004534 16 8 -0.000065204 -0.000058525 0.000045516 17 8 -0.000086981 -0.000265201 -0.000145782 18 1 -0.000023687 -0.000040433 0.000010115 19 1 0.000025958 -0.000043729 -0.000007677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265201 RMS 0.000080399 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104262133 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30107 NET REACTION COORDINATE UP TO THIS POINT = 6.08695 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001276 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 2.452452 0.449451 -1.162007 2 6 0 1.468736 -0.003516 -0.372137 3 6 0 0.824383 0.802079 0.698938 4 6 0 1.163906 2.070584 0.973605 5 1 0 1.260216 -1.943194 -1.408278 6 1 0 2.911092 -0.142455 -1.941131 7 6 0 0.975653 -1.399239 -0.506130 8 6 0 -0.209613 0.097359 1.488449 9 1 0 1.924968 2.616390 0.436207 10 6 0 -0.170437 -1.276501 1.604972 11 6 0 0.446171 -2.054339 0.590878 12 1 0 -0.767674 0.702815 2.203547 13 1 0 -0.711195 -1.784200 2.404440 14 1 0 0.363905 -3.136011 0.613934 15 16 0 -1.575637 0.126116 -0.427637 16 8 0 -0.765891 -0.806017 -1.205596 17 8 0 -1.838018 1.513774 -0.615199 18 1 0 2.867078 1.445273 -1.086799 19 1 0 0.695437 2.654913 1.751892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340437 0.000000 3 C 2.497613 1.487070 0.000000 4 C 2.974771 2.491151 1.341574 0.000000 5 H 2.684553 2.208940 3.488099 4.668303 0.000000 6 H 1.080618 2.135752 3.495206 4.055352 2.500397 7 C 2.455355 1.486314 2.514135 3.776867 1.091208 8 C 3.772993 2.507750 1.479562 2.458705 3.836050 9 H 2.743748 2.779474 2.138233 1.079777 4.963247 10 C 4.185048 2.866416 2.476098 3.658151 3.401606 11 C 3.656055 2.485742 2.883374 4.204356 2.161400 12 H 4.664800 3.483473 2.192794 2.667311 4.915179 13 H 5.264732 3.953772 3.457684 4.519142 4.295179 14 H 4.513483 3.464897 3.965831 5.279961 2.513072 15 S 4.107231 3.047637 2.736091 3.639990 3.644964 16 O 3.454827 2.516390 2.956720 4.092415 2.332244 17 O 4.454202 3.646350 3.053170 3.441785 4.709422 18 H 1.081310 2.136607 2.788397 2.745373 3.763915 19 H 4.054870 3.489518 2.135025 1.080109 5.607873 6 7 8 9 10 6 H 0.000000 7 C 2.717474 0.000000 8 C 4.643094 2.760979 0.000000 9 H 3.772983 4.232550 3.465424 0.000000 10 C 4.832880 2.405272 1.379349 4.572891 0.000000 11 C 4.017737 1.383089 2.421878 4.901681 1.419022 12 H 5.605903 3.847098 1.090584 3.746409 2.152365 13 H 5.890694 3.386011 2.151950 5.494406 1.090563 14 H 4.688059 2.155262 3.398291 5.963105 2.173811 15 S 4.742735 2.973541 2.353345 4.382000 2.841376 16 O 3.808088 1.968284 2.895412 4.652860 2.911222 17 O 5.201465 4.051455 3.013846 4.059715 3.936448 18 H 1.803524 3.464955 4.232587 2.139774 4.886735 19 H 5.135446 4.649014 2.725728 1.801183 4.028317 11 12 13 14 15 11 C 0.000000 12 H 3.417019 0.000000 13 H 2.168289 2.495755 0.000000 14 H 1.085040 4.306266 2.487799 0.000000 15 S 3.143162 2.812208 3.523809 3.935501 0.000000 16 O 2.500945 3.728113 3.740614 3.164807 1.459376 17 O 4.404949 3.122278 4.611354 5.289588 1.424647 18 H 4.574131 4.958734 5.951662 5.490585 4.681067 19 H 4.856659 2.481002 4.702143 5.910978 4.037689 16 17 18 19 16 O 0.000000 17 O 2.622872 0.000000 18 H 4.275615 4.729168 0.000000 19 H 4.781239 3.650166 3.773251 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): 1.2931795 1.0958436 0.9333619 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 349.2224433130 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= -0.009999 -0.000687 -0.005709 Rot= 1.000000 0.000137 -0.000188 0.000393 Ang= 0.05 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) = 0.917762406635E-02 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0003 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 -0.000225298 0.000199143 -0.000062047 2 6 0.000421951 -0.000430472 0.000269772 3 6 0.000194998 -0.000206022 0.000173159 4 6 -0.000135359 -0.000051729 -0.000196728 5 1 0.000367911 -0.000108875 0.000154953 6 1 0.000031933 0.000006425 0.000038172 7 6 0.004092096 -0.001279327 0.001780748 8 6 0.002203442 0.000043494 0.002507199 9 1 -0.000055446 0.000015783 -0.000064237 10 6 -0.000120363 -0.000063865 0.000401064 11 6 0.000358713 -0.000389259 0.000024829 12 1 0.000145127 0.000001274 0.000149946 13 1 -0.000106072 -0.000003138 -0.000156370 14 1 -0.000176516 0.000068095 -0.000056590 15 16 -0.002281392 0.001000337 -0.002726391 16 8 -0.004012395 0.000933867 -0.002275885 17 8 -0.000603952 0.000225896 0.000124083 18 1 -0.000114738 0.000047029 -0.000090748 19 1 0.000015360 -0.000008655 0.000005068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004092096 RMS 0.001111354 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 = 0.000007546 at pt 16 Maximum DWI gradient std dev = 0.041177934 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 2.451384 0.450902 -1.162653 2 6 0 1.471049 -0.005799 -0.370137 3 6 0 0.825915 0.800739 0.699966 4 6 0 1.163220 2.070530 0.972298 5 1 0 1.281980 -1.949042 -1.397723 6 1 0 2.913227 -0.141764 -1.939303 7 6 0 0.999212 -1.408271 -0.493540 8 6 0 -0.196340 0.095123 1.503519 9 1 0 1.921093 2.617675 0.431456 10 6 0 -0.171423 -1.274224 1.607615 11 6 0 0.449385 -2.055783 0.588717 12 1 0 -0.758584 0.703187 2.213208 13 1 0 -0.721517 -1.787051 2.397221 14 1 0 0.351008 -3.136515 0.610497 15 16 0 -1.580289 0.127651 -0.434249 16 8 0 -0.784604 -0.800712 -1.214847 17 8 0 -1.840816 1.515076 -0.614670 18 1 0 2.859355 1.449632 -1.093010 19 1 0 0.696251 2.654620 1.751764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.496775 1.487220 0.000000 4 C 2.973311 2.491593 1.341756 0.000000 5 H 2.680018 2.206326 3.488494 4.667769 0.000000 6 H 1.080618 2.135566 3.494413 4.053910 2.494099 7 C 2.452150 1.484853 2.516787 3.778576 1.090843 8 C 3.774320 2.510172 1.479391 2.456182 3.844639 9 H 2.741769 2.779876 2.138403 1.079931 4.960773 10 C 4.186832 2.866727 2.474668 3.656813 3.405851 11 C 3.654965 2.483069 2.883378 4.205134 2.156514 12 H 4.665189 3.485341 2.193184 2.665111 4.923114 13 H 5.267678 3.954551 3.460040 4.523667 4.294397 14 H 4.519424 3.466629 3.966801 5.282414 2.511921 15 S 4.109677 3.054928 2.743958 3.644172 3.665176 16 O 3.469997 2.536413 2.970678 4.101421 2.371260 17 O 4.455977 3.652576 3.057777 3.442561 4.729179 18 H 1.081089 2.137339 2.787598 2.743700 3.759248 19 H 4.053479 3.490073 2.135408 1.080180 5.608570 6 7 8 9 10 6 H 0.000000 7 C 2.712513 0.000000 8 C 4.645271 2.770881 0.000000 9 H 3.770853 4.232461 3.463541 0.000000 10 C 4.835097 2.408985 1.373524 4.572620 0.000000 11 C 4.015579 1.375813 2.424916 4.902231 1.426320 12 H 5.607093 3.856759 1.090651 3.744406 2.149804 13 H 5.892688 3.385392 2.148742 5.499930 1.090445 14 H 4.694143 2.150788 3.397140 5.967237 2.176076 15 S 4.746520 3.002731 2.381452 4.382846 2.849450 16 O 3.825310 2.017774 2.922001 4.660095 2.926859 17 O 5.205832 4.077547 3.034352 4.057347 3.937718 18 H 1.803234 3.462240 4.232485 2.137442 4.888597 19 H 5.134075 4.651910 2.722016 1.801337 4.026097 11 12 13 14 15 11 C 0.000000 12 H 3.421999 0.000000 13 H 2.171155 2.497303 0.000000 14 H 1.085418 4.306181 2.482689 0.000000 15 S 3.151733 2.831160 3.524315 3.933977 0.000000 16 O 2.520075 3.743522 3.744847 3.174503 1.450623 17 O 4.409557 3.134850 4.607424 5.286059 1.423157 18 H 4.574286 4.957595 5.956548 5.497861 4.678892 19 H 4.858140 2.477412 4.706923 5.912608 4.043125 16 17 18 19 16 O 0.000000 17 O 2.615085 0.000000 18 H 4.284545 4.724901 0.000000 19 H 4.788845 3.651750 3.771440 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): 1.2901114 1.0893767 0.9297071 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 348.8263341061 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000027 -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) = 0.827976804612E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0002 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 -0.000337694 0.000402294 -0.000158293 2 6 0.000791144 -0.000662238 0.000569161 3 6 0.000458579 -0.000385053 0.000374820 4 6 -0.000190986 -0.000031376 -0.000381559 5 1 0.000583985 -0.000175239 0.000251123 6 1 0.000051273 0.000020677 0.000049093 7 6 0.006245184 -0.002116056 0.003073239 8 6 0.003547728 -0.000278385 0.003937162 9 1 -0.000101502 0.000028938 -0.000113540 10 6 -0.000165666 0.000110488 0.000587718 11 6 0.000613162 -0.000482444 -0.000074232 12 1 0.000244388 0.000004436 0.000249970 13 1 -0.000193638 -0.000033455 -0.000193942 14 1 -0.000264244 0.000050509 -0.000076693 15 16 -0.003615778 0.001433065 -0.004568531 16 8 -0.006450847 0.001535501 -0.003597574 17 8 -0.001040197 0.000500469 0.000227293 18 1 -0.000196597 0.000087227 -0.000151617 19 1 0.000021705 -0.000009357 -0.000003598 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450847 RMS 0.001774915 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025603984 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # 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 2.450225 0.452603 -1.163446 2 6 0 1.474114 -0.008250 -0.367619 3 6 0 0.828050 0.799154 0.701519 4 6 0 1.162531 2.070546 0.970734 5 1 0 1.306793 -1.955894 -1.385456 6 1 0 2.915522 -0.140681 -1.937562 7 6 0 1.022199 -1.416734 -0.481141 8 6 0 -0.182892 0.093002 1.518311 9 1 0 1.916541 2.619274 0.425865 10 6 0 -0.172280 -1.272699 1.610127 11 6 0 0.452229 -2.057339 0.587378 12 1 0 -0.747464 0.703180 2.224421 13 1 0 -0.731168 -1.789669 2.390661 14 1 0 0.339430 -3.137056 0.607460 15 16 0 -1.585365 0.129479 -0.440928 16 8 0 -0.802999 -0.796228 -1.224906 17 8 0 -1.843903 1.516801 -0.613994 18 1 0 2.850612 1.454600 -1.099956 19 1 0 0.697088 2.654432 1.751353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341089 0.000000 3 C 2.495925 1.487399 0.000000 4 C 2.971636 2.491920 1.341936 0.000000 5 H 2.675366 2.203930 3.489262 4.667404 0.000000 6 H 1.080621 2.135396 3.493648 4.052245 2.487534 7 C 2.449330 1.483557 2.519234 3.780047 1.090630 8 C 3.775505 2.512499 1.479123 2.453708 3.853440 9 H 2.739561 2.780152 2.138606 1.080054 4.958310 10 C 4.188903 2.867215 2.473622 3.656205 3.409976 11 C 3.654748 2.480933 2.883370 4.206058 2.152359 12 H 4.665366 3.487149 2.193327 2.662612 4.931720 13 H 5.270742 3.955355 3.462134 4.528085 4.294180 14 H 4.525175 3.468099 3.967537 5.284750 2.510508 15 S 4.112472 3.063455 2.752857 3.648488 3.688562 16 O 3.485229 2.557556 2.986081 4.111270 2.412846 17 O 4.458022 3.660017 3.063483 3.443348 4.752016 18 H 1.080898 2.137989 2.786696 2.741671 3.754511 19 H 4.051863 3.490514 2.135733 1.080244 5.609493 6 7 8 9 10 6 H 0.000000 7 C 2.708163 0.000000 8 C 4.647347 2.780172 0.000000 9 H 3.768435 4.232242 3.461663 0.000000 10 C 4.837570 2.412660 1.368825 4.573085 0.000000 11 C 4.014562 1.370027 2.427752 4.903163 1.432371 12 H 5.608178 3.865980 1.090711 3.742077 2.147624 13 H 5.895000 3.385354 2.146172 5.505413 1.090343 14 H 4.700175 2.147262 3.396431 5.971230 2.177847 15 S 4.750882 3.031795 2.409747 4.383350 2.858276 16 O 3.842528 2.066291 2.949662 4.667612 2.943169 17 O 5.210682 4.103391 3.054978 4.054343 3.939842 18 H 1.802975 3.459853 4.232188 2.134732 4.890867 19 H 5.132465 4.654473 2.718381 1.801450 4.024686 11 12 13 14 15 11 C 0.000000 12 H 3.426315 0.000000 13 H 2.173455 2.498440 0.000000 14 H 1.085779 4.306195 2.478192 0.000000 15 S 3.160913 2.852244 3.525717 3.933726 0.000000 16 O 2.539758 3.761538 3.750255 3.184679 1.443486 17 O 4.414747 3.149723 4.604224 5.283681 1.421780 18 H 4.575265 4.956032 5.961446 5.504962 4.676339 19 H 4.859586 2.473440 4.711546 5.914198 4.048589 16 17 18 19 16 O 0.000000 17 O 2.608985 0.000000 18 H 4.293100 4.720010 0.000000 19 H 4.797440 3.653178 3.769247 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): 1.2867730 1.0826197 0.9257678 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 348.4045137585 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000047 -0.000031 0.000022 Rot= 1.000000 0.000018 0.000020 -0.000019 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) = 0.707906068442E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.000420089 0.000577158 -0.000256319 2 6 0.001189546 -0.000826962 0.000881354 3 6 0.000788678 -0.000548857 0.000634262 4 6 -0.000225537 0.000004128 -0.000552305 5 1 0.000750532 -0.000220782 0.000349149 6 1 0.000063414 0.000037867 0.000050809 7 6 0.007166466 -0.002406721 0.003707131 8 6 0.004268392 -0.000444205 0.004578708 9 1 -0.000141382 0.000043368 -0.000159232 10 6 -0.000177416 0.000042192 0.000679891 11 6 0.000673712 -0.000561251 0.000025618 12 1 0.000344236 -0.000005063 0.000337260 13 1 -0.000219680 -0.000042629 -0.000192828 14 1 -0.000276626 0.000037338 -0.000078757 15 16 -0.004607339 0.001854431 -0.005563778 16 8 -0.007565444 0.001532585 -0.004557059 17 8 -0.001374279 0.000812430 0.000331475 18 1 -0.000261595 0.000120888 -0.000199616 19 1 0.000024410 -0.000005916 -0.000015764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565444 RMS 0.002121820 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 = 0.000003917 at pt 33 Maximum DWI gradient std dev = 0.014408327 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 2.448950 0.454588 -1.164433 2 6 0 1.478057 -0.010875 -0.364460 3 6 0 0.830967 0.797276 0.703725 4 6 0 1.161824 2.070668 0.968852 5 1 0 1.334379 -1.963601 -1.371418 6 1 0 2.917832 -0.139081 -1.936088 7 6 0 1.044367 -1.424563 -0.468887 8 6 0 -0.169311 0.090882 1.532705 9 1 0 1.911232 2.621223 0.419303 10 6 0 -0.173015 -1.271900 1.612528 11 6 0 0.454706 -2.058995 0.586808 12 1 0 -0.734159 0.702709 2.237233 13 1 0 -0.739975 -1.792039 2.384955 14 1 0 0.329379 -3.137688 0.604870 15 16 0 -1.590859 0.131584 -0.447730 16 8 0 -0.821014 -0.792594 -1.235704 17 8 0 -1.847319 1.518991 -0.613148 18 1 0 2.840794 1.460199 -1.107659 19 1 0 0.697839 2.654455 1.750487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341360 0.000000 3 C 2.495059 1.487566 0.000000 4 C 2.969732 2.492096 1.342119 0.000000 5 H 2.670721 2.201760 3.490285 4.667115 0.000000 6 H 1.080623 2.135277 3.492906 4.050338 2.480937 7 C 2.447008 1.482399 2.521335 3.781208 1.090519 8 C 3.776523 2.514639 1.478768 2.451408 3.862113 9 H 2.737091 2.780263 2.138843 1.080152 4.955810 10 C 4.191298 2.867874 2.472932 3.656347 3.413887 11 C 3.655401 2.479305 2.883319 4.207148 2.148855 12 H 4.665305 3.488825 2.193218 2.659859 4.940690 13 H 5.273967 3.956197 3.463949 4.532404 4.294499 14 H 4.530725 3.469297 3.968036 5.287005 2.508829 15 S 4.115586 3.073348 2.763012 3.652946 3.714837 16 O 3.500459 2.579899 3.003018 4.121891 2.456704 17 O 4.460358 3.668850 3.070545 3.444127 4.777721 18 H 1.080749 2.138564 2.785675 2.739254 3.749835 19 H 4.050008 3.490806 2.136012 1.080298 5.610519 6 7 8 9 10 6 H 0.000000 7 C 2.704628 0.000000 8 C 4.649286 2.788541 0.000000 9 H 3.765686 4.231870 3.459905 0.000000 10 C 4.840382 2.416116 1.365123 4.574306 0.000000 11 C 4.014731 1.365539 2.430245 4.904484 1.437238 12 H 5.609122 3.874471 1.090754 3.739473 2.145744 13 H 5.897732 3.385754 2.144150 5.510859 1.090244 14 H 4.706188 2.144519 3.396062 5.975094 2.179207 15 S 4.755709 3.060467 2.438150 4.383456 2.867876 16 O 3.859610 2.113538 2.978143 4.675293 2.960079 17 O 5.215941 4.128822 3.075694 4.050627 3.942842 18 H 1.802756 3.457894 4.231699 2.131590 4.893550 19 H 5.130600 4.656619 2.715011 1.801521 4.024138 11 12 13 14 15 11 C 0.000000 12 H 3.429914 0.000000 13 H 2.175284 2.499124 0.000000 14 H 1.086100 4.306317 2.474468 0.000000 15 S 3.170684 2.875612 3.528233 3.934898 0.000000 16 O 2.559841 3.782164 3.756944 3.195401 1.437939 17 O 4.420543 3.167036 4.601929 5.282637 1.420575 18 H 4.577047 4.954026 5.966348 5.511854 4.673357 19 H 4.861057 2.469181 4.716054 5.915837 4.054033 16 17 18 19 16 O 0.000000 17 O 2.604669 0.000000 18 H 4.301199 4.714488 0.000000 19 H 4.806912 3.654297 3.766630 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): 1.2831844 1.0756036 0.9215512 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 347.9588008095 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000104 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 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) = 0.573780940266E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 -0.000480084 0.000708465 -0.000340179 2 6 0.001541091 -0.000915967 0.001148884 3 6 0.001109727 -0.000672643 0.000886875 4 6 -0.000243114 0.000042572 -0.000693527 5 1 0.000847410 -0.000243494 0.000425619 6 1 0.000064325 0.000056267 0.000042475 7 6 0.007277397 -0.002404705 0.003956321 8 6 0.004552356 -0.000574731 0.004711524 9 1 -0.000170786 0.000052934 -0.000193628 10 6 -0.000163988 -0.000073169 0.000700920 11 6 0.000653061 -0.000593774 0.000160625 12 1 0.000418610 -0.000018871 0.000395283 13 1 -0.000215691 -0.000043731 -0.000171713 14 1 -0.000251416 0.000023771 -0.000070276 15 16 -0.005164751 0.002126003 -0.006062820 16 8 -0.007891369 0.001332581 -0.005061724 17 8 -0.001598425 0.001057262 0.000426172 18 1 -0.000305834 0.000139722 -0.000228910 19 1 0.000021481 0.000001509 -0.000031920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007891369 RMS 0.002257661 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 = 0.000002581 at pt 45 Maximum DWI gradient std dev = 0.009820407 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 2.447543 0.456826 -1.165615 2 6 0 1.482845 -0.013639 -0.360672 3 6 0 0.834683 0.795123 0.706589 4 6 0 1.161090 2.070895 0.966660 5 1 0 1.364008 -1.971902 -1.355829 6 1 0 2.919949 -0.136919 -1.935056 7 6 0 1.065609 -1.431796 -0.456724 8 6 0 -0.155676 0.088661 1.546632 9 1 0 1.905270 2.623432 0.411863 10 6 0 -0.173634 -1.271695 1.614830 11 6 0 0.456895 -2.060723 0.586871 12 1 0 -0.719004 0.701761 2.251323 13 1 0 -0.747973 -1.794185 2.380056 14 1 0 0.320813 -3.138432 0.602727 15 16 0 -1.596671 0.133909 -0.454702 16 8 0 -0.838687 -0.789651 -1.247009 17 8 0 -1.851043 1.521563 -0.612123 18 1 0 2.830074 1.466270 -1.115935 19 1 0 0.698388 2.654773 1.749048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341609 0.000000 3 C 2.494175 1.487702 0.000000 4 C 2.967621 2.492112 1.342302 0.000000 5 H 2.666262 2.199830 3.491443 4.666834 0.000000 6 H 1.080620 2.135216 3.492180 4.048207 2.474594 7 C 2.445233 1.481378 2.523052 3.782061 1.090479 8 C 3.777377 2.516550 1.478367 2.449386 3.870354 9 H 2.734352 2.780180 2.139096 1.080231 4.953261 10 C 4.193952 2.868664 2.472517 3.657120 3.417520 11 C 3.656767 2.478097 2.883212 4.208373 2.145885 12 H 4.665028 3.490338 2.192912 2.656999 4.949642 13 H 5.277325 3.957080 3.465517 4.536635 4.295216 14 H 4.536067 3.470272 3.968338 5.289197 2.506989 15 S 4.118900 3.084482 2.774398 3.657517 3.743272 16 O 3.515628 2.603324 3.021295 4.133057 2.502284 17 O 4.462943 3.678978 3.078935 3.444889 4.805616 18 H 1.080635 2.139060 2.784531 2.736472 3.745386 19 H 4.047935 3.490948 2.136258 1.080342 5.611544 6 7 8 9 10 6 H 0.000000 7 C 2.701990 0.000000 8 C 4.651075 2.795847 0.000000 9 H 3.762598 4.231353 3.458360 0.000000 10 C 4.843517 2.419233 1.362183 4.576132 0.000000 11 C 4.015939 1.362047 2.432332 4.906091 1.441122 12 H 5.609914 3.882065 1.090789 3.736742 2.144081 13 H 5.900878 3.386402 2.142551 5.516232 1.090152 14 H 4.712211 2.142374 3.395899 5.978797 2.180261 15 S 4.760740 3.088554 2.466546 4.383178 2.878145 16 O 3.876442 2.159454 3.007053 4.682979 2.977379 17 O 5.221405 4.153713 3.096400 4.046300 3.946556 18 H 1.802568 3.456397 4.231048 2.128017 4.896508 19 H 5.128499 4.658361 2.712070 1.801558 4.024374 11 12 13 14 15 11 C 0.000000 12 H 3.432850 0.000000 13 H 2.176754 2.499432 0.000000 14 H 1.086382 4.306527 2.471477 0.000000 15 S 3.180945 2.900918 3.531811 3.937400 0.000000 16 O 2.580169 3.804861 3.764694 3.206671 1.433616 17 O 4.426842 3.186362 4.600443 5.282837 1.419531 18 H 4.579433 4.951652 5.971175 5.518466 4.669955 19 H 4.862600 2.464860 4.720525 5.917587 4.059379 16 17 18 19 16 O 0.000000 17 O 2.601856 0.000000 18 H 4.308847 4.708475 0.000000 19 H 4.816951 3.654981 3.763609 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): 1.2794380 1.0684081 0.9171125 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 347.4968022429 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -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) = 0.435877687721E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 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=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000525040 0.000788261 -0.000403592 2 6 0.001812005 -0.000948123 0.001351540 3 6 0.001382004 -0.000752825 0.001100715 4 6 -0.000251608 0.000075719 -0.000796748 5 1 0.000881737 -0.000246088 0.000476911 6 1 0.000055492 0.000072607 0.000027042 7 6 0.006953664 -0.002256911 0.003971857 8 6 0.004558065 -0.000672600 0.004555423 9 1 -0.000188699 0.000056850 -0.000215111 10 6 -0.000135907 -0.000184466 0.000683122 11 6 0.000605382 -0.000596348 0.000284621 12 1 0.000463786 -0.000033555 0.000423317 13 1 -0.000197715 -0.000040856 -0.000145080 14 1 -0.000212140 0.000012072 -0.000057859 15 16 -0.005383261 0.002267688 -0.006252209 16 8 -0.007772105 0.001091046 -0.005218621 17 8 -0.001729782 0.001210744 0.000505442 18 1 -0.000329664 0.000145774 -0.000241032 19 1 0.000013789 0.000011012 -0.000049739 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772105 RMS 0.002265678 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= -0.0004328610 Current lowest Hessian eigenvalue = 0.0000522900 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007488002 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 2.445992 0.459260 -1.166983 2 6 0 1.488413 -0.016512 -0.356295 3 6 0 0.839176 0.792726 0.710083 4 6 0 1.160322 2.071221 0.964184 5 1 0 1.394928 -1.980533 -1.338973 6 1 0 2.921666 -0.134210 -1.934607 7 6 0 1.085926 -1.438494 -0.444615 8 6 0 -0.142050 0.086289 1.560068 9 1 0 1.898793 2.625799 0.403697 10 6 0 -0.174134 -1.271962 1.617049 11 6 0 0.458885 -2.062505 0.587445 12 1 0 -0.702415 0.700357 2.266325 13 1 0 -0.755246 -1.796142 2.375858 14 1 0 0.313591 -3.139293 0.600995 15 16 0 -1.602716 0.136411 -0.461872 16 8 0 -0.856068 -0.787244 -1.258637 17 8 0 -1.855045 1.524427 -0.610915 18 1 0 2.818664 1.472626 -1.124584 19 1 0 0.698618 2.655436 1.746958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341839 0.000000 3 C 2.493279 1.487797 0.000000 4 C 2.965340 2.491975 1.342479 0.000000 5 H 2.662125 2.198129 3.492629 4.666506 0.000000 6 H 1.080610 2.135213 3.491470 4.045893 2.468728 7 C 2.443985 1.480482 2.524393 3.782638 1.090488 8 C 3.778079 2.518219 1.477949 2.447694 3.877949 9 H 2.731365 2.779894 2.139350 1.080297 4.950664 10 C 4.196788 2.869547 2.472311 3.658398 3.420832 11 C 3.658676 2.477228 2.883055 4.209707 2.143357 12 H 4.664568 3.491670 2.192469 2.654171 4.958244 13 H 5.280766 3.957998 3.466875 4.540784 4.296186 14 H 4.541196 3.471076 3.968490 5.291343 2.505092 15 S 4.122311 3.096709 2.786945 3.662172 3.773145 16 O 3.530690 2.627705 3.040726 4.144584 2.548994 17 O 4.465727 3.690262 3.088567 3.445629 4.834991 18 H 1.080552 2.139479 2.783279 2.733380 3.741296 19 H 4.045684 3.490954 2.136481 1.080376 5.612488 6 7 8 9 10 6 H 0.000000 7 C 2.700217 0.000000 8 C 4.652712 2.802079 0.000000 9 H 3.759200 4.230705 3.457072 0.000000 10 C 4.846929 2.421971 1.359824 4.578405 0.000000 11 C 4.018004 1.359308 2.434015 4.907880 1.444214 12 H 5.610552 3.888707 1.090819 3.734031 2.142588 13 H 5.904389 3.387166 2.141277 5.521495 1.090067 14 H 4.718247 2.140682 3.395851 5.982314 2.181092 15 S 4.765733 3.115994 2.494855 4.382560 2.888992 16 O 3.892899 2.204109 3.036112 4.690573 2.994921 17 O 5.226874 4.178022 3.117012 4.041505 3.950833 18 H 1.802406 3.455337 4.230262 2.124056 4.899608 19 H 5.126206 4.659749 2.709644 1.801568 4.025299 11 12 13 14 15 11 C 0.000000 12 H 3.435208 0.000000 13 H 2.177954 2.499459 0.000000 14 H 1.086631 4.306797 2.469130 0.000000 15 S 3.191629 2.927736 3.536337 3.941085 0.000000 16 O 2.600656 3.829089 3.773273 3.218457 1.430194 17 O 4.433556 3.207204 4.599625 5.284126 1.418616 18 H 4.582221 4.949006 5.975849 5.524745 4.666182 19 H 4.864248 2.460685 4.725016 5.919489 4.064548 16 17 18 19 16 O 0.000000 17 O 2.600254 0.000000 18 H 4.316090 4.702138 0.000000 19 H 4.827286 3.655125 3.760238 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): 1.2756121 1.0610943 0.9124997 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 347.0247907750 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -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) = 0.300246698589E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 -0.000557880 0.000816701 -0.000444336 2 6 0.001993670 -0.000939954 0.001485065 3 6 0.001586032 -0.000791203 0.001260347 4 6 -0.000255328 0.000098667 -0.000858625 5 1 0.000868640 -0.000234502 0.000503753 6 1 0.000040011 0.000084530 0.000008295 7 6 0.006436643 -0.002053507 0.003854584 8 6 0.004397648 -0.000739207 0.004255669 9 1 -0.000196153 0.000055761 -0.000224305 10 6 -0.000098197 -0.000267282 0.000646936 11 6 0.000562229 -0.000580114 0.000378759 12 1 0.000482088 -0.000046614 0.000426675 13 1 -0.000175408 -0.000036412 -0.000120065 14 1 -0.000171743 0.000003069 -0.000045407 15 16 -0.005365989 0.002310930 -0.006243506 16 8 -0.007425035 0.000876780 -0.005142675 17 8 -0.001788049 0.001280041 0.000565209 18 1 -0.000336238 0.000141810 -0.000239621 19 1 0.000003059 0.000020505 -0.000066754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425035 RMS 0.002200680 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973777 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83020 # 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 2.444292 0.461815 -1.168515 2 6 0 1.494670 -0.019464 -0.351389 3 6 0 0.844382 0.790133 0.714155 4 6 0 1.159513 2.071628 0.961474 5 1 0 1.426477 -1.989271 -1.321147 6 1 0 2.922821 -0.131030 -1.934824 7 6 0 1.105398 -1.444729 -0.432539 8 6 0 -0.128489 0.083751 1.573021 9 1 0 1.891949 2.628225 0.394991 10 6 0 -0.174499 -1.272590 1.619202 11 6 0 0.460776 -2.064325 0.588436 12 1 0 -0.684809 0.698533 2.281890 13 1 0 -0.761901 -1.797935 2.372226 14 1 0 0.307537 -3.140258 0.599622 15 16 0 -1.608931 0.139056 -0.469248 16 8 0 -0.873218 -0.785235 -1.270458 17 8 0 -1.859296 1.527502 -0.609535 18 1 0 2.806786 1.479080 -1.133422 19 1 0 0.698439 2.656457 1.744194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342053 0.000000 3 C 2.492379 1.487852 0.000000 4 C 2.962939 2.491707 1.342648 0.000000 5 H 2.658395 2.196638 3.493762 4.666103 0.000000 6 H 1.080594 2.135258 3.490779 4.043451 2.463474 7 C 2.443196 1.479695 2.525399 3.782983 1.090524 8 C 3.778645 2.519653 1.477533 2.446342 3.884784 9 H 2.728181 2.779419 2.139590 1.080355 4.948036 10 C 4.199714 2.870484 2.472257 3.660053 3.423800 11 C 3.660956 2.476624 2.882861 4.211116 2.141196 12 H 4.663969 3.492822 2.191942 2.651492 4.966256 13 H 5.284221 3.958933 3.468060 4.544840 4.297280 14 H 4.546093 3.471752 3.968538 5.293444 2.503229 15 S 4.125744 3.109881 2.800551 3.666889 3.803841 16 O 3.545617 2.652921 3.061147 4.156342 2.596319 17 O 4.468671 3.702544 3.099313 3.446353 4.865222 18 H 1.080492 2.139827 2.781945 2.730057 3.737640 19 H 4.043308 3.490846 2.136691 1.080401 5.613301 6 7 8 9 10 6 H 0.000000 7 C 2.699202 0.000000 8 C 4.654202 2.807311 0.000000 9 H 3.755559 4.229943 3.456049 0.000000 10 C 4.850531 2.424336 1.357907 4.580967 0.000000 11 C 4.020713 1.357139 2.435338 4.909756 1.446685 12 H 5.611047 3.894423 1.090846 3.731458 2.141238 13 H 5.908166 3.387959 2.140253 5.526597 1.089988 14 H 4.724255 2.139336 3.395859 5.985619 2.181762 15 S 4.770497 3.142817 2.523020 4.381670 2.900339 16 O 3.908872 2.247657 3.065148 4.698040 3.012617 17 O 5.232185 4.201772 3.137461 4.036398 3.955544 18 H 1.802266 3.454652 4.229375 2.119790 4.902723 19 H 5.123782 4.660849 2.707753 1.801559 4.026793 11 12 13 14 15 11 C 0.000000 12 H 3.437083 0.000000 13 H 2.178947 2.499292 0.000000 14 H 1.086848 4.307098 2.467317 0.000000 15 S 3.202698 2.955635 3.541662 3.945787 0.000000 16 O 2.621279 3.854380 3.782473 3.230714 1.427419 17 O 4.440618 3.229078 4.599316 5.286322 1.417795 18 H 4.585224 4.946195 5.980295 5.530640 4.662118 19 H 4.866009 2.456818 4.729548 5.921550 4.069471 16 17 18 19 16 O 0.000000 17 O 2.599600 0.000000 18 H 4.323000 4.695649 0.000000 19 H 4.837715 3.654667 3.756597 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): 1.2717710 1.0537033 0.9077520 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 346.5474709702 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -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) = 0.170261811053E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 -0.000578731 0.000799595 -0.000463195 2 6 0.002092701 -0.000905123 0.001555518 3 6 0.001717581 -0.000794040 0.001362793 4 6 -0.000255865 0.000109487 -0.000880357 5 1 0.000824791 -0.000214941 0.000509909 6 1 0.000021519 0.000090864 -0.000010169 7 6 0.005862559 -0.001840882 0.003665078 8 6 0.004144758 -0.000775178 0.003897778 9 1 -0.000195220 0.000051154 -0.000223190 10 6 -0.000052751 -0.000317386 0.000603221 11 6 0.000536648 -0.000552133 0.000442962 12 1 0.000479188 -0.000056798 0.000412642 13 1 -0.000153053 -0.000031468 -0.000099330 14 1 -0.000135447 -0.000003113 -0.000034460 15 16 -0.005202271 0.002286846 -0.006101696 16 8 -0.006976031 0.000708189 -0.004931567 17 8 -0.001791797 0.001285638 0.000603918 18 1 -0.000329831 0.000130994 -0.000229079 19 1 -0.000008747 0.000028295 -0.000080774 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976031 RMS 0.002096301 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005108188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13530 # 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 2.442449 0.464405 -1.170183 2 6 0 1.501520 -0.022468 -0.346021 3 6 0 0.850218 0.787391 0.718734 4 6 0 1.158660 2.072092 0.958592 5 1 0 1.458155 -1.997952 -1.302619 6 1 0 2.923317 -0.127505 -1.935718 7 6 0 1.124135 -1.450574 -0.420484 8 6 0 -0.115035 0.081062 1.585513 9 1 0 1.884875 2.630627 0.385941 10 6 0 -0.174701 -1.273483 1.621304 11 6 0 0.462669 -2.066170 0.589772 12 1 0 -0.666559 0.696339 2.297729 13 1 0 -0.768023 -1.799585 2.369032 14 1 0 0.302493 -3.141308 0.598562 15 16 0 -1.615275 0.141820 -0.476819 16 8 0 -0.890205 -0.783509 -1.282403 17 8 0 -1.863763 1.530721 -0.607997 18 1 0 2.794638 1.485463 -1.142308 19 1 0 0.697795 2.657807 1.740798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342250 0.000000 3 C 2.491490 1.487874 0.000000 4 C 2.960481 2.491335 1.342805 0.000000 5 H 2.655104 2.195336 3.494795 4.665622 0.000000 6 H 1.080573 2.135340 3.490114 4.040950 2.458879 7 C 2.442774 1.479003 2.526130 3.783149 1.090576 8 C 3.779092 2.520871 1.477132 2.445307 3.890827 9 H 2.724872 2.778784 2.139809 1.080406 4.945409 10 C 4.202634 2.871433 2.472306 3.661955 3.426427 11 C 3.663439 2.476215 2.882644 4.212558 2.139344 12 H 4.663275 3.493804 2.191376 2.649039 4.973542 13 H 5.287611 3.959859 3.469097 4.548773 4.298400 14 H 4.550719 3.472329 3.968516 5.295487 2.501462 15 S 4.129157 3.123862 2.815097 3.671658 3.834911 16 O 3.560403 2.678870 3.082427 4.168257 2.643875 17 O 4.471750 3.715664 3.111021 3.447075 4.895833 18 H 1.080450 2.140112 2.780566 2.726598 3.734443 19 H 4.040871 3.490653 2.136891 1.080419 5.613967 6 7 8 9 10 6 H 0.000000 7 C 2.698797 0.000000 8 C 4.655551 2.811668 0.000000 9 H 3.751768 4.229095 3.455270 0.000000 10 C 4.854214 2.426362 1.356331 4.583672 0.000000 11 C 4.023843 1.355402 2.436360 4.911631 1.448673 12 H 5.611417 3.899295 1.090869 3.729104 2.140017 13 H 5.912083 3.388727 2.139423 5.531482 1.089913 14 H 4.730149 2.138255 3.395890 5.988687 2.182312 15 S 4.774908 3.169110 2.551005 4.380589 2.912123 16 O 3.924298 2.290294 3.094078 4.705398 3.030435 17 O 5.237242 4.225023 3.157697 4.031128 3.960591 18 H 1.802144 3.454261 4.228421 2.115329 4.905742 19 H 5.121297 4.661727 2.706366 1.801536 4.028718 11 12 13 14 15 11 C 0.000000 12 H 3.438565 0.000000 13 H 2.179779 2.499003 0.000000 14 H 1.087039 4.307407 2.465925 0.000000 15 S 3.214139 2.984237 3.547642 3.951355 0.000000 16 O 2.642069 3.880375 3.792139 3.243420 1.425106 17 O 4.447985 3.251574 4.599379 5.289263 1.417039 18 H 4.588276 4.943324 5.984447 5.536102 4.657852 19 H 4.867864 2.453363 4.734093 5.923740 4.074102 16 17 18 19 16 O 0.000000 17 O 2.599673 0.000000 18 H 4.329657 4.689162 0.000000 19 H 4.848108 3.653593 3.752791 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): 1.2679641 1.0462569 0.9028978 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 346.0679803195 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -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) = 0.476731669551E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.000586486 0.000746132 -0.000462609 2 6 0.002122287 -0.000853796 0.001573150 3 6 0.001782059 -0.000769386 0.001412188 4 6 -0.000253074 0.000108446 -0.000866167 5 1 0.000764097 -0.000192124 0.000500419 6 1 0.000003198 0.000091536 -0.000025716 7 6 0.005298909 -0.001639686 0.003439138 8 6 0.003845447 -0.000783613 