Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Al der\Exo\exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.07859 1.61247 0. C -3.56948 0.94825 -1.11342 C -3.05388 -0.43958 -0.96743 C -3.69788 -1.24392 0.10468 C -4.74388 -0.5406 0.87919 C -4.69041 0.8396 1.00821 H -4.14204 2.6948 0.02323 H -5.22046 1.34064 1.81878 C -3.35771 -2.51181 0.38042 C -2.06827 -0.88985 -1.7557 H -3.27721 1.49771 -2.01037 H -5.29481 -1.14223 1.60279 S -6.09358 -0.56563 -1.01505 O -5.26805 0.37221 -1.79244 O -6.35773 -1.95369 -1.20962 H -1.61218 -0.29892 -2.53706 H -1.64878 -1.88357 -1.67606 H -2.59488 -3.05711 -0.15463 H -3.82772 -3.09616 1.15766 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 -4.078591 1.612466 0.000000 2 6 0 -3.569477 0.948247 -1.113422 3 6 0 -3.053884 -0.439583 -0.967429 4 6 0 -3.697877 -1.243922 0.104677 5 6 0 -4.743883 -0.540603 0.879193 6 6 0 -4.690406 0.839599 1.008208 7 1 0 -4.142044 2.694798 0.023227 8 1 0 -5.220460 1.340636 1.818780 9 6 0 -3.357706 -2.511811 0.380423 10 6 0 -2.068268 -0.889855 -1.755698 11 1 0 -3.277214 1.497706 -2.010370 12 1 0 -5.294811 -1.142229 1.602787 13 16 0 -6.093577 -0.565629 -1.015046 14 8 0 -5.268047 0.372209 -1.792444 15 8 0 -6.357729 -1.953695 -1.209616 16 1 0 -1.612183 -0.298922 -2.537062 17 1 0 -1.648780 -1.883566 -1.676064 18 1 0 -2.594879 -3.057106 -0.154634 19 1 0 -3.827724 -3.096159 1.157661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.489347 1.487690 0.000000 4 C 2.883549 2.511146 1.486977 0.000000 5 C 2.418946 2.750712 2.505257 1.479412 0.000000 6 C 1.410009 2.401999 2.866645 2.478415 1.387250 7 H 1.084439 2.161075 3.462634 3.964522 3.400398 8 H 2.164652 3.387849 3.952998 3.454902 2.156156 9 C 4.204053 3.774708 2.490611 1.341378 2.460878 10 C 3.658618 2.458611 1.339982 2.498396 3.771411 11 H 2.167248 1.091714 2.211491 3.488109 3.828237 12 H 3.411226 3.837272 3.481591 2.192002 1.090442 13 S 3.136014 2.944924 3.042678 2.730062 2.326036 14 O 2.483123 1.917819 2.498434 2.945570 2.871518 15 O 4.401721 4.025527 3.642332 3.050567 2.994069 16 H 4.021599 2.722716 2.135892 3.495988 4.640771 17 H 4.575523 3.467680 2.135783 2.789083 4.232322 18 H 4.902062 4.232253 2.778983 2.138103 3.466959 19 H 4.855333 4.645614 3.488873 2.134577 2.729058 6 7 8 9 10 6 C 0.000000 7 H 2.170864 0.000000 8 H 1.090423 2.494142 0.000000 9 C 3.660895 5.277457 4.514429 0.000000 10 C 4.183993 4.507201 5.261967 2.975971 0.000000 11 H 3.397356 2.513260 4.296890 4.668897 2.688281 12 H 2.155568 4.306583 2.493351 2.668765 4.664086 13 S 2.834980 3.939147 3.525159 3.635925 4.105703 14 O 2.897546 3.155783 3.739125 4.085135 3.439875 15 O 3.937156 5.295059 4.617053 3.440909 4.453026 16 H 4.831214 4.681627 5.889072 4.056531 1.080623 17 H 4.885942 5.483190 5.946958 2.746681 1.081561 18 H 4.574685 5.959006 5.488914 1.079601 2.745488 19 H 4.031966 5.909393 4.697014 1.080036 4.055998 11 12 13 14 15 11 H 0.000000 12 H 4.908651 0.000000 13 S 3.630416 2.797060 0.000000 14 O 2.297314 3.717772 1.471526 0.000000 15 O 4.694992 3.114142 1.426310 2.633804 0.000000 16 H 2.505515 5.604575 4.740312 3.790807 5.198134 17 H 3.767832 4.959232 4.682961 4.266282 4.732514 18 H 4.965446 3.747655 4.380486 4.646337 4.060732 19 H 5.607413 2.483611 4.032162 4.775691 3.648308 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 3.774816 2.141740 0.000000 19 H 5.136549 3.774676 1.800986 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): 1.2955175 1.1016122 0.9364361 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -7.707419072086 3.047119327562 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -6.745333041668 1.791927325303 -2.104062650330 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 -5.771003475636 -0.830691293700 -1.828175863011 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 -6.987973877131 -2.350671721699 0.197810862412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -8.964638750486 -1.021591427644 1.661433987950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -8.863581866078 1.586612360417 1.905237004984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.827327864396 5.092430392421 0.043892668889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -9.865238761718 2.533435072860 3.436996095970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 -6.345143848781 -4.746634698597 0.718895284651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -3.908459163445 -1.681582059006 -3.317788392055 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 H11 Shell 11 S 6 bf 35 - 35 -6.193036012893 2.830254356552 -3.799048725769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -10.005741789425 -2.158499802067 3.028828479349 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 S13 Shell 13 SPD 6 bf 37 - 45 -11.515190773685 -1.068883713845 -1.918158952281 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 O14 Shell 14 SP 6 bf 46 - 49 -9.955165159204 0.703373263168 -3.387228268534 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 O15 Shell 15 SP 6 bf 50 - 53 -12.014365711139 -3.691948308215 -2.285842965957 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 H16 Shell 16 S 6 bf 54 - 54 -3.046583420128 -0.564880526122 -4.794352362151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -3.115741727413 -3.559423704242 -3.167301941189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.903609732010 -5.777092910229 -0.292215910833 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 -7.233349146308 -5.850892384896 2.187662244723 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 349.5546158524 Hartrees. Integral buffers will 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540317647E-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=5.59D-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 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.07804 -0.28541 -0.14945 0.33856 0.18680 2 1PX -0.00907 0.00761 -0.01282 -0.05067 0.06063 3 1PY -0.04381 0.11363 0.05613 -0.06450 -0.01346 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08534 -0.30690 -0.16305 0.07352 0.37937 6 1PX -0.02479 0.03351 -0.03789 -0.08467 0.03943 7 1PY -0.03188 0.05140 0.02829 0.11766 -0.01502 8 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 9 3 C 1S 0.09643 -0.29671 -0.24430 -0.34324 0.25808 10 1PX -0.03862 0.04825 -0.00091 -0.09982 0.08184 11 1PY 0.00442 -0.03580 0.00903 0.13130 0.13768 12 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14812 13 4 C 1S 0.12208 -0.26232 -0.25375 -0.26371 -0.35630 14 1PX -0.03358 0.00491 -0.00988 -0.11112 0.06799 15 1PY 0.03010 -0.07158 -0.01765 0.11338 0.12598 16 1PZ -0.01254 0.01807 0.00648 0.07667 -0.13453 17 5 C 1S 0.13613 -0.25192 -0.18786 0.16744 -0.33901 18 1PX 0.00151 -0.06307 -0.05363 -0.03934 -0.04866 19 1PY 0.01138 -0.07122 -0.01115 0.16975 0.05828 20 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 21 6 C 1S 0.09749 -0.28304 -0.16295 0.39602 -0.11295 22 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03167 23 1PY -0.03261 0.04338 0.03446 0.00731 0.12225 24 1PZ -0.03771 0.08731 0.03377 -0.06431 -0.04832 25 7 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 26 8 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04955 27 9 C 1S 0.04180 -0.10383 -0.14568 -0.28326 -0.36015 28 1PX -0.01340 0.01273 0.01487 -0.00353 0.05869 29 1PY 0.02798 -0.06515 -0.07022 -0.08497 -0.10816 30 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 31 10 C 1S 0.02796 -0.12917 -0.14399 -0.36940 0.27122 32 1PX -0.01888 0.05783 0.04949 0.08635 -0.05892 33 1PY 0.00558 -0.02881 -0.01940 -0.01333 0.08019 34 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02173 35 11 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 36 12 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 37 13 S 1S 0.61124 0.09345 0.11894 -0.00069 -0.01375 38 1PX 0.10419 -0.14133 0.14544 -0.02205 -0.02978 39 1PY -0.13467 -0.27096 0.30282 -0.02924 -0.03419 40 1PZ -0.12866 -0.01758 -0.14970 0.05175 -0.03985 41 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 42 1D+1 -0.02007 0.00940 -0.03638 0.00885 -0.00191 43 1D-1 -0.01504 0.02116 -0.04635 0.00977 0.00683 44 1D+2 -0.05945 -0.04307 0.01944 -0.00414 -0.00795 45 1D-2 0.05843 0.00228 0.02861 -0.00222 0.00452 46 14 O 1S 0.37404 -0.27270 0.59730 -0.10082 0.01968 47 1PX -0.09397 -0.01976 -0.13304 0.02327 0.05902 48 1PY -0.16052 0.01286 -0.12027 0.03723 0.02315 49 1PZ 0.11543 -0.08210 0.09270 0.00980 0.00277 50 15 O 1S 0.47369 0.42963 -0.33876 0.05213 0.09466 51 1PX 0.07202 0.01596 -0.00635 -0.00252 -0.00486 52 1PY 0.25710 0.15231 -0.07580 0.01189 0.02036 53 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 54 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 55 17 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07424 56 18 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.24213 0.32344 -0.10589 0.11441 -0.23693 2 1PX -0.09567 -0.09880 0.06961 0.05356 -0.02412 3 1PY -0.02693 0.08060 0.00927 0.05519 -0.13168 4 1PZ 0.19831 0.16184 -0.17870 -0.08843 0.07239 5 2 C 1S -0.33547 -0.18359 0.25068 0.03588 0.13538 6 1PX 0.05832 -0.05446 0.02304 0.03271 0.13163 7 1PY -0.12474 0.14169 0.12683 0.11893 -0.20570 8 1PZ -0.05988 0.06649 -0.16672 0.07628 -0.11323 9 3 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 10 1PX 0.15810 0.17224 0.10654 0.04913 -0.04390 11 1PY -0.10560 -0.14108 0.17718 0.00790 0.17910 12 1PZ -0.11526 -0.08503 -0.21662 -0.03611 -0.06270 13 4 C 1S -0.14364 -0.12558 -0.21662 -0.03475 -0.20506 14 1PX -0.04410 0.13568 -0.14328 -0.08778 0.13446 15 1PY 0.15776 -0.24444 -0.14885 -0.02410 -0.07251 16 1PZ -0.02108 0.00192 0.22552 0.04799 -0.10416 17 5 C 1S 0.26472 -0.26041 0.27557 0.04584 -0.13657 18 1PX -0.06614 -0.04450 -0.12063 -0.06007 -0.12140 19 1PY 0.15825 0.10308 -0.05335 -0.10342 0.22554 20 1PZ 0.07082 0.06083 0.16306 -0.06815 0.08529 21 6 C 1S 0.29883 0.26217 -0.04296 -0.15157 0.21144 22 1PX -0.07647 0.01657 -0.08197 0.01038 -0.11089 23 1PY -0.13490 0.25074 -0.19088 -0.00725 -0.01522 24 1PZ 0.09299 -0.02093 0.09140 -0.08066 0.13660 25 7 H 1S -0.11857 0.19702 -0.04710 0.08136 -0.18727 26 8 H 1S 0.15837 0.17143 -0.00709 -0.11082 0.18937 27 9 C 1S -0.31329 0.32633 0.18664 -0.00418 0.24493 28 1PX 0.01842 0.05537 -0.03906 -0.02798 0.09304 29 1PY -0.03382 -0.06701 -0.13313 -0.01890 -0.20264 30 1PZ 0.00026 -0.01790 0.10704 0.02075 0.00347 31 10 C 1S 0.37686 0.25397 0.17506 0.10574 -0.22436 32 1PX -0.01631 0.06090 0.11029 0.06740 -0.15779 33 1PY 0.00807 -0.06978 0.04450 -0.01533 0.12661 34 1PZ 0.01200 -0.02089 -0.14252 -0.05517 0.09115 35 11 H 1S -0.14882 -0.07830 0.24036 0.01708 0.07499 36 12 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 37 13 S 1S 0.04863 -0.00908 -0.07793 0.48625 0.16515 38 1PX 0.00664 -0.04608 -0.00325 0.00176 -0.02102 39 1PY 0.02471 0.02007 -0.01871 0.05945 0.01557 40 1PZ 0.02892 -0.06763 0.04457 0.06961 -0.00785 41 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 42 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 43 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 44 