0.003527632 9 1 -0.000188220 0.000044572 -0.000214163 10 6 -0.000000649 -0.000338906 0.000557861 11 6 0.000531636 -0.000516721 0.000483645 12 1 0.000461313 -0.000063782 0.000387822 13 1 -0.000132022 -0.000026526 -0.000082990 14 1 -0.000104259 -0.000006901 -0.000025107 15 16 -0.004957754 0.002218614 -0.005868578 16 8 -0.006495569 0.000583929 -0.004654733 17 8 -0.001756396 0.001248783 0.000622026 18 1 -0.000314620 0.000116078 -0.000213327 19 1 -0.000019897 0.000033350 -0.000090492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495569 RMS 0.001972480 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734020 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44040 # 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 2.440482 0.466946 -1.171950 2 6 0 1.508864 -0.025502 -0.340265 3 6 0 0.856589 0.784549 0.723743 4 6 0 1.157766 2.072585 0.955612 5 1 0 1.489615 -2.006473 -1.283611 6 1 0 2.923129 -0.123790 -1.937238 7 6 0 1.142258 -1.456095 -0.408449 8 6 0 -0.101727 0.078249 1.597569 9 1 0 1.877687 2.632944 0.376741 10 6 0 -0.174703 -1.274561 1.623369 11 6 0 0.464664 -2.068027 0.591406 12 1 0 -0.647973 0.693825 2.313614 13 1 0 -0.773663 -1.801105 2.366172 14 1 0 0.298353 -3.142419 0.597795 15 16 0 -1.621728 0.144684 -0.484565 16 8 0 -0.907101 -0.781973 -1.294449 17 8 0 -1.868419 1.534038 -0.606324 18 1 0 2.782385 1.491633 -1.151145 19 1 0 0.696673 2.659419 1.736860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342429 0.000000 3 C 2.490630 1.487870 0.000000 4 C 2.958032 2.490891 1.342948 0.000000 5 H 2.652248 2.194201 3.495711 4.665079 0.000000 6 H 1.080548 2.135446 3.489482 4.038459 2.454931 7 C 2.442623 1.478393 2.526648 3.783185 1.090634 8 C 3.779438 2.521898 1.476754 2.444547 3.896105 9 H 2.721530 2.778032 2.140003 1.080453 4.942829 10 C 4.205454 2.872352 2.472413 3.663981 3.428729 11 C 3.665974 2.475939 2.882413 4.213989 2.137756 12 H 4.662530 3.494632 2.190806 2.646855 4.980052 13 H 5.290850 3.960745 3.470001 4.552535 4.299479 14 H 4.555023 3.472818 3.968447 5.297443 2.499834 15 S 4.132541 3.138533 2.830458 3.676479 3.866057 16 O 3.575069 2.705476 3.104463 4.180305 2.691424 17 O 4.474957 3.729476 3.123537 3.447821 4.926492 18 H 1.080422 2.140346 2.779183 2.723108 3.731694 19 H 4.038438 3.490401 2.137081 1.080430 5.614494 6 7 8 9 10 6 H 0.000000 7 C 2.698839 0.000000 8 C 4.656763 2.815283 0.000000 9 H 3.747937 4.228193 3.454702 0.000000 10 C 4.857855 2.428091 1.355022 4.586390 0.000000 11 C 4.027176 1.353996 2.437142 4.913434 1.450285 12 H 5.611685 3.903423 1.090889 3.727011 2.138917 13 H 5.915995 3.389441 2.138742 5.536089 1.089843 14 H 4.735817 2.137380 3.395926 5.991492 2.182769 15 S 4.778918 3.194981 2.578778 4.379405 2.924298 16 O 3.939168 2.332232 3.122879 4.712704 3.048394 17 O 5.242009 4.247849 3.177683 4.025831 3.965908 18 H 1.802038 3.454086 4.227433 2.110807 4.908577 19 H 5.118823 4.662440 2.705417 1.801504 4.030927 11 12 13 14 15 11 C 0.000000 12 H 3.439737 0.000000 13 H 2.180481 2.498647 0.000000 14 H 1.087207 4.307707 2.464853 0.000000 15 S 3.225962 3.013231 3.554154 3.957683 0.000000 16 O 2.663104 3.906820 3.802181 3.256595 1.423129 17 O 4.455638 3.274368 4.599718 5.292831 1.416329 18 H 4.591241 4.940486 5.988248 5.541087 4.653473 19 H 4.869767 2.450362 4.738586 5.925998 4.078432 16 17 18 19 16 O 0.000000 17 O 2.600299 0.000000 18 H 4.336141 4.682798 0.000000 19 H 4.858405 3.651944 3.748932 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): 1.2642294 1.0387616 0.8979563 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 345.5881744728 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 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) = -0.667323002801E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000580059 0.000666787 -0.000445744 2 6 0.002097046 -0.000793023 0.001548854 3 6 0.001789624 -0.000725364 0.001416058 4 6 -0.000245931 0.000097312 -0.000822089 5 1 0.000696379 -0.000168992 0.000480209 6 1 -0.000012661 0.000087291 -0.000036902 7 6 0.004774204 -0.001457051 0.003197803 8 6 0.003527761 -0.000769393 0.003167686 9 1 -0.000177181 0.000037217 -0.000199545 10 6 0.000056819 -0.000338853 0.000514562 11 6 0.000545314 -0.000477099 0.000508447 12 1 0.000433800 -0.000067744 0.000357143 13 1 -0.000112409 -0.000021858 -0.000070112 14 1 -0.000077443 -0.000008958 -0.000016846 15 16 -0.004676357 0.002121996 -0.005574303 16 8 -0.006021987 0.000496991 -0.004356038 17 8 -0.001693725 0.001186258 0.000621477 18 1 -0.000294031 0.000099143 -0.000195259 19 1 -0.000029161 0.000035340 -0.000095401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021987 RMS 0.001840926 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74551 # 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 2.438422 0.469357 -1.173778 2 6 0 1.516609 -0.028546 -0.334192 3 6 0 0.863396 0.781651 0.729097 4 6 0 1.156844 2.073077 0.952615 5 1 0 1.520638 -2.014771 -1.264296 6 1 0 2.922298 -0.120049 -1.939279 7 6 0 1.159877 -1.461346 -0.396436 8 6 0 -0.088600 0.075343 1.609211 9 1 0 1.870489 2.635133 0.367571 10 6 0 -0.174460 -1.275759 1.625413 11 6 0 0.466861 -2.069882 0.593315 12 1 0 -0.629300 0.691045 2.329369 13 1 0 -0.778831 -1.802505 2.363580 14 1 0 0.295071 -3.143574 0.597327 15 16 0 -1.628283 0.147631 -0.492458 16 8 0 -0.923981 -0.780548 -1.306604 17 8 0 -1.873234 1.537418 -0.604542 18 1 0 2.770161 1.497476 -1.159877 19 1 0 0.695097 2.661205 1.732510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342591 0.000000 3 C 2.489813 1.487847 0.000000 4 C 2.955657 2.490406 1.343076 0.000000 5 H 2.649795 2.193217 3.496507 4.664498 0.000000 6 H 1.080521 2.135565 3.488892 4.036047 2.451576 7 C 2.442652 1.477853 2.527006 3.783132 1.090692 8 C 3.779698 2.522757 1.476404 2.444011 3.900675 9 H 2.718252 2.777209 2.140171 1.080496 4.940344 10 C 4.208094 2.873205 2.472542 3.666024 3.430731 11 C 3.668434 2.475741 2.882173 4.215363 2.136399 12 H 4.661771 3.495325 2.190256 2.644953 4.985790 13 H 5.293862 3.961559 3.470779 4.556072 4.300476 14 H 4.558951 3.473224 3.968343 5.299276 2.498369 15 S 4.135915 3.153797 2.846515 3.681374 3.897104 16 O 3.589660 2.732687 3.127182 4.192503 2.738842 17 O 4.478299 3.743845 3.136706 3.448629 4.956984 18 H 1.080405 2.140536 2.777838 2.719693 3.729356 19 H 4.036074 3.490115 2.137262 1.080436 5.614901 6 7 8 9 10 6 H 0.000000 7 C 2.699179 0.000000 8 C 4.657839 2.818284 0.000000 9 H 3.744181 4.227271 3.454305 0.000000 10 C 4.861337 2.429562 1.353924 4.589015 0.000000 11 C 4.030515 1.352847 2.437739 4.915110 1.451603 12 H 5.611869 3.906911 1.090905 3.725195 2.137932 13 H 5.919763 3.390083 2.138178 5.540359 1.089777 14 H 4.741138 2.136667 3.395959 5.994013 2.183152 15 S 4.782544 3.220538 2.606312 4.378210 2.936838 16 O 3.953529 2.373680 3.151569 4.720043 3.066552 17 O 5.246508 4.270323 3.197387 4.020627 3.971461 18 H 1.801944 3.454054 4.226444 2.106365 4.911158 19 H 5.116428 4.663031 2.704823 1.801467 4.033273 11 12 13 14 15 11 C 0.000000 12 H 3.440665 0.000000 13 H 2.181072 2.498264 0.000000 14 H 1.087356 4.307985 2.464017 0.000000 15 S 3.238193 3.042363 3.561117 3.964713 0.000000 16 O 2.684495 3.933539 3.812573 3.270311 1.421405 17 O 4.463577 3.297204 4.600277 5.296954 1.415653 18 H 4.594010 4.937764 5.991658 5.545556 4.649069 19 H 4.871658 2.447815 4.742934 5.928248 4.082480 16 17 18 19 16 O 0.000000 17 O 2.601335 0.000000 18 H 4.342536 4.676656 0.000000 19 H 4.868604 3.649800 3.745138 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): 1.2605950 1.0312125 0.8929385 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 345.1089516630 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 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) = -0.172734982471E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000559117 0.000571828 -0.000415971 2 6 0.002030612 -0.000727595 0.001492711 3 6 0.001751952 -0.000669199 0.001383127 4 6 -0.000233209 0.000078579 -0.000755006 5 1 0.000627763 -0.000147101 0.000453321 6 1 -0.000024753 0.000079314 -0.000043356 7 6 0.004296982 -0.001293794 0.002953425 8 6 0.003208408 -0.000737951 0.002827714 9 1 -0.000163617 0.000029940 -0.000181327 10 6 0.000118025 -0.000324520 0.000475941 11 6 0.000573870 -0.000436060 0.000524078 12 1 0.000400653 -0.000069093 0.000323877 13 1 -0.000093976 -0.000017665 -0.000059532 14 1 -0.000053923 -0.000009960 -0.000009096 15 16 -0.004385668 0.002007597 -0.005241994 16 8 -0.005574809 0.000439614 -0.004060625 17 8 -0.001612796 0.001109894 0.000605080 18 1 -0.000270546 0.000081665 -0.000176677 19 1 -0.000035851 0.000034506 -0.000095690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574809 RMS 0.001708550 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004814436 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05063 # 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 2.436314 0.471565 -1.175626 2 6 0 1.524668 -0.031581 -0.327874 3 6 0 0.870542 0.778736 0.734713 4 6 0 1.155915 2.073536 0.949681 5 1 0 1.551091 -2.022815 -1.244808 6 1 0 2.920917 -0.116441 -1.941705 7 6 0 1.177082 -1.466369 -0.384452 8 6 0 -0.075687 0.072379 1.620448 9 1 0 1.863372 2.637169 0.358598 10 6 0 -0.173922 -1.277029 1.627460 11 6 0 0.469354 -2.071728 0.595495 12 1 0 -0.610749 0.688051 2.344849 13 1 0 -0.783502 -1.803794 2.361225 14 1 0 0.292653 -3.144762 0.597197 15 16 0 -1.634949 0.150648 -0.500472 16 8 0 -0.940926 -0.779169 -1.318903 17 8 0 -1.878185 1.540838 -0.602680 18 1 0 2.758081 1.502907 -1.168466 19 1 0 0.693125 2.663068 1.727900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342735 0.000000 3 C 2.489054 1.487812 0.000000 4 C 2.953415 2.489908 1.343188 0.000000 5 H 2.647704 2.192368 3.497190 4.663907 0.000000 6 H 1.080494 2.135687 3.488350 4.033775 2.448744 7 C 2.442787 1.477374 2.527250 3.783025 1.090746 8 C 3.779885 2.523471 1.476082 2.443645 3.904605 9 H 2.715133 2.776363 2.140315 1.080535 4.938004 10 C 4.210487 2.873966 2.472666 3.667988 3.432461 11 C 3.670714 2.475580 2.881923 4.216637 2.135243 12 H 4.661030 3.495902 2.189746 2.643325 4.990790 13 H 5.296583 3.962278 3.471436 4.559329 4.301368 14 H 4.562456 3.473545 3.968212 5.300952 2.497081 15 S 4.139323 3.169570 2.863156 3.686375 3.927954 16 O 3.604249 2.760467 3.150527 4.204894 2.786089 17 O 4.481798 3.758648 3.150385 3.449544 4.987172 18 H 1.080394 2.140691 2.776566 2.716450 3.727381 19 H 4.033838 3.489814 2.137429 1.080439 5.615211 6 7 8 9 10 6 H 0.000000 7 C 2.699685 0.000000 8 C 4.658779 2.820780 0.000000 9 H 3.740610 4.226363 3.454036 0.000000 10 C 4.864558 2.430813 1.352998 4.591463 0.000000 11 C 4.033694 1.351900 2.438195 4.916617 1.452688 12 H 5.611989 3.909853 1.090917 3.723645 2.137056 13 H 5.923266 3.390647 2.137704 5.544241 1.089716 14 H 4.746000 2.136083 3.395985 5.996233 2.183474 15 S 4.785854 3.245877 2.633576 4.377103 2.949738 16 O 3.967482 2.414829 3.180182 4.727521 3.084998 17 O 5.250804 4.292502 3.216780 4.015625 3.977237 18 H 1.801861 3.454104 4.225482 2.102137 4.913440 19 H 5.114169 4.663528 2.704494 1.801426 4.035620 11 12 13 14 15 11 C 0.000000 12 H 3.441402 0.000000 13 H 2.181569 2.497880 0.000000 14 H 1.087487 4.308234 2.463352 0.000000 15 S 3.250875 3.071423 3.568489 3.972436 0.000000 16 O 2.706384 3.960408 3.823347 3.284690 1.419879 17 O 4.471823 3.319875 4.601047 5.301613 1.415005 18 H 4.596504 4.935220 5.994648 5.549480 4.644731 19 H 4.873470 2.445691 4.747040 5.930409 4.086297 16 17 18 19 16 O 0.000000 17 O 2.602665 0.000000 18 H 4.348925 4.670816 0.000000 19 H 4.878742 3.647278 3.741517 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): 1.2570815 1.0235973 0.8878486 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 344.6305271420 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 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) = -0.270449115533E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000524352 0.000470342 -0.000376535 2 6 0.001934705 -0.000660820 0.001413589 3 6 0.001680400 -0.000606838 0.001322113 4 6 -0.000213942 0.000054986 -0.000671916 5 1 0.000561663 -0.000127117 0.000422704 6 1 -0.000032617 0.000068929 -0.000045480 7 6 0.003866576 -0.001148207 0.002713167 8 6 0.002897135 -0.000694370 0.002511160 9 1 -0.000148557 0.000023214 -0.000161110 10 6 0.000181162 -0.000302343 0.000443796 11 6 0.000612951 -0.000396046 0.000535669 12 1 0.000364645 -0.000068277 0.000290052 13 1 -0.000076514 -0.000014094 -0.000050313 14 1 -0.000032819 -0.000010470 -0.000001431 15 16 -0.004101886 0.001882680 -0.004889806 16 8 -0.005162519 0.000404808 -0.003781154 17 8 -0.001520478 0.001027526 0.000576036 18 1 -0.000245812 0.000064657 -0.000158532 19 1 -0.000039740 0.000031440 -0.000092009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162519 RMS 0.001579472 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027305 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35575 # 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 2.434212 0.473514 -1.177449 2 6 0 1.532961 -0.034590 -0.321382 3 6 0 0.877935 0.775838 0.740508 4 6 0 1.155011 2.073933 0.946887 5 1 0 1.580891 -2.030586 -1.225259 6 1 0 2.919117 -0.113102 -1.944365 7 6 0 1.193943 -1.471194 -0.372507 8 6 0 -0.063025 0.069388 1.631282 9 1 0 1.856425 2.639035 0.349969 10 6 0 -0.173035 -1.278339 1.629539 11 6 0 0.472239 -2.073562 0.597959 12 1 0 -0.592499 0.684895 2.359927 13 1 0 -0.787625 -1.804986 2.359111 14 1 0 0.291150 -3.145984 0.597467 15 16 0 -1.641739 0.153721 -0.508579 16 8 0 -0.958014 -0.777776 -1.331388 17 8 0 -1.883250 1.544281 -0.600768 18 1 0 2.746243 1.507862 -1.176885 19 1 0 0.690841 2.664909 1.723187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342860 0.000000 3 C 2.488364 1.487770 0.000000 4 C 2.951354 2.489421 1.343285 0.000000 5 H 2.645933 2.191641 3.497770 4.663331 0.000000 6 H 1.080469 2.135806 3.487862 4.031690 2.446366 7 C 2.442967 1.476949 2.527413 3.782887 1.090795 8 C 3.780010 2.524060 1.475790 2.443401 3.907963 9 H 2.712254 2.775538 2.140436 1.080570 4.935851 10 C 4.212589 2.874617 2.472763 3.669801 3.433948 11 C 3.672738 2.475424 2.881664 4.217776 2.134263 12 H 4.660331 3.496377 2.189284 2.641950 4.995099 13 H 5.298967 3.962886 3.471976 4.562261 4.302147 14 H 4.565501 3.473780 3.968055 5.302440 2.495971 15 S 4.142828 3.185784 2.880278 3.691532 3.958555 16 O 3.618925 2.788798 3.174457 4.217541 2.833166 17 O 4.485485 3.773776 3.164438 3.450623 5.016964 18 H 1.080388 2.140817 2.775398 2.713460 3.725721 19 H 4.031779 3.489516 2.137581 1.080439 5.615442 6 7 8 9 10 6 H 0.000000 7 C 2.700254 0.000000 8 C 4.659584 2.822859 0.000000 9 H 3.737318 4.225499 3.453858 0.000000 10 C 4.867440 2.431874 1.352210 4.593672 0.000000 11 C 4.036585 1.351114 2.438544 4.917930 1.453587 12 H 5.612056 3.912325 1.090924 3.722341 2.136282 13 H 5.926408 3.391131 2.137302 5.547700 1.089658 14 H 4.750314 2.135604 3.396002 5.998148 2.183744 15 S 4.788953 3.271078 2.660537 4.376190 2.963011 16 O 3.981165 2.455850 3.208755 4.735254 3.103844 17 O 5.254987 4.314430 3.235827 4.010929 3.983251 18 H 1.801787 3.454191 4.224571 2.098241 4.915396 19 H 5.112093 4.663946 2.704347 1.801383 4.037853 11 12 13 14 15 11 C 0.000000 12 H 3.441988 0.000000 13 H 2.181982 2.497515 0.000000 14 H 1.087604 4.308449 2.462808 0.000000 15 S 3.264064 3.100223 3.576267 3.980885 0.000000 16 O 2.728932 3.987332 3.834577 3.299894 1.418513 17 O 4.480409 3.342200 4.602050 5.306822 1.414385 18 H 4.598670 4.932902 5.997205 5.552845 4.640551 19 H 4.875144 2.443943 4.750813 5.932409 4.089960 16 17 18 19 16 O 0.000000 17 O 2.604192 0.000000 18 H 4.355403 4.665345 0.000000 19 H 4.888889 3.644519 3.738162 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): 1.2537033 1.0159000 0.8826854 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 344.1526648867 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 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) = -0.360185836473E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000477435 0.000369686 -0.000330404 2 6 0.001818995 -0.000595052 0.001319106 3 6 0.001585094 -0.000542883 0.001241110 4 6 -0.000187700 0.000029123 -0.000579369 5 1 0.000499744 -0.000109227 0.000390322 6 1 -0.000036410 0.000057379 -0.000044102 7 6 0.003478717 -0.001017940 0.002481028 8 6 0.002599479 -0.000642968 0.002218638 9 1 -0.000132660 0.000017260 -0.000140145 10 6 0.000244371 -0.000277379 0.000419090 11 6 0.000658322 -0.000359018 0.000546611 12 1 0.000327616 -0.000065713 0.000256890 13 1 -0.000059947 -0.000011248 -0.000041796 14 1 -0.000013585 -0.000010899 0.000006358 15 16 -0.003833648 0.001752428 -0.004531929 16 8 -0.004787114 0.000386610 -0.003522527 17 8 -0.001422042 0.000944144 0.000537600 18 1 -0.000220862 0.000048809 -0.000141224 19 1 -0.000040936 0.000026886 -0.000085254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787114 RMS 0.001456148 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66086 # 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 2.432179 0.475162 -1.179202 2 6 0 1.541413 -0.037556 -0.314782 3 6 0 0.885490 0.772983 0.746404 4 6 0 1.154177 2.074241 0.944306 5 1 0 1.609972 -2.038073 -1.205747 6 1 0 2.917049 -0.110140 -1.947110 7 6 0 1.210504 -1.475841 -0.360619 8 6 0 -0.050651 0.066397 1.641701 9 1 0 1.849743 2.640718 0.341820 10 6 0 -0.171743 -1.279667 1.631688 11 6 0 0.475605 -2.075385 0.600736 12 1 0 -0.574714 0.681628 2.374483 13 1 0 -0.791131 -1.806098 2.357267 14 1 0 0.290641 -3.147249 0.598218 15 16 0 -1.648674 0.156837 -0.516757 16 8 0 -0.975321 -0.776319 -1.344109 17 8 0 -1.888406 1.547736 -0.598836 18 1 0 2.734744 1.512298 -1.185102 19 1 0 0.688350 2.666641 1.718525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342968 0.000000 3 C 2.487750 1.487724 0.000000 4 C 2.949513 2.488964 1.343366 0.000000 5 H 2.644442 2.191024 3.498257 4.662789 0.000000 6 H 1.080445 2.135916 3.487428 4.029829 2.444380 7 C 2.443149 1.476572 2.527517 3.782735 1.090835 8 C 3.780083 2.524540 1.475527 2.443237 3.910809 9 H 2.709681 2.774769 2.140539 1.080600 4.933917 10 C 4.214372 2.875150 2.472820 3.671411 3.435218 11 C 3.674459 2.475251 2.881393 4.218756 2.133439 12 H 4.659690 3.496765 2.188877 2.640804 4.998767 13 H 5.300989 3.963376 3.472405 4.564835 4.302810 14 H 4.568070 3.473930 3.967873 5.303718 2.495034 15 S 4.146507 3.202380 2.897791 3.696906 3.988873 16 O 3.633793 2.817665 3.198937 4.230520 2.880088 17 O 4.489398 3.789128 3.178744 3.451928 5.046287 18 H 1.080385 2.140921 2.774355 2.710784 3.724334 19 H 4.029931 3.489231 2.137715 1.080439 5.615611 6 7 8 9 10 6 H 0.000000 7 C 2.700813 0.000000 8 C 4.660255 2.824588 0.000000 9 H 3.734376 4.224702 3.453739 0.000000 10 C 4.869931 2.432772 1.351537 4.595605 0.000000 11 C 4.039104 1.350457 2.438808 4.919037 1.454335 12 H 5.612083 3.914392 1.090926 3.721256 2.135605 13 H 5.929126 3.391536 2.136957 5.550713 1.089604 14 H 4.754024 2.135210 3.396006 5.999758 2.183969 15 S 4.791974 3.296197 2.687154 4.375584 2.976689 16 O 3.994741 2.496882 3.237321 4.743362 3.123214 17 O 5.259163 4.336129 3.254491 4.006645 3.989533 18 H 1.801720 3.454280 4.223727 2.094767 4.917015 19 H 5.110234 4.664295 2.704310 1.801340 4.039882 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.182323 2.497181 0.000000 14 H 1.087708 4.308626 2.462350 0.000000 15 S 3.277829 3.128588 3.584481 3.990124 0.000000 16 O 2.752305 4.014228 3.846369 3.316113 1.417284 17 O 4.489379 3.364009 4.603342 5.312632 1.413792 18 H 4.600478 4.930839 5.999327 5.555650 4.636627 19 H 4.876631 2.442517 4.754182 5.934187 4.093566 16 17 18 19 16 O 0.000000 17 O 2.605837 0.000000 18 H 4.362068 4.660309 0.000000 19 H 4.899133 3.641674 3.735143 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): 1.2504690 1.0081033 0.8774439 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 343.6748709168 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 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) = -0.442372037554E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 -0.000420781 0.000275318 -0.000280235 2 6 0.001691225 -0.000531999 0.001215689 3 6 0.001474608 -0.000480686 0.001147269 4 6 -0.000154701 0.000003209 -0.000483118 5 1 0.000442670 -0.000093389 0.000357398 6 1 -0.000036675 0.000045705 -0.000040190 7 6 0.003128290 -0.000900752 0.002259076 8 6 0.002318539 -0.000587184 0.001949725 9 1 -0.000116358 0.000012138 -0.000119386 10 6 0.000305859 -0.000253240 0.000401965 11 6 0.000706052 -0.000326343 0.000558705 12 1 0.000290785 -0.000061772 0.000225136 13 1 -0.000044316 -0.000009181 -0.000033600 14 1 0.000004029 -0.000011496 0.000014319 15 16 -0.003584756 0.001620698 -0.004179231 16 8 -0.004446828 0.000380025 -0.003285105 17 8 -0.001321548 0.000862800 0.000492832 18 1 -0.000196333 0.000034577 -0.000124855 19 1 -0.000039759 0.000021572 -0.000076395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446828 RMS 0.001340003 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005466100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96598 # 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 2.430281 0.476480 -1.180839 2 6 0 1.549956 -0.040465 -0.308139 3 6 0 0.893128 0.770193 0.752330 4 6 0 1.153463 2.074440 0.942001 5 1 0 1.638274 -2.045264 -1.186370 6 1 0 2.914875 -0.107631 -1.949797 7 6 0 1.226789 -1.480322 -0.348809 8 6 0 -0.038610 0.063434 1.651686 9 1 0 1.843428 2.642205 0.334266 10 6 0 -0.169993 -1.281005 1.633949 11 6 0 0.479534 -2.077207 0.603862 12 1 0 -0.557552 0.678304 2.388401 13 1 0 -0.793939 -1.807153 2.355743 14 1 0 0.291219 -3.148577 0.599545 15 16 0 -1.655776 0.159984 -0.524984 16 8 0 -0.992915 -0.774755 -1.357108 17 8 0 -1.893637 1.551193 -0.596913 18 1 0 2.723679 1.516188 -1.193073 19 1 0 0.685769 2.668192 1.714055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343060 0.000000 3 C 2.487217 1.487677 0.000000 4 C 2.947913 2.488549 1.343432 0.000000 5 H 2.643199 2.190505 3.498657 4.662292 0.000000 6 H 1.080423 2.136015 3.487051 4.028213 2.442735 7 C 2.443305 1.476238 2.527579 3.782578 1.090866 8 C 3.780110 2.524926 1.475292 2.443120 3.913197 9 H 2.707454 2.774082 2.140626 1.080626 4.932220 10 C 4.215829 2.875564 2.472831 3.672784 3.436294 11 C 3.675852 2.475049 2.881110 4.219561 2.132751 12 H 4.659115 3.497077 2.188526 2.639856 5.001846 13 H 5.302639 3.963747 3.472728 4.567034 4.303361 14 H 4.570163 3.473999 3.967669 5.304775 2.494262 15 S 4.150444 3.219305 2.915613 3.702568 4.018870 16 O 3.648963 2.847053 3.223933 4.243907 2.926859 17 O 4.493579 3.804616 3.193192 3.453529 5.075073 18 H 1.080382 2.141005 2.773449 2.708461 3.723183 19 H 4.028317 3.488970 2.137829 1.080439 5.615728 6 7 8 9 10 6 H 0.000000 7 C 2.701311 0.000000 8 C 4.660796 2.826022 0.000000 9 H 3.731828 4.223987 3.453654 0.000000 10 C 4.872008 2.433528 1.350960 4.597241 0.000000 11 C 4.041200 1.349905 2.439007 4.919934 1.454958 12 H 5.612077 3.916103 1.090924 3.720361 2.135016 13 H 5.931387 3.391867 2.136659 5.553275 1.089553 14 H 4.757107 2.134886 3.395998 6.001073 2.184155 15 S 4.795056 3.321269 2.713382 4.375405 2.990818 16 O 4.008386 2.538027 3.265900 4.751968 3.143233 17 O 5.263438 4.357603 3.272729 4.002882 3.996129 18 H 1.801659 3.454350 4.222960 2.091774 4.918301 19 H 5.108613 4.664578 2.704327 1.801296 4.041647 11 12 13 14 15 11 C 0.000000 12 H 3.442814 0.000000 13 H 2.182601 2.496886 0.000000 14 H 1.087802 4.308763 2.461954 0.000000 15 S 3.292243 3.156354 3.593185 4.000241 0.000000 16 O 2.776669 4.041010 3.858847 3.333545 1.416175 17 O 4.498788 3.385139 4.604997 5.319112 1.413229 18 H 4.601919 4.929045 6.001027 5.557911 4.633062 19 H 4.877897 2.441362 4.757101 5.935706 4.097224 16 17 18 19 16 O 0.000000 17 O 2.607533 0.000000 18 H 4.369027 4.655775 0.000000 19 H 4.909573 3.638901 3.732504 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): 1.2473831 1.0001920 0.8721170 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 343.1965603805 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 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) = -0.517500644423E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.44D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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 -0.000357260 0.000190877 -0.000228364 2 6 0.001557464 -0.000472868 0.001108588 3 6 0.001355923 -0.000422503 0.001046641 4 6 -0.000115823 -0.000021015 -0.000387894 5 1 0.000390582 -0.000079480 0.000324675 6 1 -0.000034148 0.000034684 -0.000034665 7 6 0.002810541 -0.000794891 0.002048307 8 6 0.002056097 -0.000529673 0.001703815 9 1 -0.000099972 0.000007828 -0.000099541 10 6 0.000363933 -0.000232163 0.000391871 11 6 0.000752593 -0.000298725 0.000572411 12 1 0.000254990 -0.000056790 0.000195270 13 1 -0.000029724 -0.000007890 -0.000025555 14 1 0.000020069 -0.000012368 0.000022333 15 16 -0.003356014 0.001490420 -0.003839792 16 8 -0.004137872 0.000380939 -0.003066790 17 8 -0.001222108 0.000785259 0.000444451 18 1 -0.000172628 0.000022238 -0.000109421 19 1 -0.000036643 0.000016119 -0.000066341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137872 RMS 0.001231783 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27108 # 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 2.428588 0.477457 -1.182314 2 6 0 1.558526 -0.043304 -0.301511 3 6 0 0.900777 0.767486 0.758220 4 6 0 1.152929 2.074511 0.940026 5 1 0 1.665728 -2.052147 -1.167231 6 1 0 2.912751 -0.105618 -1.952304 7 6 0 1.242799 -1.484642 -0.337108 8 6 0 -0.026947 0.060519 1.661214 9 1 0 1.837588 2.643485 0.327406 10 6 0 -0.167733 -1.282356 1.636369 11 6 0 0.484099 -2.079041 0.607378 12 1 0 -0.541163 0.674975 2.401568 13 1 0 -0.795966 -1.808177 2.354602 14 1 0 0.292984 -3.149993 0.601544 15 16 0 -1.663069 0.163148 -0.533245 16 8 0 -1.010847 -0.773046 -1.370418 17 8 0 -1.898928 1.554646 -0.595027 18 1 0 2.713143 1.519525 -1.200743 19 1 0 0.683224 2.669511 1.709897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343136 0.000000 3 C 2.486764 1.487630 0.000000 4 C 2.946560 2.488185 1.343484 0.000000 5 H 2.642174 2.190072 3.498977 4.661846 0.000000 6 H 1.080404 2.136100 3.486730 4.026848 2.441390 7 C 2.443420 1.475942 2.527608 3.782422 1.090887 8 C 3.780098 2.525231 1.475084 2.443027 3.915176 9 H 2.705589 2.773490 2.140698 1.080645 4.930765 10 C 4.216966 2.875865 2.472794 3.673907 3.437198 11 C 3.676917 2.474813 2.880814 4.220187 2.132183 12 H 4.658610 3.497321 2.188229 2.639082 5.004387 13 H 5.303927 3.964006 3.472955 4.568860 4.303808 14 H 4.571799 3.473992 3.967442 5.305612 2.493642 15 S 4.154725 3.236511 2.933669 3.708595 4.048501 16 O 3.664539 2.876937 3.249407 4.257776 2.973455 17 O 4.498070 3.820155 3.207686 3.455500 5.103249 18 H 1.080379 2.141074 2.772683 2.706506 3.722237 19 H 4.026944 3.488736 2.137924 1.080439 5.615802 6 7 8 9 10 6 H 0.000000 7 C 2.701722 0.000000 8 C 4.661216 2.827201 0.000000 9 H 3.729694 4.223362 3.453585 0.000000 10 C 4.873671 2.434160 1.350464 4.598579 0.000000 11 C 4.042860 1.349441 2.439151 4.920627 1.455478 12 H 5.612045 3.917501 1.090917 3.719629 2.134508 13 H 5.933188 3.392129 2.136400 5.555396 1.089506 14 H 4.759573 2.134622 3.395975 6.002111 2.184306 15 S 4.798343 3.346305 2.739175 4.375774 3.005452 16 O 4.022271 2.579344 3.294493 4.761184 3.164018 17 O 5.267915 4.378840 3.290494 3.999751 4.003092 18 H 1.801604 3.454389 4.222273 2.089287 4.919268 19 H 5.107234 4.664798 2.704357 1.801254 4.043116 11 12 13 14 15 11 C 0.000000 12 H 3.443092 0.000000 13 H 2.182825 2.496633 0.000000 14 H 1.087886 4.308859 2.461604 0.000000 15 S 3.307381 3.183358 3.602451 4.011334 0.000000 16 O 2.802172 4.067585 3.872137 3.352385 1.415173 17 O 4.508689 3.405427 4.607105 5.326339 1.412697 18 H 4.603002 4.927517 6.002327 5.559659 4.629962 19 H 4.878928 2.440432 4.759552 5.936948 4.101052 16 17 18 19 16 O 0.000000 17 O 2.609228 0.000000 18 H 4.376388 4.651809 0.000000 19 H 4.920306 3.636359 3.730263 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): 1.2444464 0.9921550 0.8666969 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 342.7171979782 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 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) = -0.586098137200E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289902 0.000118387 -0.000176830 2 6 0.001422383 -0.000418438 0.001001936 3 6 0.001234569 -0.000369689 0.000944148 4 6 -0.000072514 -0.000042314 -0.000297354 5 1 0.000343388 -0.000067376 0.000292628 6 1 -0.000029614 0.000024831 -0.000028310 7 6 0.002521527 -0.000699040 0.001849199 8 6 0.001813279 -0.000472493 0.001480424 9 1 -0.000083797 0.000004275 -0.000081117 10 6 0.000417050 -0.000215208 0.000387703 11 6 0.000794797 -0.000276250 0.000587155 12 1 0.000220869 -0.000051091 0.000167616 13 1 -0.000016305 -0.000007314 -0.000017645 14 1 0.000034448 -0.000013501 0.000030187 15 16 -0.003146528 0.001363871 -0.003519317 16 8 -0.003855511 0.000386014 -0.002864389 17 8 -0.001126046 0.000712423 0.000394736 18 1 -0.000150026 0.000011925 -0.000094910 19 1 -0.000032064 0.000010988 -0.000055860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855511 RMS 0.001131762 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57618 # 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 2.427163 0.478093 -1.183586 2 6 0 1.567065 -0.046063 -0.294952 3 6 0 0.908375 0.764873 0.764018 4 6 0 1.152637 2.074442 0.938424 5 1 0 1.692255 -2.058707 -1.148441 6 1 0 2.910823 -0.104115 -1.954524 7 6 0 1.258516 -1.488801 -0.325556 8 6 0 -0.015707 0.057674 1.670258 9 1 0 1.832336 2.644544 0.321318 10 6 0 -0.164917 -1.283727 1.638998 11 6 0 0.489360 -2.080902 0.611325 12 1 0 -0.525687 0.671693 2.413882 13 1 0 -0.797131 -1.809204 2.353914 14 1 0 0.296023 -3.151525 0.604307 15 16 0 -1.670573 0.166319 -0.541528 16 8 0 -1.029150 -0.771164 -1.384057 17 8 0 -1.904265 1.558088 -0.593203 18 1 0 2.703234 1.522314 -1.208047 19 1 0 0.680841 2.670563 1.706147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343198 0.000000 3 C 2.486387 1.487583 0.000000 4 C 2.945449 2.487872 1.343523 0.000000 5 H 2.641341 2.189715 3.499224 4.661450 0.000000 6 H 1.080388 2.136174 3.486461 4.025727 2.440309 7 C 2.443486 1.475680 2.527610 3.782268 1.090900 8 C 3.780052 2.525466 1.474900 2.442941 3.916793 9 H 2.704083 2.772998 2.140759 1.080660 4.929542 10 C 4.217804 2.876062 2.472713 3.674786 3.437950 11 C 3.677669 2.474542 2.880508 4.220642 2.131719 12 H 4.658174 3.497508 2.187983 2.638457 5.006445 13 H 5.304876 3.964162 3.473095 4.570330 4.304159 14 H 4.573013 3.473919 3.967197 5.306237 2.493159 15 S 4.159433 3.253952 2.951895 3.715064 4.077707 16 O 3.680616 2.907275 3.275307 4.272187 3.019822 17 O 4.502911 3.835672 3.222140 3.457911 5.130736 18 H 1.080375 2.141128 2.772053 2.704909 3.721471 19 H 4.025806 3.488530 2.137998 1.080440 5.615837 6 7 8 9 10 6 H 0.000000 7 C 2.702038 0.000000 8 C 4.661524 2.828162 0.000000 9 H 3.727964 4.222825 3.453519 0.000000 10 C 4.874942 2.434684 1.350036 4.599631 0.000000 11 C 4.044102 1.349049 2.439250 4.921131 1.455911 12 H 5.611992 3.918626 1.090906 3.719037 2.134073 13 H 5.934551 3.392330 2.136174 5.557104 1.089461 14 H 4.761461 2.134407 3.395937 6.002895 2.184427 15 S 4.801967 3.371295 2.764486 4.376810 3.020649 16 O 4.036555 2.620847 3.323083 4.771107 3.185667 17 O 5.272683 4.399812 3.307742 3.997364 4.010482 18 H 1.801553 3.454390 4.221665 2.087300 4.919941 19 H 5.106091 4.664957 2.704377 1.801213 4.044283 11 12 13 14 15 11 C 0.000000 12 H 3.443299 0.000000 13 H 2.183001 2.496423 0.000000 14 H 1.087962 4.308917 2.461288 0.000000 15 S 3.323309 3.209456 3.612364 4.023497 0.000000 16 O 2.828928 4.093855 3.886359 3.372801 1.414268 17 O 4.519135 3.424724 4.609761 5.334393 1.412198 18 H 4.603751 4.926242 6.003260 5.560941 4.627435 19 H 4.879725 2.439689 4.761545 5.937916 4.105170 16 17 18 19 16 O 0.000000 17 O 2.610880 0.000000 18 H 4.384257 4.648479 0.000000 19 H 4.931421 3.634197 3.728414 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): 1.2416564 0.9839869 0.8611775 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 342.2364096179 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -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) = -0.648701351997E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.000221655 0.000058561 -0.000127407 2 6 0.001289538 -0.000369161 0.000898843 3 6 0.001114813 -0.000322877 0.000843623 4 6 -0.000026647 -0.000059952 -0.000214101 5 1 0.000300885 -0.000056903 0.000261617 6 1 -0.000023824 0.000016424 -0.000021743 7 6 0.002258199 -0.000612330 0.001662068 8 6 0.001590887 -0.000417261 0.001279214 9 1 -0.000068143 0.000001408 -0.000064442 10 6 0.000463875 -0.000202496 0.000388010 11 6 0.000829957 -0.000258446 0.000601661 12 1 0.000188948 -0.000044996 0.000142402 13 1 -0.000004188 -0.000007347 -0.000009953 14 1 0.000047017 -0.000014787 0.000037614 15 16 -0.002954566 0.001242766 -0.003221485 16 8 -0.003594823 0.000392601 -0.002674500 17 8 -0.001035027 0.000644670 0.000345482 18 1 -0.000128743 0.000003651 -0.000081346 19 1 -0.000026502 0.000006476 -0.000045557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594823 RMS 0.001039870 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88128 # 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 2.426066 0.478403 -1.184616 2 6 0 1.575516 -0.048732 -0.288511 3 6 0 0.915865 0.762362 0.769676 4 6 0 1.152647 2.074227 0.937224 5 1 0 1.717773 -2.064926 -1.130117 6 1 0 2.909221 -0.103111 -1.956376 7 6 0 1.273911 -1.492796 -0.314196 8 6 0 -0.004931 0.054914 1.678800 9 1 0 1.827775 2.645370 0.316059 10 6 0 -0.161511 -1.285132 1.641879 11 6 0 0.495354 -2.082807 0.615736 12 1 0 -0.511243 0.668507 2.425256 13 1 0 -0.797366 -1.810264 2.353749 14 1 0 0.300398 -3.153201 0.607911 15 16 0 -1.678303 0.169484 -0.549823 16 8 0 -1.047834 -0.769089 -1.398022 17 8 0 -1.909639 1.561512 -0.591465 18 1 0 2.694039 1.524574 -1.214916 19 1 0 0.678742 2.671333 1.702881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343247 0.000000 3 C 2.486081 1.487538 0.000000 4 C 2.944563 2.487609 1.343551 0.000000 5 H 2.640677 2.189424 3.499404 4.661100 0.000000 6 H 1.080375 2.136235 3.486240 4.024831 2.439461 7 C 2.443505 1.475448 2.527590 3.782117 1.090905 8 C 3.779979 2.525642 1.474739 2.442856 3.918092 9 H 2.702910 2.772602 2.140810 1.080670 4.928530 10 C 4.218375 2.876170 2.472591 3.675438 3.438568 11 C 3.678140 2.474242 2.880194 4.220939 2.131345 12 H 4.657800 3.497645 2.187782 2.637958 5.008078 13 H 5.305519 3.964227 3.473162 4.571473 4.304428 14 H 4.573857 3.473791 3.966938 5.306673 2.492796 15 S 4.164642 3.271581 2.970234 3.722047 4.106418 16 O 3.697264 2.938008 3.301570 4.287182 3.065868 17 O 4.508136 3.851099 3.236482 3.460832 5.157452 18 H 1.080371 2.141171 2.771547 2.703648 3.720860 19 H 4.024888 3.488352 2.138053 1.080441 5.615836 6 7 8 9 10 6 H 0.000000 7 C 2.702262 0.000000 8 C 4.661733 2.828935 0.000000 9 H 3.726611 4.222369 3.453452 0.000000 10 C 4.875860 2.435116 1.349668 4.600424 0.000000 11 C 4.044962 1.348717 2.439312 4.921464 1.456272 12 H 5.611921 3.919515 1.090891 3.718562 2.133704 13 H 5.935514 3.392477 2.135977 5.558436 1.089419 14 H 4.762832 2.134233 3.395884 6.003455 2.184521 15 S 4.806046 3.396213 2.789277 4.378624 3.036466 16 O 4.051366 2.662504 3.351635 4.781812 3.208249 17 O 5.277818 4.420482 3.324432 3.995824 4.018352 18 H 1.801506 3.454357 4.221129 2.085781 4.920355 19 H 5.105167 4.665061 2.704373 1.801174 4.045165 11 12 13 14 15 11 C 0.000000 12 H 3.443447 0.000000 13 H 2.183138 2.496254 0.000000 14 H 1.088031 4.308938 2.460998 0.000000 15 S 3.340080 3.234524 3.623007 4.036810 0.000000 16 O 2.857010 4.119716 3.901610 3.394919 1.413454 17 O 4.530164 3.442902 4.613058 5.343339 1.411733 18 H 4.604205 4.925194 6.003867 5.561815 4.625581 19 H 4.880304 2.439099 4.763112 5.938627 4.109694 16 17 18 19 16 O 0.000000 17 O 2.612459 0.000000 18 H 4.392725 4.645848 0.000000 19 H 4.942992 3.632553 3.726932 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): 1.2390083 0.9756892 0.8555550 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 341.7540561412 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -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) = -0.705839408721E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 -0.000155222 0.000011103 -0.000081546 2 6 0.001161641 -0.000325127 0.000801493 3 6 0.000999872 -0.000282142 0.000747931 4 6 0.000019670 -0.000073639 -0.000139800 5 1 0.000262840 -0.000047949 0.000231952 6 1 -0.000017426 0.000009553 -0.000015405 7 6 0.002018228 -0.000534199 0.001487271 8 6 0.001389515 -0.000365291 0.001099930 9 1 -0.000053329 -0.000000848 -0.000049706 10 6 0.000503299 -0.000193424 0.000391162 11 6 0.000855917 -0.000244440 0.000614212 12 1 0.000159684 -0.000038833 0.000119773 13 1 0.000006523 -0.000007839 -0.000002611 14 1 0.000057626 -0.000016056 0.000044322 15 16 -0.002778127 0.001128400 -0.002948236 16 8 -0.003351213 0.000398675 -0.002494085 17 8 -0.000950133 0.000582003 0.000297989 18 1 -0.000108964 -0.000002680 -0.000068798 19 1 -0.000020402 0.000002732 -0.000035848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351213 RMS 0.000955782 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005552402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18637 # 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 2.425345 0.478409 -1.185374 2 6 0 1.583831 -0.051305 -0.282228 3 6 0 0.923202 0.759958 0.775157 4 6 0 1.153015 2.073864 0.936444 5 1 0 1.742203 -2.070792 -1.112371 6 1 0 2.908050 -0.102574 -1.957798 7 6 0 1.288945 -1.496624 -0.303075 8 6 0 0.005352 0.052253 1.686828 9 1 0 1.823998 2.645955 0.311662 10 6 0 -0.157491 -1.286584 1.645055 11 6 0 0.502097 -2.084771 0.620633 12 1 0 -0.497916 0.665457 2.435633 13 1 0 -0.796616 -1.811390 2.354170 14 1 0 0.306138 -3.155041 0.612407 15 16 0 -1.686274 0.172632 -0.558129 16 8 0 -1.066883 -0.766809 -1.412289 17 8 0 -1.915042 1.564909 -0.589832 18 1 0 2.685639 1.526334 -1.221283 19 1 0 0.677036 2.671821 1.700151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343285 0.000000 3 C 2.485837 1.487495 0.000000 4 C 2.943876 2.487389 1.343569 0.000000 5 H 2.640158 2.189188 3.499524 4.660789 0.000000 6 H 1.080364 2.136287 3.486062 4.024136 2.438817 7 C 2.443484 1.475242 2.527551 3.781966 1.090904 8 C 3.779883 2.525768 1.474597 2.442768 3.919118 9 H 2.702034 2.772291 2.140852 1.080675 4.927703 10 C 4.218716 2.876202 2.472438 3.675890 3.439072 11 C 3.678374 2.473922 2.879876 4.221098 2.131047 12 H 4.657481 3.497740 2.187621 2.637565 5.009343 13 H 5.305901 3.964218 3.473167 4.572331 4.304625 14 H 4.574386 3.473621 3.966670 5.306943 2.492537 15 S 4.170413 3.289355 2.988640 3.729610 4.134561 16 O 3.714527 2.969052 3.328118 4.302780 3.111477 17 O 4.513769 3.866379 3.250657 3.464322 5.183321 18 H 1.080365 2.141202 2.771153 2.702685 3.720382 19 H 4.024164 3.488198 2.138091 1.080444 5.615803 6 7 8 9 10 6 H 0.000000 7 C 2.702404 0.000000 8 C 4.661859 2.829549 0.000000 9 H 3.725591 4.221983 3.453381 0.000000 10 C 4.876472 2.435468 1.349350 4.600988 0.000000 11 C 4.045494 1.348437 2.439343 4.921651 1.456571 12 H 5.611837 3.920202 1.090874 3.718186 2.133393 13 H 5.936133 3.392579 2.135806 5.559441 1.089379 14 H 4.763765 2.134095 3.395819 6.003823 2.184593 15 S 4.810679 3.421023 2.813524 4.381309 3.052950 16 O 4.066802 2.704240 3.380100 4.793344 3.231797 17 O 5.283375 4.440805 3.340542 3.995218 4.026751 18 H 1.801462 3.454292 4.220658 2.084681 4.920547 19 H 5.104438 4.665114 2.704344 1.801137 4.045793 11 12 13 14 15 11 C 0.000000 12 H 3.443545 0.000000 13 H 2.183241 2.496123 0.000000 14 H 1.088093 4.308928 2.460732 0.000000 15 S 3.357724 3.258478 3.634463 4.051329 0.000000 16 O 2.886433 4.145071 3.917960 3.418806 1.412722 17 O 4.541801 3.459870 4.617080 5.353219 1.411303 18 H 4.604409 4.924343 6.004195 5.562347 4.624489 19 H 4.880689 2.438636 4.764303 5.939114 4.114731 16 17 18 19 16 O 0.000000 17 O 2.613947 0.000000 18 H 4.401863 4.643972 0.000000 19 H 4.955069 3.631549 3.725775 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): 1.2364955 0.9672700 0.8498290 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 341.2702599789 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -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) = -0.758018995998E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 -0.000092902 -0.000024962 -0.000040394 2 6 0.001040716 -0.000286245 0.000711334 3 6 0.000892103 -0.000247169 0.000659114 4 6 0.000064315 -0.000083446 -0.000075332 5 1 0.000228990 -0.000040371 0.000203943 6 1 -0.000010977 0.000004162 -0.000009610 7 6 0.001799837 -0.000464258 0.001325186 8 6 0.001209542 -0.000317614 0.000942235 9 1 -0.000039690 -0.000002567 -0.000036973 10 6 0.000534551 -0.000186960 0.000395543 11 6 0.000871221 -0.000233120 0.000623053 12 1 0.000133432 -0.000032909 0.000099787 13 1 0.000015761 -0.000008619 0.000004216 14 1 0.000066134 -0.000017119 0.000050040 15 16 -0.002615297 0.001021639 -0.002700063 16 8 -0.003120764 0.000402756 -0.002320835 17 8 -0.000871968 0.000524269 0.000253107 18 1 -0.000090841 -0.000007247 -0.000057341 19 1 -0.000014162 -0.000000220 -0.000027010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120764 RMS 0.000878995 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49145 # 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 2.425035 0.478141 -1.185838 2 6 0 1.591970 -0.053779 -0.276136 3 6 0 0.930352 0.757660 0.780436 4 6 0 1.153783 2.073356 0.936090 5 1 0 1.765477 -2.076294 -1.095307 6 1 0 2.907387 -0.102460 -1.958758 7 6 0 1.303579 -1.500284 -0.292239 8 6 0 0.015127 0.049698 1.694344 9 1 0 1.821068 2.646296 0.308131 10 6 0 -0.152849 -1.288097 1.648558 11 6 0 0.509579 -2.086802 0.626022 12 1 0 -0.485750 0.662575 2.444989 13 1 0 -0.794850 -1.812610 2.355230 14 1 0 0.313229 -3.157059 0.617817 15 16 0 -1.694494 0.175752 -0.566444 16 8 0 -1.086257 -0.764318 -1.426818 17 8 0 -1.920472 1.568273 -0.588324 18 1 0 2.678093 1.527633 -1.227091 19 1 0 0.675815 2.672039 1.697988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343314 0.000000 3 C 2.485647 1.487453 0.000000 4 C 2.943360 2.487208 1.343579 0.000000 5 H 2.639763 2.188998 3.499592 4.660508 0.000000 6 H 1.080354 2.136330 3.485923 4.023610 2.438345 7 C 2.443429 1.475060 2.527497 3.781815 1.090897 8 C 3.779771 2.525853 1.474474 2.442678 3.919913 9 H 2.701410 2.772051 2.140887 1.080677 4.927027 10 C 4.218872 2.876175 2.472262 3.676175 3.439480 11 C 3.678416 2.473589 2.879559 4.221144 2.130813 12 H 4.657209 3.497801 2.187493 2.637262 5.010302 13 H 5.306068 3.964150 3.473123 4.572949 4.304766 14 H 4.574666 3.473424 3.966398 5.307077 2.492362 15 S 4.176793 3.307236 3.007078 3.737805 4.162067 16 O 3.732418 3.000306 3.354862 4.318970 3.156511 17 O 4.519828 3.881464 3.264628 3.468428 5.208274 18 H 1.080359 2.141225 2.770852 2.701978 3.720017 19 H 4.023607 3.488064 2.138115 1.080446 5.615740 6 7 8 9 10 6 H 0.000000 7 C 2.702480 0.000000 8 C 4.661917 2.830029 0.000000 9 H 3.724854 4.221654 3.453308 0.000000 10 C 4.876834 2.435754 1.349077 4.601363 0.000000 11 C 4.045762 1.348200 2.439350 4.921716 1.456818 12 H 5.611742 3.920724 1.090855 3.717892 2.133131 13 H 5.936469 3.392646 2.135656 5.560170 1.089342 14 H 4.764343 2.133986 3.395742 6.004033 2.184645 15 S 4.815937 3.445682 2.837227 4.384934 3.070140 16 O 4.082917 2.745948 3.408420 4.805713 3.256306 17 O 5.289392 4.460741 3.356068 3.995609 4.035713 18 H 1.801421 3.454203 4.220244 2.083940 4.920562 19 H 5.103876 4.665122 2.704292 1.801102 4.046209 11 12 13 14 15 11 C 0.000000 12 H 3.443603 0.000000 13 H 2.183318 2.496025 0.000000 14 H 1.088149 4.308890 2.460486 0.000000 15 S 3.376250 3.281279 3.646797 4.067070 0.000000 16 O 2.917157 4.169836 3.935445 3.444459 1.412065 17 O 4.554049 3.475587 4.621894 5.364043 1.410907 18 H 4.604414 4.923658 6.004297 5.562608 4.624235 19 H 4.880914 2.438276 4.765176 5.939413 4.120372 16 17 18 19 16 O 0.000000 17 O 2.615334 0.000000 18 H 4.411719 4.642895 0.000000 19 H 4.967682 3.631285 3.724898 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): 1.2341098 0.9587428 0.8440032 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 340.7853833021 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -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) = -0.805712785382E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 -0.000036554 -0.000051073 -0.000004672 2 6 0.000928261 -0.000252201 0.000629173 3 6 0.000793135 -0.000217396 0.000578475 4 6 0.000105368 -0.000089726 -0.000020937 5 1 0.000199039 -0.000034029 0.000177872 6 1 -0.000004896 0.000000112 -0.000004543 7 6 0.001601627 -0.000402195 0.001176202 8 6 0.001051001 -0.000274978 0.000805575 9 1 -0.000027496 -0.000003839 -0.000026216 10 6 0.000557213 -0.000181898 0.000399687 11 6 0.000875103 -0.000223329 0.000626598 12 1 0.000110463 -0.000027489 0.000082452 13 1 0.000023501 -0.000009507 0.000010379 14 1 0.000072483 -0.000017812 0.000054536 15 16 -0.002464423 0.000923033 -0.002476271 16 8 -0.002900484 0.000403871 -0.002153336 17 8 -0.000800710 0.000471165 0.000211280 18 1 -0.000074506 -0.000010289 -0.000047054 19 1 -0.000008126 -0.000002420 -0.000019199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900484 RMS 0.000808898 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005083070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79653 # 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 2.425156 0.477632 -1.185998 2 6 0 1.599902 -0.056154 -0.270258 3 6 0 0.937296 0.755466 0.785501 4 6 0 1.154980 2.072710 0.936155 5 1 0 1.787545 -2.081431 -1.079012 6 1 0 2.907279 -0.102713 -1.959241 7 6 0 1.317776 -1.503772 -0.281727 8 6 0 0.024403 0.047252 1.701369 9 1 0 1.819020 2.646399 0.305448 10 6 0 -0.147592 -1.289682 1.652409 11 6 0 0.517761 -2.088907 0.631890 12 1 0 -0.474738 0.659881 2.453345 13 1 0 -0.792060 -1.813944 2.356964 14 1 0 0.321611 -3.159256 0.624124 15 16 0 -1.702969 0.178838 -0.574776 16 8 0 -1.105895 -0.761622 -1.441552 17 8 0 -1.925929 1.571594 -0.586958 18 1 0 2.671441 1.528518 -1.232301 19 1 0 0.675149 2.672006 1.696404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343336 0.000000 3 C 2.485503 1.487414 0.000000 4 C 2.942984 2.487056 1.343583 0.000000 5 H 2.639470 2.188845 3.499617 4.660250 0.000000 6 H 1.080346 2.136368 3.485816 4.023225 2.438018 7 C 2.443350 1.474899 2.527429 3.781662 1.090888 8 C 3.779647 2.525906 1.474366 2.442588 3.920520 9 H 2.700993 2.771867 2.140915 1.080676 4.926470 10 C 4.218884 2.876104 2.472072 3.676329 3.439809 11 C 3.678315 2.473254 2.879248 4.221100 2.130632 12 H 4.656975 3.497835 2.187391 2.637031 5.011014 13 H 5.306070 3.964039 3.473044 4.573373 4.304863 14 H 4.574757 3.473210 3.966127 5.307102 2.492256 15 S 4.183812 3.325193 3.025533 3.746670 4.188885 16 O 3.750917 3.031658 3.381708 4.335722 3.200831 17 O 4.526316 3.896325 3.278378 3.473182 5.232265 18 H 1.080352 2.141240 2.770630 2.701481 3.719745 19 H 4.023187 3.487948 2.138127 1.080449 5.615649 6 7 8 9 10 6 H 0.000000 7 C 2.702506 0.000000 8 C 4.661923 2.830399 0.000000 9 H 3.724345 4.221368 3.453233 0.000000 10 C 4.877002 2.435985 1.348840 4.601587 0.000000 11 C 4.045828 1.348000 2.439337 4.921684 1.457023 12 H 5.611640 3.921112 1.090836 3.717667 2.132912 13 H 5.936585 3.392684 2.135525 5.560676 1.089306 14 H 4.764651 2.133902 3.395657 6.004117 2.184681 15 S 4.821867 3.470153 2.860414 4.389540 3.088058 16 O 4.099722 2.787501 3.436540 4.818895 3.281736 17 O 5.295881 4.480254 3.371032 3.997028 4.045263 18 H 1.801382 3.454097 4.219879 2.083495 4.920442 19 H 5.103450 4.665093 2.704224 1.801070 4.046456 11 12 13 14 15 11 C 0.000000 12 H 3.443630 0.000000 13 H 2.183373 2.495954 0.000000 14 H 1.088201 4.308831 2.460257 0.000000 15 S 3.395637 3.302948 3.660059 4.084013 0.000000 16 O 2.949086 4.193954 3.954061 3.471807 1.411476 17 O 4.566890 3.490074 4.627548 5.375789 1.410542 18 H 4.604271 4.923104 6.004225 5.562665 4.624871 19 H 4.881009 2.438001 4.765793 5.939561 4.126692 16 17 18 19 16 O 0.000000 17 O 2.616617 0.000000 18 H 4.422306 4.642643 0.000000 19 H 4.980832 3.631838 3.724252 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): 1.2318421 0.9501253 0.8380844 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 340.2999638365 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -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) = -0.849351472010E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 0.000012507 -0.000068841 0.000025235 2 6 0.000825292 -0.000222577 0.000555360 3 6 0.000703985 -0.000192130 0.000506766 4 6 0.000141283 -0.000092983 0.000023606 5 1 0.000172679 -0.000028762 0.000153987 6 1 0.000000507 -0.000002792 -0.000000299 7 6 0.001422356 -0.000347687 0.001040544 8 6 0.000913554 -0.000237792 0.000689101 9 1 -0.000016972 -0.000004737 -0.000017344 10 6 0.000571257 -0.000177130 0.000402390 11 6 0.000867558 -0.000214020 0.000623732 12 1 0.000090890 -0.000022760 0.000067696 13 1 0.000029760 -0.000010350 0.000015739 14 1 0.000076690 -0.000018024 0.000057664 15 16 -0.002324158 0.000832791 -0.002275311 16 8 -0.002688390 0.000401485 -0.001991075 17 8 -0.000736216 0.000422380 0.000172654 18 1 -0.000060027 -0.000012092 -0.000037972 19 1 -0.000002555 -0.000003979 -0.000012472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688390 RMS 0.000744841 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004782247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10162 # 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 2.425713 0.476920 -1.185853 2 6 0 1.607608 -0.058431 -0.264604 3 6 0 0.944030 0.753370 0.790351 4 6 0 1.156619 2.071938 0.936625 5 1 0 1.808383 -2.086208 -1.063546 6 1 0 2.907739 -0.103276 -1.959259 7 6 0 1.331510 -1.507093 -0.271569 8 6 0 0.033210 0.044912 1.707942 9 1 0 1.817851 2.646276 0.303568 10 6 0 -0.141739 -1.291343 1.656622 11 6 0 0.526585 -2.091084 0.638209 12 1 0 -0.464818 0.657378 2.460759 13 1 0 -0.788262 -1.815404 2.359389 14 1 0 0.331181 -3.161623 0.631277 15 16 0 -1.711704 0.181882 -0.583131 16 8 0 -1.125720 -0.758729 -1.456426 17 8 0 -1.931415 1.574865 -0.585750 18 1 0 2.665696 1.529037 -1.236892 19 1 0 0.675081 2.671746 1.695392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343352 0.000000 3 C 2.485396 1.487376 0.000000 4 C 2.942719 2.486928 1.343582 0.000000 5 H 2.639257 2.188721 3.499606 4.660006 0.000000 6 H 1.080339 2.136400 3.485735 4.022949 2.437807 7 C 2.443257 1.474755 2.527352 3.781505 1.090876 8 C 3.779517 2.525935 1.474272 2.442501 3.920977 9 H 2.700736 2.771725 2.140938 1.080673 4.926002 10 C 4.218795 2.876004 2.471876 3.676383 3.440073 11 C 3.678116 2.472926 2.878945 4.220989 2.130493 12 H 4.656771 3.497848 2.187311 2.636858 5.011530 13 H 5.305952 3.963899 3.472941 4.573647 4.304926 14 H 4.574715 3.472992 3.965861 5.307046 2.492202 15 S 4.191484 3.343209 3.044007 3.756228 4.214979 16 O 3.769975 3.062995 3.408565 4.352980 3.244306 17 O 4.533230 3.910943 3.291914 3.478600 5.255268 18 H 1.080346 2.141249 2.770470 2.701153 3.719547 19 H 4.022878 3.487844 2.138130 1.080452 5.615535 6 7 8 9 10 6 H 0.000000 7 C 2.702499 0.000000 8 C 4.661892 2.830683 0.000000 9 H 3.724014 4.221112 3.453159 0.000000 10 C 4.877029 2.436171 1.348636 4.601695 0.000000 11 C 4.045753 1.347830 2.439309 4.921578 1.457191 12 H 5.611532 3.921396 1.090816 3.717495 2.132729 13 H 5.936542 3.392703 2.135410 5.561009 1.089272 14 H 4.764768 2.133836 3.395565 6.004104 2.184704 15 S 4.828489 3.494405 2.883142 4.395138 3.106715 16 O 4.117190 2.828766 3.464417 4.832830 3.308015 17 O 5.302839 4.499318 3.385489 3.999475 4.055407 18 H 1.801346 3.453981 4.219556 2.083285 4.920229 19 H 5.103135 4.665033 2.704147 1.801041 4.046576 11 12 13 14 15 11 C 0.000000 12 H 3.443633 0.000000 13 H 2.183411 2.495905 0.000000 14 H 1.088248 4.308757 2.460047 0.000000 15 S 3.415843 3.323566 3.674279 4.102096 0.000000 16 O 2.982076 4.217403 3.973775 3.500709 1.410946 17 O 4.580286 3.503413 4.634066 5.388397 1.410207 18 H 4.604028 4.922654 6.004028 5.562580 4.626431 19 H 4.881008 2.437793 4.766212 5.939596 4.133744 16 17 18 19 16 O 0.000000 17 O 2.617801 0.000000 18 H 4.433610 4.643222 0.000000 19 H 4.994497 3.633260 3.723791 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): 1.2296828 0.9414369 0.8320816 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 339.8146244629 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 -0.000014 -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) = -0.889320018763E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 0.000053544 -0.000079916 0.000049343 2 6 0.000732351 -0.000196888 0.000489870 3 6 0.000625121 -0.000170669 0.000444224 4 6 0.000170997 -0.000093787 0.000058889 5 1 0.000149582 -0.000024411 0.000132452 6 1 0.000005039 -0.000004755 0.000003100 7 6 0.001260878 -0.000300295 0.000918205 8 6 0.000796393 -0.000206122 0.000591602 9 1 -0.000008224 -0.000005340 -0.000010215 10 6 0.000577037 -0.000171792 0.000402778 11 6 0.000849224 -0.000204411 0.000613913 12 1 0.000074688 -0.000018825 0.000055415 13 1 0.000034609 -0.000011023 0.000020217 14 1 0.000078847 -0.000017723 0.000059366 15 16 -0.002193406 0.000750805 -0.002095056 16 8 -0.002483491 0.000395456 -0.001834326 17 8 -0.000678119 0.000377633 0.000137155 18 1 -0.000047439 -0.000012932 -0.000030102 19 1 0.000002368 -0.000005006 -0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483491 RMS 0.000686192 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40670 # 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 2.426695 0.476037 -1.185414 2 6 0 1.615083 -0.060615 -0.259176 3 6 0 0.950566 0.751361 0.795002 4 6 0 1.158697 2.071052 0.937475 5 1 0 1.827995 -2.090637 -1.048944 6 1 0 2.908756 -0.104093 -1.958839 7 6 0 1.344763 -1.510251 -0.261784 8 6 0 0.041603 0.042671 1.714120 9 1 0 1.817524 2.645944 0.302425 10 6 0 -0.135322 -1.293083 1.661197 11 6 0 0.535970 -2.093325 0.644934 12 1 0 -0.455878 0.655059 2.467333 13 1 0 -0.783495 -1.816996 2.362504 14 1 0 0.341798 -3.164138 0.639194 15 16 0 -1.720705 0.184878 -0.591523 16 8 0 -1.145649 -0.755651 -1.471372 17 8 0 -1.936938 1.578079 -0.584715 18 1 0 2.660846 1.529238 -1.240862 19 1 0 0.675630 2.671286 1.694935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343364 0.000000 3 C 2.485319 1.487340 0.000000 4 C 2.942541 2.486818 1.343577 0.000000 5 H 2.639107 2.188620 3.499568 4.659772 0.000000 6 H 1.080333 2.136430 3.485677 4.022759 2.437686 7 C 2.443156 1.474626 2.527267 3.781345 1.090863 8 C 3.779388 2.525946 1.474189 2.442418 3.921316 9 H 2.700602 2.771614 2.140956 1.080668 4.925598 10 C 4.218639 2.875888 2.471680 3.676366 3.440286 11 C 3.677857 2.472612 2.878654 4.220829 2.130389 12 H 4.656591 3.497845 2.187247 2.636732 5.011898 13 H 5.305756 3.963743 3.472821 4.573809 4.304966 14 H 4.574589 3.472777 3.965603 5.306930 2.492186 15 S 4.199811 3.361280 3.062523 3.766489 4.240339 16 O 3.789521 3.094210 3.435354 4.370675 3.286821 17 O 4.540553 3.925321 3.305262 3.484686 5.277282 18 H 1.080340 2.141252 2.770360 2.700956 3.719405 19 H 4.022656 3.487751 2.138125 1.080454 5.615401 6 7 8 9 10 6 H 0.000000 7 C 2.702470 0.000000 8 C 4.661838 2.830899 0.000000 9 H 3.723816 4.220876 3.453088 0.000000 10 C 4.876963 2.436323 1.348459 4.601718 0.000000 11 C 4.045588 1.347686 2.439269 4.921419 1.457330 12 H 5.611423 3.921601 1.090796 3.717366 2.132574 13 H 5.936392 3.392707 2.135310 5.561210 1.089240 14 H 4.764758 2.133786 3.395469 6.004018 2.184715 15 S 4.835800 3.518421 2.905502 4.401711 3.126109 16 O 4.135257 2.869613 3.492026 4.847433 3.335054 17 O 5.310241 4.517923 3.399521 4.002916 4.066142 18 H 1.801311 3.453862 4.219270 2.083256 4.919960 19 H 5.102905 4.664948 2.704067 1.801014 4.046604 11 12 13 14 15 11 C 0.000000 12 H 3.443619 0.000000 13 H 2.183436 2.495872 0.000000 14 H 1.088291 4.308671 2.459852 0.000000 15 S 3.436804 3.343271 3.689463 4.121225 0.000000 16 O 3.015952 4.240199 3.994523 3.530977 1.410468 17 O 4.594183 3.515750 4.641450 5.401779 1.409897 18 H 4.603725 4.922283 6.003750 5.562407 4.628924 19 H 4.880934 2.437638 4.766484 5.939546 4.141563 16 17 18 19 16 O 0.000000 17 O 2.618892 0.000000 18 H 4.445589 4.644624 0.000000 19 H 5.008638 3.635577 3.723474 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): 1.2276219 0.9326968 0.8260056 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 339.3299796984 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 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) = -0.925958171035E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 0.000086335 -0.000085819 0.000067961 2 6 0.000649554 -0.000174630 0.000432397 3 6 0.000556495 -0.000152344 0.000390679 4 6 0.000194019 -0.000092675 0.000085740 5 1 0.000129416 -0.000020829 0.000113326 6 1 0.000008607 -0.000005979 0.000005685 7 6 0.001116013 -0.000259470 0.000808862 8 6 0.000698282 -0.000179695 0.000511562 9 1 -0.000001269 -0.000005703 -0.000004665 10 6 0.000575243 -0.000165384 0.000400380 11 6 0.000821303 -0.000194033 0.000597213 12 1 0.000061690 -0.000015687 0.000045455 13 1 0.000038150 -0.000011453 0.000023776 14 1 0.000079128 -0.000016949 0.000059685 15 16 -0.002071251 0.000676727 -0.001933200 16 8 -0.002285661 0.000385983 -0.001683870 17 8 -0.000625894 0.000336638 0.000104618 18 1 -0.000036691 -0.000013076 -0.000023392 19 1 0.000006530 -0.000005621 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285661 RMS 0.000632382 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71180 # 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 2.428081 0.475017 -1.184697 2 6 0 1.622332 -0.062713 -0.253963 3 6 0 0.956928 0.749431 0.799478 4 6 0 1.161197 2.070067 0.938674 5 1 0 1.846403 -2.094739 -1.035214 6 1 0 2.910289 -0.105110 -1.958023 7 6 0 1.357529 -1.513252 -0.252380 8 6 0 0.049653 0.040517 1.719974 9 1 0 1.817971 2.645430 0.301936 10 6 0 -0.128380 -1.294897 1.666128 11 6 0 0.545827 -2.095617 0.652009 12 1 0 -0.447763 0.652905 2.473201 13 1 0 -0.777814 -1.818715 2.366291 14 1 0 0.353296 -3.166773 0.647766 15 16 0 -1.729977 0.187824 -0.599966 16 8 0 -1.165594 -0.752405 -1.486328 17 8 0 -1.942505 1.581228 -0.583871 18 1 0 2.656861 1.529169 -1.244226 19 1 0 0.676793 2.670654 1.695003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343373 0.000000 3 C 2.485265 1.487306 0.000000 4 C 2.942428 2.486721 1.343570 0.000000 5 H 2.639003 2.188536 3.499509 4.659544 0.000000 6 H 1.080326 2.136457 3.485637 4.022632 2.437632 7 C 2.443053 1.474512 2.527176 3.781181 1.090850 8 C 3.779262 2.525946 1.474116 2.442341 3.921567 9 H 2.700556 2.771523 2.140971 1.080662 4.925239 10 C 4.218447 2.875765 2.471488 3.676300 3.440460 11 C 3.677571 2.472316 2.878376 4.220637 2.130310 12 H 4.656430 3.497832 2.187195 2.636640 5.012157 13 H 5.305514 3.963581 3.472694 4.573891 4.304990 14 H 4.574416 3.472572 3.965355 5.306771 2.492197 15 S 4.208781 3.379418 3.081121 3.777451 4.264977 16 O 3.809468 3.125208 3.462011 4.388729 3.328286 17 O 4.548265 3.939472 3.318471 3.491428 5.298327 18 H 1.080334 2.141252 2.770286 2.700858 3.719306 19 H 4.022499 3.487665 2.138115 1.080456 5.615250 6 7 8 9 10 6 H 0.000000 7 C 2.702432 0.000000 8 C 4.661770 2.831063 0.000000 9 H 3.723713 4.220652 3.453021 0.000000 10 C 4.876840 2.436448 1.348305 4.601683 0.000000 11 C 4.045375 1.347564 2.439222 4.921222 1.457444 12 H 5.611314 3.921748 1.090776 3.717270 2.132441 13 H 5.936179 3.392703 2.135221 5.561317 1.089209 14 H 4.764674 2.133748 3.395370 6.003880 2.184718 15 S 4.843779 3.542199 2.927611 4.409217 3.146229 16 O 4.153830 2.909925 3.519365 4.862595 3.362751 17 O 5.318048 4.536068 3.413237 4.007288 4.077455 18 H 1.801278 3.453744 4.219016 2.083360 4.919662 19 H 5.102741 4.664844 2.703987 1.800988 4.046570 11 12 13 14 15 11 C 0.000000 12 H 3.443593 0.000000 13 H 2.183451 2.495850 0.000000 14 H 1.088330 4.308578 2.459674 0.000000 15 S 3.458443 3.362251 3.705603 4.141278 0.000000 16 O 3.050519 4.262400 4.016225 3.562381 1.410035 17 O 4.608512 3.527283 4.649685 5.415823 1.409611 18 H 4.603395 4.921970 6.003427 5.562186 4.632345 19 H 4.880811 2.437525 4.766648 5.939436 4.150165 16 17 18 19 16 O 0.000000 17 O 2.619898 0.000000 18 H 4.458178 4.646821 0.000000 19 H 5.023205 3.638795 3.723267 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): 1.2256494 0.9239224 0.8198671 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 338.8465608460 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -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) = -0.959564560725E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 0.000111154 -0.000087885 0.000081623 2 6 0.000576607 -0.000155324 0.000382457 3 6 0.000497674 -0.000136585 0.000345630 4 6 0.000210347 -0.000090114 0.000105157 5 1 0.000111851 -0.000017880 0.000096567 6 1 0.000011211 -0.000006648 0.000007527 7 6 0.000986546 -0.000224532 0.000711875 8 6 0.000617570 -0.000157982 0.000447170 9 1 0.000003979 -0.000005876 -0.000000509 10 6 0.000566871 -0.000157767 0.000395097 11 6 0.000785318 -0.000182712 0.000574272 12 1 0.000051599 -0.000013278 0.000037634 13 1 0.000040523 -0.000011608 0.000026443 14 1 0.000077769 -0.000015804 0.000058741 15 16 -0.001956891 0.000610045 -0.001787458 16 8 -0.002095398 0.000373480 -0.001540767 17 8 -0.000578948 0.000299134 0.000074845 18 1 -0.000027682 -0.000012740 -0.000017762 19 1 0.000009899 -0.000005924 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095398 RMS 0.000582931 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01690 # 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 2.429837 0.473887 -1.183723 2 6 0 1.629369 -0.064734 -0.248948 3 6 0 0.963152 0.747567 0.803814 4 6 0 1.164090 2.068999 0.940189 5 1 0 1.863648 -2.098535 -1.022346 6 1 0 2.912279 -0.106282 -1.956862 7 6 0 1.369809 -1.516105 -0.243356 8 6 0 0.057452 0.038436 1.725589 9 1 0 1.819099 2.644761 0.302006 10 6 0 -0.120956 -1.296778 1.671404 11 6 0 0.556055 -2.097944 0.659371 12 1 0 -0.440284 0.650888 2.478524 13 1 0 -0.771284 -1.820551 2.370722 14 1 0 0.365490 -3.169493 0.656868 15 16 0 -1.739528 0.190716 -0.608475 16 8 0 -1.185472 -0.749006 -1.501241 17 8 0 -1.948127 1.584308 -0.583233 18 1 0 2.653690 1.528872 -1.247011 19 1 0 0.678547 2.669876 1.695557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343379 0.000000 3 C 2.485231 1.487274 0.000000 4 C 2.942364 2.486634 1.343562 0.000000 5 H 2.638933 2.188465 3.499435 4.659320 0.000000 6 H 1.080320 2.136482 3.485612 4.022552 2.437626 7 C 2.442953 1.474409 2.527082 3.781015 1.090838 8 C 3.779144 2.525938 1.474052 2.442271 3.921751 9 H 2.700571 2.771445 2.140982 1.080655 4.924911 10 C 4.218240 2.875642 2.471304 3.676204 3.440603 11 C 3.677278 2.472042 2.878111 4.220424 2.130251 12 H 4.656284 3.497811 2.187152 2.636575 5.012336 13 H 5.305253 3.963420 3.472563 4.573915 4.305003 14 H 4.574224 3.472380 3.965117 5.306584 2.492225 15 S 4.218377 3.397643 3.099858 3.789103 4.288919 16 O 3.829719 3.155914 3.488494 4.407060 3.368635 17 O 4.556336 3.953424 3.331603 3.498805 5.318438 18 H 1.080328 2.141248 2.770242 2.700831 3.719237 19 H 4.022392 3.487585 2.138102 1.080456 5.615087 6 7 8 9 10 6 H 0.000000 7 C 2.702391 0.000000 8 C 4.661698 2.831187 0.000000 9 H 3.723677 4.220437 3.452958 0.000000 10 C 4.876690 2.436552 1.348169 4.601607 0.000000 11 C 4.045144 1.347460 2.439169 4.921000 1.457539 12 H 5.611207 3.921852 1.090757 3.717200 2.132326 13 H 5.935936 3.392693 2.135142 5.561356 1.089179 14 H 4.764555 2.133718 3.395270 6.003704 2.184714 15 S 4.852387 3.565743 2.949607 4.417594 3.167058 16 O 4.172799 2.949607 3.546457 4.878196 3.391006 17 O 5.326209 4.553765 3.426766 4.012505 4.089327 18 H 1.801246 3.453630 4.218792 2.083555 4.919360 19 H 5.102625 4.664725 2.703912 1.800965 4.046496 11 12 13 14 15 11 C 0.000000 12 H 3.443557 0.000000 13 H 2.183460 2.495835 0.000000 14 H 1.088365 4.308481 2.459511 0.000000 15 S 3.480675 3.380733 3.722675 4.162114 0.000000 16 O 3.085579 4.284103 4.038794 3.594673 1.409640 17 O 4.623199 3.538250 4.658742 5.430405 1.409344 18 H 4.603060 4.921701 6.003089 5.561947 4.636674 19 H 4.880655 2.437444 4.766738 5.939285 4.159553 16 17 18 19 16 O 0.000000 17 O 2.620827 0.000000 18 H 4.471300 4.649774 0.000000 19 H 5.038138 3.642905 3.723142 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): 1.2237549 0.9151288 0.8136768 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 338.3647761402 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -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) = -0.990403119545E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 0.000128671 -0.000087219 0.000091024 2 6 0.000512878 -0.000138527 0.000339403 3 6 0.000447869 -0.000122924 0.000308314 4 6 0.000220411 -0.000086474 0.000118220 5 1 0.000096580 -0.000015446 0.000082044 6 1 0.000012910 -0.000006912 0.000008714 7 6 0.000871151 -0.000194747 0.000626335 8 6 0.000552331 -0.000140277 0.000396465 9 1 0.000007685 -0.000005891 0.000002446 10 6 0.000553084 -0.000149072 0.000387167 11 6 0.000743064 -0.000170539 0.000546125 12 1 0.000044050 -0.000011473 0.000031738 13 1 0.000041890 -0.000011502 0.000028298 14 1 0.000075037 -0.000014420 0.000056723 15 16 -0.001849592 0.000550115 -0.001655761 16 8 -0.001913579 0.000358502 -0.001406128 17 8 -0.000536679 0.000264908 0.000047679 18 1 -0.000020257 -0.000012107 -0.000013098 19 1 0.000012496 -0.000005996 0.000004292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913579 RMS 0.000537454 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32200 # 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 2.431927 0.472672 -1.182517 2 6 0 1.636214 -0.066685 -0.244105 3 6 0 0.969281 0.745758 0.808052 4 6 0 1.167342 2.067865 0.941984 5 1 0 1.879777 -2.102051 -1.010313 6 1 0 2.914656 -0.107568 -1.955414 7 6 0 1.381610 -1.518820 -0.234703 8 6 0 0.065099 0.036412 1.731058 9 1 0 1.820800 2.643969 0.302534 10 6 0 -0.113092 -1.298714 1.677008 11 6 0 0.566554 -2.100289 