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 45 1D-2 -0.00062 0.00758 -0.00102 -0.00608 0.00178 46 14 O 1S -0.05033 0.05063 0.13598 -0.46262 -0.15591 47 1PX -0.06765 -0.08124 0.09725 -0.18368 -0.01980 48 1PY -0.04200 0.00063 0.08558 -0.16080 -0.08153 49 1PZ -0.00739 -0.02128 -0.03069 0.16085 0.04603 50 15 O 1S -0.05660 0.04159 0.08323 -0.46897 -0.14911 51 1PX -0.00089 -0.01636 -0.00749 0.04848 0.00604 52 1PY 0.00395 0.00395 -0.03589 0.22335 0.09512 53 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00177 54 16 H 1S 0.16671 0.11899 0.18435 0.08558 -0.14789 55 17 H 1S 0.16068 0.17271 0.08386 0.07090 -0.19839 56 18 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01921 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 1 1 C 1S 0.05133 0.05343 -0.17606 0.04414 0.02460 2 1PX -0.00532 -0.04681 -0.10280 -0.22716 -0.02615 3 1PY 0.37516 -0.04621 -0.13176 0.11034 -0.09771 4 1PZ 0.05536 0.27909 0.07090 0.06428 0.05881 5 2 C 1S 0.01777 -0.08540 0.12935 -0.10509 -0.04555 6 1PX 0.14267 0.14205 -0.02166 -0.21246 -0.05811 7 1PY 0.10339 -0.26806 -0.00726 -0.15046 0.01231 8 1PZ -0.22023 0.05080 -0.25301 -0.11522 -0.01721 9 3 C 1S 0.10192 0.05169 -0.19247 0.06068 0.01379 10 1PX 0.10622 0.03487 -0.17832 -0.09612 0.11205 11 1PY -0.05226 0.28939 0.06647 -0.07542 -0.03544 12 1PZ -0.09402 -0.14281 0.02784 -0.15029 -0.02895 13 4 C 1S 0.10776 -0.00381 0.20185 -0.07756 -0.01244 14 1PX 0.01855 -0.20459 -0.02377 -0.15943 0.02569 15 1PY -0.13196 0.01911 -0.13038 0.00014 0.02380 16 1PZ 0.03498 0.23201 0.02455 -0.13325 0.08839 17 5 C 1S 0.02497 -0.03169 -0.19434 0.00665 0.01796 18 1PX -0.08859 0.18953 0.13264 -0.20740 0.09518 19 1PY -0.22096 -0.18531 0.05536 -0.16332 0.04549 20 1PZ 0.17323 -0.10051 -0.16701 -0.14022 0.00417 21 6 C 1S 0.02568 -0.00267 0.16628 -0.06200 0.01402 22 1PX -0.13843 0.17879 -0.07010 -0.10974 0.13508 23 1PY 0.20488 0.20110 0.15780 0.16875 -0.05286 24 1PZ 0.27302 -0.11688 0.09396 -0.12454 -0.11957 25 7 H 1S 0.26499 0.00276 -0.17103 0.10618 -0.05228 26 8 H 1S 0.25636 -0.05638 0.20647 -0.00558 -0.12395 27 9 C 1S -0.09740 0.04188 -0.04110 0.01145 0.00164 28 1PX -0.11130 -0.20705 -0.09406 -0.05514 -0.00448 29 1PY 0.23958 -0.05003 0.27969 -0.15998 0.00222 30 1PZ -0.00745 0.25401 -0.07197 -0.00964 0.07398 31 10 C 1S -0.08614 0.02140 0.04887 -0.00330 0.00371 32 1PX -0.19243 -0.01482 0.23066 -0.13389 -0.07495 33 1PY 0.13866 0.32315 -0.04160 -0.01143 0.03678 34 1PZ 0.12263 -0.13232 -0.27546 0.00272 0.09418 35 11 H 1S 0.18596 -0.13227 0.20934 -0.07812 -0.01423 36 12 H 1S 0.18973 -0.04818 -0.23820 0.07843 -0.03625 37 13 S 1S 0.03186 -0.05670 0.05920 0.02815 0.06488 38 1PX -0.06203 0.02476 0.03823 0.21757 -0.34978 39 1PY -0.01930 0.00612 -0.07837 -0.12511 -0.19333 40 1PZ -0.06151 -0.10184 0.04246 0.35100 0.04441 41 1D 0 0.01043 0.01005 -0.01309 -0.02747 -0.01871 42 1D+1 -0.00405 -0.01059 0.00633 0.01265 0.03870 43 1D-1 -0.00604 -0.00949 0.02104 0.01385 0.03301 44 1D+2 -0.00446 0.00744 0.00372 0.00856 -0.04227 45 1D-2 -0.00694 -0.00215 -0.00773 -0.01597 0.00763 46 14 O 1S 0.02523 -0.02452 -0.01034 0.07329 0.25967 47 1PX -0.06847 -0.07685 0.18711 0.42666 0.11837 48 1PY -0.01290 -0.11988 0.01732 0.09788 0.35947 49 1PZ -0.11537 -0.05197 0.02295 0.17446 -0.32366 50 15 O 1S -0.06902 0.03807 -0.11005 -0.05872 -0.29030 51 1PX -0.01211 0.00793 0.06277 0.18285 -0.17730 52 1PY 0.06422 -0.05228 0.11261 0.00573 0.49731 53 1PZ -0.01494 -0.06058 0.03371 0.25412 0.10880 54 16 H 1S -0.10104 0.17823 0.21310 -0.04765 -0.05550 55 17 H 1S -0.17566 -0.20026 0.09370 -0.02894 -0.04084 56 18 H 1S -0.18189 -0.14759 -0.13367 0.03759 -0.02827 57 19 H 1S -0.10085 0.21087 -0.13462 0.07775 0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00796 0.01973 0.05441 0.06014 0.00987 2 1PX -0.07392 0.08712 0.06317 -0.00195 -0.15048 3 1PY -0.23083 -0.14886 -0.26754 0.15230 -0.17530 4 1PZ -0.07601 -0.08063 -0.05553 0.03502 0.33395 5 2 C 1S -0.00238 0.05705 0.02046 -0.08678 0.06669 6 1PX -0.08824 -0.06095 -0.09753 0.02730 0.13659 7 1PY 0.07365 -0.24046 0.01334 -0.07869 -0.08484 8 1PZ 0.05952 0.35179 0.18166 0.02260 -0.23623 9 3 C 1S -0.02943 0.06386 -0.03985 -0.01767 -0.04792 10 1PX 0.20830 -0.15386 0.11828 -0.05725 -0.02200 11 1PY -0.04345 0.19287 -0.03210 0.09034 0.09057 12 1PZ -0.15753 0.16790 -0.14632 0.00051 -0.09797 13 4 C 1S 0.00135 -0.01615 -0.07046 0.02139 -0.04279 14 1PX 0.06592 0.09339 0.05947 0.11371 -0.08131 15 1PY -0.30192 -0.04410 -0.28480 -0.09300 -0.06073 16 1PZ 0.07365 -0.05235 0.04330 -0.08588 0.04565 17 5 C 1S -0.05819 -0.05733 -0.01957 0.07287 0.08065 18 1PX -0.11948 -0.20906 -0.10596 -0.10234 -0.06877 19 1PY 0.08156 -0.28575 0.00235 0.11468 -0.26493 20 1PZ -0.02409 0.24687 0.18118 0.05565 0.03936 21 6 C 1S 0.02835 -0.05016 0.02262 -0.04489 0.00275 22 1PX -0.03662 -0.09601 0.08081 0.02836 0.19222 23 1PY -0.04074 0.23744 -0.03075 -0.16051 0.22100 24 1PZ -0.16142 0.19198 -0.06370 -0.09631 -0.26353 25 7 H 1S -0.16427 -0.09945 -0.16767 0.14527 -0.11328 26 8 H 1S -0.07451 0.19904 -0.06665 -0.14975 -0.14789 27 9 C 1S 0.00514 -0.01666 -0.00597 0.03883 -0.02538 28 1PX -0.13148 0.00131 -0.08930 0.27786 0.20258 29 1PY 0.29837 0.05385 0.22718 0.10767 0.02141 30 1PZ -0.01440 -0.01385 -0.04681 -0.35417 -0.26565 31 10 C 1S 0.00735 0.00820 0.01622 -0.03557 -0.03444 32 1PX -0.16041 0.20421 -0.12066 0.06115 -0.01423 33 1PY 0.19010 -0.06471 -0.02426 0.41039 -0.23051 34 1PZ 0.08676 -0.11360 0.11228 -0.28397 0.08339 35 11 H 1S -0.03011 -0.28486 -0.12002 -0.07549 0.18255 36 12 H 1S -0.03172 0.27623 0.10789 0.04786 0.19477 37 13 S 1S 0.08324 0.01494 -0.10244 -0.01645 0.02614 38 1PX -0.09752 -0.14713 0.24775 0.01297 -0.07338 39 1PY 0.22122 0.01627 -0.22175 -0.05158 0.07822 40 1PZ 0.22383 0.05494 -0.19160 0.01763 -0.04105 41 1D 0 -0.02785 -0.01572 0.01900 0.00639 0.01884 42 1D+1 0.00692 0.00166 -0.01651 -0.00018 0.00072 43 1D-1 -0.03851 -0.01423 0.04613 0.00328 -0.00692 44 1D+2 -0.01761 -0.01374 0.01091 -0.00042 0.02013 45 1D-2 0.04272 0.02792 -0.04998 -0.00845 0.00590 46 14 O 1S -0.03165 0.06167 -0.01906 0.03927 -0.03522 47 1PX -0.14939 -0.02169 0.22493 0.03977 -0.08640 48 1PY 0.22491 0.11543 -0.27638 -0.01794 -0.03496 49 1PZ 0.30937 0.03261 -0.14432 -0.08262 -0.03470 50 15 O 1S 0.15560 -0.02209 -0.11524 -0.02895 0.04481 51 1PX -0.18870 -0.15489 0.36819 0.03615 -0.13910 52 1PY -0.18127 0.07429 0.10696 0.03683 -0.07085 53 1PZ 0.18304 0.09336 -0.19432 0.02587 -0.06814 54 16 H 1S -0.01996 0.09426 -0.10277 0.31301 -0.16073 55 17 H 1S -0.16847 0.10079 -0.00891 -0.27113 0.15717 56 18 H 1S -0.17433 -0.02114 -0.11512 0.22606 0.19410 57 19 H 1S -0.08175 -0.02855 -0.08717 -0.28988 -0.22508 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01393 -0.02475 -0.02007 -0.01441 -0.01775 2 1PX 0.23389 -0.00012 -0.00236 -0.17037 -0.02154 3 1PY -0.03501 -0.27162 0.10106 -0.00924 0.15161 4 1PZ 0.11083 -0.14518 -0.05718 0.13799 -0.06841 5 2 C 1S 0.01262 -0.00893 -0.01332 -0.02245 0.02811 6 1PX 0.24335 -0.12228 -0.14527 0.00537 0.07906 7 1PY 0.07405 0.29028 -0.10669 0.02229 -0.22344 8 1PZ 0.08281 0.07644 0.01723 -0.18334 0.10281 9 3 C 1S -0.03452 -0.04448 -0.04348 0.04805 0.01400 10 1PX 0.22933 0.12086 0.19126 0.06802 -0.01517 11 1PY 0.12758 -0.22681 0.13701 -0.01658 0.26743 12 1PZ 0.12679 -0.01662 -0.06569 0.31440 -0.14273 13 4 C 1S -0.01097 0.05922 -0.01310 -0.00028 -0.02217 14 1PX 0.04337 -0.19057 0.05807 0.34514 -0.21440 15 1PY 0.04396 0.19178 0.08700 0.12191 -0.15436 16 1PZ 0.15223 -0.04063 0.38586 0.00605 0.05710 17 5 C 1S -0.02546 0.01970 0.01616 -0.02544 0.03157 18 1PX 0.11112 0.07830 0.32449 -0.11161 -0.00652 19 1PY -0.03417 -0.27578 -0.05550 -0.01020 0.07452 20 1PZ -0.02634 -0.14705 0.05660 0.21082 -0.20358 21 6 C 1S 0.01884 0.01849 -0.02197 -0.01485 -0.01093 22 1PX 0.12866 -0.08654 0.06717 0.07198 -0.16967 23 1PY 0.04817 0.24699 0.00818 0.03777 -0.07962 24 1PZ 0.11681 0.08670 0.19160 -0.15008 0.00708 25 7 H 1S -0.04413 -0.23508 0.07062 -0.00462 0.11685 26 8 H 1S 0.05078 0.20162 0.08739 -0.12584 0.03963 27 9 C 1S -0.00616 -0.03413 -0.00244 -0.00932 0.02432 28 1PX 0.14143 0.13483 0.31053 0.06153 -0.05697 29 1PY 0.02551 -0.22122 0.08542 0.04162 0.05399 30 1PZ -0.02482 -0.13626 0.00950 0.25344 -0.17094 31 10 C 1S -0.00685 0.02526 0.02044 -0.02436 -0.00176 32 1PX 0.11308 -0.11766 -0.01463 0.21325 -0.00321 33 1PY 0.01715 0.25480 0.02107 0.09300 -0.15156 34 1PZ 0.17757 -0.01611 0.16143 0.03934 0.06436 35 11 H 1S 0.03112 0.04156 -0.10530 0.13487 -0.14191 36 12 H 1S -0.05401 0.02149 -0.07532 0.15505 -0.13180 37 13 S 1S -0.01805 -0.01486 -0.01442 0.00225 0.01010 38 1PX 0.15756 0.01986 0.04154 0.07866 -0.01527 39 1PY -0.09075 0.00147 0.00758 0.02849 0.04087 40 1PZ 0.23820 -0.06408 -0.01599 -0.01514 -0.00997 41 1D 0 -0.01428 0.00538 -0.06633 -0.03508 0.00385 42 1D+1 -0.03733 0.02826 0.00004 0.03145 0.06191 43 1D-1 -0.10346 0.02707 0.05095 0.05471 0.05395 44 1D+2 -0.05558 -0.03055 0.00596 -0.07805 -0.08067 45 1D-2 -0.03528 -0.04135 0.07989 -0.04014 -0.08782 46 14 O 1S 0.09008 -0.00612 -0.03966 -0.02417 0.02293 47 1PX -0.11748 -0.13457 0.29919 -0.06766 -0.26334 48 1PY -0.00402 0.18047 -0.00335 0.31998 0.45070 49 1PZ -0.09740 -0.02566 0.45190 0.23537 -0.03810 50 15 O 1S -0.01741 -0.00600 -0.00746 -0.00335 -0.00090 51 1PX 0.34254 0.16685 -0.12726 0.37738 0.36512 52 1PY -0.09760 0.01836 0.12916 0.05466 0.02958 53 1PZ 0.58564 -0.18206 -0.15910 -0.21923 -0.25676 54 16 H 1S -0.05932 0.09753 -0.08504 0.08570 -0.11972 55 17 H 1S 0.03392 -0.19992 0.01438 -0.02384 0.12621 56 18 H 1S 0.07645 0.18526 0.14065 -0.09529 0.04077 57 19 H 1S -0.07539 -0.04703 -0.14561 0.11025 -0.09704 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 0.02447 0.00937 0.01364 0.00400 -0.00843 2 1PX 0.22730 -0.28872 0.29732 0.34800 -0.07853 3 1PY -0.01006 -0.01735 -0.00345 -0.01375 -0.00498 4 1PZ 0.13245 -0.19338 0.13712 0.16163 -0.01462 5 2 C 1S -0.00254 0.03748 -0.02465 -0.03011 -0.04541 6 1PX -0.00904 -0.19587 0.00238 0.31195 0.38711 7 1PY 0.01173 -0.08173 0.01144 0.10117 0.11412 8 1PZ -0.02205 -0.02822 0.03182 0.11187 0.14927 9 3 C 1S 0.00908 0.02229 -0.01615 -0.02094 0.00097 10 1PX -0.29947 -0.20365 -0.01517 -0.08338 0.14619 11 1PY -0.17614 -0.04538 -0.05451 -0.06302 0.05724 12 1PZ -0.24421 -0.20376 -0.02231 -0.09128 0.15015 13 4 C 1S -0.01217 -0.00003 -0.01492 0.00265 0.03658 14 1PX -0.05206 0.22522 0.07132 0.13664 0.10485 15 1PY -0.03668 0.12836 0.00477 0.05289 0.09002 16 1PZ -0.12345 0.28628 0.02066 0.10025 0.13088 17 5 C 1S -0.03094 -0.01029 -0.02568 0.04645 -0.03441 18 1PX 0.21669 0.10209 -0.00615 -0.32080 0.21248 19 1PY 0.02113 -0.02850 0.00462 -0.00703 0.00227 20 1PZ 0.29968 0.07026 0.00059 -0.33082 0.20893 21 6 C 1S 0.01957 -0.02223 -0.00676 -0.00623 -0.00453 22 1PX 0.38021 -0.15281 0.22000 -0.14884 -0.32961 23 1PY -0.06055 0.02470 0.00742 0.05344 0.03042 24 1PZ 0.20121 -0.06956 0.15622 -0.08970 -0.23392 25 7 H 1S 0.00037 0.00067 -0.00584 -0.03003 -0.02013 26 8 H 1S -0.04560 0.01667 0.01261 0.03335 -0.01407 27 9 C 1S -0.00913 -0.00278 0.00236 0.00993 -0.01639 28 1PX -0.08836 0.32186 0.04938 0.25309 -0.24074 29 1PY -0.05586 0.13991 