0.666954 12 1 0 -0.433236 0.648977 2.483476 13 1 0 -0.763975 -1.822490 2.375764 14 1 0 0.378189 -3.172262 0.666368 15 16 0 -1.749362 0.193551 -0.617067 16 8 0 -1.205206 -0.745469 -1.516068 17 8 0 -1.953815 1.587313 -0.582817 18 1 0 2.651277 1.528385 -1.249252 19 1 0 0.680859 2.668979 1.696557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343384 0.000000 3 C 2.485211 1.487245 0.000000 4 C 2.942332 2.486554 1.343552 0.000000 5 H 2.638886 2.188404 3.499352 4.659101 0.000000 6 H 1.080313 2.136507 3.485597 4.022503 2.437652 7 C 2.442859 1.474316 2.526987 3.780848 1.090826 8 C 3.779037 2.525926 1.473994 2.442208 3.921887 9 H 2.700626 2.771377 2.140990 1.080648 4.924606 10 C 4.218035 2.875526 2.471130 3.676089 3.440723 11 C 3.676995 2.471791 2.877860 4.220201 2.130208 12 H 4.656152 3.497785 2.187114 2.636530 5.012459 13 H 5.304991 3.963266 3.472434 4.573901 4.305009 14 H 4.574031 3.472204 3.964889 5.306379 2.492264 15 S 4.228573 3.415985 3.118801 3.801428 4.312202 16 O 3.850177 3.186269 3.514781 4.425590 3.407818 17 O 4.564734 3.967209 3.344731 3.506789 5.337658 18 H 1.080323 2.141242 2.770219 2.700854 3.719189 19 H 4.022322 3.487510 2.138085 1.080456 5.614915 6 7 8 9 10 6 H 0.000000 7 C 2.702352 0.000000 8 C 4.661629 2.831283 0.000000 9 H 3.723682 4.220228 3.452901 0.000000 10 C 4.876533 2.436641 1.348049 4.601508 0.000000 11 C 4.044914 1.347371 2.439112 4.920764 1.457618 12 H 5.611104 3.921926 1.090737 3.717147 2.132225 13 H 5.935687 3.392681 2.135071 5.561349 1.089151 14 H 4.764425 2.133694 3.395170 6.003503 2.184704 15 S 4.861575 3.589067 2.971641 4.426768 3.188576 16 O 4.192040 2.988576 3.573351 4.894110 3.419727 17 O 5.334665 4.571029 3.440251 4.018468 4.101735 18 H 1.801216 3.453523 4.218595 2.083808 4.919067 19 H 5.102544 4.664598 2.703841 1.800942 4.046397 11 12 13 14 15 11 C 0.000000 12 H 3.443515 0.000000 13 H 2.183463 2.495824 0.000000 14 H 1.088397 4.308383 2.459362 0.000000 15 S 3.503409 3.398965 3.740648 4.183584 0.000000 16 O 3.120938 4.305434 4.062144 3.627601 1.409279 17 O 4.638167 3.548914 4.668585 5.445389 1.409095 18 H 4.602737 4.921467 6.002753 5.561709 4.641882 19 H 4.880478 2.437387 4.766777 5.939107 4.169721 16 17 18 19 16 O 0.000000 17 O 2.621687 0.000000 18 H 4.484870 4.653437 0.000000 19 H 5.053380 3.647884 3.723075 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): 1.2219279 0.9063283 0.8074445 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 337.8849019519 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -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) = -0.101871029150E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 0.000139820 -0.000084695 0.000096899 2 6 0.000457484 -0.000123819 0.000302505 3 6 0.000406062 -0.000110979 0.000277825 4 6 0.000224943 -0.000082049 0.000126037 5 1 0.000083293 -0.000013431 0.000069545 6 1 0.000013818 -0.000006902 0.000009355 7 6 0.000768475 -0.000169396 0.000551168 8 6 0.000500461 -0.000125816 0.000357392 9 1 0.000010060 -0.000005780 0.000004395 10 6 0.000535162 -0.000139621 0.000377055 11 6 0.000696342 -0.000157750 0.000514082 12 1 0.000038635 -0.000010134 0.000027528 13 1 0.000042438 -0.000011174 0.000029451 14 1 0.000071231 -0.000012931 0.000053858 15 16 -0.001748618 0.000496326 -0.001536377 16 8 -0.001741256 0.000341677 -0.001280872 17 8 -0.000498526 0.000233671 0.000023012 18 1 -0.000014222 -0.000011295 -0.000009271 19 1 0.000014399 -0.000005904 0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748618 RMS 0.000495646 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62711 # 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 2.434309 0.471393 -1.181102 2 6 0 1.642891 -0.068574 -0.239409 3 6 0 0.975363 0.743994 0.812235 4 6 0 1.170913 2.066679 0.944024 5 1 0 1.894838 -2.105309 -0.999088 6 1 0 2.917339 -0.108936 -1.953735 7 6 0 1.392939 -1.521405 -0.226410 8 6 0 0.072697 0.034431 1.736475 9 1 0 1.822958 2.643085 0.303416 10 6 0 -0.104827 -1.300696 1.682929 11 6 0 0.577225 -2.102633 0.674691 12 1 0 -0.426403 0.647137 2.488241 13 1 0 -0.755953 -1.824515 2.381383 14 1 0 0.391206 -3.175044 0.676130 15 16 0 -1.759487 0.196325 -0.625756 16 8 0 -1.224728 -0.741810 -1.530778 17 8 0 -1.959579 1.590238 -0.582641 18 1 0 2.649561 1.527740 -1.250983 19 1 0 0.683688 2.667985 1.697962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343389 0.000000 3 C 2.485202 1.487217 0.000000 4 C 2.942324 2.486480 1.343542 0.000000 5 H 2.638854 2.188351 3.499264 4.658888 0.000000 6 H 1.080305 2.136530 3.485592 4.022476 2.437697 7 C 2.442771 1.474233 2.526892 3.780682 1.090815 8 C 3.778943 2.525913 1.473942 2.442149 3.921988 9 H 2.700703 2.771313 2.140996 1.080640 4.924321 10 C 4.217842 2.875418 2.470966 3.675964 3.440825 11 C 3.676730 2.471563 2.877624 4.219973 2.130175 12 H 4.656033 3.497755 2.187081 2.636499 5.012542 13 H 5.304740 3.963122 3.472307 4.573862 4.305011 14 H 4.573848 3.472043 3.964672 5.306164 2.492307 15 S 4.239340 3.434474 3.138019 3.814404 4.334857 16 O 3.870747 3.216228 3.540865 4.444250 3.445797 17 O 4.573426 3.980861 3.357930 3.515350 5.356027 18 H 1.080318 2.141234 2.770211 2.700909 3.719154 19 H 4.022277 3.487439 2.138067 1.080454 5.614740 6 7 8 9 10 6 H 0.000000 7 C 2.702317 0.000000 8 C 4.661566 2.831357 0.000000 9 H 3.723711 4.220025 3.452847 0.000000 10 C 4.876383 2.436718 1.347942 4.601394 0.000000 11 C 4.044699 1.347294 2.439053 4.920523 1.457684 12 H 5.611008 3.921978 1.090716 3.717108 2.132133 13 H 5.935448 3.392669 2.135006 5.561311 1.089123 14 H 4.764300 2.133675 3.395072 6.003288 2.184691 15 S 4.871285 3.612183 2.993867 4.436655 3.210763 16 O 4.211430 3.026768 3.600112 4.910211 3.448833 17 O 5.343353 4.587875 3.453836 4.025068 4.114659 18 H 1.801186 3.453423 4.218425 2.084089 4.918795 19 H 5.102488 4.664465 2.703775 1.800921 4.046284 11 12 13 14 15 11 C 0.000000 12 H 3.443468 0.000000 13 H 2.183463 2.495814 0.000000 14 H 1.088425 4.308283 2.459226 0.000000 15 S 3.526556 3.417210 3.759490 4.205534 0.000000 16 O 3.156417 4.326548 4.086198 3.660918 1.408947 17 O 4.653338 3.559549 4.679177 5.460642 1.408861 18 H 4.602435 4.921261 6.002435 5.561484 4.647933 19 H 4.880289 2.437349 4.766780 5.938912 4.180655 16 17 18 19 16 O 0.000000 17 O 2.622483 0.000000 18 H 4.498806 4.657763 0.000000 19 H 5.068877 3.653704 3.723049 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): 1.2201578 0.8975314 0.8011796 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 337.4071069381 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -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) = -0.104470171377E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 0.000145693 -0.000080983 0.000100007 2 6 0.000409399 -0.000110864 0.000270992 3 6 0.000371106 -0.000100445 0.000253144 4 6 0.000224872 -0.000077083 0.000129684 5 1 0.000071713 -0.000011756 0.000058831 6 1 0.000014075 -0.000006708 0.000009562 7 6 0.000677129 -0.000147761 0.000485191 8 6 0.000459791 -0.000113870 0.000327935 9 1 0.000011338 -0.000005563 0.000005533 10 6 0.000514404 -0.000129799 0.000365396 11 6 0.000646904 -0.000144674 0.000479532 12 1 0.000034945 -0.000009123 0.000024741 13 1 0.000042349 -0.000010676 0.000030043 14 1 0.000066642 -0.000011454 0.000050379 15 16 -0.001653281 0.000448020 -0.001427883 16 8 -0.001579423 0.000323601 -0.001165674 17 8 -0.000463981 0.000205224 0.000000797 18 1 -0.000009374 -0.000010393 -0.000006150 19 1 0.000015698 -0.000005693 0.000007938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653281 RMS 0.000457269 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003362159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93223 # 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 2.436943 0.470065 -1.179500 2 6 0 1.649419 -0.070407 -0.234831 3 6 0 0.981442 0.742266 0.816410 4 6 0 1.174764 2.065459 0.946275 5 1 0 1.908865 -2.108332 -0.988640 6 1 0 2.920249 -0.110357 -1.951879 7 6 0 1.403799 -1.523867 -0.218469 8 6 0 0.080348 0.032479 1.741935 9 1 0 1.825455 2.642142 0.304555 10 6 0 -0.096196 -1.302711 1.689155 11 6 0 0.587972 -2.104959 0.682520 12 1 0 -0.419572 0.645338 2.493001 13 1 0 -0.747277 -1.826609 2.387551 14 1 0 0.404359 -3.177806 0.686025 15 16 0 -1.769904 0.199036 -0.634558 16 8 0 -1.243978 -0.738042 -1.545355 17 8 0 -1.965428 1.593077 -0.582719 18 1 0 2.648485 1.526964 -1.252239 19 1 0 0.686991 2.666919 1.699734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343392 0.000000 3 C 2.485203 1.487192 0.000000 4 C 2.942329 2.486410 1.343532 0.000000 5 H 2.638830 2.188304 3.499175 4.658683 0.000000 6 H 1.080298 2.136553 3.485593 4.022461 2.437751 7 C 2.442690 1.474158 2.526800 3.780522 1.090804 8 C 3.778863 2.525901 1.473895 2.442096 3.922063 9 H 2.700788 2.771254 2.141000 1.080632 4.924054 10 C 4.217666 2.875321 2.470814 3.675838 3.440912 11 C 3.676488 2.471357 2.877402 4.219749 2.130151 12 H 4.655927 3.497725 2.187051 2.636477 5.012597 13 H 5.304509 3.962989 3.472186 4.573807 4.305011 14 H 4.573679 3.471898 3.964466 5.305948 2.492351 15 S 4.250644 3.453136 3.157580 3.828006 4.356909 16 O 3.891343 3.245760 3.566755 4.462976 3.482534 17 O 4.582377 3.994412 3.371273 3.524453 5.373578 18 H 1.080313 2.141225 2.770215 2.700981 3.719125 19 H 4.022249 3.487372 2.138048 1.080451 5.614565 6 7 8 9 10 6 H 0.000000 7 C 2.702285 0.000000 8 C 4.661513 2.831416 0.000000 9 H 3.723750 4.219831 3.452796 0.000000 10 C 4.876246 2.436785 1.347845 4.601274 0.000000 11 C 4.044504 1.347227 2.438993 4.920283 1.457739 12 H 5.610921 3.922014 1.090695 3.717077 2.132049 13 H 5.935227 3.392656 2.134945 5.561255 1.089097 14 H 4.764188 2.133659 3.394975 6.003067 2.184675 15 S 4.881454 3.635094 3.016437 4.447167 3.233602 16 O 4.230843 3.064126 3.626820 4.926381 3.478262 17 O 5.352207 4.604314 3.467663 4.032193 4.128078 18 H 1.801158 3.453331 4.218281 2.084372 4.918550 19 H 5.102448 4.664332 2.703714 1.800899 4.046165 11 12 13 14 15 11 C 0.000000 12 H 3.443417 0.000000 13 H 2.183460 2.495803 0.000000 14 H 1.088451 4.308184 2.459102 0.000000 15 S 3.550023 3.435724 3.779172 4.227815 0.000000 16 O 3.191854 4.347609 4.110893 3.694390 1.408640 17 O 4.668635 3.570425 4.690485 5.476032 1.408640 18 H 4.602159 4.921083 6.002143 5.561279 4.654791 19 H 4.880097 2.437323 4.766761 5.938711 4.192337 16 17 18 19 16 O 0.000000 17 O 2.623219 0.000000 18 H 4.513030 4.662705 0.000000 19 H 5.084585 3.660335 3.723050 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): 1.2184338 0.8887474 0.7948912 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 336.9314941430 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -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) = -0.106857745157E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 0.000147412 -0.000076566 0.000101046 2 6 0.000367556 -0.000099379 0.000244084 3 6 0.000341835 -0.000091077 0.000233280 4 6 0.000221168 -0.000071766 0.000130143 5 1 0.000061581 -0.000010354 0.000049650 6 1 0.000013824 -0.000006408 0.000009446 7 6 0.000595748 -0.000129207 0.000427224 8 6 0.000428248 -0.000103807 0.000306185 9 1 0.000011747 -0.000005275 0.000006048 10 6 0.000491998 -0.000119966 0.000352864 11 6 0.000596356 -0.000131643 0.000443811 12 1 0.000032590 -0.000008329 0.000023105 13 1 0.000041807 -0.000010067 0.000030213 14 1 0.000061553 -0.000010078 0.000046519 15 16 -0.001562910 0.000404576 -0.001329134 16 8 -0.001428904 0.000304841 -0.001060863 17 8 -0.000432613 0.000179364 -0.000019000 18 1 -0.000005503 -0.000009458 -0.000003612 19 1 0.000016507 -0.000005402 0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562910 RMS 0.000422120 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231530 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23734 # 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 2.439790 0.468703 -1.177729 2 6 0 1.655816 -0.072190 -0.230347 3 6 0 0.987561 0.740570 0.820617 4 6 0 1.178853 2.064221 0.948708 5 1 0 1.921880 -2.111135 -0.978948 6 1 0 2.923308 -0.111810 -1.949895 7 6 0 1.414185 -1.526212 -0.210870 8 6 0 0.088150 0.030544 1.747529 9 1 0 1.828177 2.641168 0.305855 10 6 0 -0.087227 -1.304747 1.695679 11 6 0 0.598707 -2.107250 0.690382 12 1 0 -0.412542 0.643551 2.497927 13 1 0 -0.737992 -1.828754 2.394246 14 1 0 0.417480 -3.180516 0.695935 15 16 0 -1.780608 0.201680 -0.643484 16 8 0 -1.262906 -0.734181 -1.559790 17 8 0 -1.971369 1.595825 -0.583063 18 1 0 2.648000 1.526078 -1.253045 19 1 0 0.690728 2.665800 1.701837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343396 0.000000 3 C 2.485210 1.487168 0.000000 4 C 2.942341 2.486345 1.343522 0.000000 5 H 2.638808 2.188262 3.499087 4.658491 0.000000 6 H 1.080289 2.136575 3.485600 4.022453 2.437806 7 C 2.442614 1.474091 2.526712 3.780371 1.090795 8 C 3.778799 2.525891 1.473852 2.442045 3.922121 9 H 2.700869 2.771196 2.141001 1.080625 4.923807 10 C 4.217513 2.875234 2.470673 3.675713 3.440989 11 C 3.676270 2.471172 2.877194 4.219534 2.130133 12 H 4.655837 3.497695 2.187023 2.636460 5.012632 13 H 5.304302 3.962869 3.472070 4.573744 4.305009 14 H 4.573528 3.471767 3.964272 5.305737 2.492394 15 S 4.262450 3.471988 3.177539 3.842205 4.378363 16 O 3.911887 3.274842 3.592468 4.481718 3.517988 17 O 4.591553 4.007887 3.384825 3.534064 5.390330 18 H 1.080309 2.141215 2.770227 2.701057 3.719099 19 H 4.022232 3.487308 2.138029 1.080447 5.614396 6 7 8 9 10 6 H 0.000000 7 C 2.702257 0.000000 8 C 4.661473 2.831463 0.000000 9 H 3.723789 4.219650 3.452748 0.000000 10 C 4.876129 2.436845 1.347757 4.601155 0.000000 11 C 4.044331 1.347170 2.438932 4.920053 1.457786 12 H 5.610846 3.922038 1.090673 3.717052 2.131970 13 H 5.935030 3.392644 2.134888 5.561187 1.089071 14 H 4.764090 2.133645 3.394881 6.002852 2.184657 15 S 4.892015 3.657795 3.039488 4.458215 3.257075 16 O 4.250166 3.100599 3.653562 4.942510 3.507969 17 O 5.361167 4.620348 3.481865 4.039736 4.141976 18 H 1.801131 3.453245 4.218163 2.084635 4.918334 19 H 5.102418 4.664204 2.703657 1.800878 4.046046 11 12 13 14 15 11 C 0.000000 12 H 3.443363 0.000000 13 H 2.183456 2.495789 0.000000 14 H 1.088473 4.308085 2.458991 0.000000 15 S 3.573723 3.454752 3.799673 4.250280 0.000000 16 O 3.227104 4.368790 4.136185 3.727807 1.408357 17 O 4.683985 3.581796 4.702481 5.491435 1.408432 18 H 4.601911 4.920931 6.001881 5.561095 4.662420 19 H 4.879909 2.437305 4.766727 5.938511 4.204749 16 17 18 19 16 O 0.000000 17 O 2.623898 0.000000 18 H 4.527477 4.668223 0.000000 19 H 5.100467 3.667748 3.723064 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): 1.2167450 0.8799856 0.7885888 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 336.4581480029 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -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) = -0.109052538984E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 0.000146026 -0.000071801 0.000100618 2 6 0.000330936 -0.000089115 0.000221049 3 6 0.000317145 -0.000082676 0.000217283 4 6 0.000214761 -0.000066275 0.000128291 5 1 0.000052669 -0.000009170 0.000041764 6 1 0.000013205 -0.000006044 0.000009101 7 6 0.000523040 -0.000113206 0.000376173 8 6 0.000403904 -0.000095119 0.000290427 9 1 0.000011498 -0.000004942 0.000006105 10 6 0.000468988 -0.000110429 0.000340056 11 6 0.000546070 -0.000118939 0.000408103 12 1 0.000031231 -0.000007669 0.000022351 13 1 0.000040975 -0.000009395 0.000030085 14 1 0.000056214 -0.000008857 0.000042484 15 16 -0.001476875 0.000365449 -0.001239226 16 8 -0.001290261 0.000285876 -0.000966427 17 8 -0.000404059 0.000155891 -0.000036380 18 1 -0.000002408 -0.000008520 -0.000001534 19 1 0.000016939 -0.000005059 0.000009676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476875 RMS 0.000390011 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54245 # 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 2.442816 0.467319 -1.175803 2 6 0 1.662093 -0.073924 -0.225935 3 6 0 0.993753 0.738901 0.824895 4 6 0 1.183143 2.062977 0.951295 5 1 0 1.933886 -2.113732 -0.970002 6 1 0 2.926445 -0.113277 -1.947825 7 6 0 1.424087 -1.528442 -0.203612 8 6 0 0.096190 0.028619 1.753338 9 1 0 1.831020 2.640190 0.307235 10 6 0 -0.077942 -1.306793 1.702499 11 6 0 0.609349 -2.109490 0.698227 12 1 0 -0.405134 0.641754 2.503177 13 1 0 -0.728133 -1.830936 2.401460 14 1 0 0.430417 -3.183149 0.705754 15 16 0 -1.791589 0.204250 -0.652544 16 8 0 -1.281471 -0.730239 -1.574085 17 8 0 -1.977407 1.598472 -0.583682 18 1 0 2.648064 1.525102 -1.253422 19 1 0 0.694861 2.664647 1.704242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343399 0.000000 3 C 2.485223 1.487147 0.000000 4 C 2.942354 2.486285 1.343512 0.000000 5 H 2.638785 2.188224 3.499003 4.658315 0.000000 6 H 1.080281 2.136596 3.485611 4.022447 2.437854 7 C 2.442544 1.474030 2.526630 3.780232 1.090785 8 C 3.778753 2.525884 1.473813 2.441998 3.922165 9 H 2.700938 2.771141 2.141002 1.080617 4.923586 10 C 4.217382 2.875160 2.470542 3.675594 3.441056 11 C 3.676076 2.471006 2.877002 4.219333 2.130118 12 H 4.655764 3.497667 2.186996 2.636444 5.012653 13 H 5.304121 3.962761 3.471960 4.573676 4.305006 14 H 4.573393 3.471649 3.964091 5.305538 2.492435 15 S 4.274715 3.491031 3.197938 3.856967 4.399203 16 O 3.932313 3.303456 3.618028 4.500436 3.552110 17 O 4.600922 4.021299 3.398639 3.544149 5.406285 18 H 1.080304 2.141204 2.770245 2.701126 3.719071 19 H 4.022220 3.487247 2.138010 1.080442 5.614238 6 7 8 9 10 6 H 0.000000 7 C 2.702230 0.000000 8 C 4.661447 2.831502 0.000000 9 H 3.723820 4.219485 3.452702 0.000000 10 C 4.876032 2.436900 1.347676 4.601040 0.000000 11 C 4.044180 1.347119 2.438873 4.919839 1.457825 12 H 5.610785 3.922054 1.090651 3.717028 2.131894 13 H 5.934861 3.392633 2.134834 5.561116 1.089046 14 H 4.764006 2.133632 3.394789 6.002649 2.184638 15 S 4.902900 3.680263 3.063139 4.469707 3.281168 16 O 4.269296 3.136139 3.680429 4.958504 3.537923 17 O 5.370171 4.635969 3.496556 4.047595 4.156339 18 H 1.801105 3.453165 4.218072 2.084858 4.918151 19 H 5.102394 4.664083 2.703601 1.800856 4.045931 11 12 13 14 15 11 C 0.000000 12 H 3.443307 0.000000 13 H 2.183450 2.495770 0.000000 14 H 1.088493 4.307988 2.458890 0.000000 15 S 3.597566 3.474513 3.820976 4.272793 0.000000 16 O 3.262045 4.390262 4.162051 3.760983 1.408094 17 O 4.699317 3.593891 4.715145 5.506738 1.408235 18 H 4.601690 4.920809 6.001655 5.560932 4.670784 19 H 4.879730 2.437290 4.766685 5.938319 4.217870 16 17 18 19 16 O 0.000000 17 O 2.624523 0.000000 18 H 4.542096 4.674282 0.000000 19 H 5.116500 3.675914 3.723082 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): 1.2150808 0.8712557 0.7822823 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 335.9871774653 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 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) = -0.111072281924E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 0.000142464 -0.000066918 0.000099227 2 6 0.000298624 -0.000079884 0.000201217 3 6 0.000296031 -0.000075084 0.000204301 4 6 0.000206495 -0.000060766 0.000124861 5 1 0.000044775 -0.000008157 0.000034969 6 1 0.000012341 -0.000005653 0.000008620 7 6 0.000457876 -0.000099319 0.000331076 8 6 0.000385042 -0.000087426 0.000279116 9 1 0.000010774 -0.000004598 0.000005862 10 6 0.000446231 -0.000101403 0.000327499 11 6 0.000497142 -0.000106777 0.000373356 12 1 0.000030597 -0.000007094 0.000022231 13 1 0.000039991 -0.000008700 0.000029763 14 1 0.000050824 -0.000007804 0.000038438 15 16 -0.001394576 0.000330139 -0.001157311 16 8 -0.001163772 0.000267136 -0.000882082 17 8 -0.000378019 0.000134601 -0.000051402 18 1 0.000000074 -0.000007606 0.000000173 19 1 0.000017087 -0.000004687 0.000010086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394576 RMS 0.000360753 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84756 # 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 2.445988 0.465922 -1.173734 2 6 0 1.668251 -0.075611 -0.221579 3 6 0 1.000045 0.737257 0.829275 4 6 0 1.187598 2.061744 0.954013 5 1 0 1.944867 -2.116132 -0.961802 6 1 0 2.929599 -0.114744 -1.945702 7 6 0 1.433484 -1.530558 -0.196698 8 6 0 0.104540 0.026697 1.759434 9 1 0 1.833887 2.639234 0.308621 10 6 0 -0.068354 -1.308839 1.709619 11 6 0 0.619825 -2.111667 0.706011 12 1 0 -0.397189 0.639928 2.508891 13 1 0 -0.717719 -1.833141 2.409191 14 1 0 0.443037 -3.185684 0.715390 15 16 0 -1.802828 0.206741 -0.661743 16 8 0 -1.299643 -0.726232 -1.588248 17 8 0 -1.983544 1.601011 -0.584582 18 1 0 2.648647 1.524050 -1.253380 19 1 0 0.699358 2.663477 1.706927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343403 0.000000 3 C 2.485240 1.487128 0.000000 4 C 2.942362 2.486228 1.343503 0.000000 5 H 2.638757 2.188189 3.498925 4.658159 0.000000 6 H 1.080272 2.136616 3.485625 4.022438 2.437890 7 C 2.442477 1.473976 2.526554 3.780109 1.090777 8 C 3.778726 2.525880 1.473778 2.441953 3.922199 9 H 2.700986 2.771088 2.141002 1.080609 4.923392 10 C 4.217276 2.875096 2.470424 3.675484 3.441115 11 C 3.675905 2.470859 2.876826 4.219150 2.130107 12 H 4.655712 3.497643 2.186971 2.636428 5.012664 13 H 5.303969 3.962665 3.471858 4.573609 4.305003 14 H 4.573274 3.471544 3.963925 5.305357 2.492471 15 S 4.287394 3.510250 3.218801 3.872254 4.419388 16 O 3.952570 3.331590 3.643459 4.519101 3.584844 17 O 4.610453 4.034655 3.412751 3.554672 5.421426 18 H 1.080300 2.141192 2.770268 2.701178 3.719038 19 H 4.022209 3.487190 2.137991 1.080436 5.614096 6 7 8 9 10 6 H 0.000000 7 C 2.702203 0.000000 8 C 4.661437 2.831535 0.000000 9 H 3.723835 4.219340 3.452658 0.000000 10 C 4.875957 2.436949 1.347602 4.600935 0.000000 11 C 4.044049 1.347075 2.438815 4.919647 1.457859 12 H 5.610743 3.922064 1.090628 3.717003 2.131821 13 H 5.934721 3.392623 2.134781 5.561046 1.089022 14 H 4.763935 2.133620 3.394702 6.002466 2.184619 15 S 4.914037 3.702457 3.087486 4.481554 3.305865 16 O 4.288144 3.170700 3.707508 4.974283 3.568113 17 O 5.379167 4.651157 3.511833 4.055675 4.171156 18 H 1.801080 3.453089 4.218009 2.085022 4.918000 19 H 5.102370 4.663974 2.703548 1.800835 4.045823 11 12 13 14 15 11 C 0.000000 12 H 3.443250 0.000000 13 H 2.183443 2.495747 0.000000 14 H 1.088511 4.307892 2.458799 0.000000 15 S 3.621465 3.495196 3.843074 4.295225 0.000000 16 O 3.296576 4.412184 4.188485 3.793757 1.407851 17 O 4.714566 3.606907 4.728466 5.521836 1.408049 18 H 4.601496 4.920719 6.001465 5.560789 4.679847 19 H 4.879565 2.437275 4.766640 5.938142 4.231676 16 17 18 19 16 O 0.000000 17 O 2.625096 0.000000 18 H 4.556853 4.680856 0.000000 19 H 5.132671 3.684808 3.723096 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): 1.2134312 0.8625685 0.7759826 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 335.5187463835 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 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) = -0.112933654760E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 0.000137491 -0.000062082 0.000097251 2 6 0.000269846 -0.000071552 0.000184019 3 6 0.000277644 -0.000068180 0.000193615 4 6 0.000197042 -0.000055361 0.000120433 5 1 0.000037730 -0.000007269 0.000029100 6 1 0.000011333 -0.000005250 0.000008075 7 6 0.000399257 -0.000087192 0.000291097 8 6 0.000370236 -0.000080475 0.000270991 9 1 0.000009720 -0.000004273 0.000005443 10 6 0.000424311 -0.000093002 0.000315504 11 6 0.000450409 -0.000095294 0.000340292 12 1 0.000030459 -0.000006581 0.000022508 13 1 0.000038966 -0.000008009 0.000029322 14 1 0.000045552 -0.000006919 0.000034521 15 16 -0.001315477 0.000298183 -0.001082631 16 8 -0.001049398 0.000248953 -0.000807280 17 8 -0.000354240 0.000115340 -0.000064141 18 1 0.000002082 -0.000006730 0.000001592 19 1 0.000017037 -0.000004306 0.000010288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315477 RMS 0.000334140 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15267 # 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 2.449281 0.464522 -1.171528 2 6 0 1.674288 -0.077249 -0.217268 3 6 0 1.006454 0.735641 0.833782 4 6 0 1.192187 2.060532 0.956843 5 1 0 1.954795 -2.118339 -0.954357 6 1 0 2.932715 -0.116199 -1.943552 7 6 0 1.442348 -1.532559 -0.190134 8 6 0 0.113262 0.024776 1.765878 9 1 0 1.836697 2.638319 0.309952 10 6 0 -0.058475 -1.310877 1.717045 11 6 0 0.630071 -2.113767 0.713697 12 1 0 -0.388577 0.638063 2.515182 13 1 0 -0.706759 -1.835358 2.417448 14 1 0 0.455227 -3.188103 0.724771 15 16 0 -1.814294 0.209148 -0.671084 16 8 0 -1.317402 -0.722174 -1.602295 17 8 0 -1.989780 1.603433 -0.585764 18 1 0 2.649729 1.522933 -1.252925 19 1 0 0.704189 2.662305 1.709873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343407 0.000000 3 C 2.485261 1.487110 0.000000 4 C 2.942362 2.486175 1.343494 0.000000 5 H 2.638722 2.188157 3.498856 4.658027 0.000000 6 H 1.080263 2.136636 3.485642 4.022424 2.437909 7 C 2.442413 1.473927 2.526487 3.780005 1.090769 8 C 3.778718 2.525882 1.473745 2.441908 3.922227 9 H 2.701006 2.771037 2.141001 1.080602 4.923233 10 C 4.217195 2.875043 2.470316 3.675385 3.441169 11 C 3.675755 2.470727 2.876667 4.218989 2.130099 12 H 4.655683 3.497623 2.186947 2.636408 5.012669 13 H 5.303846 3.962583 3.471762 4.573545 4.305000 14 H 4.573169 3.471449 3.963774 5.305199 2.492503 15 S 4.300434 3.529615 3.240129 3.888020 4.438859 16 O 3.972620 3.359232 3.668788 4.537695 3.616127 17 O 4.620119 4.047947 3.427184 3.565598 5.435726 18 H 1.080296 2.141181 2.770294 2.701207 3.718997 19 H 4.022196 3.487136 2.137974 1.080428 5.613973 6 7 8 9 10 6 H 0.000000 7 C 2.702175 0.000000 8 C 4.661445 2.831562 0.000000 9 H 3.723830 4.219221 3.452616 0.000000 10 C 4.875905 2.436995 1.347534 4.600841 0.000000 11 C 4.043937 1.347036 2.438759 4.919480 1.457887 12 H 5.610722 3.922068 1.090605 3.716976 2.131750 13 H 5.934611 3.392614 2.134731 5.560980 1.088998 14 H 4.763874 2.133608 3.394619 6.002311 2.184600 15 S 4.925355 3.724322 3.112595 4.493667 3.331146 16 O 4.306641 3.204239 3.734880 4.989784 3.598540 17 O 5.388106 4.665884 3.527770 4.063893 4.186415 18 H 1.801056 3.453018 4.217975 2.085112 4.917883 19 H 5.102345 4.663881 2.703496 1.800813 4.045724 11 12 13 14 15 11 C 0.000000 12 H 3.443191 0.000000 13 H 2.183436 2.495717 0.000000 14 H 1.088527 4.307798 2.458717 0.000000 15 S 3.645336 3.516949 3.865963 4.317459 0.000000 16 O 3.330617 4.434702 4.215496 3.825998 1.407627 17 O 4.729672 3.621002 4.742437 5.536640 1.407873 18 H 4.601328 4.920664 6.001315 5.560665 4.689571 19 H 4.879419 2.437256 4.766593 5.937986 4.246139 16 17 18 19 16 O 0.000000 17 O 2.625619 0.000000 18 H 4.571728 4.687924 0.000000 19 H 5.148979 3.694405 3.723099 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): 1.2117872 0.8539358 0.7697011 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 335.0530896391 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 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) = -0.114652206282E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 0.000131688 -0.000057390 0.000094956 2 6 0.000243972 -0.000064011 0.000168973 3 6 0.000261316 -0.000061866 0.000184644 4 6 0.000186924 -0.000050165 0.000115430 5 1 0.000031396 -0.000006464 0.000024029 6 1 0.000010253 -0.000004843 0.000007512 7 6 0.000346383 -0.000076556 0.000255579 8 6 0.000358288 -0.000074095 0.000264985 9 1 0.000008440 -0.000003996 0.000004948 10 6 0.000403610 -0.000085293 0.000304234 11 6 0.000406423 -0.000084560 0.000309394 12 1 0.000030652 -0.000006128 0.000022987 13 1 0.000037974 -0.000007339 0.000028801 14 1 0.000040509 -0.000006168 0.000030822 15 16 -0.001239052 0.000269165 -0.001014396 16 8 -0.000946844 0.000231609 -0.000741294 17 8 -0.000332522 0.000097941 -0.000074727 18 1 0.000003731 -0.000005908 0.000002786 19 1 0.000016859 -0.000003931 0.000010340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239052 RMS 0.000309946 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012313 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45778 # 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 2.452672 0.463127 -1.169190 2 6 0 1.680195 -0.078836 -0.212995 3 6 0 1.012988 0.734053 0.838432 4 6 0 1.196878 2.059352 0.959770 5 1 0 1.963630 -2.120356 -0.947681 6 1 0 2.935751 -0.117633 -1.941396 7 6 0 1.450648 -1.534444 -0.183928 8 6 0 0.122399 0.022856 1.772715 9 1 0 1.839377 2.637463 0.311180 10 6 0 -0.048312 -1.312898 1.724783 11 6 0 0.640033 -2.115783 0.721258 12 1 0 -0.379196 0.636151 2.522142 13 1 0 -0.695254 -1.837577 2.426243 14 1 0 0.466893 -3.190392 0.733838 15 16 0 -1.825949 0.211463 -0.680563 16 8 0 -1.334740 -0.718077 -1.616247 17 8 0 -1.996114 1.605727 -0.587226 18 1 0 2.651296 1.521763 -1.252058 19 1 0 0.709331 2.661143 1.713065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343411 0.000000 3 C 2.485284 1.487095 0.000000 4 C 2.942350 2.486126 1.343487 0.000000 5 H 2.638676 2.188128 3.498796 4.657923 0.000000 6 H 1.080254 2.136656 3.485661 4.022401 2.437907 7 C 2.442351 1.473883 2.526429 3.779923 1.090762 8 C 3.778732 2.525889 1.473715 2.441864 3.922250 9 H 2.700994 2.770989 2.141001 1.080595 4.923111 10 C 4.217139 2.875001 2.470220 3.675298 3.441216 11 C 3.675626 2.470611 2.876524 4.218853 2.130092 12 H 4.655679 3.497609 2.186925 2.636383 5.012668 13 H 5.303755 3.962513 3.471674 4.573485 4.304997 14 H 4.573077 3.471365 3.963638 5.305067 2.492530 15 S 4.313778 3.549076 3.261903 3.904212 4.457538 16 O 3.992441 3.386381 3.694042 4.556211 3.645903 17 O 4.629894 4.061164 3.441949 3.576894 5.449147 18 H 1.080292 2.141170 2.770323 2.701207 3.718947 19 H 4.022177 3.487085 2.137958 1.080420 5.613873 6 7 8 9 10 6 H 0.000000 7 C 2.702143 0.000000 8 C 4.661471 2.831587 0.000000 9 H 3.723800 4.219129 3.452574 0.000000 10 C 4.875876 2.437036 1.347471 4.600761 0.000000 11 C 4.043842 1.347002 2.438705 4.919344 1.457912 12 H 5.610725 3.922070 1.090582 3.716943 2.131680 13 H 5.934533 3.392607 2.134682 5.560921 1.088976 14 H 4.763821 2.133597 3.394541 6.002187 2.184581 15 S 4.936780 3.745788 3.138504 4.505957 3.356988 16 O 4.324737 3.236723 3.762618 5.004962 3.629214 17 O 5.396948 4.680117 3.544419 4.072175 4.202106 18 H 1.801033 3.452949 4.217973 2.085117 4.917802 19 H 5.102315 4.663805 2.703443 1.800790 4.045635 11 12 13 14 15 11 C 0.000000 12 H 3.443131 0.000000 13 H 2.183429 2.495681 0.000000 14 H 1.088540 4.307706 2.458644 0.000000 15 S 3.669094 3.539884 3.889638 4.339387 0.000000 16 O 3.364110 4.457944 4.243106 3.857606 1.407421 17 O 4.744580 3.636300 4.757056 5.551070 1.407707 18 H 4.601185 4.920648 6.001206 5.560559 4.699917 19 H 4.879293 2.437229 4.766547 5.937855 4.261224 16 17 18 19 16 O 0.000000 17 O 2.626093 0.000000 18 H 4.586720 4.695474 0.000000 19 H 5.165429 3.704682 3.723086 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): 1.2101415 0.8453707 0.7634500 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 334.5905088794 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 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) = -0.116242224045E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 0.000125474 -0.000052906 0.000092510 2 6 0.000220524 -0.000057192 0.000155700 3 6 0.000246500 -0.000056074 0.000176905 4 6 0.000176524 -0.000045259 0.000110153 5 1 0.000025661 -0.000005705 0.000019667 6 1 0.000009163 -0.000004439 0.000006975 7 6 0.000298602 -0.000067184 0.000223981 8 6 0.000348256 -0.000068177 0.000260253 9 1 0.000007021 -0.000003785 0.000004462 10 6 0.000384302 -0.000078285 0.000293700 11 6 0.000365496 -0.000074581 0.000280917 12 1 0.000031047 -0.000005744 0.000023499 13 1 0.000037064 -0.000006701 0.000028212 14 1 0.000035773 -0.000005520 0.000027404 15 16 -0.001164839 0.000242702 -0.000951808 16 8 -0.000855558 0.000215293 -0.000683278 17 8 -0.000312690 0.000082289 -0.000083315 18 1 0.000005089 -0.000005157 0.000003791 19 1 0.000016593 -0.000003573 0.000010272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164839 RMS 0.000287927 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068541 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76289 # 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 2.456141 0.461741 -1.166724 2 6 0 1.685959 -0.080368 -0.208757 3 6 0 1.019646 0.732497 0.843235 4 6 0 1.201643 2.058214 0.962779 5 1 0 1.971333 -2.122185 -0.941789 6 1 0 2.938674 -0.119037 -1.939244 7 6 0 1.458353 -1.536209 -0.178092 8 6 0 0.131983 0.020937 1.779979 9 1 0 1.841868 2.636680 0.312268 10 6 0 -0.037870 -1.314896 1.732842 11 6 0 0.649666 -2.117706 0.728672 12 1 0 -0.368970 0.634189 2.529838 13 1 0 -0.683201 -1.839793 2.435589 14 1 0 0.477962 -3.192542 0.742549 15 16 0 -1.837745 0.213683 -0.690173 16 8 0 -1.351658 -0.713954 -1.630126 17 8 0 -2.002545 1.607885 -0.588961 18 1 0 2.653337 1.520548 -1.250777 19 1 0 0.714758 2.660001 1.716491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485309 1.487081 0.000000 4 C 2.942325 2.486080 1.343481 0.000000 5 H 2.638619 2.188102 3.498747 4.657847 0.000000 6 H 1.080245 2.136675 3.485681 4.022368 2.437881 7 C 2.442290 1.473844 2.526381 3.779863 1.090756 8 C 3.778767 2.525900 1.473687 