0.03359 0.13797 -0.13715 30 1PZ -0.06619 0.27244 0.06370 0.25999 -0.23399 31 10 C 1S -0.00324 0.00502 0.00382 -0.00729 -0.01185 32 1PX -0.26776 -0.24796 -0.04979 -0.20652 -0.26163 33 1PY -0.12558 -0.12720 -0.00753 -0.11286 -0.14215 34 1PZ -0.28297 -0.22853 -0.04371 -0.20844 -0.26867 35 11 H 1S 0.01786 -0.04273 -0.02767 0.02046 0.00749 36 12 H 1S 0.04873 0.00283 -0.01169 -0.02064 0.01357 37 13 S 1S -0.07731 0.08658 0.44589 -0.16646 0.03220 38 1PX 0.00733 -0.07382 -0.12416 0.15784 -0.23786 39 1PY 0.01400 0.04309 0.13959 -0.07886 0.06243 40 1PZ -0.04215 -0.05581 0.25367 0.12205 0.08091 41 1D 0 -0.07784 0.04278 0.11477 -0.02346 -0.03153 42 1D+1 -0.01021 -0.01825 0.05344 0.02127 -0.03510 43 1D-1 -0.03036 -0.05029 0.11237 0.02884 0.03873 44 1D+2 -0.09211 -0.00134 0.16187 -0.03612 0.02206 45 1D-2 0.03769 -0.07818 -0.18858 0.08822 -0.01166 46 14 O 1S -0.01593 -0.05195 0.01685 0.07105 0.07900 47 1PX -0.14062 -0.16406 0.32400 -0.02337 0.22376 48 1PY 0.19385 -0.04141 0.13968 0.01651 -0.08687 49 1PZ 0.29006 -0.26714 -0.22716 0.11356 0.12206 50 15 O 1S -0.00853 0.00700 0.02567 0.00384 0.00490 51 1PX 0.14816 0.16937 0.05893 -0.12282 0.14667 52 1PY 0.10279 -0.14963 -0.38227 0.18999 -0.00924 53 1PZ 0.11994 0.19604 -0.28049 -0.15906 -0.02609 54 16 H 1S 0.01937 -0.00781 0.00906 -0.00136 0.00200 55 17 H 1S -0.01163 0.01028 -0.01418 0.00170 0.00377 56 18 H 1S -0.00871 0.01985 -0.01311 -0.01405 0.01243 57 19 H 1S 0.01533 -0.01972 0.00787 0.00753 0.00085 31 32 33 34 35 V V V V V Eigenvalues -- -0.01505 0.02235 0.02840 0.04469 0.08418 1 1 C 1S -0.01434 0.01217 -0.02158 0.03428 -0.01233 2 1PX -0.30613 -0.12610 -0.05458 0.35525 -0.22773 3 1PY -0.00331 -0.01394 0.01607 -0.01023 0.00505 4 1PZ -0.15982 -0.09653 -0.02643 0.16167 -0.17103 5 2 C 1S -0.01008 -0.00884 0.04214 0.02867 -0.04263 6 1PX 0.11999 0.11815 -0.29104 -0.28250 0.28519 7 1PY 0.04867 0.04051 -0.07929 -0.10825 0.11137 8 1PZ 0.05659 0.04035 -0.10681 -0.12841 0.10043 9 3 C 1S 0.02360 0.01141 -0.00110 -0.01015 0.01822 10 1PX 0.06512 -0.17896 0.24296 -0.18062 -0.27411 11 1PY 0.07917 -0.07644 0.12379 -0.12027 -0.08821 12 1PZ 0.06576 -0.16534 0.23465 -0.15810 -0.29008 13 4 C 1S -0.03184 0.00920 -0.02809 -0.00766 -0.01590 14 1PX 0.08546 -0.11713 0.18503 0.29443 0.32297 15 1PY -0.00283 -0.05172 0.06071 0.13832 0.13111 16 1PZ 0.01880 -0.11571 0.14201 0.32241 0.21987 17 5 C 1S -0.04902 -0.02273 0.06787 -0.01125 0.06491 18 1PX 0.13952 0.08552 -0.27827 0.07667 -0.16294 19 1PY 0.00343 -0.00645 -0.01276 0.01449 -0.00374 20 1PZ 0.15004 0.07225 -0.30874 0.07945 -0.21411 21 6 C 1S -0.00381 0.00679 -0.01461 -0.04644 0.01439 22 1PX 0.17009 0.06103 0.32944 -0.26545 0.23652 23 1PY 0.01576 0.00089 -0.00078 0.04201 0.03283 24 1PZ 0.10357 0.02951 0.22453 -0.15662 0.11151 25 7 H 1S -0.00389 -0.00995 0.02332 -0.00279 -0.01750 26 8 H 1S -0.01342 -0.00746 0.02407 0.01982 0.01669 27 9 C 1S 0.00014 -0.00293 0.01623 -0.00513 0.01018 28 1PX -0.07870 0.12947 -0.17848 -0.27174 -0.18759 29 1PY -0.03469 0.05493 -0.06034 -0.13404 -0.07115 30 1PZ -0.07332 0.12328 -0.16691 -0.25921 -0.18184 31 10 C 1S -0.01144 -0.00517 0.00778 0.01237 -0.01647 32 1PX -0.10289 0.17881 -0.24027 0.14074 0.19116 33 1PY -0.06514 0.08399 -0.11278 0.08161 0.08224 34 1PZ -0.12006 0.16382 -0.21959 0.15561 0.15309 35 11 H 1S 0.00140 0.00308 0.01406 0.01213 -0.03223 36 12 H 1S -0.00845 -0.01035 -0.00874 -0.00362 0.01357 37 13 S 1S 0.04970 -0.14192 -0.12265 -0.02403 0.01201 38 1PX 0.53271 -0.29420 -0.18796 0.15878 -0.15702 39 1PY -0.17406 0.24580 0.16401 0.10920 -0.27230 40 1PZ 0.42141 0.52543 0.10328 0.17943 -0.09145 41 1D 0 0.05772 -0.04586 -0.01116 0.00269 0.04049 42 1D+1 0.01464 -0.10243 -0.03630 -0.01004 -0.01125 43 1D-1 0.02461 0.02046 -0.01896 0.01375 -0.05214 44 1D+2 0.00583 -0.10106 -0.07512 -0.07964 0.10676 45 1D-2 0.03703 0.07239 0.04473 0.03257 -0.00167 46 14 O 1S 0.01567 0.10148 0.00278 -0.04183 0.07405 47 1PX -0.20404 -0.05731 -0.07615 -0.12917 0.01477 48 1PY 0.07917 -0.33093 -0.19724 -0.03331 0.02201 49 1PZ -0.17887 -0.02622 -0.03022 -0.13229 0.16061 50 15 O 1S -0.01037 0.09087 0.05518 0.04673 -0.08249 51 1PX -0.28774 0.21474 0.13662 -0.03511 0.02444 52 1PY 0.04107 0.22569 0.12885 0.11062 -0.15415 53 1PZ -0.21228 -0.20562 -0.03512 -0.05621 -0.00555 54 16 H 1S -0.00355 -0.00189 0.00267 0.00544 -0.01120 55 17 H 1S 0.00987 0.00416 -0.00389 -0.01035 0.01445 56 18 H 1S -0.00786 0.00052 -0.01046 0.00642 -0.01308 57 19 H 1S 0.00335 -0.00014 0.00412 -0.00438 0.01351 36 37 38 39 40 V V V V V Eigenvalues -- 0.10158 0.13394 0.13873 0.15207 0.16633 1 1 C 1S -0.01791 0.00776 -0.00210 -0.03316 0.09904 2 1PX -0.12775 0.04547 -0.11588 0.12997 -0.24017 3 1PY 0.01180 0.07699 -0.00456 0.06386 -0.14466 4 1PZ -0.09685 0.01896 0.12286 -0.14439 0.47590 5 2 C 1S -0.03313 -0.24532 -0.01139 -0.25996 0.01619 6 1PX 0.23467 -0.18484 0.00400 -0.09487 -0.11993 7 1PY 0.07451 0.45360 0.06241 0.24899 0.18506 8 1PZ 0.08564 -0.04444 0.14937 -0.09046 0.24828 9 3 C 1S -0.01044 0.12954 0.23486 0.39678 -0.01352 10 1PX -0.05825 -0.12999 -0.27180 -0.17175 -0.04570 11 1PY -0.02455 0.52378 -0.21935 0.14358 0.15684 12 1PZ -0.09722 -0.11608 0.33496 0.14383 -0.09332 13 4 C 1S -0.00453 0.18173 -0.13347 -0.39614 -0.00495 14 1PX 0.09192 -0.12906 -0.35734 0.12386 0.18048 15 1PY 0.02940 0.26761 -0.11570 -0.31491 -0.03162 16 1PZ 0.01377 0.00065 0.48179 -0.01500 -0.12180 17 5 C 1S 0.03144 -0.10461 -0.08701 0.13813 0.00499 18 1PX -0.03693 -0.17049 -0.23593 0.27623 0.04978 19 1PY -0.00649 0.21473 0.06729 -0.24643 -0.30881 20 1PZ -0.07054 0.14753 0.13485 -0.19340 -0.06275 21 6 C 1S -0.00092 -0.00212 -0.00939 0.10607 -0.10757 22 1PX 0.12181 0.00380 -0.01825 0.05780 -0.22012 23 1PY 0.03272 0.14200 -0.03472 -0.05459 -0.41843 24 1PZ 0.04981 0.00560 0.13537 -0.20033 0.29047 25 7 H 1S -0.01205 -0.15087 -0.00756 -0.04995 0.04952 26 8 H 1S 0.01062 -0.09436 -0.11817 0.15428 -0.04969 27 9 C 1S 0.00583 0.05304 0.01826 0.05173 -0.01871 28 1PX -0.03519 -0.04813 -0.07267 0.01303 0.02790 29 1PY -0.00950 0.12026 -0.00910 0.01307 -0.04000 30 1PZ -0.03867 -0.00885 0.05616 0.00001 -0.03251 31 10 C 1S -0.01133 0.03958 0.02577 -0.09214 0.02209 32 1PX 0.05469 -0.06714 -0.07432 0.03495 -0.01147 33 1PY 0.01674 0.10831 -0.00661 -0.02546 0.05313 34 1PZ 0.02879 0.00393 0.10716 -0.03958 0.00968 35 11 H 1S -0.04498 -0.02579 0.14285 0.04356 0.15369 36 12 H 1S 0.02952 0.03795 -0.16353 0.02348 -0.14173 37 13 S 1S 0.01310 0.00169 0.00300 -0.00012 -0.00126 38 1PX 0.26345 0.00279 0.01673 -0.00921 0.00175 39 1PY 0.59688 0.01174 0.02210 0.00488 0.01683 40 1PZ -0.21678 0.00400 -0.01278 -0.00804 -0.00219 41 1D 0 -0.10769 -0.00463 -0.00166 -0.00452 -0.00194 42 1D+1 0.14322 -0.00724 0.00772 0.00543 0.00476 43 1D-1 0.18702 0.00773 0.01528 0.00170 0.00453 44 1D+2 -0.15960 0.00056 -0.00398 0.00458 -0.00163 45 1D-2 -0.07256 0.00122 -0.00831 0.00266 -0.00748 46 14 O 1S -0.14026 -0.00261 -0.00235 -0.00069 -0.00072 47 1PX 0.27720 0.01463 0.02324 0.01428 0.01130 48 1PY 0.11846 -0.00797 0.01029 -0.00439 -0.00335 49 1PZ -0.20003 0.00119 -0.00529 0.00783 -0.00601 50 15 O 1S 0.15637 0.00309 0.00563 0.00034 0.00473 51 1PX -0.03253 0.00152 -0.00518 0.00388 0.00034 52 1PY 0.25293 0.00433 0.00867 -0.00025 0.00810 53 1PZ 0.18611 0.00108 0.00957 0.00262 0.00346 54 16 H 1S -0.00804 -0.11401 0.14667 0.05953 -0.05229 55 17 H 1S 0.00525 0.16849 -0.03509 0.06208 0.05471 56 18 H 1S -0.01227 0.07270 0.12802 -0.07273 -0.06559 57 19 H 1S 0.01142 0.00789 -0.17248 -0.04764 0.05112 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19594 0.20803 0.20987 1 1 C 1S -0.20778 -0.31175 0.16063 -0.18482 0.00161 2 1PX -0.11510 0.03852 0.00080 0.02902 0.07684 3 1PY 0.28968 0.26099 0.03039 -0.00534 0.01360 4 1PZ 0.26168 0.00222 0.02371 -0.02335 -0.16566 5 2 C 1S 0.30306 0.30018 0.05087 -0.05142 -0.29590 6 1PX -0.12396 -0.04405 -0.00544 -0.07704 -0.06879 7 1PY 0.13672 0.17472 0.08876 -0.05465 -0.23482 8 1PZ 0.27965 0.01834 -0.13394 0.20522 0.24397 9 3 C 1S -0.05496 -0.08450 0.37198 0.10141 -0.04417 10 1PX -0.05690 -0.06746 0.28419 0.13232 -0.01689 11 1PY -0.04348 0.02652 -0.11986 -0.08242 0.04698 12 1PZ 0.05606 0.03897 -0.21344 -0.11753 -0.01089 13 4 C 1S -0.19524 0.14926 0.05287 -0.26579 0.16677 14 1PX 0.07139 0.05895 -0.00849 -0.11335 0.09035 15 1PY -0.06019 -0.11032 -0.07731 0.36752 -0.23030 16 1PZ -0.10307 0.04329 0.04697 -0.04461 0.02120 17 5 C 1S 0.32411 -0.21965 0.17058 -0.21948 0.00684 18 1PX 0.19885 -0.04081 -0.05962 0.06706 0.06633 19 1PY 0.29060 -0.28746 -0.01143 -0.09057 0.09275 20 1PZ -0.09329 -0.02464 0.07597 -0.10015 -0.08962 21 6 C 1S -0.16240 0.51336 0.06470 0.25025 0.18001 22 1PX -0.03393 0.02104 -0.13101 -0.04780 -0.08812 23 1PY 0.39985 -0.08318 0.13797 -0.03292 0.21985 24 1PZ 0.03848 -0.08066 0.21327 0.03712 0.15702 25 7 H 1S -0.16710 0.01339 -0.16974 0.15911 -0.00871 26 8 H 1S -0.10638 -0.29718 -0.30478 -0.20816 -0.34362 27 9 C 1S 0.08182 -0.11705 -0.02676 0.17076 -0.11652 28 1PX 0.02827 0.03169 0.01368 -0.10351 0.10228 29 1PY 0.07877 -0.17658 -0.09616 0.41616 -0.25659 30 1PZ -0.04580 0.03705 0.03235 -0.10498 0.02025 31 10 C 1S 0.06010 0.07688 -0.22724 -0.06378 0.01198 32 1PX -0.05156 -0.07389 0.36288 0.15192 -0.02600 33 1PY -0.01771 0.04319 -0.17058 -0.17745 0.12382 34 1PZ 0.07106 0.05795 -0.29317 -0.05599 -0.03428 35 11 H 1S -0.04865 -0.30272 -0.17662 0.22389 0.49870 36 12 H 1S 0.07338 0.02719 -0.22728 0.21662 0.13495 37 13 S 1S -0.00657 0.00231 0.00273 -0.00132 0.00023 38 1PX -0.01658 0.00800 -0.00029 0.00244 -0.00294 39 1PY -0.01055 0.00563 0.00317 0.00264 0.00333 40 1PZ -0.00272 0.01296 -0.00319 0.00746 -0.00809 41 1D 0 0.00851 0.00303 0.00366 -0.00586 -0.00357 42 1D+1 0.00172 -0.01024 -0.00301 0.00029 0.00968 43 1D-1 -0.00591 -0.00915 -0.00556 0.00203 0.00900 44 1D+2 0.00730 -0.01096 -0.00576 0.00439 0.00518 45 1D-2 0.00421 0.00038 0.00385 -0.00456 -0.00433 46 14 O 1S 0.00323 -0.00155 0.00046 -0.00094 -0.00235 47 1PX -0.01576 -0.00885 0.00460 -0.00172 0.00689 48 1PY -0.01002 -0.00515 -0.00374 -0.00069 0.00374 49 1PZ -0.00537 -0.00921 0.00732 -0.00657 0.00336 50 15 O 1S -0.00164 0.00128 0.00048 0.00084 0.00054 51 1PX 0.00684 -0.00319 0.00203 -0.00205 0.00121 52 1PY -0.00065 0.00225 -0.00044 0.00279 0.00024 53 1PZ 0.00201 -0.00748 0.00138 -0.00364 0.00509 54 16 H 1S 0.05379 -0.00092 -0.07671 0.04671 -0.10762 55 17 H 1S -0.06030 0.00215 -0.08668 -0.17148 0.12529 56 18 H 1S -0.09135 0.00369 -0.00827 0.09967 -0.10375 57 19 H 1S 0.03678 -0.02067 -0.04411 0.10110 -0.01031 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21974 0.22278 0.22700 1 1 C 1S -0.21528 -0.00004 0.11863 -0.00160 -0.38419 2 1PX -0.06180 0.01942 -0.03972 -0.00713 0.02355 3 1PY 0.12504 -0.09524 -0.15698 -0.26670 -0.35134 4 1PZ 0.13968 -0.03861 0.07835 0.02299 0.02078 5 2 C 1S 0.10203 0.07969 0.04151 0.01355 0.02850 6 1PX -0.11409 0.07397 0.04524 0.06654 -0.05636 7 1PY 0.05170 -0.06556 0.07379 0.10950 0.14718 8 1PZ 0.25805 -0.10164 -0.15741 -0.18721 0.04872 9 3 C 1S 0.16366 -0.06895 0.04045 0.03838 0.12067 10 1PX 0.14701 -0.03855 0.03837 -0.13349 0.05852 11 1PY -0.12394 -0.16447 0.00282 0.01675 0.00854 12 1PZ -0.11761 0.13516 -0.03183 0.13841 -0.08022 13 4 C 1S 0.12417 -0.23990 0.03264 -0.05776 0.08266 14 1PX -0.03332 0.01341 0.04138 -0.06463 -0.03664 15 1PY -0.09172 0.08401 -0.10508 -0.03678 -0.07354 16 1PZ 0.08206 -0.06458 0.00377 0.08037 0.06447 17 5 C 1S -0.16230 0.14110 -0.18597 -0.10865 0.10288 18 1PX -0.00218 0.04499 0.19272 0.09724 -0.06709 19 1PY 0.11410 -0.08340 0.20908 0.14166 0.08122 20 1PZ -0.04010 0.00037 -0.26106 -0.13132 0.09650 21 6 C 1S -0.12125 0.06193 -0.07431 -0.05254 -0.05377 22 1PX 0.15696 -0.07485 -0.12826 -0.08972 0.04042 23 1PY -0.11730 0.09079 -0.02597 0.02162 0.16178 24 1PZ -0.23566 0.09980 0.20393 0.14054 -0.06103 25 7 H 1S 0.04028 0.09502 0.05177 0.23784 0.57911 26 8 H 1S 0.33127 -0.16395 -0.11732 -0.09499 0.02051 27 9 C 1S -0.08333 0.03386 -0.11450 0.19042 -0.08593 28 1PX -0.10744 -0.15878 -0.15308 0.11552 0.16339 29 1PY -0.12341 0.23134 -0.04370 -0.11011 -0.05277 30 1PZ 0.17492 0.05428 0.18503 -0.06732 -0.14126 31 10 C 1S -0.03895 -0.03083 -0.27218 0.39432 -0.23999 32 1PX 0.22179 -0.07637 -0.09874 0.12175 -0.01100 33 1PY 0.13470 0.48750 -0.03200 0.00465 0.00697 34 1PZ -0.29055 -0.17792 0.11796 -0.13426 0.01380 35 11 H 1S 0.12075 -0.11169 -0.18290 -0.17763 -0.04454 36 12 H 1S 0.20299 -0.12751 0.46953 0.26506 -0.11765 37 13 S 1S -0.00189 -0.00080 -0.00175 -0.00091 -0.00087 38 1PX 0.00307 -0.00321 0.00017 -0.00057 -0.00218 39 1PY -0.00198 -0.00069 -0.00315 -0.00255 -0.00021 40 1PZ 0.00472 -0.00169 0.00458 0.00254 -0.00286 41 1D 0 0.00621 0.00022 -0.00427 -0.00388 0.00905 42 1D+1 -0.00683 0.00543 -0.00131 -0.00131 -0.00426 43 1D-1 0.00664 -0.00697 -0.00085 0.00127 0.00508 44 1D+2 0.00066 -0.00026 0.00256 0.00479 0.00023 45 1D-2 0.00065 0.00074 0.00700 0.00314 0.00239 46 14 O 1S -0.00002 0.00044 0.00133 0.00166 -0.00104 47 1PX -0.00411 -0.00372 -0.00358 0.00027 0.00021 48 1PY -0.00517 0.00112 -0.00088 -0.00059 -0.00582 49 1PZ -0.00888 0.00131 -0.00093 0.00012 -0.00277 50 15 O 1S 0.00012 -0.00018 -0.00114 -0.00063 0.00040 51 1PX -0.00119 0.00083 -0.00007 0.00079 0.00183 52 1PY 0.00143 -0.00004 -0.00110 -0.00080 0.00078 53 1PZ -0.00121 -0.00002 -0.00423 -0.00195 0.00322 54 16 H 1S -0.32212 -0.32350 0.31992 -0.39285 0.17023 55 17 H 1S 0.09124 0.47141 0.16972 -0.27415 0.17895 56 18 H 1S 0.17678 0.18639 0.24226 -0.26535 -0.15085 57 19 H 1S -0.18645 -0.01640 -0.14828 -0.10484 0.20483 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27504 0.28503 0.29043 1 1 C 1S 0.16181 0.00788 -0.00414 0.00363 -0.00137 2 1PX -0.03953 -0.00720 -0.00677 -0.00262 0.00206 3 1PY 0.15601 0.07100 -0.00104 0.00088 0.00005 4 1PZ 0.04947 0.01093 -0.00011 -0.00219 0.00139 5 2 C 1S 0.06099 0.04092 -0.00899 -0.00529 0.00685 6 1PX 0.02515 -0.00337 0.01620 0.00978 -0.01260 7 1PY -0.02002 -0.04009 0.00620 0.00181 0.00301 8 1PZ -0.03826 0.03306 0.02110 0.00226 -0.00974 9 3 C 1S 0.09444 -0.01335 0.00049 -0.00077 0.00333 10 1PX 0.02132 0.09197 -0.00083 -0.00289 0.00281 11 1PY -0.14177 -0.07164 -0.00035 0.00035 0.00098 12 1PZ 0.05472 -0.06285 -0.00101 -0.00036 -0.00125 13 4 C 1S -0.01375 -0.02571 0.00135 0.00213 0.00534 14 1PX -0.15779 -0.07122 -0.00101 -0.01222 0.00090 15 1PY -0.03313 0.20902 0.00050 0.00362 -0.00013 16 1PZ 0.18905 -0.01942 0.00129 -0.00906 0.00655 17 5 C 1S -0.21702 -0.08036 0.00046 -0.01588 -0.01945 18 1PX 0.01178 -0.03178 -0.00551 0.02389 0.01814 19 1PY 0.07475 -0.03338 0.00172 -0.00499 0.00653 20 1PZ -0.08054 0.02375 0.00119 0.01864 0.03390 21 6 C 1S -0.02118 0.03326 -0.00250 0.00323 0.00011 22 1PX 0.00159 0.01358 0.00374 -0.00151 -0.00510 23 1PY -0.14191 -0.05754 0.00048 -0.00411 -0.00178 24 1PZ 0.00939 -0.02712 0.00106 0.00196 -0.00773 25 7 H 1S -0.25042 -0.06140 0.00278 -0.00297 0.00117 26 8 H 1S 0.05734 0.01752 0.00218 -0.00241 0.00193 27 9 C 1S -0.13854 0.53330 0.00029 0.00372 -0.00179 28 1PX 0.30181 0.07299 0.00068 0.00289 -0.00007 29 1PY 0.08936 -0.19310 -0.00066 0.00290 -0.00417 30 1PZ -0.36091 0.00898 -0.00003 0.00152 -0.00193 31 10 C 1S -0.12874 -0.23339 0.00029 0.00106 -0.00212 32 1PX 0.00461 -0.06334 0.00092 -0.00050 0.00106 33 1PY 0.14808 0.08670 -0.00020 0.00023 -0.00118 34 1PZ -0.08242 0.02305 -0.00015 0.00124 -0.00144 35 11 H 1S -0.05831 0.00403 0.00233 0.00138 -0.00171 36 12 H 1S 0.21821 0.03073 -0.00145 0.00390 0.00163 37 13 S 1S 0.00038 0.00052 0.11568 -0.00104 -0.06753 38 1PX 0.00550 0.00216 -0.00460 -0.03517 -0.02574 39 1PY -0.00101 -0.00117 -0.00329 0.01123 0.01408 40 1PZ 0.00623 0.00424 -0.01821 -0.02122 0.06727 41 1D 0 -0.00303 -0.00233 -0.40016 0.79320 0.00673 42 1D+1 -0.00520 -0.00540 0.19909 0.29401 0.81968 43 1D-1 -0.00036 -0.00328 -0.43133 0.17699 -0.36598 44 1D+2 -0.00277 -0.00058 -0.25927 -0.21923 0.20869 45 1D-2 0.00132 -0.00323 0.64517 0.43635 -0.31363 46 14 O 1S 0.00095 -0.00002 -0.06118 0.00311 0.04731 47 1PX -0.00192 -0.00266 0.13479 0.03280 -0.04589 48 1PY 0.00177 0.00081 0.06031 -0.00984 -0.11883 49 1PZ -0.00189 -0.00189 -0.17356 0.03960 0.07419 50 15 O 1S -0.00071 0.00011 -0.06418 0.00169 0.04117 51 1PX -0.00312 -0.00034 0.06444 0.06324 0.00627 52 1PY -0.00037 -0.00015 -0.19467 -0.01631 0.11782 53 1PZ -0.00465 -0.00192 -0.11896 0.06366 -0.01586 54 16 H 1S -0.03664 0.13896 -0.00064 -0.00002 0.00066 55 17 H 1S 0.21803 0.27069 -0.00047 -0.00017 0.00036 56 18 H 1S -0.24195 -0.49193 -0.00077 -0.00175 -0.00093 57 19 H 1S 0.49643 -0.41831 -0.00034 -0.00121 0.00015 56 57 V V Eigenvalues -- 0.29771 0.32659 1 1 C 1S 0.00096 0.00022 2 1PX 0.00241 0.00036 3 1PY 0.00317 -0.00030 4 1PZ 0.00167 0.00040 5 2 C 1S 0.01719 0.01429 6 1PX -0.02819 -0.02759 7 1PY -0.00995 -0.00316 8 1PZ -0.01592 -0.01316 9 3 C 1S -0.00076 0.00071 10 1PX 0.00309 0.00114 11 1PY -0.00115 0.00069 12 1PZ -0.00014 0.00085 13 4 C 1S 0.00234 -0.00056 14 1PX 0.00093 -0.00003 15 1PY 0.00003 0.00184 16 1PZ 0.00244 -0.00101 17 5 C 1S -0.00574 0.00152 18 1PX -0.00026 -0.00084 19 1PY -0.01062 -0.00034 20 1PZ 0.01541 -0.00164 21 6 C 1S 0.00392 0.00084 22 1PX 0.00139 0.00087 23 1PY -0.00339 0.00054 24 1PZ 0.00162 0.00049 25 7 H 1S -0.00198 0.00091 26 8 H 1S -0.00173 -0.00026 27 9 C 1S -0.00079 0.00111 28 1PX 0.00067 0.00058 29 1PY -0.00194 0.00054 30 1PZ -0.00042 0.00046 31 10 C 1S -0.00128 -0.00009 32 1PX -0.00004 -0.00008 33 1PY 0.00046 0.00021 34 1PZ -0.00010 -0.00014 35 11 H 1S -0.00506 -0.00006 36 12 H 1S -0.00532 -0.00064 37 13 S 1S -0.02883 0.02097 38 1PX -0.00625 -0.08285 39 1PY 0.01391 -0.19701 40 1PZ 0.01386 0.03230 41 1D 0 -0.24843 -0.30928 42 1D+1 0.20842 0.33042 43 1D-1 0.50360 0.55494 44 1D+2 0.64905 -0.54612 45 1D-2 0.41757 -0.16041 46 14 O 1S 0.01526 0.07296 47 1PX -0.13446 -0.08451 48 1PY -0.00307 -0.16514 49 1PZ -0.04463 0.04247 50 15 O 1S 0.01954 -0.10658 51 1PX 0.11303 -0.08708 52 1PY 0.01895 -0.23154 53 1PZ 0.09246 0.02852 54 16 H 1S 0.00079 0.00014 55 17 H 1S 0.00092 0.00019 56 18 H 1S -0.00080 -0.00059 57 19 H 1S -0.00016 -0.00082 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10374 2 1PX 0.01123 1.13451 3 1PY 0.07374 -0.00862 1.08363 4 1PZ 0.00981 0.06321 0.00084 1.01793 5 2 C 1S 0.29438 0.14766 -0.24763 -0.41317 1.12765 6 1PX -0.16673 0.49019 0.15072 0.45073 0.04639 7 1PY 0.22798 0.25787 -0.04590 -0.22294 0.03409 8 1PZ 0.40208 0.42691 -0.26711 -0.27559 -0.04653 9 3 C 1S -0.00492 -0.01437 0.01994 0.01041 0.26428 10 1PX 0.00361 0.01191 -0.01330 -0.01097 -0.17113 11 1PY -0.00903 -0.00517 0.02477 0.02494 0.42976 12 1PZ 0.00176 0.01471 -0.01901 0.00414 -0.05119 13 4 C 1S -0.02038 -0.00997 0.01471 -0.01178 -0.01025 14 1PX 0.00580 -0.00528 -0.00626 0.02020 -0.00862 15 1PY -0.01529 -0.02030 0.00976 -0.01323 -0.00849 16 1PZ -0.00339 -0.05218 0.00217 -0.03493 0.01222 17 5 C 1S 0.00074 0.00565 0.01059 -0.00045 -0.02762 18 1PX -0.00746 -0.06198 0.00544 -0.04242 0.01508 19 1PY -0.00957 0.01523 0.02469 -0.02129 -0.01034 20 1PZ 0.00613 -0.06319 0.01670 -0.02324 0.03403 21 6 C 1S 0.28482 -0.18681 -0.27011 0.36163 0.00320 22 1PX 0.23954 0.32225 -0.19068 0.45973 -0.01749 23 1PY 0.26093 -0.17281 -0.12285 0.30298 0.00396 24 1PZ -0.33560 0.43280 0.27438 -0.16431 -0.00728 25 7 H 1S 0.57446 -0.05209 0.79004 0.01515 -0.01773 26 8 H 1S -0.01923 0.00804 0.01304 -0.02055 0.04056 27 9 C 1S 0.00308 0.00399 -0.00079 0.00144 0.01876 28 1PX -0.00300 0.01731 -0.00043 0.00880 -0.01122 29 1PY 0.00535 0.01393 -0.00304 0.00939 0.02275 30 1PZ -0.00342 0.02194 0.00032 0.01120 -0.01478 31 10 C 1S 0.01957 -0.00326 -0.01631 -0.03105 -0.01911 32 1PX -0.03721 -0.09723 0.02342 0.00556 0.00933 33 1PY 0.00201 -0.05682 -0.00275 -0.03225 -0.03279 34 1PZ -0.00883 -0.09992 0.00040 -0.04102 -0.00107 35 11 H 1S -0.02076 -0.00991 0.01401 0.02342 0.57152 36 12 H 1S 0.04527 -0.02963 -0.03777 0.04462 0.01159 37 13 S 1S -0.00026 0.01219 0.00048 0.00209 0.02225 38 1PX 0.00115 0.08083 -0.00057 0.04022 -0.00292 39 1PY 0.00036 -0.05920 -0.00437 -0.02307 0.02203 40 1PZ -0.00985 0.18790 0.01627 0.11137 -0.03325 41 1D 0 0.00416 0.00929 -0.00278 -0.00121 -0.00239 42 1D+1 -0.00170 0.01342 0.00043 0.00852 -0.00123 43 1D-1 -0.00192 0.03542 0.00401 0.02166 -0.00105 44 1D+2 0.00217 0.02818 0.00111 0.00877 0.00203 45 1D-2 -0.00249 0.00810 0.00098 0.00865 -0.00400 46 14 O 1S -0.00277 0.07541 0.00474 0.03684 -0.00037 47 1PX 0.00051 0.06069 0.00655 0.02659 0.09431 48 1PY -0.00524 -0.00494 -0.00117 -0.00177 0.03040 49 1PZ -0.01551 0.00531 0.00603 0.01436 0.03050 50 15 O 1S 0.00008 -0.00606 -0.00061 -0.00050 0.00093 51 1PX -0.00184 -0.05655 0.00022 -0.02636 0.00319 52 1PY -0.00009 0.01243 0.00013 0.01372 -0.00765 53 1PZ 0.00402 -0.10397 -0.00770 -0.06092 0.01148 54 16 H 1S 0.00447 0.00075 -0.00503 -0.00474 -0.02032 55 17 H 1S -0.00696 0.00125 0.00863 0.01242 0.05666 56 18 H 1S -0.00198 -0.00725 0.00181 -0.00565 0.00500 57 19 H 1S -0.00094 0.00476 0.00046 0.00383 -0.00780 6 7 8 9 10 6 1PX 0.80890 7 1PY -0.03040 0.95530 8 1PZ -0.09333 -0.05959 0.98539 9 3 C 1S 0.13722 -0.45205 0.04968 1.10025 10 1PX 0.10829 0.28786 0.02806 -0.01664 0.97744 11 1PY 0.26613 -0.56486 0.09069 0.00498 0.00776 12 1PZ 0.04556 0.09725 0.11725 0.01315 0.00635 13 4 C 1S -0.01459 0.02070 -0.01115 0.27440 -0.19692 14 1PX 0.01134 0.02140 -0.00576 0.20904 0.02013 15 1PY -0.02406 0.01198 -0.00127 0.25387 -0.13262 16 1PZ 0.00884 -0.02747 0.01068 -0.33935 0.29312 17 5 C 1S 0.03948 0.01702 0.00070 -0.01360 0.00844 18 1PX -0.20465 -0.04373 -0.07449 -0.01722 0.01047 19 1PY 0.01366 -0.01538 -0.01031 0.00732 -0.01212 20 1PZ -0.19674 -0.06349 -0.07512 0.02656 -0.01140 21 6 C 1S -0.00469 0.00181 -0.00878 -0.02153 0.01033 22 1PX 0.05680 0.00957 0.00425 -0.01866 -0.01545 23 1PY 0.00631 0.00586 -0.01304 0.00197 0.00674 24 1PZ 0.05585 0.03104 0.02589 0.00515 -0.02210 25 7 H 1S 0.01061 0.00646 -0.00901 0.04494 -0.03042 26 8 H 1S -0.00266 0.03272 0.05706 0.00418 -0.00123 27 9 C 1S 0.01787 -0.02897 0.00786 -0.01216 0.00426 28 1PX 0.04196 0.02084 0.01191 -0.01094 0.01070 29 1PY 0.04914 -0.03127 0.01609 -0.01986 0.01922 30 1PZ 0.04155 0.02346 0.01315 0.01949 -0.00863 31 10 C 1S -0.00185 0.00834 0.01120 0.33159 0.36353 32 1PX 0.02683 -0.01291 0.00982 -0.38358 0.10430 33 1PY 0.02162 0.02987 0.00234 0.17411 0.36261 