2.441821 3.922270 9 H 2.700946 2.770943 2.141001 1.080590 4.923029 10 C 4.217110 2.874970 2.470134 3.675223 3.441259 11 C 3.675517 2.470510 2.876398 4.218743 2.130086 12 H 4.655702 3.497603 2.186904 2.636351 5.012665 13 H 5.303696 3.962456 3.471593 4.573431 4.304995 14 H 4.572997 3.471291 3.963520 5.304965 2.492552 15 S 4.327365 3.568573 3.284082 3.920768 4.475340 16 O 4.012024 3.413040 3.719250 4.574650 3.674125 17 O 4.639755 4.074287 3.457040 3.588525 5.461649 18 H 1.080288 2.141159 2.770353 2.701172 3.718885 19 H 4.022150 3.487038 2.137944 1.080410 5.613799 6 7 8 9 10 6 H 0.000000 7 C 2.702107 0.000000 8 C 4.661516 2.831608 0.000000 9 H 3.723744 4.219068 3.452534 0.000000 10 C 4.875871 2.437075 1.347413 4.600695 0.000000 11 C 4.043762 1.346973 2.438654 4.919240 1.457932 12 H 5.610754 3.922068 1.090560 3.716906 2.131610 13 H 5.934488 3.392602 2.134634 5.560869 1.088954 14 H 4.763775 2.133585 3.394467 6.002100 2.184563 15 S 4.948238 3.766777 3.165221 4.518335 3.383357 16 O 4.342399 3.268130 3.790788 5.019786 3.660154 17 O 5.405660 4.693821 3.561809 4.080458 4.218218 18 H 1.801012 3.452883 4.218002 2.085028 4.917756 19 H 5.102280 4.663749 2.703390 1.800767 4.045556 11 12 13 14 15 11 C 0.000000 12 H 3.443071 0.000000 13 H 2.183423 2.495638 0.000000 14 H 1.088553 4.307617 2.458579 0.000000 15 S 3.692656 3.564069 3.914092 4.360912 0.000000 16 O 3.397021 4.482016 4.271345 3.888508 1.407232 17 O 4.759244 3.652883 4.772321 5.565063 1.407552 18 H 4.601066 4.920673 6.001139 5.560470 4.710838 19 H 4.879191 2.437194 4.766502 5.937752 4.276888 16 17 18 19 16 O 0.000000 17 O 2.626521 0.000000 18 H 4.601836 4.703495 0.000000 19 H 5.182036 3.715614 3.723053 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): 1.2084887 0.8368866 0.7572414 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 334.1313590414 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 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) = -0.117716608311E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 0.000119117 -0.000048661 0.000089993 2 6 0.000199154 -0.000051042 0.000143890 3 6 0.000232793 -0.000050752 0.000170036 4 6 0.000166079 -0.000040683 0.000104792 5 1 0.000020442 -0.000004952 0.000015954 6 1 0.000008097 -0.000004036 0.000006487 7 6 0.000255404 -0.000058917 0.000195880 8 6 0.000339392 -0.000062665 0.000256131 9 1 0.000005521 -0.000003659 0.000004035 10 6 0.000366383 -0.000071959 0.000283772 11 6 0.000327747 -0.000065329 0.000254958 12 1 0.000031556 -0.000005440 0.000023919 13 1 0.000036257 -0.000006094 0.000027550 14 1 0.000031382 -0.000004934 0.000024298 15 16 -0.001092391 0.000218448 -0.000894052 16 8 -0.000774820 0.000200148 -0.000632306 17 8 -0.000294603 0.000068261 -0.000090091 18 1 0.000006213 -0.000004495 0.000004645 19 1 0.000016275 -0.000003239 0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092391 RMS 0.000267829 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184025 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06799 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459672 0.460371 -1.164132 2 6 0 1.691565 -0.081844 -0.204553 3 6 0 1.026424 0.730977 0.848197 4 6 0 1.206455 2.057126 0.965859 5 1 0 1.977867 -2.123826 -0.936690 6 1 0 2.941457 -0.120408 -1.937106 7 6 0 1.465435 -1.537852 -0.172630 8 6 0 0.142029 0.019022 1.787688 9 1 0 1.844119 2.635978 0.313189 10 6 0 -0.027155 -1.316866 1.741226 11 6 0 0.658935 -2.119529 0.735926 12 1 0 -0.357852 0.632176 2.538310 13 1 0 -0.670597 -1.841998 2.445495 14 1 0 0.488379 -3.194545 0.750878 15 16 0 -1.849626 0.215801 -0.699899 16 8 0 -1.368174 -0.709816 -1.643962 17 8 0 -2.009070 1.609896 -0.590961 18 1 0 2.655844 1.519294 -1.249082 19 1 0 0.720447 2.658888 1.720142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343421 0.000000 3 C 2.485336 1.487069 0.000000 4 C 2.942284 2.486038 1.343476 0.000000 5 H 2.638549 2.188077 3.498709 4.657802 0.000000 6 H 1.080236 2.136694 3.485703 4.022324 2.437832 7 C 2.442229 1.473809 2.526342 3.779827 1.090751 8 C 3.778823 2.525918 1.473661 2.441777 3.922287 9 H 2.700860 2.770900 2.141002 1.080584 4.922988 10 C 4.217107 2.874949 2.470059 3.675161 3.441298 11 C 3.675426 2.470422 2.876289 4.218660 2.130080 12 H 4.655753 3.497604 2.186884 2.636312 5.012660 13 H 5.303669 3.962412 3.471519 4.573382 4.304993 14 H 4.572928 3.471226 3.963418 5.304893 2.492569 15 S 4.341126 3.588034 3.306610 3.937620 4.492174 16 O 4.031374 3.439221 3.744441 4.593021 3.700763 17 O 4.649687 4.087297 3.472449 3.600459 5.473196 18 H 1.080285 2.141149 2.770385 2.701102 3.718812 19 H 4.022116 3.486995 2.137932 1.080400 5.613752 6 7 8 9 10 6 H 0.000000 7 C 2.702067 0.000000 8 C 4.661581 2.831627 0.000000 9 H 3.723659 4.219037 3.452495 0.000000 10 C 4.875890 2.437110 1.347360 4.600645 0.000000 11 C 4.043698 1.346946 2.438605 4.919168 1.457949 12 H 5.610809 3.922065 1.090538 3.716862 2.131542 13 H 5.934476 3.392598 2.134588 5.560827 1.088934 14 H 4.763735 2.133574 3.394399 6.002049 2.184546 15 S 4.959656 3.787207 3.192726 4.530712 3.410214 16 O 4.359616 3.298454 3.819443 5.034243 3.691387 17 O 5.414220 4.706964 3.579956 4.088692 4.234740 18 H 1.800992 3.452819 4.218063 2.084843 4.917746 19 H 5.102238 4.663713 2.703336 1.800744 4.045488 11 12 13 14 15 11 C 0.000000 12 H 3.443012 0.000000 13 H 2.183416 2.495589 0.000000 14 H 1.088564 4.307530 2.458523 0.000000 15 S 3.715944 3.589533 3.939309 4.381949 0.000000 16 O 3.429334 4.507004 4.300246 3.918664 1.407060 17 O 4.773625 3.670802 4.788231 5.578569 1.407406 18 H 4.600971 4.920739 6.001116 5.560397 4.722283 19 H 4.879112 2.437148 4.766458 5.937677 4.293081 16 17 18 19 16 O 0.000000 17 O 2.626904 0.000000 18 H 4.617096 4.711980 0.000000 19 H 5.198817 3.727177 3.722999 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): 1.2068254 0.8284969 0.7510868 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 333.6760220123 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 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) = -0.119086783582E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 0.000112795 -0.000044675 0.000087460 2 6 0.000179578 -0.000045512 0.000133291 3 6 0.000219897 -0.000045870 0.000163765 4 6 0.000155741 -0.000036470 0.000099452 5 1 0.000015677 -0.000004178 0.000012849 6 1 0.000007074 -0.000003633 0.000006054 7 6 0.000216392 -0.000051606 0.000170935 8 6 0.000331126 -0.000057500 0.000252092 9 1 0.000003983 -0.000003621 0.000003701 10 6 0.000349742 -0.000066280 0.000274263 11 6 0.000293144 -0.000056752 0.000231465 12 1 0.000032112 -0.000005228 0.000024151 13 1 0.000035553 -0.000005521 0.000026796 14 1 0.000027354 -0.000004380 0.000021518 15 16 -0.001021351 0.000196093 -0.000840296 16 8 -0.000703748 0.000186231 -0.000587465 17 8 -0.000278126 0.000055781 -0.000095251 18 1 0.000007136 -0.000003942 0.000005360 19 1 0.000015922 -0.000002937 0.000009863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021351 RMS 0.000249395 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365053 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37310 # 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 2.463250 0.459021 -1.161417 2 6 0 1.696998 -0.083261 -0.200386 3 6 0 1.033309 0.729495 0.853316 4 6 0 1.211290 2.056091 0.968998 5 1 0 1.983205 -2.125280 -0.932387 6 1 0 2.944082 -0.121740 -1.934986 7 6 0 1.471870 -1.539372 -0.167548 8 6 0 0.152543 0.017113 1.795851 9 1 0 1.846092 2.635364 0.313924 10 6 0 -0.016175 -1.318803 1.749935 11 6 0 0.667815 -2.121249 0.743010 12 1 0 -0.345816 0.630116 2.547577 13 1 0 -0.657441 -1.844190 2.455966 14 1 0 0.498106 -3.196397 0.758810 15 16 0 -1.861530 0.217814 -0.709724 16 8 0 -1.384313 -0.705671 -1.657784 17 8 0 -2.015693 1.611754 -0.593215 18 1 0 2.658808 1.518005 -1.246974 19 1 0 0.726375 2.657811 1.724004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343426 0.000000 3 C 2.485365 1.487058 0.000000 4 C 2.942228 2.486000 1.343472 0.000000 5 H 2.638467 2.188055 3.498682 4.657788 0.000000 6 H 1.080228 2.136712 3.485725 4.022268 2.437757 7 C 2.442168 1.473778 2.526313 3.779814 1.090748 8 C 3.778900 2.525940 1.473638 2.441733 3.922302 9 H 2.700738 2.770860 2.141003 1.080580 4.922989 10 C 4.217129 2.874939 2.469993 3.675111 3.441333 11 C 3.675353 2.470346 2.876195 4.218603 2.130076 12 H 4.655831 3.497612 2.186866 2.636266 5.012654 13 H 5.303674 3.962380 3.471452 4.573338 4.304993 14 H 4.572870 3.471169 3.963332 5.304851 2.492581 15 S 4.354989 3.607380 3.329415 3.954693 4.507955 16 O 4.050510 3.464950 3.769644 4.611341 3.725811 17 O 4.659676 4.100178 3.488157 3.612667 5.483762 18 H 1.080283 2.141139 2.770417 2.700996 3.718727 19 H 4.022072 3.486955 2.137921 1.080390 5.613732 6 7 8 9 10 6 H 0.000000 7 C 2.702022 0.000000 8 C 4.661664 2.831643 0.000000 9 H 3.723547 4.219037 3.452456 0.000000 10 C 4.875933 2.437143 1.347310 4.600609 0.000000 11 C 4.043648 1.346923 2.438559 4.919128 1.457964 12 H 5.610890 3.922061 1.090517 3.716812 2.131474 13 H 5.934498 3.392596 2.134543 5.560793 1.088914 14 H 4.763701 2.133562 3.394335 6.002035 2.184530 15 S 4.970963 3.806996 3.220975 4.543001 3.437506 16 O 4.376393 3.327708 3.848628 5.048332 3.722940 17 O 5.422611 4.719521 3.598856 4.096835 4.251657 18 H 1.800974 3.452758 4.218154 2.084562 4.917771 19 H 5.102189 4.663697 2.703281 1.800721 4.045430 11 12 13 14 15 11 C 0.000000 12 H 3.442952 0.000000 13 H 2.183411 2.495534 0.000000 14 H 1.088574 4.307446 2.458474 0.000000 15 S 3.738882 3.616267 3.965260 4.402421 0.000000 16 O 3.461055 4.532975 4.329839 3.948056 1.406904 17 O 4.787694 3.690078 4.804779 5.591553 1.407270 18 H 4.600898 4.920847 6.001135 5.560341 4.734194 19 H 4.879056 2.437091 4.766416 5.937630 4.309741 16 17 18 19 16 O 0.000000 17 O 2.627243 0.000000 18 H 4.632529 4.720926 0.000000 19 H 5.215793 3.739341 3.722924 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): 1.2051510 0.8202143 0.7449968 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 333.2248790573 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 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) = -0.120362670037E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 0.000106586 -0.000040956 0.000084904 2 6 0.000161611 -0.000040569 0.000123696 3 6 0.000207588 -0.000041385 0.000157875 4 6 0.000145591 -0.000032630 0.000094181 5 1 0.000011318 -0.000003361 0.000010316 6 1 0.000006112 -0.000003229 0.000005685 7 6 0.000181234 -0.000045139 0.000148850 8 6 0.000323034 -0.000052659 0.000247765 9 1 0.000002438 -0.000003677 0.000003483 10 6 0.000334174 -0.000061203 0.000264935 11 6 0.000261561 -0.000048791 0.000210314 12 1 0.000032664 -0.000005114 0.000024129 13 1 0.000034937 -0.000004976 0.000025929 14 1 0.000023684 -0.000003830 0.000019057 15 16 -0.000951403 0.000175379 -0.000789787 16 8 -0.000641406 0.000173555 -0.000547839 17 8 -0.000263143 0.000044761 -0.000098985 18 1 0.000007879 -0.000003510 0.000005955 19 1 0.000015540 -0.000002667 0.000009538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951403 RMS 0.000232382 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634990 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67820 # 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 2.466864 0.457692 -1.158581 2 6 0 1.702245 -0.084616 -0.196255 3 6 0 1.040289 0.728056 0.858587 4 6 0 1.216123 2.055115 0.972189 5 1 0 1.987333 -2.126548 -0.928874 6 1 0 2.946537 -0.123033 -1.932885 7 6 0 1.477644 -1.540767 -0.162843 8 6 0 0.163521 0.015214 1.804462 9 1 0 1.847753 2.634842 0.314462 10 6 0 -0.004937 -1.320704 1.758965 11 6 0 0.676287 -2.122863 0.749921 12 1 0 -0.332855 0.628009 2.557640 13 1 0 -0.643736 -1.846364 2.466998 14 1 0 0.507121 -3.198096 0.766341 15 16 0 -1.873392 0.219719 -0.719626 16 8 0 -1.400112 -0.701524 -1.671624 17 8 0 -2.022416 1.613452 -0.595711 18 1 0 2.662217 1.516686 -1.244458 19 1 0 0.732516 2.656773 1.728066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343432 0.000000 3 C 2.485393 1.487049 0.000000 4 C 2.942158 2.485965 1.343469 0.000000 5 H 2.638374 2.188034 3.498667 4.657801 0.000000 6 H 1.080219 2.136731 3.485749 4.022202 2.437660 7 C 2.442107 1.473750 2.526293 3.779822 1.090745 8 C 3.778995 2.525967 1.473617 2.441690 3.922316 9 H 2.700581 2.770822 2.141006 1.080576 4.923028 10 C 4.217175 2.874938 2.469937 3.675072 3.441366 11 C 3.675297 2.470281 2.876115 4.218569 2.130071 12 H 4.655935 3.497629 2.186850 2.636213 5.012648 13 H 5.303709 3.962361 3.471392 4.573299 4.304994 14 H 4.572823 3.471120 3.963262 5.304836 2.492588 15 S 4.368883 3.626530 3.352417 3.971904 4.522605 16 O 4.069459 3.490260 3.794894 4.629632 3.749287 17 O 4.669715 4.112919 3.504150 3.625123 5.493331 18 H 1.080280 2.141131 2.770450 2.700855 3.718631 19 H 4.022021 3.486918 2.137912 1.080379 5.613738 6 7 8 9 10 6 H 0.000000 7 C 2.701973 0.000000 8 C 4.661765 2.831658 0.000000 9 H 3.723408 4.219065 3.452419 0.000000 10 C 4.875998 2.437174 1.347265 4.600586 0.000000 11 C 4.043612 1.346903 2.438516 4.919117 1.457976 12 H 5.610997 3.922057 1.090497 3.716757 2.131407 13 H 5.934551 3.392596 2.134500 5.560768 1.088896 14 H 4.763673 2.133551 3.394278 6.002055 2.184516 15 S 4.982087 3.826063 3.249901 4.555116 3.465176 16 O 4.392751 3.355925 3.878381 5.062066 3.754842 17 O 5.430829 4.731479 3.618497 4.104858 4.268957 18 H 1.800957 3.452698 4.218272 2.084193 4.917829 19 H 5.102134 4.663700 2.703225 1.800697 4.045382 11 12 13 14 15 11 C 0.000000 12 H 3.442893 0.000000 13 H 2.183407 2.495473 0.000000 14 H 1.088584 4.307366 2.458432 0.000000 15 S 3.761399 3.644232 3.991908 4.422263 0.000000 16 O 3.492208 4.559975 4.360156 3.976693 1.406764 17 O 4.801434 3.710706 4.821957 5.603993 1.407143 18 H 4.600846 4.920992 6.001195 5.560299 4.746507 19 H 4.879021 2.437025 4.766375 5.937610 4.326798 16 17 18 19 16 O 0.000000 17 O 2.627539 0.000000 18 H 4.648166 4.730331 0.000000 19 H 5.232987 3.752081 3.722828 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): 1.2034669 0.8120502 0.7389809 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 332.7782836451 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -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) = -0.121552725714E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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 0.000100530 -0.000037510 0.000082310 2 6 0.000145095 -0.000036168 0.000114956 3 6 0.000195707 -0.000037274 0.000152185 4 6 0.000135659 -0.000029156 0.000088990 5 1 0.000007330 -0.000002484 0.000008320 6 1 0.000005217 -0.000002828 0.000005380 7 6 0.000149654 -0.000039415 0.000129374 8 6 0.000314793 -0.000048113 0.000242884 9 1 0.000000911 -0.000003819 0.000003388 10 6 0.000319467 -0.000056684 0.000255566 11 6 0.000232810 -0.000041387 0.000191322 12 1 0.000033173 -0.000005095 0.000023816 13 1 0.000034393 -0.000004459 0.000024929 14 1 0.000020357 -0.000003265 0.000016898 15 16 -0.000882308 0.000156056 -0.000741878 16 8 -0.000586840 0.000162108 -0.000512551 17 8 -0.000249544 0.000035134 -0.000101472 18 1 0.000008458 -0.000003208 0.000006437 19 1 0.000015137 -0.000002432 0.000009146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882308 RMS 0.000216566 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004033107 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98330 # 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 2.470502 0.456386 -1.155628 2 6 0 1.707297 -0.085908 -0.192164 3 6 0 1.047346 0.726660 0.864003 4 6 0 1.220932 2.054199 0.975421 5 1 0 1.990247 -2.127633 -0.926132 6 1 0 2.948814 -0.124286 -1.930801 7 6 0 1.482748 -1.542037 -0.158510 8 6 0 0.174949 0.013327 1.813511 9 1 0 1.849078 2.634414 0.314799 10 6 0 0.006548 -1.322566 1.768308 11 6 0 0.684341 -2.124369 0.756659 12 1 0 -0.318979 0.625861 2.568482 13 1 0 -0.629490 -1.848519 2.478579 14 1 0 0.515415 -3.199643 0.773478 15 16 0 -1.885144 0.221515 -0.729580 16 8 0 -1.415619 -0.697378 -1.685516 17 8 0 -2.029249 1.614986 -0.598439 18 1 0 2.666059 1.515337 -1.241545 19 1 0 0.738843 2.655779 1.732314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343439 0.000000 3 C 2.485422 1.487040 0.000000 4 C 2.942074 2.485934 1.343468 0.000000 5 H 2.638270 2.188015 3.498662 4.657840 0.000000 6 H 1.080211 2.136749 3.485773 4.022127 2.437542 7 C 2.442047 1.473725 2.526280 3.779850 1.090744 8 C 3.779107 2.525999 1.473597 2.441646 3.922329 9 H 2.700394 2.770789 2.141010 1.080573 4.923102 10 C 4.217242 2.874946 2.469890 3.675043 3.441396 11 C 3.675256 2.470227 2.876049 4.218556 2.130068 12 H 4.656062 3.497652 2.186837 2.636156 5.012642 13 H 5.303772 3.962353 3.471338 4.573266 4.304996 14 H 4.572784 3.471079 3.963206 5.304846 2.492591 15 S 4.382730 3.645401 3.375526 3.989168 4.536054 16 O 4.088262 3.515195 3.820226 4.647920 3.771235 17 O 4.679804 4.125515 3.520412 3.637804 5.501903 18 H 1.080279 2.141124 2.770482 2.700685 3.718527 19 H 4.021962 3.486885 2.137905 1.080368 5.613767 6 7 8 9 10 6 H 0.000000 7 C 2.701922 0.000000 8 C 4.661881 2.831671 0.000000 9 H 3.723247 4.219119 3.452383 0.000000 10 C 4.876085 2.437204 1.347224 4.600576 0.000000 11 C 4.043589 1.346885 2.438475 4.919133 1.457986 12 H 5.611126 3.922051 1.090479 3.716698 2.131341 13 H 5.934634 3.392598 2.134458 5.560750 1.088879 14 H 4.763651 2.133540 3.394225 6.002105 2.184503 15 S 4.992961 3.844338 3.279426 4.566970 3.493155 16 O 4.408727 3.383154 3.908734 5.075465 3.787126 17 O 5.438876 4.742832 3.638860 4.112743 4.286627 18 H 1.800941 3.452640 4.218415 2.083746 4.917916 19 H 5.102073 4.663718 2.703169 1.800674 4.045341 11 12 13 14 15 11 C 0.000000 12 H 3.442835 0.000000 13 H 2.183404 2.495408 0.000000 14 H 1.088593 4.307289 2.458397 0.000000 15 S 3.783428 3.673361 4.019204 4.441417 0.000000 16 O 3.522833 4.588037 4.391221 4.004606 1.406639 17 O 4.814835 3.732664 4.839756 5.615881 1.407027 18 H 4.600813 4.921170 6.001291 5.560272 4.759152 19 H 4.879005 2.436951 4.766336 5.937614 4.344177 16 17 18 19 16 O 0.000000 17 O 2.627795 0.000000 18 H 4.664044 4.740193 0.000000 19 H 5.250422 3.765368 3.722714 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): 1.2017766 0.8040144 0.7330469 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 332.3365441218 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 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) = -0.122664057119E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000094639 -0.000034329 0.000079666 2 6 0.000129905 -0.000032277 0.000106918 3 6 0.000184146 -0.000033514 0.000146602 4 6 0.000125962 -0.000026037 0.000083877 5 1 0.000003693 -0.000001545 0.000006827 6 1 0.000004391 -0.000002429 0.000005130 7 6 0.000121406 -0.000034345 0.000112276 8 6 0.000306189 -0.000043836 0.000237261 9 1 -0.000000582 -0.000004042 0.000003410 10 6 0.000305405 -0.000052671 0.000245983 11 6 0.000206671 -0.000034496 0.000174268 12 1 0.000033609 -0.000005173 0.000023201 13 1 0.000033888 -0.000003964 0.000023779 14 1 0.000017355 -0.000002677 0.000015021 15 16 -0.000813984 0.000137918 -0.000696013 16 8 -0.000539083 0.000151838 -0.000480824 17 8 -0.000237201 0.000026847 -0.000102881 18 1 0.000008884 -0.000003041 0.000006816 19 1 0.000014707 -0.000002228 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813984 RMS 0.000201757 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661949 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28841 # 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 2.474154 0.455102 -1.152560 2 6 0 1.712143 -0.087139 -0.188112 3 6 0 1.054466 0.725310 0.869553 4 6 0 1.225693 2.053345 0.978686 5 1 0 1.991960 -2.128538 -0.924136 6 1 0 2.950912 -0.125502 -1.928732 7 6 0 1.487183 -1.543183 -0.154536 8 6 0 0.186811 0.011454 1.822978 9 1 0 1.850045 2.634079 0.314933 10 6 0 0.018268 -1.324388 1.777952 11 6 0 0.691973 -2.125767 0.763229 12 1 0 -0.304207 0.623675 2.580074 13 1 0 -0.614716 -1.850655 2.490692 14 1 0 0.522986 -3.201037 0.780231 15 16 0 -1.896715 0.223201 -0.739560 16 8 0 -1.430884 -0.693233 -1.699493 17 8 0 -2.036204 1.616354 -0.601388 18 1 0 2.670316 1.513959 -1.238245 19 1 0 0.745328 2.654831 1.736732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343445 0.000000 3 C 2.485451 1.487034 0.000000 4 C 2.941980 2.485905 1.343468 0.000000 5 H 2.638158 2.187998 3.498666 4.657901 0.000000 6 H 1.080204 2.136768 3.485798 4.022043 2.437407 7 C 2.441988 1.473703 2.526275 3.779892 1.090744 8 C 3.779231 2.526033 1.473579 2.441603 3.922341 9 H 2.700184 2.770758 2.141016 1.080571 4.923205 10 C 4.217329 2.874962 2.469850 3.675022 3.441424 11 C 3.675228 2.470182 2.875995 4.218561 2.130064 12 H 4.656207 3.497682 2.186825 2.636095 5.012638 13 H 5.303859 3.962354 3.471290 4.573236 4.305000 14 H 4.572755 3.471044 3.963162 5.304877 2.492590 15 S 4.396459 3.663914 3.398651 4.006399 4.548246 16 O 4.106961 3.539808 3.845676 4.666234 3.791720 17 O 4.689950 4.137969 3.536929 3.650694 5.509490 18 H 1.080278 2.141118 2.770514 2.700491 3.718415 19 H 4.021897 3.486855 2.137900 1.080356 5.613816 6 7 8 9 10 6 H 0.000000 7 C 2.701868 0.000000 8 C 4.662010 2.831683 0.000000 9 H 3.723067 4.219193 3.452348 0.000000 10 C 4.876191 2.437231 1.347185 4.600575 0.000000 11 C 4.043577 1.346869 2.438436 4.919170 1.457995 12 H 5.611274 3.922046 1.090462 3.716637 2.131276 13 H 5.934742 3.392602 2.134417 5.560739 1.088863 14 H 4.763635 2.133529 3.394177 6.002181 2.184491 15 S 5.003520 3.861753 3.309459 4.578482 3.521372 16 O 4.424365 3.409461 3.939711 5.088557 3.819820 17 O 5.446763 4.753589 3.659924 4.120478 4.304657 18 H 1.800927 3.452585 4.218578 2.083237 4.918030 19 H 5.102007 4.663751 2.703114 1.800650 4.045306 11 12 13 14 15 11 C 0.000000 12 H 3.442779 0.000000 13 H 2.183403 2.495338 0.000000 14 H 1.088601 4.307216 2.458368 0.000000 15 S 3.804908 3.703570 4.047088 4.459835 0.000000 16 O 3.552981 4.617179 4.423053 4.031838 1.406529 17 O 4.827897 3.755919 4.858161 5.627218 1.406920 18 H 4.600798 4.921377 6.001419 5.560257 4.772056 19 H 4.879003 2.436873 4.766297 5.937637 4.361793 16 17 18 19 16 O 0.000000 17 O 2.628010 0.000000 18 H 4.680202 4.750516 0.000000 19 H 5.268119 3.779175 3.722587 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): 1.2000855 0.7961151 0.7272008 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 331.8999186645 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 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) = -0.123702586241E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 0.000088916 -0.000031410 0.000076950 2 6 0.000115939 -0.000028856 0.000099479 3 6 0.000172840 -0.000030072 0.000141029 4 6 0.000116491 -0.000023259 0.000078824 5 1 0.000000384 -0.000000547 0.000005791 6 1 0.000003636 -0.000002033 0.000004930 7 6 0.000096250 -0.000029860 0.000097335 8 6 0.000297093 -0.000039816 0.000230829 9 1 -0.000002029 -0.000004337 0.000003545 10 6 0.000291791 -0.000049116 0.000236038 11 6 0.000182938 -0.000028069 0.000158955 12 1 0.000033948 -0.000005333 0.000022279 13 1 0.000033402 -0.000003491 0.000022475 14 1 0.000014650 -0.000002061 0.000013400 15 16 -0.000746430 0.000120825 -0.000651816 16 8 -0.000497239 0.000142672 -0.000451944 17 8 -0.000226000 0.000019821 -0.000103361 18 1 0.000009164 -0.000003003 0.000007098 19 1 0.000014255 -0.000002057 0.000008164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746430 RMS 0.000187803 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005554572 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59351 # 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 2.477813 0.453837 -1.149383 2 6 0 1.716779 -0.088308 -0.184101 3 6 0 1.061631 0.724007 0.875228 4 6 0 1.230387 2.052553 0.981975 5 1 0 1.992490 -2.129264 -0.922851 6 1 0 2.952830 -0.126683 -1.926674 7 6 0 1.490954 -1.544207 -0.150909 8 6 0 0.199086 0.009597 1.832839 9 1 0 1.850637 2.633835 0.314867 10 6 0 0.030209 -1.326170 1.787882 11 6 0 0.699182 -2.127058 0.769636 12 1 0 -0.288567 0.621452 2.592380 13 1 0 -0.599430 -1.852771 2.503310 14 1 0 0.529843 -3.202282 0.786618 15 16 0 -1.908039 0.224777 -0.749535 16 8 0 -1.445965 -0.689086 -1.713586 17 8 0 -2.043297 1.617555 -0.604548 18 1 0 2.674971 1.512549 -1.234573 19 1 0 0.751943 2.653931 1.741304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343452 0.000000 3 C 2.485480 1.487028 0.000000 4 C 2.941878 2.485879 1.343468 0.000000 5 H 2.638042 2.187983 3.498677 4.657977 0.000000 6 H 1.080198 2.136786 3.485823 4.021954 2.437262 7 C 2.441930 1.473683 2.526276 3.779947 1.090745 8 C 3.779364 2.526069 1.473562 2.441561 3.922353 9 H 2.699957 2.770731 2.141023 1.080570 4.923330 10 C 4.217430 2.874985 2.469817 3.675008 3.441450 11 C 3.675211 2.470145 2.875950 4.218579 2.130062 12 H 4.656366 3.497716 2.186816 2.636034 5.012635 13 H 5.303964 3.962365 3.471248 4.573210 4.305006 14 H 4.572733 3.471015 3.963129 5.304923 2.492586 15 S 4.409993 3.681989 3.421699 4.023507 4.559131 16 O 4.125607 3.564156 3.871282 4.684602 3.810820 17 O 4.700162 4.150291 3.553695 3.663781 5.516117 18 H 1.080277 2.141113 2.770546 2.700280 3.718300 19 H 4.021829 3.486828 2.137896 1.080345 5.613878 6 7 8 9 10 6 H 0.000000 7 C 2.701814 0.000000 8 C 4.662148 2.831693 0.000000 9 H 3.722875 4.219284 3.452316 0.000000 10 C 4.876311 2.437257 1.347150 4.600584 0.000000 11 C 4.043577 1.346855 2.438399 4.919224 1.458002 12 H 5.611436 3.922041 1.090447 3.716577 2.131213 13 H 5.934871 3.392609 2.134379 5.560732 1.088849 14 H 4.763625 2.133518 3.394134 6.002275 2.184481 15 S 5.013704 3.878248 3.339900 4.589570 3.549750 16 O 4.439718 3.434921 3.971333 5.101374 3.852953 17 O 5.454509 4.763766 3.681667 4.128059 4.323040 18 H 1.800914 3.452533 4.218755 2.082684 4.918163 19 H 5.101939 4.663793 2.703059 1.800626 4.045278 11 12 13 14 15 11 C 0.000000 12 H 3.442724 0.000000 13 H 2.183404 2.495266 0.000000 14 H 1.088610 4.307146 2.458346 0.000000 15 S 3.825782 3.734760 4.075495 4.477473 0.000000 16 O 3.582710 4.647411 4.455670 4.058447 1.406433 17 O 4.840630 3.780430 4.877161 5.638016 1.406822 18 H 4.600797 4.921604 6.001571 5.560253 4.785144 19 H 4.879013 2.436793 4.766259 5.937674 4.379562 16 17 18 19 16 O 0.000000 17 O 2.628187 0.000000 18 H 4.696676 4.761304 0.000000 19 H 5.286097 3.793476 3.722450 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): 1.1984002 0.7883589 0.7214477 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 331.4686154862 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -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) = -0.124673255473E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 0.000083344 -0.000028739 0.000074152 2 6 0.000103112 -0.000025867 0.000092561 3 6 0.000161750 -0.000026917 0.000135426 4 6 0.000107247 -0.000020809 0.000073820 5 1 -0.000002603 0.000000502 0.000005172 6 1 0.000002947 -0.000001646 0.000004770 7 6 0.000073961 -0.000025886 0.000084337 8 6 0.000287454 -0.000036032 0.000223560 9 1 -0.000003418 -0.000004697 0.000003784 10 6 0.000278494 -0.000045983 0.000225663 11 6 0.000161382 -0.000022076 0.000145175 12 1 0.000034180 -0.000005570 0.000021074 13 1 0.000032914 -0.000003038 0.000021022 14 1 0.000012225 -0.000001420 0.000012008 15 16 -0.000679792 0.000104641 -0.000609088 16 8 -0.000460475 0.000134561 -0.000425267 17 8 -0.000215812 0.000013970 -0.000103047 18 1 0.000009314 -0.000003085 0.000007291 19 1 0.000013774 -0.000001911 0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679792 RMS 0.000174594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750668 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89862 # 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 2.481471 0.452590 -1.146100 2 6 0 1.721200 -0.089418 -0.180131 3 6 0 1.068826 0.722750 0.881015 4 6 0 1.234992 2.051820 0.985278 5 1 0 1.991865 -2.129816 -0.922238 6 1 0 2.954569 -0.127834 -1.924625 7 6 0 1.494070 -1.545111 -0.147609 8 6 0 0.211752 0.007756 1.843070 9 1 0 1.850839 2.633678 0.314603 10 6 0 0.042358 -1.327912 1.798079 11 6 0 0.705972 -2.128243 0.775887 12 1 0 -0.272090 0.619196 2.605357 13 1 0 -0.583652 -1.854869 2.516404 14 1 0 0.535997 -3.203378 0.792659 15 16 0 -1.919046 0.226244 -0.759477 16 8 0 -1.460919 -0.684934 -1.727825 17 8 0 -2.050549 1.618592 -0.607913 18 1 0 2.680005 1.511104 -1.230547 19 1 0 0.758655 2.653078 1.746012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343459 0.000000 3 C 2.485508 1.487023 0.000000 4 C 2.941772 2.485855 1.343470 0.000000 5 H 2.637925 2.187969 3.498693 4.658064 0.000000 6 H 1.080192 2.136805 3.485848 4.021862 2.437110 7 C 2.441875 1.473665 2.526280 3.780009 1.090747 8 C 3.779502 2.526107 1.473547 2.441521 3.922365 9 H 2.699722 2.770707 2.141031 1.080569 4.923468 10 C 4.217541 2.875012 2.469789 3.674999 3.441475 11 C 3.675205 2.470115 2.875912 4.218606 2.130060 12 H 4.656532 3.497754 2.186810 2.635975 5.012633 13 H 5.304082 3.962381 3.471210 4.573186 4.305014 14 H 4.572719 3.470991 3.963104 5.304979 2.492581 15 S 4.423263 3.699551 3.444577 4.040403 4.568669 16 O 4.144249 3.588298 3.897080 4.703051 3.828626 17 O 4.710457 4.162497 3.570706 3.677054 5.521818 18 H 1.080277 2.141110 2.770577 2.700059 3.718183 19 H 4.021760 3.486803 2.137894 1.080334 5.613950 6 7 8 9 10 6 H 0.000000 7 C 2.701761 0.000000 8 C 4.662290 2.831702 0.000000 9 H 3.722676 4.219384 3.452287 0.000000 10 C 4.876442 2.437282 1.347119 4.600598 0.000000 11 C 4.043586 1.346843 2.438365 4.919288 1.458008 12 H 5.611606 3.922037 1.090433 3.716520 2.131151 13 H 5.935014 3.392617 2.134343 5.560731 1.088836 14 H 4.763622 2.133508 3.394095 6.002380 2.184473 15 S 5.023451 3.893770 3.370651 4.600154 3.578212 16 O 4.454843 3.459617 4.003616 5.113945 3.886549 17 O 5.462137 4.773387 3.704067 4.135488 4.341768 18 H 1.800902 3.452484 4.218939 2.082109 4.918310 19 H 5.101870 4.663842 2.703008 1.800603 4.045253 11 12 13 14 15 11 C 0.000000 12 H 3.442671 0.000000 13 H 2.183406 2.495191 0.000000 14 H 1.088618 4.307082 2.458331 0.000000 15 S 3.845994 3.766827 4.104352 4.494293 0.000000 16 O 3.612082 4.678732 4.489079 4.084492 1.406351 17 O 4.853049 3.806154 4.896741 5.648293 1.406733 18 H 4.600807 4.921842 6.001739 5.560258 4.798337 19 H 4.879031 2.436716 4.766222 5.937721 4.397395 16 17 18 19 16 O 0.000000 17 O 2.628326 0.000000 18 H 4.713504 4.772564 0.000000 19 H 5.304373 3.808247 3.722310 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): 1.1967287 0.7807511 0.7157912 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 331.0428094294 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 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) = -0.125580247560E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.46D-02 Max=2.24D-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=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 0.000077931 -0.000026308 0.000071272 2 6 0.000091342 -0.000023264 0.000086085 3 6 0.000150876 -0.000024029 0.000129786 4 6 0.000098231 -0.000018667 0.000068858 5 1 -0.000005283 0.000001593 0.000004907 6 1 0.000002321 -0.000001269 0.000004647 7 6 0.000054319 -0.000022376 0.000073095 8 6 0.000277279 -0.000032475 0.000215500 9 1 -0.000004745 -0.000005113 0.000004114 10 6 0.000265420 -0.000043223 0.000214842 11 6 0.000141820 -0.000016490 0.000132757 12 1 0.000034299 -0.000005872 0.000019605 13 1 0.000032408 -0.000002608 0.000019431 14 1 0.000010052 -0.000000757 0.000010820 15 16 -0.000614338 0.000089273 -0.000567761 16 8 -0.000428034 0.000127448 -0.000400253 17 8 -0.000206504 0.000009206 -0.000102066 18 1 0.000009339 -0.000003277 0.000007401 19 1 0.000013267 -0.000001791 0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614338 RMS 0.000162061 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285521 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20372 # 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 2.485121 0.451355 -1.142717 2 6 0 1.725405 -0.090470 -0.176200 3 6 0 1.076035 0.721538 0.886903 4 6 0 1.239487 2.051147 0.988588 5 1 0 1.990117 -2.130196 -0.922256 6 1 0 2.956133 -0.128961 -1.922579 7 6 0 1.496545 -1.545897 -0.144619 8 6 0 0.224788 0.005930 1.853642 9 1 0 1.850634 2.633605 0.314145 10 6 0 0.054700 -1.329616 1.808524 11 6 0 0.712347 -2.129324 0.781990 12 1 0 -0.254810 0.616906 2.618961 13 1 0 -0.567401 -1.856951 2.529943 14 1 0 0.541460 -3.204329 0.798372 15 16 0 -1.929671 0.227603 -0.769358 16 8 0 -1.475802 -0.680769 -1.742236 17 8 0 -2.057980 1.619467 -0.611476 18 1 0 2.685398 1.509619 -1.226185 19 1 0 0.765435 2.652272 1.750837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343465 0.000000 3 C 2.485534 1.487019 0.000000 4 C 2.941666 2.485833 1.343471 0.000000 5 H 2.637809 2.187957 3.498713 4.658154 0.000000 6 H 1.080187 2.136823 3.485872 4.021770 2.436960 7 C 2.441823 1.473650 2.526288 3.780074 1.090751 8 C 3.779640 2.526144 1.473534 2.441484 3.922376 9 H 2.699489 2.770687 2.141041 1.080569 4.923611 10 C 4.217657 2.875042 2.469766 3.674993 3.441501 11 C 3.675204 2.470089 2.875881 4.218637 2.130059 12 H 4.656700 3.497793 2.186806 2.635923 