34 1PZ 0.03198 0.02275 0.00507 0.30869 0.67027 35 11 H 1S 0.22635 0.40250 -0.64977 -0.02155 0.01443 36 12 H 1S -0.01584 -0.00578 -0.00127 0.04052 -0.02416 37 13 S 1S -0.10862 -0.03148 -0.04276 -0.00282 -0.00630 38 1PX 0.06417 0.02663 0.01913 -0.00782 -0.00792 39 1PY -0.03395 -0.01571 -0.01785 0.00923 -0.01143 40 1PZ 0.03270 0.00228 0.01783 -0.01924 0.03832 41 1D 0 0.01185 0.00521 0.00617 -0.00159 0.00132 42 1D+1 -0.00334 -0.00225 -0.00041 0.00009 0.00089 43 1D-1 -0.03534 -0.01346 -0.01100 -0.00504 0.00843 44 1D+2 -0.04254 -0.01203 -0.01208 -0.00625 0.00076 45 1D-2 0.03805 0.01240 0.01060 -0.00343 0.00415 46 14 O 1S -0.08095 -0.02927 -0.02672 -0.00806 0.01663 47 1PX -0.37829 -0.13371 -0.15281 -0.01698 -0.00766 48 1PY -0.09854 -0.00417 -0.03760 0.01046 0.01171 49 1PZ -0.13337 -0.04283 -0.02692 -0.01040 0.00854 50 15 O 1S 0.01025 0.00169 0.00317 0.00180 -0.00095 51 1PX -0.03325 -0.01295 -0.00933 0.00548 0.00126 52 1PY 0.05313 0.01346 0.01971 0.00096 0.00541 53 1PZ -0.00506 0.00134 -0.00363 0.01134 -0.01670 54 16 H 1S -0.00548 0.02326 -0.00332 -0.00897 -0.01145 55 17 H 1S 0.02082 -0.07227 0.00026 -0.00678 -0.00759 56 18 H 1S -0.00415 -0.00796 -0.00038 -0.01743 0.01023 57 19 H 1S -0.00354 0.01287 -0.00276 0.05406 -0.03088 11 12 13 14 15 11 1PY 0.96960 12 1PZ 0.00358 0.97454 13 4 C 1S -0.25636 0.33919 1.08381 14 1PX -0.15304 0.30812 0.00081 0.94746 15 1PY -0.11286 0.31861 0.00365 0.00610 0.95043 16 1PZ 0.33616 -0.23533 -0.00869 0.02257 0.00342 17 5 C 1S 0.01191 -0.01300 0.26601 -0.33560 0.21803 18 1PX 0.02338 -0.02313 0.33007 -0.20882 0.27335 19 1PY 0.00014 0.01173 -0.21621 0.26370 -0.07697 20 1PZ -0.02425 0.01824 -0.26802 0.36957 -0.17275 21 6 C 1S -0.01084 -0.00936 -0.00180 0.00387 -0.00131 22 1PX -0.05245 -0.01053 0.00978 -0.01126 0.03013 23 1PY -0.01006 0.01405 0.01130 -0.02278 0.00218 24 1PZ -0.01782 -0.00910 0.01789 -0.02553 0.01118 25 7 H 1S 0.05922 -0.01111 0.00584 -0.00253 0.00618 26 8 H 1S 0.00503 0.00271 0.04528 -0.05302 0.03088 27 9 C 1S 0.01106 -0.01077 0.33246 0.12787 -0.46880 28 1PX -0.00138 0.00298 -0.13171 0.46321 0.35579 29 1PY 0.01198 -0.02077 0.49637 0.35278 -0.43532 30 1PZ -0.00727 0.02495 -0.10967 0.31755 0.31467 31 10 C 1S -0.17294 -0.29112 -0.01106 -0.00855 -0.00468 32 1PX 0.36728 0.67623 0.01712 0.00559 0.01878 33 1PY 0.13905 0.03472 0.01467 -0.00086 0.00979 34 1PZ 0.02606 0.22665 -0.01657 -0.00724 -0.01540 35 11 H 1S -0.03558 -0.00415 0.03913 0.02728 0.03149 36 12 H 1S -0.03185 0.04167 -0.01132 0.00987 -0.01537 37 13 S 1S -0.00658 -0.00423 -0.00674 0.00475 -0.00289 38 1PX -0.02508 -0.00222 0.03424 -0.06294 0.01404 39 1PY 0.01450 -0.00596 -0.01317 0.02737 0.00236 40 1PZ -0.00857 0.01861 0.00401 -0.01226 -0.00016 41 1D 0 -0.00101 -0.00083 -0.00057 -0.00192 -0.00053 42 1D+1 0.00101 0.00056 0.00753 -0.01667 0.00403 43 1D-1 -0.00304 0.00388 -0.00394 0.00606 -0.00234 44 1D+2 -0.01068 0.00035 0.00252 -0.00523 0.00146 45 1D-2 -0.00090 0.00105 0.00087 -0.00092 0.00141 46 14 O 1S 0.00224 0.00874 -0.00415 0.00426 -0.00345 47 1PX -0.01478 -0.01202 -0.02669 0.03336 -0.01391 48 1PY 0.01089 0.01347 0.01005 -0.00753 0.00341 49 1PZ -0.00202 0.00503 -0.01772 0.01655 -0.01029 50 15 O 1S 0.00319 0.00009 -0.00087 0.00150 0.00140 51 1PX 0.01711 0.00035 -0.02309 0.02396 -0.01455 52 1PY 0.00618 0.00434 0.00506 -0.00815 0.00433 53 1PZ 0.00776 -0.00611 -0.00623 0.01283 -0.00085 54 16 H 1S 0.01727 -0.00045 0.05333 0.03562 0.03878 55 17 H 1S -0.00969 0.01349 -0.01734 -0.01118 -0.01249 56 18 H 1S 0.01478 -0.01767 -0.00919 0.01032 0.00961 57 19 H 1S -0.04466 0.05493 -0.00863 -0.01841 0.00701 16 17 18 19 20 16 1PZ 0.94874 17 5 C 1S 0.23281 1.12057 18 1PX 0.35471 -0.06164 1.08894 19 1PY -0.17401 -0.04138 0.02636 1.02305 20 1PZ -0.04320 0.01002 0.03470 -0.03545 1.11326 21 6 C 1S 0.00059 0.29602 0.03714 0.49036 0.04746 22 1PX 0.00760 -0.05309 0.47351 -0.02465 0.34400 23 1PY 0.00178 -0.49196 -0.06271 -0.62861 -0.09818 24 1PZ 0.00766 -0.08425 0.25386 -0.06156 0.34728 25 7 H 1S 0.00387 0.03948 0.01818 0.06033 0.01926 26 8 H 1S 0.02705 -0.02202 -0.00296 -0.02562 -0.00204 27 9 C 1S 0.09926 -0.01837 -0.00254 0.01546 -0.00032 28 1PX 0.31823 0.03108 -0.01698 -0.01418 -0.04671 29 1PY 0.30666 -0.01161 -0.02841 0.00664 0.00918 30 1PZ 0.44298 -0.00853 -0.02547 -0.00503 -0.02717 31 10 C 1S 0.01001 0.01853 0.02880 -0.01380 -0.01411 32 1PX -0.01595 -0.02737 0.00163 0.01352 0.04660 33 1PY -0.00531 0.00213 0.02830 -0.00629 0.01323 34 1PZ 0.01392 0.01009 0.05262 -0.01556 0.01923 35 11 H 1S -0.04128 0.01083 -0.00404 0.00243 -0.00824 36 12 H 1S 0.00185 0.56479 -0.40288 -0.43861 0.53230 37 13 S 1S -0.00248 0.01507 -0.05290 -0.00024 -0.07185 38 1PX -0.03574 0.07997 -0.13439 -0.00688 -0.19630 39 1PY 0.01405 -0.01054 0.02445 0.02747 0.03070 40 1PZ -0.00759 0.10933 -0.25978 -0.00094 -0.27039 41 1D 0 -0.00071 0.01643 -0.03702 -0.00299 -0.03081 42 1D+1 -0.00417 0.02086 -0.03039 -0.00045 -0.04923 43 1D-1 -0.00078 0.00837 -0.03224 0.01150 -0.03514 44 1D+2 -0.00274 0.00596 -0.01249 -0.00451 -0.02588 45 1D-2 0.00044 0.00708 -0.01370 0.00545 -0.01021 46 14 O 1S 0.00176 0.00871 -0.03947 -0.00190 -0.03313 47 1PX 0.00614 -0.01719 -0.01037 0.01171 -0.00880 48 1PY -0.00250 0.00410 -0.00498 -0.00332 -0.02538 49 1PZ 0.00273 -0.02670 0.03371 0.00084 0.04402 50 15 O 1S 0.00122 0.00263 -0.00463 0.00613 -0.00504 51 1PX 0.00383 -0.03642 0.05895 0.00718 0.08548 52 1PY -0.00241 0.01265 -0.02339 0.00834 -0.02058 53 1PZ 0.00593 -0.04791 0.10690 0.00254 0.10610 54 16 H 1S -0.05588 -0.00817 -0.00977 0.00504 0.01045 55 17 H 1S 0.01828 0.00503 0.00275 -0.00197 -0.00694 56 18 H 1S -0.01690 0.05530 0.04932 -0.04076 -0.03980 57 19 H 1S 0.01127 -0.01958 -0.01683 0.01042 0.01287 21 22 23 24 25 21 6 C 1S 1.10802 22 1PX -0.02173 0.94274 23 1PY 0.03363 -0.02742 0.97487 24 1PZ 0.05852 -0.06797 0.02363 0.98002 25 7 H 1S -0.01478 -0.01745 -0.00207 0.00317 0.83327 26 8 H 1S 0.57055 -0.39594 0.36596 0.59042 -0.01285 27 9 C 1S 0.01985 -0.01593 -0.02845 -0.01492 0.00453 28 1PX -0.02964 -0.08103 0.04646 -0.05247 -0.00684 29 1PY 0.01225 -0.06736 -0.01490 -0.04679 0.00264 30 1PZ -0.02094 -0.09050 0.03758 -0.05742 -0.00624 31 10 C 1S 0.00388 0.00171 -0.00166 -0.00079 -0.00505 32 1PX -0.00641 -0.01861 0.00196 -0.01106 0.01084 33 1PY 0.00167 -0.00481 0.00074 -0.00621 -0.00279 34 1PZ 0.00395 -0.01225 0.00056 -0.01419 0.00090 35 11 H 1S 0.04486 0.03820 0.03200 -0.04144 -0.01180 36 12 H 1S -0.01357 0.01396 0.00946 0.01672 -0.01022 37 13 S 1S -0.00803 0.07887 -0.00021 0.05524 0.00648 38 1PX 0.01046 -0.08485 -0.00188 -0.06541 -0.00129 39 1PY 0.00970 0.01177 -0.00911 -0.00077 0.00506 40 1PZ 0.00699 -0.03302 -0.00447 -0.02069 0.00535 41 1D 0 0.00001 -0.01678 0.00016 -0.01110 -0.00228 42 1D+1 0.00135 -0.01381 -0.00243 -0.01218 0.00016 43 1D-1 0.00283 0.01037 -0.00544 0.00717 0.00306 44 1D+2 -0.00551 0.02370 0.00268 0.01909 0.00102 45 1D-2 0.00486 -0.03211 -0.00371 -0.02485 -0.00035 46 14 O 1S -0.00324 0.01063 0.00105 0.01123 0.00573 47 1PX -0.01048 0.13567 -0.00251 0.10115 0.01751 48 1PY -0.00457 0.02832 0.00350 0.01722 0.00510 49 1PZ -0.01583 0.07038 0.00400 0.05218 0.01252 50 15 O 1S 0.00540 -0.01206 -0.00388 -0.01091 0.00058 51 1PX 0.00011 0.05682 -0.00450 0.04038 0.00236 52 1PY 0.01367 -0.05652 -0.00864 -0.04315 -0.00048 53 1PZ 0.00110 0.03298 -0.00249 0.01944 -0.00163 54 16 H 1S -0.00127 0.00340 0.00180 0.00184 -0.00377 55 17 H 1S -0.00202 -0.00551 -0.00098 -0.00054 0.01036 56 18 H 1S -0.00604 0.00992 0.00933 0.00942 0.00097 57 19 H 1S 0.00392 -0.00101 -0.00501 -0.00313 -0.00056 26 27 28 29 30 26 8 H 1S 0.86339 27 9 C 1S -0.00612 1.12164 28 1PX 0.01358 0.01792 1.09720 29 1PY -0.00536 -0.06129 0.00317 1.03472 30 1PZ 0.00848 0.01573 -0.05519 -0.00177 1.10446 31 10 C 1S 0.00459 -0.01918 -0.01502 0.00177 0.01031 32 1PX -0.00938 -0.00428 -0.13016 -0.05475 -0.11347 33 1PY -0.00057 0.01528 -0.04772 -0.04356 -0.07116 34 1PZ -0.00201 -0.00833 -0.12277 -0.06133 -0.11576 35 11 H 1S -0.01503 -0.00740 0.00374 -0.00875 0.00734 36 12 H 1S -0.01422 -0.00964 0.00261 -0.00709 0.00780 37 13 S 1S 0.00853 0.00418 0.00801 0.01078 0.00870 38 1PX 0.00927 0.00152 0.02593 0.01023 0.02154 39 1PY -0.00105 0.00040 0.00002 0.00129 0.00028 40 1PZ 0.01663 0.00621 0.05348 0.03381 0.05093 41 1D 0 0.00102 0.00050 0.00602 0.00311 0.00523 42 1D+1 0.00082 -0.00021 0.00106 -0.00129 0.00013 43 1D-1 0.00161 0.00192 0.00973 0.00704 0.01035 44 1D+2 0.00292 0.00018 -0.00100 -0.00065 -0.00081 45 1D-2 -0.00101 0.00053 0.00511 0.00200 0.00472 46 14 O 1S 0.00423 0.00189 0.00995 0.00802 0.01022 47 1PX 0.00580 0.00464 0.01962 0.01868 0.02163 48 1PY 0.00260 -0.00075 -0.01449 -0.00915 -0.01422 49 1PZ 0.00426 0.00285 -0.00044 0.00543 0.00134 50 15 O 1S -0.00048 -0.00052 0.00348 0.00169 0.00289 51 1PX -0.00520 -0.00078 0.00528 0.00701 0.00689 52 1PY -0.00170 -0.00090 0.01207 0.00332 0.01040 53 1PZ -0.00743 -0.00317 -0.02448 -0.01377 -0.02317 54 16 H 1S -0.00053 0.00680 0.00551 -0.00296 -0.00218 55 17 H 1S 0.00059 0.00134 0.00703 0.00571 -0.00924 56 18 H 1S 0.01050 0.55617 0.57659 -0.38197 -0.41755 57 19 H 1S -0.00367 0.55653 -0.36847 -0.41192 0.58954 31 32 33 34 35 31 10 C 1S 1.12366 32 1PX 0.04881 1.02646 33 1PY -0.02267 -0.00595 1.12476 34 1PZ -0.04008 -0.00986 -0.05622 1.04501 35 11 H 1S -0.00920 0.01486 0.00679 0.00326 0.85682 36 12 H 1S -0.00598 0.00906 0.00085 -0.00311 0.00875 37 13 S 1S 0.00395 0.01893 0.01399 0.02510 0.00617 38 1PX 0.00335 -0.01259 -0.00060 -0.00430 0.01829 39 1PY -0.00125 -0.00185 -0.00407 -0.00475 0.01290 40 1PZ 0.00335 -0.00242 0.00533 0.00482 -0.01985 41 1D 0 -0.00010 0.00038 0.00020 0.00058 -0.00164 42 1D+1 0.00047 -0.00209 -0.00074 -0.00152 -0.00267 43 1D-1 0.00167 0.00681 0.00561 0.00931 -0.00775 44 1D+2 0.00220 0.01196 0.00883 0.01519 -0.00583 45 1D-2 -0.00019 -0.00605 -0.00308 -0.00558 0.00681 46 14 O 1S 0.00323 0.00761 0.00808 0.01341 -0.00384 47 1PX 0.01088 0.05871 0.04060 0.07513 0.00329 48 1PY 0.00032 -0.01308 -0.00632 -0.01397 0.01072 49 1PZ 0.00571 0.01711 0.01360 0.02442 -0.00374 50 15 O 1S -0.00056 -0.00359 -0.00263 -0.00444 0.00226 51 1PX -0.00158 0.00951 0.00209 0.00568 -0.00556 52 1PY -0.00135 -0.01381 -0.00842 -0.01537 0.00058 53 1PZ -0.00222 -0.00179 -0.00476 -0.00637 0.00879 54 16 H 1S 0.55738 0.32233 0.46723 -0.57566 0.01822 55 17 H 1S 0.55456 0.29544 -0.74829 0.08239 0.00193 56 18 H 1S 0.00049 -0.00287 -0.00684 0.00961 -0.00342 57 19 H 1S 0.00723 0.00279 -0.00527 0.00186 0.00987 36 37 38 39 40 36 12 H 1S 0.83223 37 13 S 1S -0.00072 1.88224 38 1PX -0.00108 -0.16247 0.81774 39 1PY -0.00706 0.13086 -0.04542 0.79137 40 1PZ 0.01509 0.15659 -0.02690 0.02555 0.86872 41 1D 0 0.00597 0.07640 -0.04067 0.06510 0.01180 42 1D+1 -0.00347 0.02233 -0.05967 -0.00749 0.05539 43 1D-1 -0.00708 0.04964 -0.03488 -0.04771 0.01388 44 1D+2 -0.00388 0.09695 -0.02927 0.10423 0.06286 45 1D-2 0.00259 -0.12774 0.04138 -0.02813 -0.07532 46 14 O 1S 0.00359 0.04117 0.20665 0.18853 -0.17911 47 1PX -0.01321 -0.08480 0.14566 -0.37084 0.40378 48 1PY -0.01014 -0.17327 -0.47373 0.08234 0.43207 49 1PZ 0.00531 0.03588 0.43162 0.31454 0.13928 50 15 O 1S 0.00013 0.06612 -0.05160 -0.35350 -0.06434 51 1PX 0.00067 0.10856 0.58295 -0.24737 -0.02530 52 1PY 0.00153 0.16624 -0.11915 -0.64460 -0.26421 53 1PZ -0.00551 -0.02201 0.00608 -0.16461 0.50319 54 16 H 1S 0.00943 0.00090 0.00147 -0.00103 0.00051 55 17 H 1S -0.00310 -0.00176 -0.00265 0.00240 -0.00475 56 18 H 1S 0.00520 -0.00176 0.00456 -0.00190 -0.00188 57 19 H 1S 0.01701 0.00106 0.00155 -0.00095 0.00120 41 42 43 44 45 41 1D 0 0.06628 42 1D+1 0.00776 0.02982 43 1D-1 0.01817 0.04096 0.09133 44 1D+2 0.06948 0.00177 0.03120 0.12348 45 1D-2 -0.07664 -0.02949 -0.04565 -0.05676 0.15907 46 14 O 1S -0.02532 -0.04250 -0.06501 -0.04029 0.08480 47 1PX 0.02798 0.03621 0.19235 0.22002 -0.06139 48 1PY -0.06333 0.16189 0.12240 -0.16553 -0.11673 49 1PZ -0.22853 -0.02109 -0.01700 -0.13178 0.28932 50 15 O 1S -0.05956 -0.00316 0.00263 -0.08986 0.05902 51 1PX 0.00975 0.01902 0.03563 -0.14394 -0.27786 52 1PY -0.18062 0.01902 0.04217 -0.23848 0.23106 53 1PZ -0.08842 -0.11682 -0.31121 -0.10773 0.09884 54 16 H 1S -0.00007 -0.00019 0.00040 0.00103 -0.00026 55 17 H 1S -0.00004 0.00010 -0.00147 -0.00194 -0.00011 56 18 H 1S 0.00020 0.00137 -0.00157 -0.00018 0.00006 57 19 H 1S -0.00002 -0.00011 0.00048 0.00024 -0.00010 46 47 48 49 50 46 14 O 1S 1.88943 47 1PX 0.08527 1.51472 48 1PY 0.14962 -0.12747 1.55316 49 1PZ -0.13251 -0.01750 0.10471 1.65352 50 15 O 1S 0.04406 -0.05209 0.03654 0.08700 1.87499 51 1PX -0.05808 -0.13449 0.23855 -0.11565 -0.05939 52 1PY 0.05513 -0.01106 0.12111 0.15442 -0.25411 53 1PZ 0.08067 -0.16614 -0.14681 -0.05942 -0.02863 54 16 H 1S 0.00038 0.00251 -0.00016 0.00029 -0.00026 55 17 H 1S -0.00177 -0.00520 -0.00001 -0.00274 0.00059 56 18 H 1S -0.00132 -0.00578 0.00109 -0.00317 0.00030 57 19 H 1S 0.00001 0.00036 0.00038 -0.00020 0.00018 51 52 53 54 55 51 1PX 1.59870 52 1PY -0.09285 1.44905 53 1PZ -0.01670 0.00440 1.68966 54 16 H 1S -0.00108 -0.00064 -0.00041 0.84340 55 17 H 1S 0.00222 0.00096 0.00272 0.00345 0.83887 56 18 H 1S -0.00187 0.00077 0.00086 -0.00153 0.03914 57 19 H 1S 0.00078 -0.00090 0.00052 0.00619 -0.00193 56 57 56 18 H 1S 0.84105 57 19 H 1S 0.00614 0.83898 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10374 2 1PX 0.00000 1.13451 3 1PY 0.00000 0.00000 1.08363 4 1PZ 0.00000 0.00000 0.00000 1.01793 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12765 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.80890 7 1PY 0.00000 0.95530 8 1PZ 0.00000 0.00000 0.98539 9 3 C 1S 0.00000 0.00000 0.00000 1.10025 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97744 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.96960 12 1PZ 0.00000 0.97454 13 4 C 1S 0.00000 0.00000 1.08381 14 1PX 0.00000 0.00000 0.00000 0.94746 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95043 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.94874 17 5 C 1S 0.00000 1.12057 18 1PX 0.00000 0.00000 1.08894 19 1PY 0.00000 0.00000 0.00000 1.02305 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11326 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 6 C 1S 1.10802 22 1PX 0.00000 0.94274 23 1PY 0.00000 0.00000 0.97487 24 1PZ 0.00000 0.00000 0.00000 0.98002 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83327 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 8 H 1S 0.86339 27 9 C 1S 0.00000 1.12164 28 1PX 0.00000 0.00000 1.09720 29 1PY 0.00000 0.00000 0.00000 1.03472 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.10446 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 10 C 1S 1.12366 32 1PX 0.00000 1.02646 33 1PY 0.00000 0.00000 1.12476 34 1PZ 0.00000 0.00000 0.00000 1.04501 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85682 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 S 1S 0.00000 1.88224 38 1PX 0.00000 0.00000 0.81774 39 1PY 0.00000 0.00000 0.00000 0.79137 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.86872 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D 0 0.06628 42 1D+1 0.00000 0.02982 43 1D-1 0.00000 0.00000 0.09133 44 1D+2 0.00000 0.00000 0.00000 0.12348 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.15907 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.88943 47 1PX 0.00000 1.51472 48 1PY 0.00000 0.00000 1.55316 49 1PZ 0.00000 0.00000 0.00000 1.65352 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87499 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.59870 52 1PY 0.00000 1.44905 53 1PZ 0.00000 0.00000 1.68966 54 16 H 1S 0.00000 0.00000 0.00000 0.84340 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83887 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 0.84105 57 19 H 1S 0.00000 0.83898 Gross orbital populations: 1 1 1 C 1S 1.10374 2 1PX 1.13451 3 1PY 1.08363 4 1PZ 1.01793 5 2 C 1S 1.12765 6 1PX 0.80890 7 1PY 0.95530 8 1PZ 0.98539 9 3 C 1S 1.10025 10 1PX 0.97744 11 1PY 0.96960 12 1PZ 0.97454 13 4 C 1S 1.08381 14 1PX 0.94746 15 1PY 0.95043 16 1PZ 0.94874 17 5 C 1S 1.12057 18 1PX 1.08894 19 1PY 1.02305 20 1PZ 1.11326 21 6 C 1S 1.10802 22 1PX 0.94274 23 1PY 0.97487 24 1PZ 0.98002 25 7 H 1S 0.83327 26 8 H 1S 0.86339 27 9 C 1S 1.12164 28 1PX 1.09720 29 1PY 1.03472 30 1PZ 1.10446 31 10 C 1S 1.12366 32 1PX 1.02646 33 1PY 1.12476 34 1PZ 1.04501 35 11 H 1S 0.85682 36 12 H 1S 0.83223 37 13 S 1S 1.88224 38 1PX 0.81774 39 1PY 0.79137 40 1PZ 0.86872 41 1D 0 0.06628 42 1D+1 0.02982 43 1D-1 0.09133 44 1D+2 0.12348 45 1D-2 0.15907 46 14 O 1S 1.88943 47 1PX 1.51472 48 1PY 1.55316 49 1PZ 1.65352 50 15 O 1S 1.87499 51 1PX 1.59870 52 1PY 1.44905 53 1PZ 1.68966 54 16 H 1S 0.84340 55 17 H 1S 0.83887 56 18 H 1S 0.84105 57 19 H 1S 0.83898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339815 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005652 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358015 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832234 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830042 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.610829 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612410 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838873 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.339815 2 C 0.122763 3 C -0.021835 4 C 0.069565 5 C -0.345813 6 C -0.005652 7 H 0.166726 8 H 0.136606 9 C -0.358015 10 C -0.319887 11 H 0.143178 12 H 0.167766 13 S 1.169958 14 O -0.610829 15 O -0.612410 16 H 0.156598 17 H 0.161127 18 H 0.158952 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173089 2 C 0.265941 3 C -0.021835 4 C 0.069565 5 C -0.178046 6 C 0.130955 9 C -0.038046 10 C -0.002162 13 S 1.169958 14 O -0.610829 15 O -0.612410 APT charges: 1 1 C -0.339815 2 C 0.122763 3 C -0.021835 4 C 0.069565 5 C -0.345813 6 C -0.005652 7 H 0.166726 8 H 0.136606 9 C -0.358015 10 C -0.319887 11 H 0.143178 12 H 0.167766 13 S 1.169958 14 O -0.610829 15 O -0.612410 16 H 0.156598 17 H 0.161127 18 H 0.158952 19 H 0.161017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173089 2 C 0.265941 3 C -0.021835 4 C 0.069565 5 C -0.178046 6 C 0.130955 9 C -0.038046 10 C -0.002162 13 S 1.169958 14 O -0.610829 15 O -0.612410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= 1.0777 Z= 1.4843 Tot= 1.9350 N-N= 3.495546158524D+02 E-N=-6.274429914078D+02 KE=-3.453928603200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927400 2 O -1.107202 -1.027386 3 O -1.071311 -0.931034 4 O -1.014352 -1.021957 5 O -0.990058 -1.003303 6 O -0.899026 -0.909159 7 O -0.848100 -0.862475 8 O -0.772124 -0.773502 9 O -0.748555 -0.638219 10 O -0.716584 -0.719266 11 O -0.633577 -0.629358 12 O -0.607323 -0.580561 13 O -0.601206 -0.604253 14 O -0.586708 -0.497787 15 O -0.546545 -0.405679 16 O -0.539332 -0.464961 17 O -0.525066 -0.511759 18 O -0.518668 -0.434574 19 O -0.510343 -0.528882 20 O -0.490993 -0.485142 21 O -0.471886 -0.380362 22 O -0.454005 -0.435132 23 O -0.443488 -0.394755 24 O -0.433311 -0.382299 25 O -0.426183 -0.355284 26 O -0.402677 -0.386106 27 O -0.369117 -0.361209 28 O -0.350110 -0.281337 29 O -0.307682 -0.336502 30 V -0.030768 -0.281984 31 V -0.015051 -0.177751 32 V 0.022348 -0.140890 33 V 0.028397 -0.244959 34 V 0.044694 -0.247376 35 V 0.084177 -0.212010 36 V 0.101584 -0.068011 37 V 0.133935 -0.221184 38 V 0.138734 -0.224531 39 V 0.152072 -0.239696 40 V 0.166333 -0.180796 41 V 0.173050 -0.214223 42 V 0.188409 -0.249075 43 V 0.195937 -0.212914 44 V 0.208028 -0.210099 45 V 0.209866 -0.233981 46 V 0.211690 -0.217183 47 V 0.214689 -0.225434 48 V 0.219738 -0.241865 49 V 0.222779 -0.243515 50 V 0.227004 -0.244671 51 V 0.228415 -0.232248 52 V 0.238943 -0.253143 53 V 0.275044 -0.067950 54 V 0.285029 -0.126672 55 V 0.290428 -0.107165 56 V 0.297712 -0.108781 57 V 0.326592 -0.045363 Total kinetic energy from orbitals=-3.453928603200D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.767 17.934 123.283 -17.781 -5.505 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 -0.000008203 0.000002471 0.000000454 2 6 0.000000789 -0.000003726 -0.000004922 3 6 0.000000757 -0.000001092 0.000001252 4 6 0.000002760 -0.000000750 0.000001349 5 6 -0.000001155 -0.000008026 -0.000003799 6 6 -0.000000442 0.000005274 -0.000002007 7 1 0.000000450 0.000000275 0.000000450 8 1 0.000001036 -0.000000119 0.000000583 9 6 -0.000001451 0.000000414 -0.000000556 10 6 -0.000000422 -0.000000270 -0.000000076 11 1 0.000003733 -0.000000430 0.000000528 12 1 0.000000780 0.000000227 0.000001185 13 16 -0.000007843 -0.000003920 0.000001795 14 8 0.000005087 0.000009317 0.000001282 15 8 0.000003599 0.000000477 0.000003117 16 1 0.000000078 0.000000101 -0.000000035 17 1 -0.000000057 -0.000000222 -0.000000088 18 1 0.000000192 -0.000000281 -0.000000277 19 1 0.000000312 0.000000278 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009317 RMS 0.000002893 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 0.439188 2.052183 0.597631 2 6 0 0.928206 1.379123 -0.532253 3 6 0 1.466592 -0.000745 -0.374456 4 6 0 0.823151 -0.804094 0.698594 5 6 0 -0.235154 -0.102547 1.458075 6 6 0 -0.167753 1.283993 1.599763 7 1 0 0.394344 3.135153 0.621210 8 1 0 -0.687346 1.778126 2.421428 9 6 0 1.164488 -2.071212 0.975484 10 6 0 2.454228 -0.448025 -1.161143 11 1 0 1.228178 1.934285 -1.423882 12 1 0 -0.778917 -0.700593 2.189978 13 16 0 -1.568340 -0.123911 -0.414249 14 8 0 -0.727262 0.819916 -1.191007 15 8 0 -1.833830 -1.512461 -0.615857 16 1 0 2.907660 0.142119 -1.944665 17 1 0 2.878762 -1.439558 -1.077199 18 1 0 1.929357 -2.615684 0.442844 19 1 0 0.693096 -2.655761 1.751640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403134 0.000000 3 C 2.492995 1.489562 0.000000 4 C 2.883737 2.508477 1.486884 0.000000 5 C 2.416187 2.740467 2.502893 1.479523 0.000000 6 C 1.400986 2.399097 2.866911 2.480747 1.395390 7 H 1.084155 2.167747 3.460480 3.963273 3.402839 8 H 2.161116 3.390198 3.952316 3.452190 2.160893 9 C 4.203715 3.772785 2.490068 1.341181 2.463237 10 C 3.661244 2.462258 1.339537 2.499164 3.769938 11 H 2.173228 1.092333 2.214154 3.488219 3.820432 12 H 3.405455 3.827535 3.479716 2.191246 1.090421 13 S 3.128811 2.916467 3.037691 2.724022 2.298573 14 O 2.465424 1.867416 2.480572 2.934584 2.847937 15 O 4.398391 