5.012633 13 H 5.304206 3.962401 3.471177 4.573166 4.305025 14 H 4.572709 3.470971 3.963085 5.305040 2.492575 15 S 4.436197 3.716529 3.467195 4.057000 4.576825 16 O 4.162936 3.612292 3.923100 4.721606 3.845230 17 O 4.720854 4.174608 3.587962 3.690507 5.526630 18 H 1.080278 2.141107 2.770606 2.699838 3.718070 19 H 4.021692 3.486781 2.137893 1.080324 5.614024 6 7 8 9 10 6 H 0.000000 7 C 2.701712 0.000000 8 C 4.662434 2.831710 0.000000 9 H 3.722477 4.219489 3.452260 0.000000 10 C 4.876578 2.437307 1.347089 4.600616 0.000000 11 C 4.043602 1.346833 2.438332 4.919357 1.458014 12 H 5.611779 3.922033 1.090421 3.716469 2.131092 13 H 5.935166 3.392626 2.134308 5.560732 1.088824 14 H 4.763624 2.133499 3.394060 6.002490 2.184466 15 S 5.032707 3.908268 3.401612 4.610155 3.606680 16 O 4.469795 3.483630 4.036571 5.126301 3.920630 17 O 5.469673 4.782482 3.727109 4.142766 4.360839 18 H 1.800891 3.452439 4.219125 2.081536 4.918464 19 H 5.101803 4.663893 2.702960 1.800579 4.045232 11 12 13 14 15 11 C 0.000000 12 H 3.442620 0.000000 13 H 2.183411 2.495116 0.000000 14 H 1.088626 4.307021 2.458321 0.000000 15 S 3.865494 3.799661 4.133586 4.510258 0.000000 16 O 3.641157 4.711138 4.523285 4.110036 1.406282 17 O 4.865172 3.833050 4.916891 5.658071 1.406654 18 H 4.600826 4.922083 6.001916 5.560271 4.811560 19 H 4.879051 2.436648 4.766188 5.937771 4.415201 16 17 18 19 16 O 0.000000 17 O 2.628429 0.000000 18 H 4.730718 4.784304 0.000000 19 H 5.322957 3.823464 3.722172 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): 1.1950793 0.7732960 0.7102345 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 330.6226602860 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 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) = -0.126427198038E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 0.000072668 -0.000024098 0.000068311 2 6 0.000080563 -0.000021016 0.000080009 3 6 0.000140222 -0.000021385 0.000124111 4 6 0.000089450 -0.000016820 0.000063938 5 1 -0.000007676 0.000002709 0.000004974 6 1 0.000001760 -0.000000902 0.000004552 7 6 0.000037105 -0.000019271 0.000063407 8 6 0.000266651 -0.000029140 0.000206752 9 1 -0.000006008 -0.000005581 0.000004524 10 6 0.000252531 -0.000040813 0.000203604 11 6 0.000124079 -0.000011288 0.000121538 12 1 0.000034307 -0.000006233 0.000017903 13 1 0.000031878 -0.000002195 0.000017714 14 1 0.000008109 -0.000000078 0.000009810 15 16 -0.000550425 0.000074682 -0.000527947 16 8 -0.000399254 0.000121275 -0.000376419 17 8 -0.000197951 0.000005410 -0.000100515 18 1 0.000009255 -0.000003566 0.000007438 19 1 0.000012737 -0.000001692 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550425 RMS 0.000150169 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190253 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50883 # 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 2.488756 0.450129 -1.139239 2 6 0 1.729392 -0.091467 -0.172308 3 6 0 1.083244 0.720372 0.892881 4 6 0 1.243849 2.050531 0.991893 5 1 0 1.987277 -2.130406 -0.922863 6 1 0 2.957527 -0.130068 -1.920532 7 6 0 1.498393 -1.546567 -0.141921 8 6 0 0.238172 0.004119 1.864530 9 1 0 1.850005 2.633613 0.313496 10 6 0 0.067221 -1.331284 1.819197 11 6 0 0.718312 -2.130303 0.787951 12 1 0 -0.236758 0.614583 2.633146 13 1 0 -0.550700 -1.859019 2.543891 14 1 0 0.546247 -3.205137 0.803778 15 16 0 -1.939850 0.228858 -0.779151 16 8 0 -1.490667 -0.676588 -1.756838 17 8 0 -2.065614 1.620185 -0.615234 18 1 0 2.691129 1.508090 -1.221504 19 1 0 0.772249 2.651513 1.755760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343471 0.000000 3 C 2.485560 1.487016 0.000000 4 C 2.941564 2.485813 1.343473 0.000000 5 H 2.637700 2.187947 3.498733 4.658241 0.000000 6 H 1.080183 2.136842 3.485897 4.021681 2.436818 7 C 2.441774 1.473636 2.526297 3.780137 1.090755 8 C 3.779772 2.526179 1.473521 2.441451 3.922387 9 H 2.699266 2.770670 2.141051 1.080570 4.923749 10 C 4.217772 2.875074 2.469747 3.674990 3.441526 11 C 3.675209 2.470067 2.875853 4.218667 2.130059 12 H 4.656862 3.497832 2.186806 2.635879 5.012634 13 H 5.304329 3.962424 3.471147 4.573148 4.305039 14 H 4.572705 3.470954 3.963070 5.305100 2.492569 15 S 4.448728 3.732855 3.489466 4.073209 4.583570 16 O 4.181713 3.636190 3.949370 4.740282 3.860725 17 O 4.731374 4.186646 3.605465 3.704133 5.530596 18 H 1.080279 2.141105 2.770635 2.699627 3.717963 19 H 4.021629 3.486761 2.137892 1.080314 5.614095 6 7 8 9 10 6 H 0.000000 7 C 2.701667 0.000000 8 C 4.662573 2.831718 0.000000 9 H 3.722286 4.219590 3.452238 0.000000 10 C 4.876716 2.437330 1.347063 4.600636 0.000000 11 C 4.043625 1.346823 2.438301 4.919423 1.458019 12 H 5.611947 3.922029 1.090411 3.716428 2.131036 13 H 5.935318 3.392638 2.134276 5.560736 1.088813 14 H 4.763632 2.133490 3.394028 6.002596 2.184461 15 S 5.041416 3.921697 3.432686 4.619494 3.635077 16 O 4.484629 3.507035 4.070203 5.138463 3.955208 17 O 5.477146 4.791084 3.750777 4.149897 4.380252 18 H 1.800880 3.452398 4.219304 2.080989 4.918617 19 H 5.101740 4.663942 2.702918 1.800556 4.045214 11 12 13 14 15 11 C 0.000000 12 H 3.442572 0.000000 13 H 2.183418 2.495042 0.000000 14 H 1.088635 4.306965 2.458316 0.000000 15 S 3.884234 3.833155 4.163121 4.525336 0.000000 16 O 3.669990 4.744615 4.558284 4.135135 1.406226 17 O 4.877021 3.861078 4.937600 5.667376 1.406583 18 H 4.600850 4.922317 6.002090 5.560288 4.824736 19 H 4.879070 2.436593 4.766156 5.937819 4.432890 16 17 18 19 16 O 0.000000 17 O 2.628496 0.000000 18 H 4.748349 4.796533 0.000000 19 H 5.341852 3.839103 3.722044 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): 1.1934611 0.7659975 0.7047800 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 330.2083340957 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 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) = -0.127217382222E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 0.000067569 -0.000022091 0.000065294 2 6 0.000070705 -0.000019088 0.000074286 3 6 0.000129827 -0.000018958 0.000118439 4 6 0.000080925 -0.000015262 0.000059075 5 1 -0.000009794 0.000003843 0.000005317 6 1 0.000001254 -0.000000550 0.000004477 7 6 0.000022109 -0.000016531 0.000055096 8 6 0.000255659 -0.000026014 0.000197422 9 1 -0.000007209 -0.000006094 0.000005006 10 6 0.000239846 -0.000038724 0.000192032 11 6 0.000108001 -0.000006447 0.000111393 12 1 0.000034216 -0.000006644 0.000016001 13 1 0.000031322 -0.000001804 0.000015895 14 1 0.000006379 0.000000612 0.000008960 15 16 -0.000488515 0.000060865 -0.000489853 16 8 -0.000373540 0.000116000 -0.000353361 17 8 -0.000190012 0.000002438 -0.000098490 18 1 0.000009075 -0.000003940 0.000007410 19 1 0.000012184 -0.000001611 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489853 RMS 0.000138915 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502951 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81393 # 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 2.492371 0.448908 -1.135669 2 6 0 1.733159 -0.092411 -0.168457 3 6 0 1.090437 0.719248 0.898937 4 6 0 1.248056 2.049969 0.995183 5 1 0 1.983380 -2.130448 -0.924015 6 1 0 2.958752 -0.131161 -1.918482 7 6 0 1.499626 -1.547124 -0.139495 8 6 0 0.251884 0.002319 1.875705 9 1 0 1.848934 2.633696 0.312657 10 6 0 0.079908 -1.332917 1.830075 11 6 0 0.723873 -2.131182 0.793775 12 1 0 -0.217966 0.612224 2.647868 13 1 0 -0.533570 -1.861079 2.558212 14 1 0 0.550372 -3.205805 0.808895 15 16 0 -1.949526 0.230011 -0.788830 16 8 0 -1.505557 -0.672384 -1.771643 17 8 0 -2.073474 1.620751 -0.619180 18 1 0 2.697179 1.506510 -1.216523 19 1 0 0.779064 2.650799 1.760760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343476 0.000000 3 C 2.485583 1.487014 0.000000 4 C 2.941470 2.485795 1.343475 0.000000 5 H 2.637602 2.187939 3.498752 4.658316 0.000000 6 H 1.080179 2.136860 3.485921 4.021599 2.436691 7 C 2.441730 1.473623 2.526305 3.780193 1.090760 8 C 3.779894 2.526212 1.473510 2.441423 3.922398 9 H 2.699066 2.770656 2.141064 1.080571 4.923871 10 C 4.217880 2.875104 2.469730 3.674987 3.441551 11 C 3.675215 2.470048 2.875826 4.218691 2.130062 12 H 4.657011 3.497868 2.186809 2.635848 5.012636 13 H 5.304443 3.962445 3.471121 4.573133 4.305056 14 H 4.572703 3.470940 3.963056 5.305150 2.492565 15 S 4.460792 3.748465 3.511309 4.088946 4.588877 16 O 4.200617 3.660036 3.975906 4.759088 3.875192 17 O 4.742037 4.198635 3.623220 3.717924 5.533759 18 H 1.080281 2.141104 2.770663 2.699435 3.717868 19 H 4.021573 3.486743 2.137893 1.080305 5.614154 6 7 8 9 10 6 H 0.000000 7 C 2.701628 0.000000 8 C 4.662704 2.831725 0.000000 9 H 3.722111 4.219681 3.452221 0.000000 10 C 4.876848 2.437353 1.347039 4.600655 0.000000 11 C 4.043651 1.346815 2.438273 4.919481 1.458024 12 H 5.612104 3.922027 1.090403 3.716401 2.130982 13 H 5.935463 3.392651 2.134246 5.560741 1.088804 14 H 4.763645 2.133483 3.394000 6.002689 2.184457 15 S 5.049530 3.934017 3.463784 4.628096 3.663333 16 O 4.499393 3.529901 4.104507 5.150445 3.990285 17 O 5.484586 4.799226 3.775058 4.156881 4.400007 18 H 1.800871 3.452362 4.219470 2.080494 4.918761 19 H 5.101683 4.663983 2.702883 1.800533 4.045197 11 12 13 14 15 11 C 0.000000 12 H 3.442527 0.000000 13 H 2.183427 2.494969 0.000000 14 H 1.088644 4.306914 2.458318 0.000000 15 S 3.902170 3.867206 4.192884 4.539498 0.000000 16 O 3.698625 4.779141 4.594062 4.159837 1.406182 17 O 4.888619 3.890198 4.958858 5.676232 1.406522 18 H 4.600874 4.922533 6.002251 5.560307 4.837793 19 H 4.879083 2.436559 4.766129 5.937858 4.450374 16 17 18 19 16 O 0.000000 17 O 2.628530 0.000000 18 H 4.766417 4.809262 0.000000 19 H 5.361055 3.855138 3.721932 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): 1.1918837 0.7588591 0.6994301 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 329.8000258403 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 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) = -0.127953863341E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-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 0.000062642 -0.000020273 0.000062238 2 6 0.000061718 -0.000017446 0.000068891 3 6 0.000119723 -0.000016725 0.000112806 4 6 0.000072680 -0.000013976 0.000054282 5 1 -0.000011655 0.000004984 0.000005893 6 1 0.000000801 -0.000000211 0.000004420 7 6 0.000009123 -0.000014122 0.000048003 8 6 0.000244445 -0.000023102 0.000187663 9 1 -0.000008351 -0.000006653 0.000005554 10 6 0.000227398 -0.000036933 0.000180215 11 6 0.000093463 -0.000001951 0.000102222 12 1 0.000034039 -0.000007102 0.000013931 13 1 0.000030744 -0.000001434 0.000013994 14 1 0.000004844 0.000001310 0.000008250 15 16 -0.000429093 0.000047870 -0.000453744 16 8 -0.000350379 0.000111565 -0.000330760 17 8 -0.000182566 0.000000128 -0.000096071 18 1 0.000008808 -0.000004383 0.000007326 19 1 0.000011618 -0.000001547 0.000004887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453744 RMS 0.000128312 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261203 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11904 # 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 2.495958 0.447685 -1.132015 2 6 0 1.736706 -0.093306 -0.164645 3 6 0 1.097601 0.718164 0.905059 4 6 0 1.252084 2.049458 0.998449 5 1 0 1.978457 -2.130324 -0.925674 6 1 0 2.959813 -0.132246 -1.916426 7 6 0 1.500259 -1.547569 -0.137327 8 6 0 0.265906 0.000529 1.887142 9 1 0 1.847399 2.633850 0.311628 10 6 0 0.092746 -1.334520 1.841138 11 6 0 0.729033 -2.131964 0.799469 12 1 0 -0.198460 0.609826 2.663083 13 1 0 -0.516030 -1.863135 2.572871 14 1 0 0.553847 -3.206334 0.813740 15 16 0 -1.958644 0.231067 -0.798374 16 8 0 -1.520511 -0.668154 -1.786654 17 8 0 -2.081580 1.621172 -0.623313 18 1 0 2.703528 1.504873 -1.211260 19 1 0 0.785845 2.650129 1.765819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343481 0.000000 3 C 2.485605 1.487013 0.000000 4 C 2.941390 2.485777 1.343477 0.000000 5 H 2.637520 2.187933 3.498768 4.658374 0.000000 6 H 1.080177 2.136877 3.485945 4.021526 2.436588 7 C 2.441692 1.473612 2.526311 3.780236 1.090765 8 C 3.779999 2.526240 1.473501 2.441400 3.922410 9 H 2.698898 2.770644 2.141077 1.080573 4.923966 10 C 4.217976 2.875131 2.469714 3.674982 3.441578 11 C 3.675220 2.470029 2.875799 4.218704 2.130066 12 H 4.657139 3.497900 2.186815 2.635835 5.012641 13 H 5.304540 3.962462 3.471096 4.573119 4.305076 14 H 4.572703 3.470927 3.963040 5.305186 2.492564 15 S 4.472329 3.763302 3.532646 4.104131 4.592727 16 O 4.219677 3.683860 4.002712 4.778021 3.888702 17 O 4.752863 4.210596 3.641228 3.731870 5.536158 18 H 1.080283 2.141104 2.770689 2.699273 3.717787 19 H 4.021528 3.486727 2.137893 1.080297 5.614195 6 7 8 9 10 6 H 0.000000 7 C 2.701598 0.000000 8 C 4.662821 2.831732 0.000000 9 H 3.721959 4.219755 3.452209 0.000000 10 C 4.876968 2.437377 1.347017 4.600670 0.000000 11 C 4.043678 1.346808 2.438246 4.919523 1.458030 12 H 5.612242 3.922026 1.090396 3.716390 2.130932 13 H 5.935592 3.392665 2.134219 5.560746 1.088796 14 H 4.763664 2.133477 3.393975 6.002761 2.184456 15 S 5.057001 3.945192 3.494820 4.635886 3.691380 16 O 4.514126 3.552281 4.139468 5.162251 4.025855 17 O 5.492018 4.806940 3.799942 4.163714 4.420104 18 H 1.800862 3.452331 4.219614 2.080080 4.918888 19 H 5.101635 4.664013 2.702857 1.800510 4.045180 11 12 13 14 15 11 C 0.000000 12 H 3.442486 0.000000 13 H 2.183439 2.494900 0.000000 14 H 1.088653 4.306867 2.458325 0.000000 15 S 3.919263 3.901716 4.222809 4.552718 0.000000 16 O 3.727092 4.814686 4.630596 4.184180 1.406149 17 O 4.899988 3.920377 4.980656 5.684664 1.406468 18 H 4.600895 4.922720 6.002389 5.560325 4.850660 19 H 4.879085 2.436550 4.766106 5.937881 4.467569 16 17 18 19 16 O 0.000000 17 O 2.628531 0.000000 18 H 4.784938 4.822496 0.000000 19 H 5.380552 3.871541 3.721843 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): 1.1903567 0.7518840 0.6941870 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 329.3979695644 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 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) = -0.128639594945E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 0.000057898 -0.000018622 0.000059168 2 6 0.000053544 -0.000016065 0.000063807 3 6 0.000109964 -0.000014669 0.000107269 4 6 0.000064748 -0.000012958 0.000049586 5 1 -0.000013282 0.000006124 0.000006663 6 1 0.000000396 0.000000114 0.000004377 7 6 -0.000002047 -0.000012002 0.000041973 8 6 0.000233144 -0.000020393 0.000177614 9 1 -0.000009437 -0.000007254 0.000006160 10 6 0.000215263 -0.000035419 0.000168281 11 6 0.000080351 0.000002217 0.000093934 12 1 0.000033791 -0.000007600 0.000011720 13 1 0.000030151 -0.000001086 0.000012034 14 1 0.000003482 0.000002010 0.000007662 15 16 -0.000372672 0.000035794 -0.000419914 16 8 -0.000329318 0.000107898 -0.000308361 17 8 -0.000175488 -0.000001702 -0.000093331 18 1 0.000008469 -0.000004887 0.000007198 19 1 0.000011043 -0.000001498 0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419914 RMS 0.000118385 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510618 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42414 # 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 2.499512 0.446457 -1.128282 2 6 0 1.740031 -0.094155 -0.160875 3 6 0 1.104722 0.717119 0.911236 4 6 0 1.255907 2.048996 1.001678 5 1 0 1.972539 -2.130032 -0.927803 6 1 0 2.960712 -0.133329 -1.914363 7 6 0 1.500305 -1.547905 -0.135399 8 6 0 0.280220 -0.001258 1.898815 9 1 0 1.845377 2.634071 0.310409 10 6 0 0.105723 -1.336096 1.852363 11 6 0 0.733797 -2.132650 0.805034 12 1 0 -0.178268 0.607384 2.678748 13 1 0 -0.498100 -1.865194 2.587832 14 1 0 0.556683 -3.206726 0.818327 15 16 0 -1.967159 0.232032 -0.807768 16 8 0 -1.535553 -0.663896 -1.801860 17 8 0 -2.089952 1.621455 -0.627625 18 1 0 2.710156 1.503172 -1.205732 19 1 0 0.792556 2.649499 1.770916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343484 0.000000 3 C 2.485625 1.487012 0.000000 4 C 2.941329 2.485759 1.343478 0.000000 5 H 2.637458 2.187929 3.498777 4.658404 0.000000 6 H 1.080176 2.136894 3.485968 4.021467 2.436516 7 C 2.441661 1.473603 2.526314 3.780260 1.090771 8 C 3.780082 2.526262 1.473493 2.441385 3.922422 9 H 2.698774 2.770636 2.141091 1.080574 4.924025 10 C 4.218052 2.875153 2.469698 3.674974 3.441607 11 C 3.675221 2.470009 2.875768 4.218700 2.130074 12 H 4.657239 3.497925 2.186825 2.635843 5.012646 13 H 5.304612 3.962473 3.471073 4.573107 4.305100 14 H 4.572703 3.470914 3.963021 5.305199 2.492567 15 S 4.483286 3.777317 3.553412 4.118689 4.595103 16 O 4.238908 3.707680 4.029782 4.797068 3.901312 17 O 4.763870 4.222551 3.659489 3.745957 5.537832 18 H 1.080285 2.141103 2.770713 2.699152 3.717727 19 H 4.021498 3.486712 2.137894 1.080290 5.614211 6 7 8 9 10 6 H 0.000000 7 C 2.701578 0.000000 8 C 4.662918 2.831740 0.000000 9 H 3.721839 4.219804 3.452204 0.000000 10 C 4.877072 2.437400 1.346997 4.600679 0.000000 11 C 4.043705 1.346802 2.438221 4.919542 1.458037 12 H 5.612354 3.922027 1.090390 3.716400 2.130886 13 H 5.935696 3.392680 2.134194 5.560749 1.088789 14 H 4.763687 2.133472 3.393952 6.002801 2.184456 15 S 5.063788 3.955194 3.525724 4.642794 3.719161 16 O 4.528858 3.574213 4.175060 5.173873 4.061895 17 O 5.499469 4.814257 3.825417 4.170385 4.440545 18 H 1.800853 3.452307 4.219729 2.079773 4.918989 19 H 5.101599 4.664026 2.702842 1.800486 4.045163 11 12 13 14 15 11 C 0.000000 12 H 3.442448 0.000000 13 H 2.183454 2.494834 0.000000 14 H 1.088662 4.306826 2.458337 0.000000 15 S 3.935481 3.936598 4.252833 4.564977 0.000000 16 O 3.755407 4.851208 4.667850 4.208184 1.406127 17 O 4.911148 3.951579 5.002987 5.692695 1.406423 18 H 4.600910 4.922866 6.002493 5.560341 4.863275 19 H 4.879070 2.436574 4.766088 5.937881 4.484393 16 17 18 19 16 O 0.000000 17 O 2.628501 0.000000 18 H 4.803915 4.836241 0.000000 19 H 5.400316 3.888281 3.721785 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): 1.1888900 0.7450756 0.6890528 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 329.0024471006 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 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) = -0.129277478049E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 0.000053356 -0.000017124 0.000056116 2 6 0.000046130 -0.000014918 0.000059013 3 6 0.000100584 -0.000012770 0.000101874 4 6 0.000057162 -0.000012198 0.000045018 5 1 -0.000014695 0.000007258 0.000007597 6 1 0.000000037 0.000000425 0.000004344 7 6 -0.000011585 -0.000010142 0.000036863 8 6 0.000221890 -0.000017883 0.000167414 9 1 -0.000010469 -0.000007899 0.000006823 10 6 0.000203522 -0.000034175 0.000156338 11 6 0.000068560 0.000006080 0.000086470 12 1 0.000033492 -0.000008134 0.000009398 13 1 0.000029556 -0.000000763 0.000010035 14 1 0.000002286 0.000002712 0.000007186 15 16 -0.000319751 0.000024774 -0.000388606 16 8 -0.000309949 0.000104906 -0.000286013 17 8 -0.000168666 -0.000003247 -0.000090335 18 1 0.000008071 -0.000005441 0.000007031 19 1 0.000010468 -0.000001460 0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388606 RMS 0.000109156 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022294740 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72924 # 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 2.503026 0.445218 -1.124476 2 6 0 1.743132 -0.094960 -0.157147 3 6 0 1.111786 0.716108 0.917457 4 6 0 1.259502 2.048577 1.004860 5 1 0 1.965652 -2.129572 -0.930368 6 1 0 2.961451 -0.134413 -1.912291 7 6 0 1.499775 -1.548132 -0.133699 8 6 0 0.294811 -0.003044 1.910700 9 1 0 1.842844 2.634354 0.308999 10 6 0 0.118830 -1.337652 1.863730 11 6 0 0.738171 -2.133243 0.810475 12 1 0 -0.157413 0.604892 2.694822 13 1 0 -0.479794 -1.867264 2.603060 14 1 0 0.558892 -3.206983 0.822670 15 16 0 -1.975033 0.232915 -0.816999 16 8 0 -1.550697 -0.659613 -1.817243 17 8 0 -2.098601 1.621608 -0.632111 18 1 0 2.717043 1.501400 -1.199957 19 1 0 0.799164 2.648906 1.776033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343486 0.000000 3 C 2.485643 1.487012 0.000000 4 C 2.941290 2.485742 1.343478 0.000000 5 H 2.637422 2.187929 3.498777 4.658400 0.000000 6 H 1.080175 2.136911 3.485989 4.021424 2.436483 7 C 2.441638 1.473595 2.526311 3.780260 1.090777 8 C 3.780138 2.526277 1.473486 2.441378 3.922435 9 H 2.698705 2.770630 2.141106 1.080576 4.924034 10 C 4.218103 2.875167 2.469681 3.674961 3.441638 11 C 3.675216 2.469988 2.875732 4.218672 2.130084 12 H 4.657302 3.497941 2.186838 2.635877 5.012654 13 H 5.304650 3.962475 3.471051 4.573096 4.305128 14 H 4.572702 3.470901 3.962994 5.305183 2.492574 15 S 4.493620 3.790470 3.573550 4.132555 4.595998 16 O 4.258314 3.731496 4.057093 4.816199 3.913060 17 O 4.775069 4.234515 3.677999 3.760164 5.538815 18 H 1.080288 2.141103 2.770736 2.699083 3.717692 19 H 4.021484 3.486698 2.137894 1.080283 5.614192 6 7 8 9 10 6 H 0.000000 7 C 2.701571 0.000000 8 C 4.662991 2.831749 0.000000 9 H 3.721758 4.219819 3.452205 0.000000 10 C 4.877152 2.437424 1.346979 4.600678 0.000000 11 C 4.043730 1.346797 2.438198 4.919529 1.458045 12 H 5.612430 3.922029 1.090385 3.716436 2.130844 13 H 5.935767 3.392697 2.134172 5.560748 1.088783 14 H 4.763715 2.133469 3.393932 6.002800 2.184459 15 S 5.069859 3.964003 3.556432 4.648759 3.746632 16 O 4.543605 3.595715 4.211240 5.185291 4.098368 17 O 5.506959 4.821201 3.851469 4.176881 4.461328 18 H 1.800845 3.452289 4.219804 2.079605 4.919055 19 H 5.101577 4.664017 2.702840 1.800463 4.045143 11 12 13 14 15 11 C 0.000000 12 H 3.442414 0.000000 13 H 2.183471 2.494775 0.000000 14 H 1.088672 4.306789 2.458355 0.000000 15 S 3.950804 3.971774 4.282907 4.576263 0.000000 16 O 3.783570 4.888654 4.705777 4.231855 1.406114 17 O 4.922117 3.983768 5.025843 5.700346 1.406385 18 H 4.600914 4.922959 6.002550 5.560351 4.875581 19 H 4.879034 2.436638 4.766077 5.937850 4.500776 16 17 18 19 16 O 0.000000 17 O 2.628442 0.000000 18 H 4.823342 4.850498 0.000000 19 H 5.420311 3.905322 3.721766 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): 1.1874936 0.7384368 0.6840292 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 328.6137822014 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 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) = -0.129870377795E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000049026 -0.000015757 0.000053107 2 6 0.000039439 -0.000013979 0.000054501 3 6 0.000091626 -0.000011007 0.000096671 4 6 0.000049962 -0.000011691 0.000040606 5 1 -0.000015913 0.000008381 0.000008664 6 1 -0.000000282 0.000000722 0.000004316 7 6 -0.000019668 -0.000008522 0.000032562 8 6 0.000210821 -0.000015562 0.000157191 9 1 -0.000011451 -0.000008586 0.000007540 10 6 0.000192241 -0.000033181 0.000144498 11 6 0.000058005 0.000009657 0.000079764 12 1 0.000033154 -0.000008704 0.000006991 13 1 0.000028968 -0.000000462 0.000008013 14 1 0.000001240 0.000003412 0.000006808 15 16 -0.000270773 0.000014983 -0.000360004 16 8 -0.000291912 0.000102466 -0.000263634 17 8 -0.000162001 -0.000004701 -0.000087143 18 1 0.000007622 -0.000006037 0.000006835 19 1 0.000009898 -0.000001434 0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360004 RMS 0.000100642 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026663129 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03435 # 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 2.506492 0.443965 -1.120604 2 6 0 1.746009 -0.095725 -0.153465 3 6 0 1.118780 0.715129 0.923710 4 6 0 1.262843 2.048198 1.007986 5 1 0 1.957823 -2.128943 -0.933336 6 1 0 2.962032 -0.135504 -1.910211 7 6 0 1.498682 -1.548253 -0.132214 8 6 0 0.309666 -0.004838 1.922773 9 1 0 1.839774 2.634693 0.307398 10 6 0 0.132058 -1.339192 1.875219 11 6 0 0.742159 -2.133747 0.815793 12 1 0 -0.135916 0.602342 2.711266 13 1 0 -0.461126 -1.869353 2.618523 14 1 0 0.560486 -3.207108 0.826780 15 16 0 -1.982241 0.233728 -0.826063 16 8 0 -1.565942 -0.655308 -1.832769 17 8 0 -2.107538 1.621641 -0.636763 18 1 0 2.724171 1.499552 -1.193951 19 1 0 0.805633 2.648344 1.781152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343487 0.000000 3 C 2.485658 1.487013 0.000000 4 C 2.941280 2.485724 1.343477 0.000000 5 H 2.637416 2.187931 3.498766 4.658352 0.000000 6 H 1.080176 2.136926 3.486010 4.021403 2.436498 7 C 2.441624 1.473588 2.526302 3.780230 1.090783 8 C 3.780161 2.526283 1.473480 2.441380 3.922449 9 H 2.698702 2.770626 2.141121 1.080578 4.923981 10 C 4.218121 2.875171 2.469661 3.674940 3.441672 11 C 3.675201 2.469962 2.875688 4.218616 2.130098 12 H 4.657320 3.497945 2.186856 2.635941 5.012663 13 H 5.304646 3.962464 3.471028 4.573085 4.305160 14 H 4.572699 3.470886 3.962957 5.305128 2.492589 15 S 4.503297 3.802733 3.593019 4.145674 4.595414 16 O 4.277885 3.755292 4.084606 4.835376 3.923965 17 O 4.786470 4.246498 3.696751 3.774469 5.539134 18 H 1.080290 2.141102 2.770756 2.699078 3.717686 19 H 4.021492 3.486684 2.137894 1.080278 5.614131 6 7 8 9 10 6 H 0.000000 7 C 2.701579 0.000000 8 C 4.663034 2.831760 0.000000 9 H 3.721726 4.219792 3.452215 0.000000 10 C 4.877202 2.437449 1.346963 4.600665 0.000000 11 C 4.043750 1.346792 2.438178 4.919476 1.458055 12 H 5.612464 3.922034 1.090381 3.716501 2.130808 13 H 5.935796 3.392714 2.134152 5.560743 1.088778 14 H 4.763748 2.133467 3.393913 6.002747 2.184464 15 S 5.075190 3.971613 3.586901 4.653726 3.773760 16 O 4.558371 3.616788 4.247955 5.196473 4.135224 17 O 5.514505 4.827797 3.878084 4.183179 4.482452 18 H 1.800837 3.452278 4.219833 2.079604 4.919077 19 H 5.101571 4.663981 2.702853 1.800440 4.045120 11 12 13 14 15 11 C 0.000000 12 H 3.442385 0.000000 13 H 2.183491 2.494722 0.000000 14 H 1.088682 4.306759 2.458378 0.000000 15 S 3.965222 4.007180 4.312994 4.586579 0.000000 16 O 3.811560 4.926958 4.744315 4.255182 1.406111 17 O 4.932913 4.016910 5.049218 5.707637 1.406355 18 H 4.600902 4.922987 6.002549 5.560353 4.887532 19 H 4.878970 2.436750 4.766073 5.937781 4.516657 16 17 18 19 16 O 0.000000 17 O 2.628356 0.000000 18 H 4.843200 4.865262 0.000000 19 H 5.440489 3.922627 3.721794 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): 1.1861774 0.7319696 0.6791175 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 328.2323257192 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 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) = -0.130421108306E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 0.000044909 -0.000014512 0.000050159 2 6 0.000033418 -0.000013225 0.000050252 3 6 0.000083126 -0.000009364 0.000091707 4 6 0.000043177 -0.000011425 0.000036380 5 1 -0.000016957 0.000009492 0.000009844 6 1 -0.000000563 0.000001007 0.000004295 7 6 -0.000026456 -0.000007114 0.000028963 8 6 0.000200033 -0.000013423 0.000147049 9 1 -0.000012386 -0.000009316 0.000008311 10 6 0.000181490 -0.000032422 0.000132859 11 6 0.000048608 0.000012965 0.000073758 12 1 0.000032793 -0.000009302 0.000004518 13 1 0.000028398 -0.000000182 0.000005985 14 1 0.000000331 0.000004110 0.000006521 15 16 -0.000226128 0.000006604 -0.000334131 16 8 -0.000274868 0.000100394 -0.000241282 17 8 -0.000155401 -0.000006208 -0.000083813 18 1 0.000007134 -0.000006663 0.000006618 19 1 0.000009342 -0.000001417 0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334131 RMS 0.000092841 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031744175 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33945 # 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 2.509905 0.442693 -1.116673 2 6 0 1.748660 -0.096452 -0.149831 3 6 0 1.125693 0.714177 0.929985 4 6 0 1.265906 2.047854 1.011047 5 1 0 1.949076 -2.128143 -0.936681 6 1 0 2.962456 -0.136604 -1.908125 7 6 0 1.497037 -1.548269 -0.130934 8 6 0 0.324775 -0.006645 1.935012 9 1 0 1.836142 2.635082 0.305606 10 6 0 0.145402 -1.340725 1.886809 11 6 0 0.745769 -2.134165 0.820990 12 1 0 -0.113793 0.599726 2.728042 13 1 0 -0.442103 -1.871473 2.634188 14 1 0 0.561478 -3.207102 0.830670 15 16 0 -1.988773 0.234485 -0.834965 16 8 0 -1.581277 -0.650991 -1.848395 17 8 0 -2.116765 1.621563 -0.641571 18 1 0 2.731520 1.497620 -1.187731 19 1 0 0.811932 2.647809 1.786258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343486 0.000000 3 C 2.485670 1.487014 0.000000 4 C 2.941304 2.485706 1.343475 0.000000 5 H 2.637446 2.187937 3.498740 4.658252 0.000000 6 H 1.080178 2.136939 3.486029 4.021406 2.436569 7 C 2.441621 1.473582 2.526283 3.780164 1.090789 8 C 3.780143 2.526279 1.473476 2.441394 3.922465 9 H 2.698778 2.770623 2.141137 1.080580 4.923855 10 C 4.218099 2.875162 2.469636 3.674909 3.441710 11 C 3.675175 2.469931 2.875634 4.218524 2.130116 12 H 4.657283 3.497935 2.186877 2.636041 5.012673 13 H 5.304590 3.962437 3.471005 4.573073 4.305197 14 H 4.572692 3.470869 3.962906 5.305027 2.492611 15 S 4.512295 3.814096 3.611793 4.158005 4.593366 16 O 4.297595 3.779036 4.112269 4.854546 3.934030 17 O 4.798075 4.258508 3.715733 3.788844 5.538813 18 H 1.080293 2.141101 2.770773 2.699149 3.717714 19 H 4.021524 3.486670 2.137892 1.080274 5.614019 6 7 8 9 10 6 H 0.000000 7 C 2.701603 0.000000 8 C 4.663041 2.831773 0.000000 9 H 3.721751 4.219714 3.452233 0.000000 10 C 4.877215 2.437474 1.346948 4.600636 0.000000 11 C 4.043763 1.346788 2.438159 4.919375 1.458066 12 H 5.612445 3.922040 1.090378 3.716600 2.130776 13 H 5.935773 3.392732 2.134135 5.560731 1.088775 14 H 4.763785 2.133467 3.393895 6.002631 2.184471 15 S 5.079768 3.978032 3.617101 4.657654 3.800532 16 O 4.573146 3.637416 4.285135 5.207374 4.172398 17 O 5.522118 4.834061 3.905248 4.189252 4.503916 18 H 1.800829 3.452275 4.219805 2.079802 4.919045 19 H 5.101586 4.663911 2.702883 1.800416 4.045093 11 12 13 14 15 11 C 0.000000 12 H 3.442361 0.000000 13 H 2.183514 2.494678 0.000000 14 H 1.088693 4.306734 2.458406 0.000000 15 S 3.978744 4.042767 4.343071 4.595937 0.000000 16 O 3.839344 4.966042 4.783392 4.278141 1.406115 17 O 4.943549 4.050967 5.073104 5.714585 1.406332 18 H 4.600872 4.922935 6.002477 5.560344 4.899093 19 H 4.878872 2.436917 4.766078 5.937664 4.531985 16 17 18 19 16 O 0.000000 17 O 2.628245 0.000000 18 H 4.863457 4.880524 0.000000 19 H 5.460790 3.940152 3.721876 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): 1.1849509 0.7256755 0.6743180 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 327.8584358394 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 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) = -0.130932399010E-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 0.000041009 -0.000013369 0.000047288 2 6 0.000028023 -0.000012638 0.000046266 3 6 0.000075089 -0.000007822 0.000087002 4 6 0.000036853 -0.000011395 0.000032377 5 1 -0.000017848 0.000010589 0.000011119 6 1 -0.000000811 0.000001279 0.000004278 7 6 -0.000032094 -0.000005900 0.000025974 8 6 0.000189613 -0.000011446 0.000137069 9 1 -0.000013275 -0.000010091 0.000009134 10 6 0.000171311 -0.000031889 0.000121490 11 6 0.000040293 0.000016030 0.000068415 12 1 0.000032419 -0.000009925 0.000001998 13 1 0.000027856 0.000000080 0.000003959 14 1 -0.000000450 0.000004803 0.000006313 15 16 -0.000186094 -0.000000193 -0.000310911 16 8 -0.000258523 0.000098509 -0.000219070 17 8 -0.000148794 -0.000007901 -0.000080407 18 1 0.000006615 -0.000007314 0.000006386 19 1 0.000008806 -0.000001408 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310911 RMS 0.000085731 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037571737 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64455 # 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 2.513256 0.441399 -1.112692 2 6 0 1.751085 -0.097144 -0.146249 3 6 0 1.132515 0.713247 0.936273 4 6 0 1.268673 2.047536 1.014037 5 1 0 1.939435 -2.127168 -0.940375 6 1 0 2.962721 -0.137716 -1.906037 7 6 0 1.494853 -1.548181 -0.129849 8 6 0 0.340129 -0.008474 1.947395 9 1 0 1.831925 2.635514 0.303625 10 6 0 0.158860 -1.342259 1.898484 11 6 0 0.749010 -2.134500 0.826069 12 1 0 -0.091060 0.597034 2.745113 13 1 0 -0.422729 -1.873635 2.650027 14 1 0 0.561885 -3.206969 0.834351 15 16 0 -1.994630 0.235201 -0.843714 16 8 0 -1.596673 -0.646672 -1.864067 17 8 0 -2.126279 1.621386 -0.646526 18 1 0 2.739069 1.495598 -1.181313 19 1 0 0.818031 2.647293 1.791339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343483 0.000000 3 C 2.485680 1.487016 0.000000 4 C 2.941367 2.485687 1.343471 0.000000 5 H 2.637518 2.187947 3.498698 4.658090 0.000000 6 H 1.080180 2.136951 3.486046 4.021437 2.436706 7 C 2.441629 1.473578 2.526254 3.780055 1.090794 8 C 3.780079 2.526263 1.473473 2.441419 3.922482 9 H 2.698945 2.770622 2.141152 1.080582 4.923641 10 C 4.218032 2.875139 2.469606 3.674866 3.441751 11 C 3.675134 2.469894 2.875566 4.218389 2.130138 12 H 4.657182 3.497907 2.186902 2.636182 5.012685 13 H 5.304474 3.962391 3.470979 4.573061 4.305239 14 H 4.572681 3.470848 3.962840 5.304872 2.492642 15 S 4.520608 3.824563 3.629864 4.169525 4.589880 16 O 4.317404 3.802678 4.140018 4.873648 3.943239 17 O 4.809882 4.270547 3.734931 3.803258 5.537873 18 H 1.080295 2.141098 2.770787 2.699308 3.717782 19 H 4.021585 3.486656 2.137889 