3.999636 3.638179 3.047804 2.974023 16 H 4.025539 2.728246 2.136034 3.496758 4.638511 17 H 4.576989 3.470820 2.135007 2.789766 4.232220 18 H 4.902401 4.232210 2.778496 2.137980 3.468669 19 H 4.853961 4.642384 3.488222 2.134125 2.732532 6 7 8 9 10 6 C 0.000000 7 H 2.168021 0.000000 8 H 1.090540 2.500472 0.000000 9 C 3.663604 5.274929 4.509706 0.000000 10 C 4.182974 4.501008 5.259282 2.977136 0.000000 11 H 3.393218 2.513914 4.298840 4.669585 2.692143 12 H 2.158809 4.307032 2.491185 2.670284 4.663370 13 S 2.828442 3.942817 3.526324 3.632036 4.104138 14 O 2.883889 3.146817 3.737573 4.078115 3.424973 15 O 3.937631 5.300510 4.622498 3.440128 4.451718 16 H 4.829597 4.675332 5.887559 4.057678 1.080638 17 H 4.885193 5.475848 5.942306 2.747950 1.081856 18 H 4.576441 5.954848 5.483384 1.079435 2.747181 19 H 4.035565 5.907775 4.691864 1.079966 4.057091 11 12 13 14 15 11 H 0.000000 12 H 4.902142 0.000000 13 S 3.616082 2.781681 0.000000 14 O 2.262697 3.707516 1.483771 0.000000 15 O 4.680690 3.105588 1.428005 2.644857 0.000000 16 H 2.510724 5.603239 4.737881 3.773601 5.194717 17 H 3.771927 4.959751 4.684778 4.256945 4.735680 18 H 4.967750 3.748973 4.379204 4.640091 4.061961 19 H 5.607029 2.486291 4.026839 4.770421 3.646578 16 17 18 19 16 H 0.000000 17 H 1.804172 0.000000 18 H 3.776606 2.143635 0.000000 19 H 5.137616 3.776059 1.800804 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): 1.2978810 1.1073315 0.9394568 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 349.8875623602 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 8.544735 0.832635 1.122168 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907865606126E-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=9.32D-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=9.12D-06 Max=9.52D-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 -0.001053494 -0.000013249 0.001266753 2 6 -0.005357111 -0.002576547 -0.003268246 3 6 -0.000018609 -0.000350404 -0.000211089 4 6 -0.000017848 -0.000191628 0.000055421 5 6 -0.002869469 -0.001047076 -0.003509171 6 6 0.000257453 0.001366029 -0.000540042 7 1 0.000317697 -0.000080945 0.000072354 8 1 0.000280294 -0.000108369 0.000123872 9 6 0.000115053 -0.000009972 0.000181131 10 6 0.000150338 0.000215685 0.000117053 11 1 -0.000166937 -0.000032561 -0.000099608 12 1 -0.000058561 0.000025860 -0.000091364 13 16 0.001620547 0.000038060 0.004309397 14 8 0.006070139 0.002670523 0.001575291 15 8 0.000645002 0.000027346 -0.000076685 16 1 -0.000028206 0.000002033 -0.000019825 17 1 0.000085993 0.000064563 0.000067413 18 1 0.000038646 0.000006775 0.000047612 19 1 -0.000010928 -0.000006124 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006070139 RMS 0.001574526 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 = 0.035612152 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.30508 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435082 2.051513 0.602065 2 6 0 0.904433 1.368647 -0.545486 3 6 0 1.466378 -0.002407 -0.375072 4 6 0 0.823296 -0.804804 0.698864 5 6 0 -0.247618 -0.105774 1.442795 6 6 0 -0.166681 1.288579 1.597388 7 1 0 0.410665 3.134724 0.625301 8 1 0 -0.674807 1.774394 2.430915 9 6 0 1.165082 -2.071447 0.976195 10 6 0 2.455078 -0.447239 -1.160830 11 1 0 1.216904 1.931434 -1.429120 12 1 0 -0.782296 -0.699488 2.184897 13 16 0 -1.565492 -0.123470 -0.407410 14 8 0 -0.707752 0.828150 -1.185529 15 8 0 -1.831785 -1.512642 -0.616135 16 1 0 2.906286 0.142164 -1.946212 17 1 0 2.883497 -1.437101 -1.073596 18 1 0 1.931253 -2.615448 0.445267 19 1 0 0.692430 -2.656174 1.751365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415440 0.000000 3 C 2.497390 1.491514 0.000000 4 C 2.884204 2.505770 1.486853 0.000000 5 C 2.413875 2.730275 2.500621 1.479505 0.000000 6 C 1.390991 2.396999 2.867774 2.483879 1.405229 7 H 1.083735 2.175679 3.457871 3.961763 3.406239 8 H 2.157161 3.393758 3.951615 3.449142 2.166541 9 C 4.203769 3.770637 2.489503 1.340938 2.465220 10 C 3.664962 2.465886 1.338962 2.499805 3.768292 11 H 2.179766 1.093241 2.216528 3.488587 3.813520 12 H 3.399320 3.818014 3.477916 2.190277 1.090455 13 S 3.122802 2.888946 3.034458 2.719259 2.271644 14 O 2.449118 1.816847 2.464448 2.926019 2.827017 15 O 4.396124 3.974130 3.635492 3.046263 2.954329 16 H 4.030655 2.733809 2.136052 3.497431 4.636157 17 H 4.579630 3.473877 2.134130 2.790312 4.231848 18 H 4.903432 4.231899 2.777958 2.137829 3.470015 19 H 4.852776 4.638928 3.487579 2.133648 2.735589 6 7 8 9 10 6 C 0.000000 7 H 2.164840 0.000000 8 H 1.090402 2.507786 0.000000 9 C 3.667322 5.272238 4.504653 0.000000 10 C 4.182637 4.494480 5.256659 2.978089 0.000000 11 H 3.389295 2.513678 4.301524 4.670255 2.695021 12 H 2.162535 4.307746 2.488407 2.671238 4.662415 13 S 2.823078 3.948103 3.528640 3.628362 4.103346 14 O 2.872173 3.138510 3.738332 4.072864 3.410385 15 O 3.939429 5.307331 4.629009 3.439330 4.450728 16 H 4.828508 4.668642 5.886225 4.058611 1.080653 17 H 4.885394 5.468340 5.937746 2.748997 1.082118 18 H 4.579317 5.950553 5.477688 1.079277 2.748649 19 H 4.040156 5.906091 4.686262 1.079905 4.057980 11 12 13 14 15 11 H 0.000000 12 H 4.896904 0.000000 13 S 3.606695 2.768619 0.000000 14 O 2.231787 3.701218 1.498922 0.000000 15 O 4.670879 3.099747 1.429782 2.658378 0.000000 16 H 2.514534 5.601792 4.736588 3.756393 5.191995 17 H 3.775044 4.959827 4.686463 4.247466 4.738023 18 H 4.969684 3.749742 4.377698 4.634891 4.062415 19 H 5.606844 2.488249 4.021580 4.767218 3.644775 16 17 18 19 16 H 0.000000 17 H 1.804455 0.000000 18 H 3.778133 2.145277 0.000000 19 H 5.138476 3.777210 1.800620 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): 1.2996126 1.1124121 0.9419815 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 350.1654585090 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000200 -0.000031 0.000090 Rot= 1.000000 -0.000020 -0.000043 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754785982394E-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=1.19D-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 -0.002053406 -0.000091950 0.002278076 2 6 -0.012119522 -0.005477610 -0.006912433 3 6 -0.000028760 -0.000799522 -0.000346621 4 6 0.000119805 -0.000390109 0.000136887 5 6 -0.006399453 -0.001869550 -0.007840301 6 6 0.000408149 0.002484949 -0.000962246 7 1 0.000725531 -0.000101939 0.000169392 8 1 0.000599132 -0.000213597 0.000353049 9 6 0.000276549 -0.000078680 0.000378353 10 6 0.000398927 0.000409100 0.000201561 11 1 -0.000438203 -0.000118133 -0.000187720 12 1 -0.000146836 0.000057526 -0.000227133 13 16 0.003605114 0.000313924 0.009625961 14 8 0.013462809 0.005888996 0.003346487 15 8 0.001401422 -0.000119745 -0.000192219 16 1 -0.000064900 -0.000000589 -0.000057855 17 1 0.000197182 0.000120075 0.000147364 18 1 0.000087875 0.000009447 0.000098314 19 1 -0.000031416 -0.000022593 -0.000008916 ------------------------------------------------------------------- Cartesian Forces: Max 0.013462809 RMS 0.003467185 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 = 0.000004252 at pt 70 Maximum DWI gradient std dev = 0.011245450 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 = 0.61014 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431098 2.051083 0.606510 2 6 0 0.880820 1.358092 -0.558729 3 6 0 1.466374 -0.003961 -0.375592 4 6 0 0.823645 -0.805485 0.699175 5 6 0 -0.260028 -0.109176 1.427524 6 6 0 -0.165791 1.293253 1.595368 7 1 0 0.427682 3.134139 0.629364 8 1 0 -0.661730 1.770294 2.440808 9 6 0 1.165648 -2.071670 0.976904 10 6 0 2.455908 -0.446497 -1.160498 11 1 0 1.207134 1.928847 -1.433547 12 1 0 -0.785587 -0.698425 2.179867 13 16 0 -1.562934 -0.123207 -0.400344 14 8 0 -0.688174 0.836804 -1.180931 15 8 0 -1.829778 -1.512990 -0.616433 16 1 0 2.904891 0.142183 -1.947705 17 1 0 2.888040 -1.434722 -1.070267 18 1 0 1.933094 -2.615233 0.447558 19 1 0 0.691705 -2.656659 1.751036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428379 0.000000 3 C 2.501905 1.493854 0.000000 4 C 2.884903 2.503329 1.486831 0.000000 5 C 2.412144 2.720222 2.498552 1.479760 0.000000 6 C 1.381457 2.395774 2.869044 2.487338 1.415578 7 H 1.083302 2.184317 3.454922 3.960089 3.410146 8 H 2.153547 3.398028 3.950812 3.445906 2.172675 9 C 4.204028 3.768628 2.488996 1.340643 2.467184 10 C 3.668798 2.469731 1.338318 2.500308 3.766690 11 H 2.186093 1.094326 2.218608 3.488859 3.806813 12 H 3.393460 3.808685 3.476202 2.189416 1.090618 13 S 3.117283 2.862038 3.031755 2.714812 2.244740 14 O 2.433554 1.766527 2.448986 2.918477 2.807529 15 O 4.394288 3.948896 3.633152 3.045003 2.934718 16 H 4.035786 2.739444 2.135938 3.497947 4.633796 17 H 4.582464 3.477127 2.133257 2.790804 4.231591 18 H 4.904668 4.231691 2.777435 2.137609 3.471375 19 H 4.851875 4.635623 3.487043 2.133229 2.738636 6 7 8 9 10 6 C 0.000000 7 H 2.161998 0.000000 8 H 1.090088 2.515595 0.000000 9 C 3.671231 5.269329 4.499224 0.000000 10 C 4.182683 4.487568 5.253878 2.979001 0.000000 11 H 3.385739 2.513140 4.304464 4.670774 2.697453 12 H 2.166234 4.308669 2.485559 2.672123 4.661417 13 S 2.818020 3.953878 3.531241 3.624703 4.102858 14 O 2.861654 3.130503 3.740200 4.068430 3.395958 15 O 3.941563 5.314503 4.635840 3.438520 4.449778 16 H 4.827776 4.661508 5.884775 4.059489 1.080659 17 H 4.886035 5.460457 5.933013 2.750135 1.082343 18 H 4.582472 5.945973 5.471655 1.079186 2.750018 19 H 4.044915 5.904337 4.680330 1.079868 4.058850 11 12 13 14 15 11 H 0.000000 12 H 4.891856 0.000000 13 S 3.598848 2.755473 0.000000 14 O 2.201946 3.696130 1.515302 0.000000 15 O 4.662269 3.094050 1.431572 2.672723 0.000000 16 H 2.517719 5.600278 4.735632 3.739058 5.189314 17 H 3.777700 4.959944 4.688287 4.238087 4.740242 18 H 4.971342 3.750504 4.376225 4.630289 4.062785 19 H 5.606612 2.490174 4.016243 4.764953 3.642906 16 17 18 19 16 H 0.000000 17 H 1.804664 0.000000 18 H 3.779553 2.146933 0.000000 19 H 5.139299 3.778461 1.800505 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): 1.3011114 1.1171839 0.9442951 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 350.4230101266 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483995643799E-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=8.79D-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 -0.002947787 -0.000104678 0.003176106 2 6 -0.018849036 -0.008381050 -0.010463962 3 6 0.000053656 -0.001202175 -0.000428175 4 6 0.000357019 -0.000574744 0.000216192 5 6 -0.009978269 -0.002683383 -0.012253968 6 6 0.000443639 0.003513286 -0.001215059 7 1 0.001178628 -0.000127428 0.000264598 8 1 0.000946951 -0.000337728 0.000617990 9 6 0.000428614 -0.000143339 0.000595665 10 6 0.000661634 0.000589881 0.000299407 11 1 -0.000614253 -0.000180730 -0.000244694 12 1 -0.000238540 0.000079941 -0.000360085 13 16 0.005235239 0.000408586 0.015452641 14 8 0.020858585 0.009390142 0.004430724 15 8 0.002180705 -0.000394116 -0.000341312 16 1 -0.000103002 -0.000003395 -0.000094357 17 1 0.000303901 0.000178444 0.000218263 18 1 0.000137441 0.000014025 0.000150615 19 1 -0.000055124 -0.000041542 -0.000020588 ------------------------------------------------------------------- Cartesian