1.080270 5.613848 6 7 8 9 10 6 H 0.000000 7 C 2.701646 0.000000 8 C 4.663006 2.831789 0.000000 9 H 3.721842 4.219576 3.452262 0.000000 10 C 4.877185 2.437501 1.346934 4.600587 0.000000 11 C 4.043768 1.346785 2.438143 4.919216 1.458080 12 H 5.612364 3.922049 1.090375 3.716737 2.130750 13 H 5.935689 3.392749 2.134120 5.560710 1.088772 14 H 4.763827 2.133469 3.393879 6.002440 2.184480 15 S 5.083593 3.983283 3.647021 4.660516 3.826950 16 O 4.587905 3.657562 4.322701 5.217942 4.209813 17 O 5.529804 4.840011 3.932942 4.195071 4.525718 18 H 1.800822 3.452281 4.219711 2.080231 4.918949 19 H 5.101623 4.663802 2.702932 1.800393 4.045059 11 12 13 14 15 11 C 0.000000 12 H 3.442343 0.000000 13 H 2.183540 2.494645 0.000000 14 H 1.088703 4.306715 2.458439 0.000000 15 S 3.991392 4.078502 4.373132 4.604368 0.000000 16 O 3.866871 5.005818 4.822927 4.300692 1.406126 17 O 4.954039 4.085906 5.097500 5.721209 1.406316 18 H 4.600818 4.922791 6.002322 5.560321 4.910242 19 H 4.878734 2.437148 4.766090 5.937493 4.546730 16 17 18 19 16 O 0.000000 17 O 2.628113 0.000000 18 H 4.884070 4.896267 0.000000 19 H 5.481149 3.957857 3.722022 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): 1.1838234 0.7195543 0.6696300 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 327.4924459387 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\js5515altexoIRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 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) = -0.131406852725E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 0.000037317 -0.000012311 0.000044501 2 6 0.000023213 -0.000012194 0.000042515 3 6 0.000067537 -0.000006382 0.000082585 4 6 0.000031006 -0.000011578 0.000028615 5 1 -0.000018605 0.000011673 0.000012474 6 1 -0.000001029 0.000001543 0.000004268 7 6 -0.000036696 -0.000004875 0.000023540 8 6 0.000179613 -0.000009623 0.000127298 9 1 -0.000014119 -0.000010905 0.000010006 10 6 0.000161716 -0.000031562 0.000110447 11 6 0.000032992 0.000018875 0.000063674 12 1 0.000032035 -0.000010560 -0.000000532 13 1 0.000027344 0.000000328 0.000001940 14 1 -0.000001116 0.000005490 0.000006173 15 16 -0.000150832 -0.000005266 -0.000290128 16 8 -0.000242617 0.000096570 -0.000197211 17 8 -0.000142130 -0.000009831 -0.000076973 18 1 0.000006069 -0.000007984 0.000006139 19 1 0.000008303 -0.000001408 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290128 RMS 0.000079272 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044137660 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94966 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94966 2 -0.02263 -14.64455 3 -0.02258 -14.33945 4 -0.02252 -14.03435 5 -0.02246 -13.72924 6 -0.02240 -13.42414 7 -0.02233 -13.11904 8 -0.02226 -12.81393 9 -0.02218 -12.50883 10 -0.02209 -12.20372 11 -0.02200 -11.89862 12 -0.02191 -11.59351 13 -0.02180 -11.28841 14 -0.02169 -10.98330 15 -0.02157 -10.67820 16 -0.02144 -10.37310 17 -0.02131 -10.06799 18 -0.02116 -9.76289 19 -0.02100 -9.45778 20 -0.02083 -9.15267 21 -0.02064 -8.84756 22 -0.02044 -8.54245 23 -0.02022 -8.23734 24 -0.01998 -7.93223 25 -0.01972 -7.62711 26 -0.01944 -7.32200 27 -0.01913 -7.01690 28 -0.01879 -6.71180 29 -0.01843 -6.40670 30 -0.01803 -6.10162 31 -0.01759 -5.79653 32 -0.01712 -5.49145 33 -0.01659 -5.18637 34 -0.01602 -4.88128 35 -0.01540 -4.57618 36 -0.01471 -4.27108 37 -0.01396 -3.96598 38 -0.01314 -3.66086 39 -0.01224 -3.35575 40 -0.01126 -3.05063 41 -0.01020 -2.74551 42 -0.00906 -2.44040 43 -0.00783 -2.13530 44 -0.00653 -1.83020 45 -0.00518 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.61000 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00470 0.91520 54 -0.00847 1.22029 55 -0.01300 1.52537 56 -0.01786 1.83041 57 -0.02262 2.13535 58 -0.02692 2.44005 59 -0.03054 2.74436 60 -0.03346 3.04846 61 -0.03574 3.35261 62 -0.03745 3.65645 63 -0.03871 3.95979 64 -0.03964 4.26335 65 -0.04035 4.56742 66 -0.04090 4.87180 67 -0.04131 5.17642 68 -0.04161 5.48120 69 -0.04179 5.78588 70 -0.04188 6.08695 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513256 0.441399 -1.112692 2 6 0 1.751085 -0.097144 -0.146249 3 6 0 1.132515 0.713247 0.936273 4 6 0 1.268673 2.047536 1.014037 5 1 0 1.939435 -2.127168 -0.940375 6 1 0 2.962721 -0.137716 -1.906037 7 6 0 1.494853 -1.548181 -0.129849 8 6 0 0.340129 -0.008474 1.947395 9 1 0 1.831925 2.635514 0.303625 10 6 0 0.158860 -1.342259 1.898484 11 6 0 0.749010 -2.134500 0.826069 12 1 0 -0.091060 0.597034 2.745113 13 1 0 -0.422729 -1.873635 2.650027 14 1 0 0.561885 -3.206969 0.834351 15 16 0 -1.994630 0.235201 -0.843714 16 8 0 -1.596673 -0.646672 -1.864067 17 8 0 -2.126279 1.621386 -0.646526 18 1 0 2.739069 1.495598 -1.181313 19 1 0 0.818031 2.647293 1.791339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343483 0.000000 3 C 2.485680 1.487016 0.000000 4 C 2.941367 2.485687 1.343471 0.000000 5 H 2.637518 2.187947 3.498698 4.658090 0.000000 6 H 1.080180 2.136951 3.486046 4.021437 2.436706 7 C 2.441629 1.473578 2.526254 3.780055 1.090794 8 C 3.780079 2.526263 1.473473 2.441419 3.922482 9 H 2.698945 2.770622 2.141152 1.080582 4.923641 10 C 4.218032 2.875139 2.469606 3.674866 3.441751 11 C 3.675134 2.469894 2.875566 4.218389 2.130138 12 H 4.657182 3.497907 2.186902 2.636182 5.012685 13 H 5.304474 3.962391 3.470979 4.573061 4.305239 14 H 4.572681 3.470848 3.962840 5.304872 2.492642 15 S 4.520608 3.824563 3.629864 4.169525 4.589880 16 O 4.317404 3.802678 4.140018 4.873648 3.943239 17 O 4.809882 4.270547 3.734931 3.803258 5.537873 18 H 1.080295 2.141098 2.770787 2.699308 3.717782 19 H 4.021585 3.486656 2.137889 1.080270 5.613848 6 7 8 9 10 6 H 0.000000 7 C 2.701646 0.000000 8 C 4.663006 2.831789 0.000000 9 H 3.721842 4.219576 3.452262 0.000000 10 C 4.877185 2.437501 1.346934 4.600587 0.000000 11 C 4.043768 1.346785 2.438143 4.919216 1.458080 12 H 5.612364 3.922049 1.090375 3.716737 2.130750 13 H 5.935689 3.392749 2.134120 5.560710 1.088772 14 H 4.763827 2.133469 3.393879 6.002440 2.184480 15 S 5.083593 3.983283 3.647021 4.660516 3.826950 16 O 4.587905 3.657562 4.322701 5.217942 4.209813 17 O 5.529804 4.840011 3.932942 4.195071 4.525718 18 H 1.800822 3.452281 4.219711 2.080231 4.918949 19 H 5.101623 4.663802 2.702932 1.800393 4.045059 11 12 13 14 15 11 C 0.000000 12 H 3.442343 0.000000 13 H 2.183540 2.494645 0.000000 14 H 1.088703 4.306715 2.458439 0.000000 15 S 3.991392 4.078502 4.373132 4.604368 0.000000 16 O 3.866871 5.005818 4.822927 4.300692 1.406126 17 O 4.954039 4.085906 5.097500 5.721209 1.406316 18 H 4.600818 4.922791 6.002322 5.560321 4.910242 19 H 4.878734 2.437148 4.766090 5.937493 4.546730 16 17 18 19 16 O 0.000000 17 O 2.628113 0.000000 18 H 4.884070 4.896267 0.000000 19 H 5.481149 3.957857 3.722022 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): 1.1838234 0.7195543 0.6696300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 1 1 C 1S 0.00172 -0.00138 0.18628 -0.33610 0.30354 2 1PX -0.00117 0.00062 -0.06111 0.06357 -0.04863 3 1PY -0.00026 0.00069 -0.03842 0.00858 -0.08676 4 1PZ 0.00067 -0.00040 0.07839 -0.08868 0.04898 5 2 C 1S 0.00469 -0.00338 0.38869 -0.30510 0.30415 6 1PX -0.00237 0.00076 -0.04049 -0.06636 0.08185 7 1PY 0.00025 0.00158 -0.01821 -0.15876 -0.11531 8 1PZ 0.00030 0.00033 0.05296 0.05945 -0.14584 9 3 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30360 10 1PX -0.00222 -0.00114 -0.00399 -0.07916 0.08647 11 1PY -0.00084 0.00194 -0.06723 -0.14237 -0.11092 12 1PZ -0.00151 0.00051 -0.01135 0.08616 -0.14902 13 4 C 1S 0.00250 0.00183 0.18886 -0.33444 -0.30809 14 1PX -0.00093 -0.00080 -0.00888 -0.01046 0.03946 15 1PY -0.00155 -0.00038 -0.10681 0.10192 0.09671 16 1PZ -0.00063 -0.00007 -0.00977 0.03636 -0.03752 17 5 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 18 6 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 19 7 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 20 1PX -0.00137 0.00172 -0.04704 -0.09405 0.01373 21 1PY 0.00139 -0.00058 0.06679 -0.11805 0.03232 22 1PZ 0.00047 -0.00060 0.08564 0.10952 -0.01148 23 8 C 1S 0.00440 -0.00017 0.35448 0.14072 -0.37599 24 1PX -0.00049 -0.00068 0.04817 -0.04999 -0.01432 25 1PY -0.00004 0.00194 -0.06262 -0.18044 -0.03403 26 1PZ -0.00254 0.00016 -0.08867 0.03091 0.01608 27 9 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 28 10 C 1S 0.00315 -0.00306 0.33849 0.37254 -0.16793 29 1PX 0.00002 -0.00056 0.06434 0.03433 0.01688 30 1PY 0.00135 0.00049 0.07221 -0.00725 -0.13584 31 1PZ -0.00158 0.00154 -0.08005 -0.05437 -0.05633 32 11 C 1S 0.00286 -0.00513 0.33346 0.36338 0.18081 33 1PX -0.00033 0.00024 0.02647 -0.01509 0.08288 34 1PY 0.00170 -0.00158 0.12205 0.05668 0.00685 35 1PZ -0.00054 0.00110 -0.00943 0.03605 -0.12036 36 12 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17455 37 13 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 38 14 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 39 15 S 1S 0.63514 0.00094 -0.00405 0.00173 -0.00085 40 1PX 0.05471 -0.09964 0.00615 -0.00123 -0.00239 41 1PY 0.10317 0.42725 0.00026 0.00010 0.00266 42 1PZ -0.16982 0.22911 0.00889 0.00239 -0.00213 43 1D 0 -0.01439 -0.05050 -0.00026 -0.00029 -0.00056 44 1D+1 -0.02639 0.02178 0.00068 0.00012 -0.00007 45 1D-1 0.07706 -0.03635 -0.00137 -0.00014 -0.00022 46 1D+2 -0.08032 -0.03724 0.00106 -0.00038 -0.00050 47 1D-2 -0.03493 0.00926 0.00053 -0.00018 -0.00018 48 16 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00300 49 1PX -0.06808 0.05412 0.00350 0.00005 0.00058 50 1PY 0.18495 -0.09794 -0.00324 -0.00079 -0.00036 51 1PZ 0.16960 -0.14058 -0.00127 0.00036 -0.00076 52 17 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00585 53 1PX 0.03346 0.01074 0.00172 -0.00076 -0.00117 54 1PY -0.24936 -0.17999 0.00140 -0.00127 -0.00101 55 1PZ -0.06372 -0.00829 0.00209 0.00003 -0.00147 56 18 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 57 19 H 1S 0.00092 0.00101 0.06277 -0.11326 -0.13942 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 1 1 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 2 1PX -0.01933 0.04732 0.09758 -0.00190 0.11602 3 1PY -0.02551 0.08472 -0.04909 -0.00207 0.14193 4 1PZ 0.02211 -0.04795 -0.15219 0.00461 -0.13114 5 2 C 1S 0.14645 -0.16436 -0.22530 0.00611 -0.19660 6 1PX 0.10940 0.12878 0.11574 0.00108 0.02311 7 1PY 0.08554 0.16479 -0.19667 -0.00121 0.19772 8 1PZ -0.13545 -0.14544 -0.21262 0.00416 0.01792 9 3 C 1S -0.14580 -0.16491 -0.22667 0.00249 0.19487 10 1PX -0.02247 0.06909 -0.14112 0.00662 -0.10984 11 1PY -0.18817 0.24372 0.14111 -0.00162 -0.07627 12 1PZ -0.00494 -0.04759 0.23952 -0.00039 0.14729 13 4 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 14 1PX 0.01108 0.03916 -0.05164 0.00243 -0.05480 15 1PY 0.03653 0.09495 0.14544 -0.00098 -0.21354 16 1PZ -0.00811 -0.03690 0.10680 0.00008 0.03739 17 5 H 1S -0.11517 -0.08606 0.24814 -0.00042 -0.08025 18 6 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 19 7 C 1S -0.28347 -0.21023 0.27504 0.00058 -0.14568 20 1PX 0.08504 -0.05736 0.06842 0.00309 -0.12253 21 1PY 0.15156 -0.13591 -0.14486 0.00394 -0.22547 22 1PZ -0.08701 0.05187 -0.13578 0.00046 0.12518 23 8 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 24 1PX -0.07167 -0.06750 -0.10105 0.00441 0.10629 25 1PY -0.16708 -0.12489 0.08351 -0.00400 0.24571 26 1PZ 0.06656 0.07109 0.16897 0.00322 -0.10024 27 9 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 28 10 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 29 1PX -0.04990 -0.02686 -0.03978 0.00278 0.09436 30 1PY 0.16316 -0.22717 0.19934 -0.00082 -0.01000 31 1PZ 0.11246 -0.01571 0.10742 0.00403 -0.14302 32 11 C 1S -0.29238 0.28340 -0.08730 -0.00242 0.24231 33 1PX -0.10549 -0.12721 0.12702 0.00118 0.02137 34 1PY 0.04135 -0.08938 -0.02354 0.00157 -0.14874 35 1PZ 0.16648 0.16618 -0.19304 0.00366 -0.06920 36 12 H 1S 0.11526 -0.08855 0.25080 -0.00146 0.07767 37 13 H 1S 0.14131 0.19550 -0.04441 0.00305 -0.19625 38 14 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 39 15 S 1S 0.00115 -0.00199 -0.00397 -0.51942 -0.00596 40 1PX -0.00018 -0.00382 -0.00221 0.01886 0.00141 41 1PY -0.00072 0.00031 0.00011 0.03411 0.00043 42 1PZ 0.00129 -0.00259 -0.00028 -0.05553 0.00089 43 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 44 1D+1 0.00004 -0.00012 -0.00012 -0.00505 0.00005 45 1D-1 -0.00001 0.00023 0.00040 0.01220 0.00027 46 1D+2 0.00004 -0.00047 -0.00031 -0.01411 -0.00010 47 1D-2 -0.00005 -0.00007 -0.00011 -0.00573 0.00005 48 16 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 49 1PX -0.00049 -0.00196 0.00026 0.08697 0.00118 50 1PY 0.00029 -0.00016 -0.00198 -0.17914 -0.00281 51 1PZ 0.00011 -0.00126 -0.00204 -0.22679 -0.00279 52 17 O 1S -0.00086 0.00321 0.00403 0.52098 0.00520 53 1PX -0.00061 -0.00114 -0.00073 -0.02469 0.00038 54 1PY -0.00044 0.00085 0.00201 0.29948 0.00317 55 1PZ 0.00010 -0.00078 0.00108 0.03023 0.00135 56 18 H 1S 0.13992 0.19790 0.07835 -0.00443 0.21314 57 19 H 1S -0.15371 0.14321 0.18623 -0.00063 -0.16542 11 12 13 14 15 O O O O O Eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 1 1 C 1S 0.08944 -0.03358 -0.03481 -0.00088 0.00004 2 1PX 0.14368 -0.04605 -0.20961 -0.01755 -0.00465 3 1PY 0.16198 0.30870 -0.08678 0.00667 0.00261 4 1PZ -0.16692 0.14020 0.28354 -0.01259 -0.00232 5 2 C 1S -0.10067 -0.02314 0.21363 -0.00177 0.00009 6 1PX -0.08789 -0.03904 0.09685 -0.03443 -0.00923 7 1PY -0.06498 0.28412 0.07643 0.00747 0.00276 8 1PZ 0.11264 0.12285 -0.11515 -0.02137 -0.00563 9 3 C 1S -0.10136 -0.02623 -0.21247 -0.00497 -0.00015 10 1PX -0.01960 0.17756 -0.02102 -0.03885 -0.01228 11 1PY -0.15823 -0.00093 -0.16710 0.00172 0.00207 12 1PZ -0.00862 -0.25745 0.00315 -0.03008 -0.01059 13 4 C 1S 0.09142 -0.03309 0.03469 -0.00216 -0.00023 14 1PX 0.06103 0.19293 -0.00075 -0.02171 -0.00659 15 1PY 0.26810 -0.00261 0.35403 0.00968 0.00079 16 1PZ -0.03595 -0.28175 0.07750 -0.01825 -0.00593 17 5 H 1S -0.18358 0.08513 -0.24331 0.00416 0.00202 18 6 H 1S 0.10282 -0.19875 -0.19125 -0.00119 -0.00111 19 7 C 1S -0.01093 0.06930 -0.17602 -0.00234 0.00008 20 1PX -0.13982 -0.07765 -0.09516 -0.02447 -0.01077 21 1PY 0.09681 -0.28776 0.10244 0.00178 0.00074 22 1PZ 0.22933 0.04155 0.16909 -0.02372 -0.00978 23 8 C 1S -0.00812 0.07259 0.17212 -0.00308 -0.00339 24 1PX 0.08789 -0.15342 -0.07748 -0.03534 -0.01931 25 1PY -0.21411 -0.18176 0.14053 0.00729 0.00314 26 1PZ -0.18450 0.18891 0.15279 -0.01984 -0.01318 27 9 H 1S 0.18493 0.17798 0.11058 0.00367 0.00048 28 10 C 1S -0.02833 -0.03319 -0.18333 -0.00259 -0.00139 29 1PX 0.19873 -0.07770 0.09331 -0.03300 -0.02013 30 1PY 0.22172 0.26226 0.07027 0.00162 0.00165 31 1PZ -0.24537 0.18110 -0.12081 -0.01370 -0.01120 32 11 C 1S -0.03048 -0.02513 0.18720 -0.00189 -0.00196 33 1PX 0.08290 0.17054 -0.02958 -0.02722 -0.01457 34 1PY 0.36676 -0.07668 -0.16200 -0.00561 0.00135 35 1PZ -0.03379 -0.27106 0.00426 -0.01759 -0.01029 36 12 H 1S -0.18924 0.09220 0.24392 0.00173 -0.00109 37 13 H 1S -0.26779 0.00671 -0.20882 0.00416 0.00138 38 14 H 1S -0.26201 0.01476 0.20772 0.00645 0.00016 39 15 S 1S -0.00107 -0.00013 0.00029 -0.00062 0.12059 40 1PX 0.00564 -0.00411 -0.00178 0.57622 -0.15347 41 1PY -0.00175 0.00090 -0.00101 0.02479 -0.27943 42 1PZ 0.00274 -0.00310 0.00081 0.20490 0.45523 43 1D 0 -0.00025 0.00011 0.00016 -0.02099 -0.04082 44 1D+1 -0.00006 0.00013 0.00007 -0.03168 0.00427 45 1D-1 -0.00008 -0.00034 0.00039 0.00668 0.09507 46 1D+2 0.00023 -0.00008 -0.00009 0.00878 -0.04448 47 1D-2 -0.00002 -0.00010 -0.00005 0.02163 -0.03703 48 16 O 1S -0.00004 -0.00038 0.00022 0.00135 0.08744 49 1PX 0.00380 -0.00324 -0.00212 0.52078 -0.09442 50 1PY -0.00091 0.00076 -0.00060 0.02104 -0.46453 51 1PZ 0.00240 -0.00176 0.00039 0.18450 0.31145 52 17 O 1S 0.00308 -0.00075 0.00044 0.00086 0.08622 53 1PX 0.00305 -0.00330 -0.00124 0.52111 -0.19038 54 1PY 0.00308 -0.00077 0.00041 0.02280 -0.05633 55 1PZ 0.00182 -0.00348 0.00170 0.18616 0.53307 56 18 H 1S 0.18239 0.17666 -0.11432 0.00243 0.00113 57 19 H 1S 0.10507 -0.19640 0.19372 0.00067 -0.00062 16 17 18 19 20 O O O O O Eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 1 1 C 1S 0.00016 0.02171 0.02334 0.03965 -0.00233 2 1PX -0.00052 0.09572 -0.17559 -0.11402 0.21106 3 1PY 0.00025 0.13326 -0.20232 0.38328 -0.05014 4 1PZ -0.00102 -0.09912 0.20441 0.27517 0.14113 5 2 C 1S -0.00021 0.04895 -0.04901 0.00908 -0.00431 6 1PX -0.00161 -0.09987 0.21551 0.06132 0.33276 7 1PY 0.00015 -0.14633 0.11128 0.15225 -0.05647 8 1PZ -0.00081 0.11863 -0.28202 -0.02479 0.22552 9 3 C 1S 0.00077 -0.03855 -0.05949 -0.01018 0.00289 10 1PX 0.00192 0.06190 0.03368 -0.06621 0.33672 11 1PY 0.00134 0.10448 0.41005 -0.10186 -0.04980 12 1PZ 0.00120 -0.05470 0.03922 0.10118 0.23268 13 4 C 1S -0.00018 -0.02639 0.01936 -0.03808 0.00253 14 1PX 0.00044 -0.03080 -0.08138 -0.25226 0.22900 15 1PY -0.00241 -0.09343 -0.36315 0.10101 -0.03085 16 1PZ 0.00154 0.03432 0.04569 0.40684 0.12459 17 5 H 1S -0.00065 -0.28684 -0.09353 0.10177 0.00545 18 6 H 1S 0.00032 0.03307 -0.07707 -0.30735 0.00712 19 7 C 1S -0.00007 0.06690 -0.01917 0.06925 -0.00116 20 1PX -0.00326 -0.18088 -0.12413 0.00537 0.29555 21 1PY 0.00063 0.23312 -0.11033 -0.15161 -0.05174 22 1PZ -0.00132 0.33470 0.15747 -0.02604 0.18904 23 8 C 1S 0.00055 -0.06177 -0.03226 -0.07006 0.00356 24 1PX 0.00021 -0.15383 -0.08412 0.09469 0.30837 25 1PY 0.00148 0.29690 -0.16869 0.02295 -0.04886 26 1PZ 0.00292 0.31782 0.08017 -0.11641 0.19764 27 9 H 1S -0.00152 -0.07268 -0.19545 -0.24682 0.01581 28 10 C 1S -0.00061 -0.03536 0.04644 0.06309 0.00071 29 1PX -0.00232 -0.13642 0.12584 -0.05262 0.30200 30 1PY -0.00045 -0.26559 0.16440 -0.10010 -0.04649 31 1PZ 0.00128 0.15661 -0.15319 0.07434 0.19092 32 11 C 1S -0.00054 0.02368 0.05505 -0.06302 -0.00003 33 1PX -0.00254 0.10822 0.09094 0.06278 0.28388 34 1PY -0.00014 0.24621 0.29870 0.12288 -0.04916 35 1PZ -0.00305 -0.08693 -0.06196 -0.04277 0.20116 36 12 H 1S 0.00207 0.30093 -0.02299 -0.10883 -0.00139 37 13 H 1S 0.00143 0.20816 -0.16568 0.13420 -0.00438 38 14 H 1S 0.00022 -0.17636 -0.20097 -0.13604 0.00102 39 15 S 1S 0.00053 -0.00018 0.00028 0.00008 0.00342 40 1PX 0.07447 0.00172 0.00723 0.00117 0.04317 41 1PY -0.31989 0.00122 0.00005 0.00034 -0.00664 42 1PZ -0.17070 0.00190 0.00354 0.00002 0.03061 43 1D 0 0.03671 -0.00021 -0.00044 0.00019 -0.00464 44 1D+1 -0.01580 -0.00024 -0.00059 -0.00005 -0.00551 45 1D-1 0.02664 0.00047 0.00059 0.00029 0.01065 46 1D+2 0.02700 -0.00026 -0.00036 -0.00001 -0.00530 47 1D-2 -0.00665 0.00012 0.00030 0.00034 0.00008 48 16 O 1S -0.33351 0.00142 0.00018 -0.00019 -0.00049 49 1PX -0.17395 0.00251 0.00730 0.00021 0.04650 50 1PY 0.27044 -0.00095 -0.00040 0.00100 -0.01077 51 1PZ 0.46395 -0.00039 0.00377 0.00001 0.04520 52 17 O 1S 0.33356 -0.00133 -0.00026 -0.00025 0.00028 53 1PX -0.02098 0.00277 0.00853 0.00258 0.05372 54 1PY 0.56396 -0.00261 -0.00097 0.00002 -0.01119 55 1PZ -0.01413 0.00303 0.00433 0.00153 0.05103 56 18 H 1S 0.00014 0.12111 -0.17708 0.23894 -0.00992 57 19 H 1S -0.00025 -0.01498 -0.09160 0.30737 -0.01578 21 22 23 24 25 O O O O O Eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 1 1 C 1S -0.02986 -0.03681 -0.00032 -0.00017 0.02345 2 1PX -0.06967 0.10136 0.00470 -0.00042 -0.06662 3 1PY 0.27972 0.29233 0.00050 -0.00064 0.13500 4 1PZ 0.16059 -0.06620 0.00186 -0.00106 0.14412 5 2 C 1S -0.06540 0.06532 0.00072 -0.00007 -0.02045 6 1PX 0.05967 -0.11310 0.00339 -0.00117 0.11021 7 1PY -0.10260 -0.24460 -0.00258 0.00125 -0.31036 8 1PZ -0.12248 0.11319 0.00371 0.00006 -0.21607 9 3 C 1S -0.06387 -0.06203 -0.00068 0.00008 -0.02612 10 1PX -0.08148 0.12748 -0.01695 -0.00848 -0.20648 11 1PY 0.07727 0.22938 0.00318 0.00073 0.10864 12 1PZ 0.13007 -0.12612 -0.01282 -0.00733 0.31117 13 4 C 1S -0.02997 0.03499 -0.00087 -0.00038 0.02496 14 1PX 0.17414 -0.14720 -0.01641 -0.00742 0.08808 15 1PY -0.04137 -0.21138 0.00139 0.00146 -0.09563 16 1PZ -0.26707 0.18263 -0.01190 -0.00605 -0.16097 17 5 H 1S 0.17282 -0.01895 0.00014 0.00090 -0.24410 18 6 H 1S -0.23609 -0.07451 -0.00010 0.00074 -0.17022 19 7 C 1S 0.07226 0.02362 0.00131 0.00041 0.02906 20 1PX 0.14506 0.12432 0.01587 0.00758 -0.06284 21 1PY 0.06791 0.30446 -0.00084 -0.00260 0.26071 22 1PZ -0.20986 -0.09804 0.00893 0.00435 0.17527 23 8 C 1S 0.06982 -0.02495 -0.00036 -0.00048 0.03019 24 1PX 0.00834 -0.15279 -0.01192 -0.00574 0.14797 25 1PY 0.25246 -0.25149 0.00018 0.00044 -0.06263 26 1PZ 0.03721 0.17904 -0.00711 -0.00367 -0.26053 27 9 H 1S 0.18418 -0.21554 0.00003 0.00045 0.11368 28 10 C 1S 0.01866 -0.02478 0.00004 0.00032 -0.02198 29 1PX 0.14768 0.11709 -0.00255 -0.00006 -0.14047 30 1PY -0.22380 0.23822 0.00186 0.00003 0.10619 31 1PZ -0.28819 -0.10956 -0.00281 -0.00105 0.22244 32 11 C 1S 0.01168 0.02548 0.00023 0.00044 -0.01701 33 1PX -0.17157 -0.12018 0.01085 0.00729 0.08995 34 1PY 0.20366 -0.23592 -0.00325 -0.00067 -0.20649 35 1PZ 0.29073 0.12809 0.00849 0.00523 -0.17540 36 12 H 1S 0.16138 0.03001 -0.00014 0.00007 -0.23651 37 13 H 1S -0.12011 -0.23149 -0.00133 -0.00050 0.14286 38 14 H 1S -0.12357 0.22901 0.00101 -0.00061 0.15312 39 15 S 1S -0.00009 -0.00017 0.00012 -0.00005 -0.00012 40 1PX -0.00057 0.00021 -0.00048 -0.01471 0.00024 41 1PY -0.00020 0.00022 -0.00260 0.06297 0.00011 42 1PZ -0.00091 0.00024 -0.00183 0.03270 0.00036 43 1D 0 0.00017 -0.00031 0.05018 0.13828 0.00029 44 1D+1 0.00000 -0.00060 0.08037 -0.05618 -0.00021 45 1D-1 -0.00027 0.00016 0.05980 0.10045 0.00015 46 1D+2 0.00018 0.00001 -0.05167 0.09867 0.00027 47 1D-2 -0.00008 -0.00087 0.17019 -0.01925 -0.00026 48 16 O 1S -0.00042 0.00004 -0.00052 -0.00277 0.00014 49 1PX -0.00024 0.00398 -0.65490 0.05415 0.00115 50 1PY 0.00103 0.00040 -0.05496 0.60871 0.00163 51 1PZ -0.00025 0.00150 -0.21516 -0.32132 -0.00042 52 17 O 1S 0.00035 -0.00024 0.00043 0.00241 0.00010 53 1PX -0.00102 -0.00220 0.65960 -0.20196 -0.00103 54 1PY 0.00097 -0.00127 0.02943 0.02257 0.00004 55 1PZ -0.00145 0.00095 0.19993 0.65865 0.00107 56 18 H 1S 0.18712 0.21320 0.00089 -0.00060 0.11999 57 19 H 1S -0.22990 0.08167 -0.00048 -0.00018 -0.16897 26 27 28 29 30 O O O O V Eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 -0.02848 1 1 C 1S 0.00067 -0.00032 0.00007 0.00119 0.00086 2 1PX -0.35051 0.19419 -0.01140 0.37198 0.35376 3 1PY 0.06149 -0.03353 0.00185 -0.06345 -0.06070 4 1PZ -0.23834 0.13168 -0.00738 0.25971 0.24575 5 2 C 1S -0.00136 0.00050 -0.00048 -0.00133 0.00025 6 1PX -0.36241 0.18900 -0.00753 0.19686 -0.19181 7 1PY 0.05841 -0.02582 0.00118 -0.03366 0.03262 8 1PZ -0.25824 0.13740 -0.00607 0.13384 -0.13280 9 3 C 1S -0.00108 0.00050 -0.00119 0.00055 -0.00172 10 1PX -0.21063 -0.35269 0.01183 -0.19680 -0.19488 11 1PY 0.03144 0.04946 -0.00037 0.02869 0.02943 12 1PZ -0.13589 -0.25225 0.00747 -0.13296 -0.13334 13 4 C 1S -0.00068 -0.00173 -0.00002 0.00006 0.00059 14 1PX -0.19275 -0.35229 0.01360 -0.37085 0.36318 15 1PY 0.02599 0.05112 -0.00284 0.05045 -0.04931 16 1PZ -0.13172 -0.23739 0.00918 -0.25371 0.24745 17 5 H 1S -0.00240 0.00447 -0.00003 0.00158 0.00127 18 6 H 1S -0.00300 0.00195 -0.00015 -0.00126 -0.00059 19 7 C 1S -0.00087 -0.00003 -0.00045 -0.00089 -0.00148 20 1PX 0.06735 0.39451 0.00272 -0.29724 -0.30032 21 1PY -0.01008 -0.07259 -0.00028 0.05046 0.05026 22 1PZ 0.04655 0.26153 0.00196 -0.20176 -0.20260 23 8 C 1S 0.00144 -0.00044 -0.00198 -0.00099 0.00207 24 1PX 0.28336 -0.28965 0.01193 0.29626 -0.30660 25 1PY -0.04733 0.04808 -0.00222 -0.04905 0.04814 26 1PZ 0.18485 -0.18186 0.00856 0.19966 -0.20444 27 9 H 1S 0.00052 -0.00127 -0.00021 0.00077 -0.00100 28 10 C 1S -0.00035 -0.00034 -0.00134 -0.00055 -0.00211 29 1PX 0.41631 -0.09181 0.01327 0.25891 0.28275 30 1PY -0.06429 0.01052 -0.00230 -0.04015 -0.04713 31 1PZ 0.27712 -0.06894 0.00921 0.17289 0.18770 32 11 C 1S 0.00089 0.00017 -0.00050 0.00043 0.00047 33 1PX 0.28158 0.31603 0.00938 -0.27303 0.26018 34 1PY -0.04836 -0.04940 -0.00200 0.04608 -0.04346 35 1PZ 0.18972 0.21947 0.00591 -0.18324 0.17642 36 12 H 1S -0.00150 0.00687 0.00012 0.00149 -0.00065 37 13 H 1S 0.00063 -0.00394 0.00034 0.00079 0.00101 38 14 H 1S 0.00139 -0.00361 0.00046 0.00064 -0.00019 39 15 S 1S -0.00722 0.00743 0.51269 0.00856 -0.00185 40 1PX -0.00131 -0.00116 -0.08371 -0.00436 0.08263 41 1PY 0.00098 -0.00356 -0.15041 -0.00112 0.00510 42 1PZ -0.00347 0.00389 0.24468 0.00051 0.02765 43 1D 0 -0.00353 -0.00200 0.06438 0.00069 0.00469 44 1D+1 -0.00118 -0.00033 0.06086 0.00068 0.00691 45 1D-1 0.00545 -0.00928 -0.25843 -0.00335 -0.00028 46 1D+2 -0.00452 0.00529 0.23147 0.00395 -0.00202 47 1D-2 -0.00313 -0.00477 0.11406 0.00172 -0.00431 48 16 O 1S -0.00060 0.00123 0.00951 -0.00068 0.00000 49 1PX -0.00238 0.01979 0.17041 0.00339 -0.05004 50 1PY -0.00953 -0.00787 -0.13762 -0.00308 -0.00233 51 1PZ 0.01808 0.00527 -0.45230 -0.00638 -0.01629 52 17 O 1S -0.00062 0.00079 0.00917 -0.00069 -0.00013 53 1PX -0.00650 -0.02877 0.02457 -0.00060 -0.04801 54 1PY -0.00907 0.01378 0.48808 0.00673 -0.00140 55 1PZ 0.00583 -0.02861 -0.11611 0.00274 -0.01677 56 18 H 1S 0.00192 -0.00120 0.00004 -0.00006 -0.00032 57 19 H 1S -0.00061 0.00341 -0.00019 0.00028 -0.00143 31 32 33 34 35 V V V V V Eigenvalues -- -0.01374 0.01563 0.03732 0.03872 0.09391 1 1 C 1S 0.00004 0.00024 -0.00071 -0.00055 0.00212 2 1PX -0.03722 -0.00361 -0.37697 -0.02120 -0.22706 3 1PY 0.00604 0.00068 0.06424 0.00402 0.03657 4 1PZ -0.02527 -0.00250 -0.26104 -0.01558 -0.15350 5 2 C 1S -0.00235 0.00021 -0.00026 0.00120 -0.00348 6 1PX 0.02571 0.00244 0.41270 0.01790 0.36811 7 1PY -0.00472 -0.00024 -0.06796 -0.00074 -0.06719 8 1PZ 0.01581 0.00175 0.28758 0.01483 0.25254 9 3 C 1S -0.00302 -0.00016 -0.00086 -0.00280 0.00634 10 1PX 0.02027 0.00035 0.01067 0.42368 -0.36096 11 1PY -0.00163 0.00026 -0.00095 -0.05841 0.04430 12 1PZ 0.01323 -0.00077 0.00439 0.28885 -0.24231 13 4 C 1S 0.00003 0.00054 0.00025 -0.00117 0.00203 14 1PX -0.02942 -0.00164 -0.01372 -0.38335 0.21955 15 1PY 0.00362 0.00019 0.00106 0.05256 -0.03214 16 1PZ -0.01990 -0.00105 -0.00924 -0.26164 0.15035 17 5 H 1S 0.00033 0.00002 0.00224 0.00177 0.00189 18 6 H 1S -0.00015 -0.00011 0.00135 0.00110 -0.00096 19 7 C 1S -0.00068 0.00018 0.00010 0.00046 -0.00155 20 1PX 0.04375 -0.00237 -0.07994 -0.39470 -0.29442 21 1PY -0.00794 0.00042 0.01536 0.06928 0.04743 22 1PZ 0.02895 -0.00206 -0.05439 -0.26532 -0.19617 23 8 C 1S -0.00353 -0.00128 0.00277 0.00178 -0.00722 24 1PX 0.04617 -0.00061 -0.39014 -0.11618 0.26913 25 1PY -0.00803 0.00019 0.06020 0.02024 -0.04734 26 1PZ 0.03228 -0.00078 -0.25911 -0.07994 0.18713 27 9 H 1S -0.00018 -0.00026 -0.00017 0.00107 0.00049 28 10 C 1S -0.00166 -0.00160 -0.00446 0.00149 0.00325 29 1PX -0.02466 0.00973 0.42259 -0.10185 -0.26674 30 1PY 0.00355 -0.00185 -0.06904 0.01592 0.04161 31 1PZ -0.01603 0.00618 0.28266 -0.06902 -0.17841 32 11 C 1S -0.00117 -0.00051 0.00102 -0.00096 -0.00213 33 1PX -0.03667 -0.00013 -0.14713 0.40823 0.27832 34 1PY 0.00565 -0.00016 0.02594 -0.06976 -0.04912 35 1PZ -0.02511 -0.00043 -0.09614 0.27485 0.18725 36 12 H 1S 0.00098 0.00012 -0.00168 -0.00215 0.00457 37 13 H 1S 0.00077 0.00051 0.00263 -0.00108 -0.00441 38 14 H 1S 0.00067 0.00020 0.00063 0.00024 -0.00070 39 15 S 1S 0.00451 -0.16050 0.00148 0.00128 -0.00020 40 1PX 0.73634 -0.20168 0.00293 0.01682 -0.00042 41 1PY 0.03006 -0.37336 0.00830 0.00022 -0.00158 42 1PZ 0.26490 0.60896 -0.00407 0.00502 -0.00020 43 1D 0 0.03973 0.02195 0.00129 0.00111 -0.00035 44 1D+1 0.05352 -0.07791 0.00064 0.00112 0.00013 45 1D-1 -0.01223 0.05710 0.00021 -0.00061 -0.00002 46 1D+2 -0.01998 -0.13879 0.00210 -0.00090 -0.00024 47 1D-2 -0.03828 -0.03216 -0.00010 -0.00065 0.00016 48 16 O 1S -0.00012 0.09881 0.00030 -0.00061 -0.00029 49 1PX -0.40249 -0.00486 -0.00101 -0.00830 0.00024 50 1PY -0.01709 0.43099 -0.00332 -0.00099 0.00039 51 1PZ -0.14528 -0.03543 0.00301 -0.00359 -0.00054 52 17 O 1S -0.00025 0.09858 -0.00240 -0.00001 0.00047 53 1PX -0.40250 0.13877 -0.00229 -0.00754 0.00013 54 1PY -0.01514 -0.18359 0.00463 -0.00053 -0.00069 55 1PZ -0.14418 -0.36545 0.00223 -0.00218 -0.00001 56 18 H 1S 0.00002 -0.00011 -0.00022 -0.00073 0.00104 57 19 H 1S 0.00007 -0.00010 0.00018 0.00147 -0.00133 36 37 38 39 40 V V V V V Eigenvalues -- 0.11306 0.13991 0.14255 0.15367 0.16714 1 1 C 1S -0.00010 0.02381 -0.05403 -0.05815 0.03638 2 1PX 0.00152 -0.05633 0.05808 0.00018 -0.00982 3 1PY -0.00030 0.02575 0.12153 0.03352 0.04775 4 1PZ 0.00046 0.08822 -0.05807 0.00473 0.02812 5 2 C 1S 0.00033 0.13267 -0.12144 0.38383 -0.20363 6 1PX -0.00224 -0.16942 0.08722 -0.18752 0.05150 7 1PY -0.00035 0.30802 0.43612 0.00166 0.30618 8 1PZ -0.00232 0.31901 -0.01042 0.27874 -0.00493 9 3 C 1S 0.00023 -0.08335 -0.18847 -0.37464 0.19403 10 1PX 0.00190 -0.28229 0.16239 -0.06347 -0.15246 11 1PY -0.00051 0.12822 0.30752 0.28638 -0.13435 12 1PZ 0.00039 0.43751 -0.19021 0.14502 0.20021 13 4 C 1S -0.00123 -0.00981 -0.05518 0.06271 -0.03856 14 1PX 0.00106 -0.04260 0.04944 -0.02249 -0.02620 15 1PY -0.00017 0.05069 0.14148 -0.02033 0.01642 16 1PZ 0.00037 0.07421 -0.03588 0.03125 0.04043 17 5 H 1S -0.00124 0.19018 0.03502 -0.03140 -0.12638 18 6 H 1S -0.00033 0.13947 0.07949 0.10884 0.03998 19 7 C 1S 0.00108 0.04654 0.17508 -0.12298 0.16358 20 1PX -0.00184 -0.05038 0.08360 -0.02003 0.13287 21 1PY -0.00005 0.10824 0.41233 -0.21016 0.32962 22 1PZ -0.00193 0.10441 -0.02470 -0.02354 -0.11159 23 8 C 1S -0.00094 -0.09495 0.16647 0.10925 -0.14624 24 1PX 0.00441 -0.13894 0.21296 0.10716 -0.15218 25 1PY -0.00149 -0.00319 0.25566 0.05772 -0.28220 26 1PZ 0.00247 0.21039 -0.24481 -0.14075 0.15396 27 9 H 1S 0.00048 0.11021 -0.12474 -0.00425 0.09777 28 10 C 1S 0.00089 -0.07833 -0.01978 0.18145 0.14754 29 1PX -0.00366 -0.11928 0.02639 0.16087 0.10464 30 1PY 0.00016 0.16080 0.14555 -0.17303 -0.30442 31 1PZ -0.00283 0.21511 -0.01344 -0.28213 -0.22434 32 11 C 1S 0.00078 0.08626 0.00002 -0.18345 -0.15683 33 1PX -0.00012 -0.13524 0.03766 0.13215 0.19523 34 1PY -0.00060 0.12998 0.10870 -0.22902 -0.10264 35 1PZ -0.00046 0.23348 -0.02328 -0.25491 -0.31902 36 12 H 1S 0.00024 -0.20096 -0.02444 0.03511 0.13202 37 13 H 1S -0.00064 -0.10386 0.15981 0.07143 -0.07466 38 14 H 1S -0.00096 0.05098 0.17043 -0.07796 0.08306 39 15 S 1S -0.00004 0.00004 -0.00005 0.00001 -0.00004 40 1PX -0.15333 0.00013 -0.00008 0.00009 -0.00008 41 1PY 0.65608 0.00090 0.00074 0.00018 -0.00037 42 1PZ 0.35126 0.00118 0.00002 -0.00002 -0.00034 43 1D 0 0.18832 0.00037 0.00019 0.00009 -0.00016 44 1D+1 -0.08464 -0.00024 -0.00002 0.00002 0.00008 45 1D-1 0.13595 0.00028 0.00009 -0.00004 -0.00012 46 1D+2 0.14092 0.00020 0.00015 0.00007 -0.00007 47 1D-2 -0.04035 -0.00009 -0.00008 -0.00008 0.00003 48 16 O 1S 0.19682 0.00035 0.00013 0.00003 -0.00009 49 1PX -0.12003 -0.00041 -0.00016 0.00000 0.00017 50 1PY 0.09108 0.00032 -0.00004 -0.00002 -0.00006 51 1PZ 0.32938 0.00041 0.00028 0.00005 -0.00013 52 17 O 1S -0.19702 -0.00027 -0.00020 -0.00005 0.00010 53 1PX 0.01723 -0.00014 -0.00012 -0.00012 0.00003 54 1PY 0.34996 0.00054 0.00033 0.00009 -0.00019 55 1PZ -0.09202 -0.00036 0.00001 -0.00004 0.00005 56 18 H 1S 0.00011 -0.07087 -0.14628 0.01456 -0.11005 57 19 H 1S 0.00068 -0.15578 0.03049 -0.11343 -0.03517 41 42 43 44 45 V V V V V Eigenvalues -- 0.18830 0.19675 0.19810 0.21134 0.21482 1 1 C 1S -0.10638 0.14287 0.16234 0.09316 -0.10523 2 1PX 0.08321 -0.12192 -0.21023 -0.15522 0.14861 3 1PY -0.03701 -0.09464 -0.15289 -0.14882 -0.06402 4 1PZ -0.13017 0.15238 0.26768 0.18685 -0.22986 5 2 C 1S 0.16123 -0.18273 -0.25603 -0.17357 0.15912 6 1PX 0.04707 -0.08718 -0.16624 -0.13214 0.11426 7 1PY -0.06648 -0.11877 -0.12117 -0.12147 0.07740 8 1PZ -0.08141 0.09641 0.20552 0.16200 -0.14674 9 3 C 1S 0.20131 0.24379 -0.13492 0.23573 0.11344 10 1PX -0.04428 0.06802 -0.00964 0.04049 0.00549 11 1PY 0.07504 0.26057 -0.17376 0.29913 0.17451 12 1PZ 0.08199 -0.04221 -0.01887 0.00577 0.03131 13 4 C 1S -0.13197 -0.18175 0.07404 -0.12143 -0.08668 14 1PX -0.03787 0.05246 -0.02435 0.03381 -0.11118 15 1PY 0.15980 0.32772 -0.21951 0.36118 0.18101 16 1PZ 0.08819 -0.01057 -0.01056 0.02312 0.19873 17 5 H 1S -0.06477 -0.10887 0.20724 0.01383 0.29180 18 6 H 1S -0.08161 0.00145 0.06126 0.03338 -0.18200 19 7 C 1S -0.26135 0.26094 -0.09313 -0.10274 -0.07059 20 1PX 0.16597 -0.13233 -0.06219 0.08490 -0.15015 21 1PY -0.02365 -0.12849 0.05965 0.08181 0.04729 22 1PZ -0.25327 0.16398 0.11064 -0.10547 0.23607 23 8 C 1S -0.31008 -0.15167 -0.22597 0.13871 -0.18054 24 1PX -0.05229 0.03044 0.06749 -0.05030 0.11993 25 1PY 0.30913 0.22366 0.01206 -0.21573 -0.26434 26 1PZ 0.14633 0.00250 -0.10354 0.02829 -0.24599 27 9 H 1S 0.11054 -0.07116 0.05595 -0.10301 0.16072 28 10 C 1S 0.20917 0.37190 -0.06502 -0.32807 -0.07387 29 1PX 0.11277 0.00640 0.13325 0.07100 -0.03223 30 1PY 0.37884 0.07758 0.19564 -0.03449 -0.02955 31 1PZ -0.07414 0.01850 -0.15298 -0.12195 0.04134 32 11 C 1S 0.14136 -0.30726 -0.20331 0.25794 -0.06700 33 1PX 0.18679 -0.10251 0.02809 0.01460 -0.05907 34 1PY 0.22081 -0.18827 0.17568 -0.08621 -0.02799 35 1PZ -0.21995 0.10112 0.00175 -0.04096 0.07972 36 12 H 1S -0.05285 0.01648 0.26732 -0.03018 0.46240 37 13 H 1S 0.13184 -0.26889 0.30184 0.33246 -0.00637 38 14 H 1S 0.14761 0.05462 0.33166 -0.27059 0.01006 39 15 S 1S 0.00006 0.00025 -0.00104 0.00005 -0.00036 40 1PX 0.00025 0.00052 -0.00227 -0.00002 -0.00062 41 1PY -0.00015 -0.00062 0.00138 0.00023 0.00015 42 1PZ 0.00007 0.00035 -0.00124 -0.00016 -0.00077 43 1D 0 0.00005 -0.00018 0.00029 0.00008 0.00020 44 1D+1 -0.00004 -0.00018 0.00068 -0.00007 0.00036 45 1D-1 -0.00007 -0.00015 0.00044 0.00000 0.00000 46 1D+2 -0.00016 -0.00018 0.00056 0.00000 -0.00003 47 1D-2 0.00000 0.00013 -0.00046 0.00010 -0.00015 48 16 O 1S -0.00004 -0.00008 0.00019 0.00000 -0.00007 49 1PX -0.00004 0.00005 -0.00012 -0.00002 0.00006 50 1PY 0.00002 0.00001 0.00026 -0.00013 0.00004 51 1PZ -0.00009 -0.00025 0.00048 0.00010 0.00007 52 17 O 1S 0.00003 0.00012 -0.00025 -0.00002 0.00000 53 1PX -0.00012 -0.00013 0.00041 0.00015 0.00011 54 1PY -0.00002 -0.00015 0.00023 0.00009 -0.00005 55 1PZ -0.00008 -0.00010 0.00003 0.00022 0.00001 56 18 H 1S 0.10934 0.01942 0.07076 0.11958 0.09852 57 19 H 1S -0.07926 -0.00305 0.04694 -0.08846 -0.22963 46 47 48 49 50 V V V V V Eigenvalues -- 0.21774 0.21930 0.22186 0.22397 0.22759 1 1 C 1S 0.03685 -0.00369 0.16846 0.04989 0.01066 2 1PX 0.00462 0.00088 0.16149 -0.02891 0.08123 3 1PY 0.41375 -0.19348 0.13963 0.04347 -0.27913 4 1PZ 0.09534 -0.04902 -0.19975 0.05140 -0.18696 5 2 C 1S 0.09921 0.01685 0.11837 0.04412 0.10398 6 1PX 0.01164 -0.03453 0.06441 -0.06532 -0.04056 7 1PY -0.11758 -0.04781 -0.02552 -0.08039 0.20529 8 1PZ -0.04654 0.03798 -0.09971 0.07660 0.11061 9 3 C 1S 0.09113 0.03603 0.11905 -0.01192 -0.06814 10 1PX -0.08047 -0.00464 -0.04609 0.01283 -0.13270 11 1PY 0.00538 0.10177 -0.02753 0.08167 0.06613 12 1PZ 0.12252 0.02826 0.06354 -0.00028 0.20692 13 4 C 1S 0.03973 -0.01839 0.13713 0.16028 -0.13454 14 1PX 0.20406 0.16380 0.06396 -0.01977 0.19507 15 1PY 0.10195 0.09533 0.16177 0.17451 -0.10040 16 1PZ -0.27963 -0.22067 -0.06265 0.06195 -0.30424 17 5 H 1S 0.12393 0.37992 0.03696 -0.37745 -0.26966 18 6 H 1S 0.25424 -0.15127 -0.23791 0.04289 -0.28675 19 7 C 1S -0.17149 -0.32453 0.08916 0.06806 0.21925 20 1PX -0.00275 -0.03893 -0.13763 0.14414 0.05886 21 1PY -0.00677 0.15226 -0.14216 -0.23157 -0.08945 22 1PZ 0.00380 0.09968 0.16789 -0.27510 -0.11243 23 8 C 1S -0.26505 0.17208 0.08215 0.05309 -0.15274 24 1PX 0.04381 -0.04479 -0.14662 0.06297 0.02722 25 1PY -0.07881 -0.04351 -0.02352 -0.19987 -0.10239 26 1PZ -0.09006 0.05949 0.21584 -0.14101 -0.06629 27 9 H 1S -0.32960 -0.26956 -0.21592 -0.14206 -0.14813 28 10 C 1S 0.04903 0.08973 -0.17374 -0.12487 -0.08498 29 1PX -0.01935 -0.09679 0.17380 -0.13960 0.01950 30 1PY 0.10763 -0.27299 0.02007 -0.15029 0.10383 31 1PZ 0.05734 0.07997 -0.25919 0.17048 -0.00530 32 11 C 1S 0.13756 -0.06706 -0.30226 -0.04590 0.02078 33 1PX 0.01691 0.15984 -0.06543 0.03807 -0.07671 34 1PY -0.03624 0.21352 0.03265 0.41349 -0.02216 35 1PZ -0.03454 -0.18505 0.10535 0.04922 0.10950 36 12 H 1S 0.29578 -0.15098 -0.22232 0.17155 0.18309 37 13 H 1S -0.03293 -0.26240 0.34443 -0.13854 0.10464 38 14 H 1S -0.12644 0.25026 0.21903 0.37901 -0.04124 39 15 S 1S -0.00017 0.00009 0.00011 0.00004 -0.00021 40 1PX -0.00018 -0.00015 0.00004 0.00006 0.00001 41 1PY -0.00005 0.00048 0.00103 0.00031 -0.00061 42 1PZ -0.00044 0.00073 0.00000 -0.00023 -0.00075 43 1D 0 0.00010 0.00033 0.00059 0.00020 -0.00040 44 1D+1 0.00031 -0.00025 -0.00015 0.00004 0.00033 45 1D-1 -0.00004 0.00051 -0.00004 -0.00021 -0.00054 46 1D+2 -0.00008 0.00004 0.00022 0.00020 -0.00023 47 1D-2 -0.00005 0.00004 -0.00001 0.00009 -0.00026 48 16 O 1S -0.00006 0.00007 0.00014 0.00006 -0.00010 49 1PX 0.00007 -0.00052 -0.00005 0.00019 0.00046 50 1PY -0.00002 0.00031 0.00003 -0.00011 -0.00014 51 1PZ 0.00004 -0.00005 0.00023 0.00014 -0.00007 52 17 O 1S 0.00003 -0.00015 -0.00017 0.00000 0.00011 53 1PX 0.00008 0.00012 0.00038 0.00024 -0.00028 54 1PY -0.00006 0.00026 0.00035 0.00009 -0.00037 55 1PZ -0.00010 -0.00014 0.00033 0.00023 -0.00010 56 18 H 1S -0.38381 0.20139 -0.25749 -0.05092 0.22111 57 19 H 1S 0.18684 0.19384 -0.09969 -0.24875 0.40629 51 52 53 54 55 V V V V V Eigenvalues -- 0.22830 0.23975 0.30626 0.31412 0.31741 1 1 C 1S -0.39133 -0.40762 0.00001 -0.00006 -0.00017 2 1PX -0.05715 -0.06891 0.00006 0.00000 -0.00002 3 1PY 0.14174 -0.12827 0.00003 -0.00003 0.00013 4 1PZ 0.11896 0.06967 -0.00009 0.00005 -0.00022 5 2 C 1S 0.12929 0.00761 0.00001 0.00002 0.00014 6 1PX 0.10275 0.10920 0.00023 -0.00026 0.00054 7 1PY -0.03576 0.12788 0.00003 0.00009 -0.00004 8 1PZ -0.15614 -0.12866 0.00007 -0.00019 -0.00005 9 3 C 1S 0.14047 -0.00197 -0.00007 0.00015 0.00008 10 1PX 0.00395 -0.04778 0.00028 -0.00003 0.00103 11 1PY 0.14783 -0.19446 -0.00001 0.00008 0.00028 12 1PZ 0.02384 0.03080 0.00024 -0.00027 0.00064 13 4 C 1S -0.36538 0.39078 0.00017 0.00000 -0.00016 14 1PX 0.02333 0.05795 0.00012 0.00001 -0.00026 15 1PY -0.04197 0.13959 0.00015 0.00009 0.00033 16 1PZ -0.03879 -0.06109 0.00008 0.00007 -0.00019 17 5 H 1S -0.04094 -0.01521 -0.00029 -0.00016 -0.00008 18 6 H 1S 0.44091 0.26950 -0.00009 0.00005 0.00003 19 7 C 1S 0.04495 0.09973 0.00012 0.00008 0.00004 20 1PX -0.07117 -0.03685 0.00023 0.00020 0.00005 21 1PY -0.13768 0.03491 -0.00018 0.00001 -0.00015 22 1PZ 0.06936 0.06311 0.00005 -0.00001 -0.00008 23 8 C 1S 0.09407 -0.09494 -0.00008 0.00022 0.00011 24 1PX -0.05242 -0.02979 0.00005 0.00051 0.00030 25 1PY -0.12311 0.04486 -0.00008 0.00014 0.00000 26 1PZ 0.05241 0.05251 0.00011 0.00070 0.00072 27 9 H 1S 0.21747 -0.40984 -0.00023 0.00000 -0.00003 28 10 C 1S -0.14394 0.03652 -0.00009 0.00015 0.00001 29 1PX 0.03729 0.04473 -0.00001 0.00013 -0.00002 30 1PY -0.08280 0.07972 0.00004 -0.00027 -0.00020 31 1PZ -0.07913 -0.04646 -0.00004 0.00037 0.00013 32 11 C 1S -0.18765 -0.04072 -0.00004 0.00012 0.00002 33 1PX -0.03048 -0.04130 -0.00004 0.00012 0.00007 34 1PY 0.12575 -0.09296 -0.00003 -0.00021 -0.00013 35 1PZ 0.07742 0.03758 0.00008 0.00002 0.00004 36 12 H 1S -0.06705 0.01565 0.00004 -0.00056 -0.00043 37 13 H 1S 0.11725 0.04658 0.00011 -0.00039 -0.00017 38 14 H 1S 0.21808 -0.04819 -0.00001 -0.00024 -0.00009 39 15 S 1S -0.00011 0.00006 0.12705 -0.00056 -0.08482 40 1PX -0.00021 -0.00001 0.00017 -0.03402 -0.01382 41 1PY -0.00018 0.00047 0.00372 -0.00166 -0.02805 42 1PZ -0.00010 0.00023 -0.00696 -0.01202 0.04655 43 1D 0 -0.00012 0.00042 -0.34635 0.51017 -0.32640 44 1D+1 -0.00011 -0.00009 0.14928 0.64200 0.57641 45 1D-1 -0.00001 0.00014 0.74584 -0.17336 0.08489 46 1D+2 -0.00041 0.00027 -0.25550 -0.26205 0.70331 47 1D-2 -0.00024 0.00035 -0.30791 -0.46925 0.01095 48 16 O 1S -0.00006 0.00011 -0.07645 0.00032 0.05624 49 1PX -0.00006 -0.00009 0.08231 0.05595 -0.03605 50 1PY 0.00009 -0.00007 -0.04880 -0.00112 0.09944 51 1PZ -0.00017 0.00025 -0.21811 0.02401 0.10053 52 17 O 1S -0.00004 -0.00001 -0.07657 0.00046 0.05620 53 1PX -0.00024 0.00036 0.01742 0.05498 0.01969 54 1PY -0.00012 0.00024 0.22717 0.00051 -0.14157 55 1PZ -0.00012 0.00016 -0.06957 0.02462 -0.02920 56 18 H 1S 0.13631 0.41819 -0.00005 0.00008 -0.00001 57 19 H 1S 0.30927 -0.25626 -0.00027 -0.00011 0.00003 56 57 V V Eigenvalues -- 0.32912 0.35496 1 1 C 1S 0.00007 0.00000 2 1PX 0.00004 0.00001 3 1PY -0.00001 0.00001 4 1PZ -0.00001 -0.00006 5 2 C 1S 0.00002 -0.00004 6 1PX -0.00010 0.00022 7 1PY 0.00004 0.00008 8 1PZ 0.00005 0.00014 9 3 C 1S -0.00007 0.00010 10 1PX 0.00014 -0.00026 11 1PY 0.00005 0.00016 12 1PZ 0.00008 -0.00007 13 4 C 1S -0.00013 -0.00017 14 1PX -0.00018 -0.00024 15 1PY -0.00009 -0.00010 16 1PZ -0.00011 -0.00016 17 5 H 1S -0.00015 -0.00032 18 6 H 1S -0.00007 -0.00004 19 7 C 1S 0.00005 0.00002 20 1PX 0.00017 0.00048 21 1PY -0.00007 -0.00016 22 1PZ 0.00014 0.00014 23 8 C 1S -0.00002 0.00002 24 1PX 0.00023 -0.00011 25 1PY -0.00008 0.00007 26 1PZ 0.00015 -0.00012 27 9 H 1S 0.00018 0.00020 28 10 C 1S -0.00003 -0.00002 29 1PX -0.00012 0.00004 30 1PY 0.00003 0.00004 31 1PZ -0.00017 0.00010 32 11 C 1S -0.00004 -0.00002 33 1PX -0.00013 0.00010 34 1PY 0.00008 -0.00014 35 1PZ -0.00001 0.00017 36 12 H 1S -0.00004 0.00014 37 13 H 1S 0.00007 -0.00002 38 14 H 1S 0.00005 -0.00016 39 15 S 1S 0.00000 0.00025 40 1PX -0.00048 0.03803 41 1PY 0.00145 -0.16220 42 1PZ 0.00060 -0.08732 43 1D 0 0.26738 0.61004 44 1D+1 0.35584 -0.27334 45 1D-1 0.30342 0.44115 46 1D+2 -0.21650 0.45618 47 1D-2 0.78656 -0.12825 48 16 O 1S -0.00019 -0.08848 49 1PX 0.14028 0.03222 50 1PY 0.00423 -0.18787 51 1PZ 0.04939 -0.07285 52 17 O 1S 0.00014 0.08814 53 1PX -0.13966 0.04922 54 1PY -0.00712 -0.16055 55 1PZ -0.05075 -0.11474 56 18 H 1S -0.00004 -0.00002 57 19 H 1S 0.00022 0.00033 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12463 2 1PX 0.03600 1.03795 3 1PY 0.02445 -0.01225 1.13510 4 1PZ -0.04479 -0.00776 0.04207 1.05499 5 2 C 1S 0.32922 -0.29507 -0.20461 0.37418 1.08958 6 1PX 0.28290 0.42337 -0.25612 0.66526 -0.01081 7 1PY 0.20538 -0.25978 0.02622 0.15466 -0.00105 8 1PZ -0.35642 0.66507 0.14793 0.00709 0.01264 9 3 C 1S -0.01276 0.01504 -0.01139 -0.02173 0.27526 10 1PX -0.00796 0.01048 0.00009 -0.00585 0.19737 11 1PY 0.00606 -0.01630 0.00699 0.02247 -0.25731 12 1PZ 0.01280 -0.01165 -0.00012 0.01996 -0.34375 13 4 C 1S -0.02100 0.00061 -0.01898 -0.00464 -0.01250 14 1PX -0.01224 -0.18973 0.01847 -0.12927 -0.00884 15 1PY -0.00361 0.02002 -0.02019 0.02057 0.01898 16 1PZ 0.01488 -0.12326 0.03873 -0.09045 0.01912 17 5 H 1S -0.01067 0.00703 -0.00085 -0.00832 -0.01609 18 6 H 1S 0.55645 0.32377 -0.46034 -0.58099 -0.00856 19 7 C 1S -0.01991 0.00616 0.03030 -0.00050 0.26905 20 1PX -0.00855 0.00729 -0.00013 0.00377 0.07435 21 1PY -0.00696 0.01572 0.02199 -0.01820 0.47564 22 1PZ 0.01069 0.00690 0.00257 -0.00079 0.00982 23 8 C 1S 0.02009 -0.01830 -0.00899 0.02151 -0.01187 24 1PX 0.01840 0.02946 -0.01645 0.04906 -0.01609 25 1PY 0.01351 -0.02018 -0.00497 0.01067 -0.00649 26 1PZ -0.02429 0.04996 0.00614 -0.00284 0.02254 27 9 H 1S 0.00084 -0.00482 0.00879 0.00882 -0.01741 28 10 C 1S 0.00385 -0.00485 -0.00218 0.00599 -0.02468 29 1PX 0.00096 -0.00931 0.00085 -0.00301 -0.01147 30 1PY 0.00130 0.00158 0.00010 0.00099 0.00056 31 1PZ -0.00040 -0.00260 0.00163 -0.00593 0.01512 32 11 C 1S 0.02299 -0.01453 -0.01577 0.01623 -0.00167 33 1PX 0.01734 -0.16587 0.01544 -0.09344 -0.00792 34 1PY 0.01564 0.01679 -0.01161 0.02886 -0.01598 35 1PZ -0.02317 -0.08835 0.03287 -0.08998 0.00818 36 12 H 1S -0.00717 0.00644 0.00152 -0.00777 0.03948 37 13 H 1S 0.00534 -0.00364 -0.00305 0.00458 0.00561 38 14 H 1S -0.00664 0.00606 0.00676 -0.00632 0.05088 39 15 S 1S 0.00019 0.00130 -0.00044 0.00139 -0.00019 40 1PX 0.00022 -0.00262 0.00033 -0.00144 0.00263 41 1PY -0.00005 -0.00020 0.00013 -0.00011 -0.00005 42 1PZ 0.00005 0.00052 -0.00014 0.00049 0.00019 43 1D 0 0.00000 0.00007 -0.00002 0.00005 -0.00007 44 1D+1 0.00000 -0.00057 0.00012 -0.00049 0.00028 45 1D-1 -0.00001 -0.00042 0.00010 -0.00039 0.00008 46 1D+2 0.00000 0.00022 -0.00004 0.00024 0.00001 47 1D-2 0.00002 0.00002 -0.00004 0.00005 -0.00007 48 16 O 1S -0.00005 0.00028 -0.00002 0.00022 -0.00020 49 1PX -0.00007 0.00460 -0.00108 0.00384 -0.00176 50 1PY -0.00021 0.00095 -0.00017 0.00059 -0.00040 51 1PZ 0.00006 0.00149 -0.00031 0.00128 -0.00087 52 17 O 1S -0.00003 -0.00027 0.00003 -0.00026 0.00011 53 1PX -0.00013 0.00311 -0.00076 0.00237 -0.00161 54 1PY 0.00007 0.00069 -0.00014 0.00067 -0.00028 55 1PZ 0.00009 0.00033 -0.00010 0.00033 -0.00024 56 18 H 1S 0.55496 0.15218 0.79422 -0.02556 -0.00725 57 19 H 1S 0.00756 0.00162 0.00690 0.00033 0.05370 6 7 8 9 10 6 1PX 0.96085 7 1PY -0.00051 0.94799 8 1PZ 0.00423 -0.00328 0.95459 9 3 C 1S -0.19563 0.25822 0.34492 1.08915 10 1PX 0.06420 0.15656 0.30071 0.00081 0.96265 11 1PY 0.15103 -0.13080 -0.30465 -0.01466 -0.00237 12 1PZ 0.29684 -0.31297 -0.25837 -0.00872 0.01130 13 4 C 1S 0.00532 -0.01149 -0.01009 0.32923 0.05579 14 1PX 0.00854 -0.00022 -0.00221 -0.05108 0.66083 15 1PY -0.01564 0.01207 0.02490 -0.51512 -0.15317 16 1PZ -0.00768 0.00213 0.01816 -0.03282 0.36184 17 5 H 1S 0.00886 0.02256 -0.00907 0.03970 0.02640 18 6 H 1S -0.00470 -0.01896 0.00055 0.05385 0.03276 19 7 C 1S -0.08336 -0.45881 0.00970 -0.01186 -0.00651 20 1PX 0.18531 -0.14281 0.08658 -0.00051 0.00891 21 1PY -0.15580 -0.64250 0.00318 -0.02778 -0.02061 22 1PZ 0.08144 -0.01535 0.14469 -0.00678 -0.00275 23 8 C 1S 0.00771 -0.00807 -0.01268 0.26900 -0.24986 24 1PX 0.01417 -0.01671 -0.01122 0.26185 -0.00915 25 1PY 0.00859 0.00161 -0.01366 0.22010 -0.21156 26 1PZ -0.00748 0.02387 0.02306 -0.33797 0.36235 27 9 H 1S 0.00976 -0.01334 -0.01703 -0.00777 0.00620 28 10 C 1S 0.00983 0.01306 -0.01058 -0.00154 0.00268 29 1PX -0.03636 0.01550 -0.03115 -0.00622 0.00339 30 1PY 0.00808 -0.02015 -0.00222 -0.01573 0.01444 31 1PZ -0.03067 -0.01539 -0.01770 0.00792 -0.00706 32 11 C 1S 0.00083 0.00447 -0.00005 -0.02454 0.00525 33 1PX 0.00503 0.01307 0.00147 0.00279 -0.04761 34 1PY -0.00348 0.02094 0.00982 -0.01709 0.01228 35 1PZ -0.00342 -0.01523 0.00429 -0.00760 -0.01368 36 12 H 1S -0.02442 0.03473 0.04274 -0.01516 0.01157 37 13 H 1S -0.00235 -0.00568 0.00192 0.05075 -0.04011 38 14 H 1S -0.01440 -0.07381 0.00268 0.00565 -0.00296 39 15 S 1S -0.00143 0.00021 -0.00063 -0.00034 -0.00204 40 1PX -0.00900 0.00139 -0.00285 0.00422 -0.01152 41 1PY 0.00008 0.00065 -0.00004 0.00085 -0.00277 42 1PZ -0.00096 0.00019 0.00045 0.00174 -0.00589 43 1D 0 0.00024 0.00002 0.00009 0.00008 -0.00045 44 1D+1 -0.00084 0.00009 -0.00022 0.00045 -0.00140 45 1D-1 0.00021 0.00001 0.00015 0.00020 -0.00015 46 1D+2 -0.00073 0.00018 -0.00033 0.00009 -0.00085 47 1D-2 0.00024 0.00003 0.00004 -0.00028 0.00045 48 16 O 1S 0.00057 -0.00001 0.00032 0.00020 -0.00050 49 1PX 0.00187 -0.00069 -0.00024 -0.00270 0.00448 50 1PY 0.00092 -0.00010 0.00044 0.00006 0.00020 51 1PZ 0.00117 -0.00010 0.00023 -0.00066 0.00093 52 17 O 1S 0.00005 -0.00017 0.00008 -0.00018 0.00095 53 1PX 0.00370 -0.00057 0.00115 -0.00277 0.00396 54 1PY -0.00027 0.00030 -0.00029 0.00015 -0.00108 55 1PZ 0.00059 0.00002 0.00004 -0.00115 0.00155 56 18 H 1S -0.00872 0.00851 0.01434 -0.01746 -0.01008 57 19 H 1S -0.03041 0.04364 0.05438 -0.00866 -0.01180 11 12 13 14 15 11 1PY 0.95435 12 1PZ 0.00143 0.95422 13 4 C 1S 0.49547 0.02558 1.12503 14 1PX -0.14986 0.36219 0.00768 1.06647 15 1PY -0.58248 -0.08862 0.06194 0.00192 1.03745 16 1PZ -0.09483 0.37883 0.00522 -0.06004 0.00021 17 5 H 1S -0.03108 -0.04461 -0.00723 -0.00086 0.00989 18 6 H 1S -0.03935 -0.05627 0.00757 0.00465 0.00323 19 7 C 1S 0.01022 0.01168 0.02007 -0.00029 -0.02935 20 1PX 0.00613 0.00273 0.00411 0.04479 -0.01318 21 1PY 0.01950 0.03135 0.03299 -0.00922 -0.04462 22 1PZ -0.00532 0.01190 0.00241 0.02991 -0.00537 23 8 C 1S -0.23295 0.31799 -0.01989 0.01709 0.01567 24 1PX -0.22330 0.36072 -0.00215 0.01093 0.01670 25 1PY -0.09048 0.23201 -0.01521 0.00313 0.00886 26 1PZ 0.25149 -0.21401 -0.00007 -0.00573 -0.02466 27 9 H 1S -0.01161 -0.01380 0.55476 0.42921 0.41363 28 10 C 1S 0.00226 -0.00270 0.02293 -0.00487 -0.02614 29 1PX -0.00297 -0.00848 0.00536 -0.15650 0.01655 30 1PY 0.01084 -0.01779 0.03234 0.01901 -0.04078 31 1PZ 0.00545 0.00979 0.00025 -0.10501 0.01192 32 11 C 1S 0.01810 -0.00406 0.00387 -0.00056 -0.00782 33 1PX 0.00319 -0.01694 0.00042 -0.00458 0.00142 34 1PY 0.01039 -0.00126 0.00128 0.00054 -0.00386 35 1PZ 0.01024 -0.03657 -0.00065 -0.00393 -0.00147 36 12 H 1S 0.01921 -0.01082 -0.01064 -0.00338 0.00998 37 13 H 1S -0.03889 0.05050 -0.00676 0.00232 0.01086 38 14 H 1S -0.00500 0.00331 0.00534 -0.00075 -0.00654 39 15 S 1S 0.00009 -0.00159 0.00010 0.00208 -0.00092 40 1PX -0.00135 -0.00770 0.00004 -0.00399 -0.00009 41 1PY 0.00088 -0.00178 0.00058 -0.00349 0.00026 42 1PZ -0.00066 -0.00252 0.00000 0.00059 -0.00059 43 1D 0 0.00001 -0.00004 -0.00005 -0.00007 -0.00004 44 1D+1 -0.00020 -0.00078 -0.00006 -0.00090 0.00014 45 1D-1 0.00001 0.00009 -0.00002 -0.00080 0.00015 46 1D+2 0.00005 -0.00076 0.00003 -0.00030 -0.00010 47 1D-2 0.00014 0.00019 -0.00020 0.00060 -0.00026 48 16 O 1S 0.00008 -0.00002 0.00012 -0.00040 0.00003 49 1PX 0.00067 0.00240 -0.00012 0.00641 -0.00101 50 1PY -0.00021 0.00086 -0.00018 0.00087 -0.00006 51 1PZ 0.00047 0.00072 0.00038 0.00016 -0.00012 52 17 O 1S -0.00024 0.00062 -0.00040 0.00063 -0.00008 53 1PX 0.00102 0.00265 -0.00087 0.00568 -0.00133 54 1PY 0.00044 -0.00074 0.00034 -0.00137 -0.00015 55 1PZ 0.00061 0.00051 -0.00026 0.00106 -0.00051 56 18 H 1S 0.01258 0.01747 0.00084 0.00653 -0.00573 57 19 H 1S -0.01120 0.01162 0.55654 -0.34903 0.42141 16 17 18 19 20 16 1PZ 1.11468 17 5 H 1S 0.00239 0.84628 18 6 H 1S -0.00438 0.01950 0.84181 19 7 C 1S -0.00333 0.56811 -0.02002 1.11467 20 1PX 0.02920 0.32702 -0.00241 0.03279 1.00325 21 1PY -0.00933 -0.42295 -0.02242 -0.02647 -0.02356 22 1PZ 0.02124 -0.59286 -0.00138 -0.05297 -0.02344 23 8 C 1S -0.02073 0.00774 -0.00757 -0.02040 0.00550 24 1PX -0.00049 0.00240 -0.00776 -0.00713 -0.18492 25 1PY -0.00250 -0.00118 -0.00495 0.00587 0.02206 26 1PZ 0.00620 -0.00152 0.01075 0.01059 -0.12050 27 9 H 1S -0.54708 -0.00336 -0.00135 0.00422 0.00043 28 10 C 1S 0.00407 0.04883 -0.00148 0.00183 0.00680 29 1PX -0.10675 0.03151 -0.00040 -0.00463 0.01017 30 1PY 0.01965 -0.03842 -0.00190 -0.00356 -0.01061 31 1PZ -0.06972 -0.05691 -0.00061 0.00584 -0.01237 32 11 C 1S -0.00154 -0.01716 0.00488 0.31773 -0.28249 33 1PX -0.00300 -0.00891 0.00306 0.28095 0.43494 34 1PY -0.00077 -0.01145 0.00469 0.23261 -0.26860 35 1PZ -0.00265 0.00698 -0.00312 -0.35557 0.65400 36 12 H 1S 0.00375 0.01173 0.00978 0.00773 -0.00119 37 13 H 1S -0.00206 -0.01317 -0.00059 0.03869 -0.03078 38 14 H 1S 0.00009 -0.01482 -0.00424 -0.01800 0.00899 39 15 S 1S 0.00140 0.00061 0.00009 -0.00021 -0.00132 40 1PX -0.00295 0.00045 0.00045 0.00089 -0.00325 41 1PY -0.00206 -0.00035 -0.00001 -0.00058 0.00226 42 1PZ 0.00029 0.00003 0.00005 -0.00043 0.00102 43 1D 0 -0.00008 -0.00005 0.00000 0.00003 0.00059 44 1D+1 -0.00061 -0.00005 0.00002 0.00019 -0.00038 45 1D-1 -0.00059 -0.00008 -0.00002 0.00012 0.00064 46 1D+2 -0.00023 0.00008 0.00002 -0.00014 -0.00027 47 1D-2 0.00033 0.00001 -0.00001 0.00003 0.00011 48 16 O 1S -0.00021 0.00011 0.00000 -0.00042 0.00078 49 1PX 0.00446 0.00125 0.00010 -0.00100 -0.00221 50 1PY 0.00060 -0.00053 0.00005 -0.00007 0.00179 51 1PZ 0.00030 0.00039 -0.00008 -0.00087 0.00151 52 17 O 1S 0.00028 -0.00001 0.00001 0.00025 -0.00059 53 1PX 0.00394 0.00014 -0.00008 -0.00055 0.00095 54 1PY -0.00081 0.00016 -0.00002 -0.00052 0.00104 55 1PZ 0.00061 0.00011 -0.00005 -0.00001 -0.00081 56 18 H 1S -0.01011 0.00439 0.00479 0.05538 0.01546 57 19 H 1S 0.59566 0.00983 0.00569 -0.00758 -0.00135 21 22 23 24 25 21 1PY 1.00156 22 1PZ 0.03580 1.03276 23 8 C 1S -0.00945 -0.00888 1.11439 24 1PX 0.02234 -0.12379 -0.02402 1.01504 25 1PY -0.01644 0.02718 0.04587 -0.02519 1.00920 26 1PZ 0.03221 -0.08191 0.04195 -0.01261 0.03447 27 9 H 1S 0.00703 0.00096 0.05548 0.03886 0.04057 28 10 C 1S -0.00531 -0.01067 0.31774 -0.06041 -0.50048 29 1PX 0.00743 -0.00598 0.07438 0.65371 -0.18556 30 1PY 0.00774 0.01426 0.50388 -0.18122 -0.58537 31 1PZ -0.00976 0.01728 0.00764 0.35833 -0.08623 32 11 C 1S -0.20608 0.36518 0.00182 -0.00353 0.00866 33 1PX -0.26643 0.65336 -0.00077 -0.00435 -0.00932 34 1PY 0.00190 0.16643 -0.00888 0.00852 0.01901 35 1PZ 0.16225 -0.00456 -0.00011 -0.00621 0.01993 36 12 H 1S 0.00186 0.00140 0.56796 -0.31641 0.44395 37 13 H 1S -0.02136 0.03802 -0.01865 0.00136 0.01695 38 14 H 1S 0.00163 -0.01331 0.03879 -0.00575 -0.05296 39 15 S 1S 0.00043 -0.00068 -0.00102 0.00015 -0.00029 40 1PX 0.00181 -0.00073 0.00305 -0.00930 0.00166 41 1PY -0.00063 0.00089 0.00006 0.00142 0.00087 42 1PZ 0.00015 0.00165 0.00283 -0.01107 0.00156 43 1D 0 -0.00019 0.00030 0.00034 -0.00117 0.00026 44 1D+1 0.00017 -0.00017 0.00035 -0.00095 0.00019 45 1D-1 -0.00020 0.00026 0.00028 -0.00008 0.00018 46 1D+2 0.00011 -0.00015 -0.00035 0.00073 -0.00003 47 1D-2 -0.00010 -0.00013 -0.00045 0.00114 -0.00015 48 16 O 1S -0.00015 0.00066 0.00051 -0.00136 0.00039 49 1PX 0.00027 -0.00151 -0.00251 0.00446 -0.00118 50 1PY -0.00038 0.00117 0.00123 -0.00315 0.00048 51 1PZ -0.00050 0.00100 -0.00045 0.00210 -0.00005 52 17 O 1S 0.00016 -0.00027 0.00001 -0.00033 -0.00022 53 1PX -0.00060 0.00012 -0.00220 0.00422 -0.00097 54 1PY -0.00029 0.00053 -0.00019 0.00119 0.00021 55 1PZ -0.00002 -0.00105 -0.00231 0.00463 -0.00080 56 18 H 1S 0.07210 -0.00513 0.00423 0.00375 0.00230 57 19 H 1S -0.01409 -0.00187 -0.02010 -0.01249 -0.00921 26 27 28 29 30 26 1PZ 1.03886 27 9 H 1S -0.04830 0.84110 28 10 C 1S -0.03153 -0.00732 1.10770 29 1PX 0.35825 -0.00231 -0.03715 1.01534 30 1PY -0.08812 -0.01163 -0.03943 0.02251 0.99679 31 1PZ 0.36300 0.00140 0.04211 -0.02257 -0.03001 32 11 C 1S 0.00930 -0.00208 0.26324 0.19664 -0.24914 33 1PX -0.01181 0.00099 -0.18838 0.10916 0.14149 34 1PY -0.00375 -0.00197 0.26754 0.14300 -0.13627 35 1PZ 0.00705 -0.00224 0.34564 0.32721 -0.31834 36 12 H 1S 0.58375 0.00450 -0.01671 -0.00333 -0.01544 37 13 H 1S 0.00580 0.01171 0.57106 -0.42773 -0.38811 38 14 H 1S -0.00302 0.00069 -0.01925 -0.01028 0.01089 39 15 S 1S -0.00070 0.00025 -0.00085 0.00354 -0.00027 40 1PX -0.00975 0.00077 0.00154 -0.00637 0.00222 41 1PY 0.00126 0.00016 -0.00092 0.00254 -0.00068 42 1PZ -0.00927 0.00040 0.00156 -0.00676 0.00243 43 1D 0 -0.00083 0.00005 0.00010 -0.00103 0.00031 44 1D+1 -0.00118 0.00006 0.00011 -0.00083 0.00030 45 1D-1 -0.00004 0.00003 0.00016 -0.00070 0.00013 46 1D+2 0.00028 0.00002 -0.00048 0.00172 -0.00030 47 1D-2 0.00084 0.00009 -0.00028 0.00135 -0.00030 48 16 O 1S -0.00084 0.00000 0.00014 -0.00099 0.00025 49 1PX 0.00437 -0.00023 -0.00130 0.00687 -0.00172 50 1PY -0.00200 0.00004 0.00106 -0.00434 0.00100 51 1PZ 0.00217 -0.00016 -0.00076 0.00153 -0.00049 52 17 O 1S -0.00035 0.00010 0.00040 -0.00100 0.00021 53 1PX 0.00397 0.00050 -0.00080 0.00501 -0.00111 54 1PY 0.00090 0.00013 -0.00088 0.00181 -0.00038 55 1PZ 0.00322 0.00019 -0.00121 0.00628 -0.00130 56 18 H 1S -0.00549 0.04332 -0.00209 -0.00125 0.00139 57 19 H 1S 0.01641 0.00502 0.00483 0.00248 0.00555 31 32 33 34 35 31 1PZ 1.02280 32 11 C 1S -0.35344 1.10673 33 1PX 0.32600 -0.01573 0.99988 34 1PY -0.32189 -0.06811 0.01314 1.06251 35 1PZ -0.26008 0.00473 0.01468 -0.00724 0.98319 36 12 H 1S 0.00444 0.04851 -0.02920 0.04365 0.05418 37 13 H 1S 0.55120 -0.01864 0.00964 -0.01400 -0.01617 38 14 H 1S 0.01834 0.57147 -0.13677 -0.78572 0.00600 39 15 S 1S 0.00185 -0.00041 0.00081 0.00016 0.00043 40 1PX -0.00591 0.00092 -0.00155 0.00167 -0.00103 41 1PY 0.00260 -0.00071 0.00282 -0.00125 0.00169 42 1PZ -0.00550 0.00025 0.00029 0.00085 0.00068 43 1D 0 -0.00063 0.00003 0.00004 -0.00007 0.00003 44 1D+1 -0.00080 0.00010 -0.00062 0.00025 -0.00040 45 1D-1 -0.00032 0.00003 -0.00018 -0.00009 -0.00012 46 1D+2 0.00114 -0.00020 0.00086 -0.00019 0.00046 47 1D-2 0.00105 -0.00012 0.00011 -0.00019 0.00003 48 16 O 1S -0.00054 -0.00016 0.00090 -0.00015 0.00062 49 1PX 0.00495 -0.00073 0.00294 -0.00068 0.00155 50 1PY -0.00272 0.00043 -0.00027 -0.00002 0.00017 51 1PZ 0.00137 -0.00088 0.00212 -0.00050 0.00125 52 17 O 1S -0.00084 0.00029 -0.00098 0.00031 -0.00061 53 1PX 0.00392 -0.00057 0.00081 -0.00066 0.00050 54 1PY 0.00139 -0.00066 0.00195 -0.00051 0.00119 55 1PZ 0.00442 -0.00045 0.00044 -0.00049 0.00002 56 18 H 1S 0.00254 -0.00734 -0.00605 -0.00705 0.00790 57 19 H 1S -0.00150 -0.00149 -0.00096 -0.00054 0.00162 36 37 38 39 40 36 12 H 1S 0.84736 37 13 H 1S -0.01494 0.85395 38 14 H 1S -0.01322 -0.01095 0.85091 39 15 S 1S 0.00110 0.00086 0.00061 1.90175 40 1PX 0.00070 0.00026 0.00030 -0.07359 0.76739 41 1PY 0.00013 -0.00057 -0.00050 -0.12570 0.01688 42 1PZ 0.00200 0.00106 0.00038 0.20291 -0.03438 43 1D 0 0.00023 0.00003 -0.00005 0.03962 -0.01306 44 1D+1 -0.00001 -0.00004 -0.00004 0.03523 -0.05668 45 1D-1 0.00000 -0.00014 -0.00010 -0.15709 0.03983 46 1D+2 0.00012 0.00010 0.00006 0.13934 -0.01620 47 1D-2 0.00010 0.00007 0.00003 0.06964 0.01075 48 16 O 1S 0.00021 0.00002 0.00003 0.06075 0.10874 49 1PX 0.00010 0.00041 0.00067 -0.02508 0.56299 50 1PY 0.00018 -0.00011 -0.00042 0.16787 0.24437 51 1PZ 0.00017 0.00017 0.00043 0.06244 0.31353 52 17 O 1S -0.00010 -0.00001 0.00001 0.06059 -0.02535 53 1PX 0.00045 0.00025 0.00019 0.04698 0.66261 54 1PY 0.00038 0.00023 0.00016 -0.14045 0.06403 55 1PZ 0.00036 0.00005 0.00007 -0.10327 0.04910 56 18 H 1S -0.00335 0.00065 0.01165 0.00010 0.00041 57 19 H 1S 0.01954 -0.00424 -0.00063 0.00034 0.00053 41 42 43 44 45 41 1PY 0.80408 42 1PZ -0.04803 0.84962 43 1D 0 -0.05010 -0.03628 0.06408 44 1D+1 -0.00675 0.04130 -0.00118 0.03164 45 1D-1 0.00584 -0.08358 -0.00427 -0.03949 0.19579 46 1D+2 -0.09827 0.08535 0.06334 0.00983 -0.12320 47 1D-2 -0.01126 0.04810 0.02820 0.04424 -0.05573 48 16 O 1S -0.20945 -0.28029 0.01303 -0.04192 0.11797 49 1PX 0.18620 0.31763 -0.06003 -0.11436 -0.18751 50 1PY 0.14841 -0.62251 0.20738 -0.11990 0.14430 51 1PZ -0.46624 -0.13491 -0.15830 -0.09056 0.26183 52 17 O 1S 0.36451 0.02757 -0.05452 -0.01240 0.06929 53 1PX 0.12328 0.04334 0.00332 0.09611 0.00065 54 1PY -0.65715 -0.02579 0.14156 0.04430 -0.24325 55 1PZ -0.18146 0.56946 0.13706 -0.06065 0.31252 56 18 H 1S 0.00007 0.00002 -0.00001 0.00001 -0.00003 57 19 H 1S 0.00039 0.00036 0.00004 0.00005 0.00000 46 47 48 49 50 46 1D+2 0.15380 47 1D-2 0.03981 0.09121 48 16 O 1S -0.06541 -0.04817 1.86932 49 1PX 0.16961 -0.14969 0.07046 1.57815 50 1PY 0.10112 -0.05438 -0.17292 0.03828 1.51611 51 1PZ -0.26099 -0.19734 -0.18024 -0.00860 -0.10351 52 17 O 1S -0.11540 -0.03515 0.05564 -0.03567 -0.03464 53 1PX -0.07799 0.27330 -0.02524 -0.29504 -0.11919 54 1PY 0.30865 0.12876 -0.07924 0.03459 0.08407 55 1PZ 0.01978 -0.01082 0.08071 -0.11518 0.28317 56 18 H 1S 0.00004 -0.00001 0.00000 0.00010 0.00003 57 19 H 1S 0.00005 0.00006 0.00003 -0.00012 -0.00002 51 52 53 54 55 51 1PZ 1.60572 52 17 O 1S 0.10482 1.86934 53 1PX -0.09810 -0.02903 1.58086 54 1PY -0.14318 0.25312 0.03801 1.49218 55 1PZ -0.04511 0.04857 -0.01511 -0.08847 1.62972 56 18 H 1S -0.00003 -0.00001 -0.00002 0.00002 -0.00004 57 19 H 1S -0.00005 0.00008 0.00064 0.00038 0.00052 56 57 56 18 H 1S 0.84159 57 19 H 1S -0.00136 0.84191 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12463 2 1PX 0.00000 1.03795 3 1PY 0.00000 0.00000 1.13510 4 1PZ 0.00000 0.00000 0.00000 1.05499 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08958 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96085 7 1PY 0.00000 0.94799 8 1PZ 0.00000 0.00000 0.95459 9 3 C 1S 0.00000 0.00000 0.00000 1.08915 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96265 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95435 12 1PZ 0.00000 0.95422 13 4 C 1S 0.00000 0.00000 1.12503 14 1PX 0.00000 0.00000 0.00000 1.06647 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03745 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11468 17 5 H 1S 0.00000 0.84628 18 6 H 1S 0.00000 0.00000 0.84181 19 7 C 1S 0.00000 0.00000 0.00000 1.11467 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00325 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00156 22 1PZ 0.00000 1.03276 23 8 C 1S 0.00000 0.00000 1.11439 24 1PX 0.00000 0.00000 0.00000 1.01504 25 1PY 0.00000 0.00000 0.00000 0.00000 1.00920 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.03886 27 9 H 1S 0.00000 0.84110 28 10 C 1S 0.00000 0.00000 1.10770 29 1PX 0.00000 0.00000 0.00000 1.01534 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99679 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.02280 32 11 C 1S 0.00000 1.10673 33 1PX 0.00000 0.00000 0.99988 34 1PY 0.00000 0.00000 0.00000 1.06251 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.98319 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84736 37 13 H 1S 0.00000 0.85395 38 14 H 1S 0.00000 0.00000 0.85091 39 15 S 1S 0.00000 0.00000 0.00000 1.90175 40 1PX 0.00000 0.00000 0.00000 0.00000 0.76739 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.80408 42 1PZ 0.00000 0.84962 43 1D 0 0.00000 0.00000 0.06408 44 1D+1 0.00000 0.00000 0.00000 0.03164 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.19579 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.15380 47 1D-2 0.00000 0.09121 48 16 O 1S 0.00000 0.00000 1.86932 49 1PX 0.00000 0.00000 0.00000 1.57815 50 1PY 0.00000 0.00000 0.00000 0.00000 1.51611 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.60572 52 17 O 1S 0.00000 1.86934 53 1PX 0.00000 0.00000 1.58086 54 1PY 0.00000 0.00000 0.00000 1.49218 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62972 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84159 57 19 H 1S 0.00000 0.84191 Gross orbital populations: 1 1 1 C 1S 1.12463 2 1PX 1.03795 3 1PY 1.13510 4 1PZ 1.05499 5 2 C 1S 1.08958 6 1PX 0.96085 7 1PY 0.94799 8 1PZ 0.95459 9 3 C 1S 1.08915 10 1PX 0.96265 11 1PY 0.95435 12 1PZ 0.95422 13 4 C 1S 1.12503 14 1PX 1.06647 15 1PY 1.03745 16 1PZ 1.11468 17 5 H 1S 0.84628 18 6 H 1S 0.84181 19 7 C 1S 1.11467 20 1PX 1.00325 21 1PY 1.00156 22 1PZ 1.03276 23 8 C 1S 1.11439 24 1PX 1.01504 25 1PY 1.00920 26 1PZ 1.03886 27 9 H 1S 0.84110 28 10 C 1S 1.10770 29 1PX 1.01534 30 1PY 0.99679 31 1PZ 1.02280 32 11 C 1S 1.10673 33 1PX 0.99988 34 1PY 1.06251 35 1PZ 0.98319 36 12 H 1S 0.84736 37 13 H 1S 0.85395 38 14 H 1S 0.85091 39 15 S 1S 1.90175 40 1PX 0.76739 41 1PY 0.80408 42 1PZ 0.84962 43 1D 0 0.06408 44 1D+1 0.03164 45 1D-1 0.19579 46 1D+2 0.15380 47 1D-2 0.09121 48 16 O 1S 1.86932 49 1PX 1.57815 50 1PY 1.51611 51 1PZ 1.60572 52 17 O 1S 1.86934 53 1PX 1.58086 54 1PY 1.49218 55 1PZ 1.62972 56 18 H 1S 0.84159 57 19 H 1S 0.84191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.352664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.953013 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.343639 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.152237 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.177490 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841098 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142632 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.152305 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847355 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850906 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859348 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.569306 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841907 Mulliken charges: 1 1 C -0.352664 2 C 0.046987 3 C 0.039632 4 C -0.343639 5 H 0.153720 6 H 0.158188 7 C -0.152237 8 C -0.177490 9 H 0.158902 10 C -0.142632 11 C -0.152305 12 H 0.152645 13 H 0.146051 14 H 0.149094 15 S 1.140652 16 O -0.569306 17 O -0.572102 18 H 0.158410 19 H 0.158093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036065 2 C 0.046987 3 C 0.039632 4 C -0.026644 7 C 0.001483 8 C -0.024845 10 C 0.003419 11 C -0.003211 15 S 1.140652 16 O -0.569306 17 O -0.572102 APT charges: 1 1 C -0.352664 2 C 0.046987 3 C 0.039632 4 C -0.343639 5 H 0.153720 6 H 0.158188 7 C -0.152237 8 C -0.177490 9 H 0.158902 10 C -0.142632 11 C -0.152305 12 H 0.152645 13 H 0.146051 14 H 0.149094 15 S 1.140652 16 O -0.569306 17 O -0.572102 18 H 0.158410 19 H 0.158093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036065 2 C 0.046987 3 C 0.039632 4 C -0.026644 7 C 0.001483 8 C -0.024845 10 C 0.003419 11 C -0.003211 15 S 1.140652 16 O -0.569306 17 O -0.572102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3212 Y= -0.2600 Z= 1.5561 Tot= 1.6101 N-N= 3.274924459387D+02 E-N=-5.836311288766D+02 KE=-3.417620080485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187908 -0.899730 2 O -1.119794 -0.876587 3 O -1.090160 -1.103833 4 O -1.012928 -1.021803 5 O -0.990339 -1.004535 6 O -0.903080 -0.909774 7 O -0.836451 -0.853252 8 O -0.767372 -0.773861 9 O -0.736357 -0.586300 10 O -0.719726 -0.733584 11 O -0.629022 -0.625485 12 O -0.605389 -0.577246 13 O -0.592132 -0.610783 14 O -0.560516 -0.382191 15 O -0.545371 -0.373202 16 O -0.540823 -0.361597 17 O -0.528257 -0.527286 18 O -0.524065 -0.498785 19 O -0.505717 -0.526073 20 O -0.493149 -0.492346 21 O -0.486859 -0.489545 22 O -0.448551 -0.444448 23 O -0.440727 -0.269324 24 O -0.440075 -0.265800 25 O -0.426805 -0.441141 26 O -0.400824 -0.421734 27 O -0.398450 -0.417479 28 O -0.352165 -0.240922 29 O -0.318909 -0.359453 30 V -0.028478 -0.310495 31 V -0.013743 -0.117881 32 V 0.015631 -0.079552 33 V 0.037317 -0.272106 34 V 0.038722 -0.272737 35 V 0.093915 -0.238466 36 V 0.113061 -0.000285 37 V 0.139910 -0.218287 38 V 0.142551 -0.214775 39 V 0.153671 -0.229817 40 V 0.167139 -0.199273 41 V 0.188301 -0.202732 42 V 0.196754 -0.214875 43 V 0.198096 -0.225311 44 V 0.211335 -0.207801 45 V 0.214818 -0.224047 46 V 0.217743 -0.238288 47 V 0.219298 -0.232121 48 V 0.221857 -0.222354 49 V 0.223975 -0.214897 50 V 0.227593 -0.220448 51 V 0.228300 -0.244624 52 V 0.239752 -0.242808 53 V 0.306257 -0.042660 54 V 0.314116 -0.115684 55 V 0.317410 -0.086633 56 V 0.329123 -0.092979 57 V 0.354963 -0.039782 Total kinetic energy from orbitals=-3.417620080485D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.966 4.679 123.800 -33.567 14.523 67.084 This type of calculation cannot be archived. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:44:15 2018.