Forces: Max 0.020858585 RMS 0.005374347 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 = 0.000004331 at pt 26 Maximum DWI gradient std dev = 0.006971662 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.91522 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427388 2.050799 0.610594 2 6 0 0.857277 1.347598 -0.571782 3 6 0 1.466471 -0.005447 -0.376070 4 6 0 0.824144 -0.806174 0.699434 5 6 0 -0.272576 -0.112535 1.412096 6 6 0 -0.165170 1.297654 1.593746 7 1 0 0.445587 3.133273 0.633382 8 1 0 -0.647929 1.765678 2.451173 9 6 0 1.166192 -2.071870 0.977671 10 6 0 2.456760 -0.445755 -1.160123 11 1 0 1.198535 1.926335 -1.437256 12 1 0 -0.789277 -0.697455 2.174417 13 16 0 -1.560537 -0.123019 -0.392940 14 8 0 -0.668631 0.845705 -1.177117 15 8 0 -1.827702 -1.513433 -0.616781 16 1 0 2.903374 0.142192 -1.949213 17 1 0 2.892655 -1.432241 -1.067024 18 1 0 1.935084 -2.614943 0.449936 19 1 0 0.690852 -2.657257 1.750630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441287 0.000000 3 C 2.506262 1.496714 0.000000 4 C 2.885759 2.501164 1.486761 0.000000 5 C 2.410886 2.710041 2.496655 1.480478 0.000000 6 C 1.372932 2.395287 2.870627 2.490909 1.425891 7 H 1.082866 2.193295 3.451487 3.958145 3.414296 8 H 2.150659 3.402747 3.949795 3.442384 2.179049 9 C 4.204400 3.766828 2.488551 1.340298 2.469366 10 C 3.672407 2.473986 1.337640 2.500658 3.765185 11 H 2.191768 1.095646 2.220291 3.488871 3.799995 12 H 3.388025 3.799340 3.474515 2.188725 1.090983 13 S 3.111979 2.835581 3.029337 2.710477 2.217455 14 O 2.418557 1.716601 2.434090 2.911790 2.789105 15 O 4.392679 3.923854 3.630914 3.043833 2.915008 16 H 4.040532 2.745330 2.135712 3.498274 4.631407 17 H 4.585140 3.480738 2.132407 2.791249 4.231589 18 H 4.905926 4.231702 2.776932 2.137307 3.472975 19 H 4.851277 4.632511 3.486622 2.132906 2.741971 6 7 8 9 10 6 C 0.000000 7 H 2.159819 0.000000 8 H 1.089626 2.523976 0.000000 9 C 3.675018 5.266053 4.493219 0.000000 10 C 4.183035 4.480058 5.250809 2.979929 0.000000 11 H 3.382588 2.512205 4.307565 4.671035 2.699398 12 H 2.169596 4.309774 2.482659 2.673027 4.660393 13 S 2.812878 3.959963 3.533979 3.621000 4.102609 14 O 2.852264 3.122876 3.743162 4.064717 3.381749 15 O 3.943684 5.321900 4.642927 3.437663 4.448794 16 H 4.827381 4.653717 5.883099 4.060359 1.080652 17 H 4.886953 5.451921 5.927911 2.751468 1.082509 18 H 4.585606 5.940895 5.465048 1.079179 2.751329 19 H 4.049531 5.902426 4.673911 1.079857 4.059761 11 12 13 14 15 11 H 0.000000 12 H 4.886701 0.000000 13 S 3.592064 2.741558 0.000000 14 O 2.172957 3.691704 1.532598 0.000000 15 O 4.654384 3.087868 1.433434 2.687555 0.000000 16 H 2.520267 5.598660 4.734852 3.721596 5.186477 17 H 3.779835 4.960188 4.690348 4.228937 4.742475 18 H 4.972646 3.751364 4.374870 4.626307 4.063221 19 H 5.606218 2.492227 4.010736 4.763469 3.640890 16 17 18 19 16 H 0.000000 17 H 1.804775 0.000000 18 H 3.780911 2.148695 0.000000 19 H 5.140137 3.779917 1.800475 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): 1.3025091 1.1217335 0.9464679 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 350.6696122178 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000252 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106876649932E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=9.47D-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=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-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=6.17D-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 -0.003470522 -0.000081537 0.003600753 2 6 -0.024143392 -0.010621912 -0.013142950 3 6 0.000100398 -0.001497093 -0.000509251 4 6 0.000572822 -0.000742696 0.000191340 5 6 -0.013069913 -0.003276828 -0.016024705 6 6 0.000297243 0.004066325 -0.001210532 7 1 0.001597968 -0.000174717 0.000336180 8 1 0.001271554 -0.000472480 0.000858624 9 6 0.000544208 -0.000173615 0.000851092 10 6 0.000910306 0.000775289 0.000423814 11 1 -0.000707138 -0.000232633 -0.000264745 12 1 -0.000358023 0.000087800 -0.000516337 13 16 0.006463657 0.000461398 0.020970320 14 8 0.026656092 0.012285380 0.004640920 15 8 0.002959635 -0.000605541 -0.000536023 16 1 -0.000144593 -0.000003178 -0.000128104 17 1 0.000409343 0.000239553 0.000282496 18 1 0.000194250 0.000028877 0.000212831 19 1 -0.000083893 -0.000062393 -0.000035722 ------------------------------------------------------------------- Cartesian Forces: Max 0.026656092 RMS 0.006929373 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 = 0.000008483 at pt 27 Maximum DWI gradient std dev = 0.005790323 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 = 1.22032 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424040 2.050566 0.614120 2 6 0 0.833893 1.337290 -0.584494 3 6 0 1.466559 -0.006891 -0.376562 4 6 0 0.824706 -0.806897 0.699559 5 6 0 -0.285466 -0.115736 1.396303 6 6 0 -0.164858 1.301547 1.592496 7 1 0 0.464568 3.131967 0.637340 8 1 0 -0.633231 1.760364 2.462051 9 6 0 1.166723 -2.072030 0.978561 10 6 0 2.457673 -0.444960 -1.159678 11 1 0 1.190831 1.923765 -1.440374 12 1 0 -0.793835 -0.696651 2.168058 13 16 0 -1.558193 -0.122836 -0.385042 14 8 0 -0.649282 0.854695 -1.174105 15 8 0 -1.825448 -1.513882 -0.617218 16 1 0 2.901645 0.142223 -1.950796 17 1 0 2.897609 -1.429487 -1.063667 18 1 0 1.937420 -2.614470 0.452650 19 1 0 0.689799 -2.657986 1.750127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453760 0.000000 3 C 2.510264 1.500109 0.000000 4 C 2.886681 2.499283 1.486614 0.000000 5 C 2.409994 2.699594 2.494892 1.481768 0.000000 6 C 1.365669 2.395427 2.872407 2.494416 1.435872 7 H 1.082408 2.202304 3.447377 3.955782 3.418500 8 H 2.148694 3.407768 3.948421 3.438428 2.185523 9 C 4.204782 3.765286 2.488183 1.339918 2.471932 10 C 3.675551 2.478692 1.336968 2.500868 3.763806 11 H 2.196586 1.097218 2.221521 3.488535 3.792855 12 H 3.383067 3.789849 3.472785 2.188222 1.091562 13 S 3.106646 2.809596 3.026985 2.706014 2.189310 14 O 2.404137 1.667438 2.419750 2.905881 2.771478 15 O 4.391092 3.899019 3.628532 3.042540 2.894931 16 H 4.044637 2.751466 2.135397 3.498412 4.628962 17 H 4.587405 3.484765 2.131618 2.791686 4.231945 18 H 4.907032 4.232004 2.776467 2.136918 3.474964 19 H 4.850939 4.629627 3.486325 2.132703 2.745791 6 7 8 9 10 6 C 0.000000 7 H 2.158457 0.000000 8 H 1.089042 2.532987 0.000000 9 C 3.678457 5.262227 4.486404 0.000000 10 C 4.183589 4.471705 5.247290 2.980934 0.000000 11 H 3.379845 2.510798 4.310780 4.670996 2.700840 12 H 2.172482 4.311031 2.479748 2.674016 4.659343 13 S 2.807295 3.966178 3.536656 3.617173 4.102561 14 O 2.844015 3.115760 3.747282 4.061719 3.367860 15 O 3.945509 5.329353 4.650158 3.436732 4.447694 16 H 4.827255 4.645036 5.881067 4.061281 1.080631 17 H 4.887991 5.442423 5.922218 2.753093 1.082615 18 H 4.588466 5.935061 5.457574 1.079258 2.752642 19 H 4.053787 5.900218 4.666804 1.079868 4.060766 11 12 13 14 15 11 H 0.000000 12 H 4.881215 0.000000 13 S 3.586006 2.726137 0.000000 14 O 2.144721 3.687495 1.550582 0.000000 15 O 4.646821 3.080561 1.435389 2.702526 0.000000 16 H 2.522163 5.596895 4.734131 3.704045 5.183292 17 H 3.781441 4.960630 4.692765 4.220204 4.744861 18 H 4.973582 3.752387 4.373704 4.623037 4.063876 19 H 5.605602 2.494528 4.004922 4.762688 3.638649 16 17 18 19 16 H 0.000000 17 H 1.804796 0.000000 18 H 3.782280 2.150666 0.000000 19 H 5.141037 3.781675 1.800527 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): 1.3039266 1.1261279 0.9485572 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 350.9124105964 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345653033992E-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=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-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=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 -0.003516605 -0.000121917 0.003436009 2 6 -0.026968400 -0.011731062 -0.014403971 3 6 0.000039129 -0.001659101 -0.000607320 4 6 0.000661726 -0.000881568 0.000025288 5 6 -0.015327064 -0.003492521 -0.018726039 6 6 0.000004771 0.003951766 -0.001030311 7 1 0.001923148 -0.000244671 0.000376101 8 1 0.001530327 -0.000607235 0.001032073 9 6 0.000614168 -0.000149928 0.001143347 10 6 0.001131437 0.000972951 0.000568726 11 1 -0.000720293 -0.000269929 -0.000253849 12 1 -0.000509290 0.000076703 -0.000694364 13 16 0.007302009 0.000611487 0.025561336 14 8 0.029649353 0.013898970 0.003929238 15 8 0.003719188 -0.000633094 -0.000777252 16 1 -0.000186870 0.000001404 -0.000157197 17 1 0.000510317 0.000302656 0.000341472 18 1 0.000260105 0.000057142 0.000289718 19 1 -0.000117157 -0.000082053 -0.000053005 ------------------------------------------------------------------- Cartesian Forces: Max 0.029649353 RMS 0.007879611 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 = 0.000010609 at pt 28 Maximum DWI gradient std dev = 0.004919414 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52540 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421095 2.050269 0.617022 2 6 0 0.810957 1.327306 -0.596726 3 6 0 1.466545 -0.008314 -0.377113 4 6 0 0.825230 -0.807677 0.699476 5 6 0 -0.298957 -0.118731 1.379840 6 6 0 -0.164858 1.304786 1.591528 7 1 0 0.484879 3.130035 0.641286 8 1 0 -0.617396 1.754112 2.473489 9 6 0 1.167255 -2.072124 0.979648 10 6 0 2.458691 -0.444048 -1.159133 11 1 0 1.183918 1.921097 -1.443003 12 1 0 -0.799720 -0.696094 2.160300 13 16 0 -1.555812 -0.122596 -0.376432 14 8 0 -0.630411 0.863595 -1.172026 15 8 0 -1.822879 -1.514245 -0.617790 16 1 0 2.899625 0.142320 -1.952517 17 1 0 2.903175 -1.426280 -1.059990 18 1 0 1.940318 -2.613693 0.456006 19 1 0 0.688461 -2.658852 1.749500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465555 0.000000 3 C 2.513768 1.503963 0.000000 4 C 2.887556 2.497698 1.486375 0.000000 5 C 2.409342 2.688819 2.493206 1.483691 0.000000 6 C 1.359686 2.396075 2.874240 2.497705 1.445405 7 H 1.081920 2.211070 3.442388 3.952821 3.422622 8 H 2.147705 3.413000 3.946503 3.433810 2.192034 9 C 4.205042 3.764044 2.487909 1.339517 2.475011 10 C 3.678062 2.483752 1.336328 2.500970 3.762558 11 H 2.200520 1.099033 2.222302 3.487848 3.785270 12 H 3.378550 3.780161 3.470946 2.187903 1.092350 13 S 3.101040 2.784302 3.024517 2.701161 2.159673 14 O 2.390513 1.619735 2.406104 2.900786 2.754423 15 O 4.389298 3.874525 3.625750 3.040872 2.874077 16 H 4.047951 2.757698 2.135019 3.498382 4.626412 17 H 4.589061 3.489158 2.130928 2.792176 4.232742 18 H 4.907800 4.232632 2.776067 2.136444 3.477450 19 H 4.850753 4.627011 3.486151 2.132629 2.750246 6 7 8 9 10 6 C 0.000000 7 H 2.157927 0.000000 8 H 1.088365 2.542664 0.000000 9 C 3.681365 5.257622 4.478462 0.000000 10 C 4.184204 4.462231 5.243105 2.982084 0.000000 11 H 3.377487 2.508874 4.314107 4.670689 2.701766 12 H 2.174873 4.312407 2.476861 2.675143 4.658262 13 S 2.800899 3.972376 3.539026 3.613130 4.102705 14 O 2.837009 3.109457 3.752728 4.059526 3.354497 15 O 3.946777 5.336698 4.657397 3.435686 4.446371 16 H 4.827281 4.635218 5.878506 4.062322 1.080606 17 H 4.888977 5.431620 5.915639 2.755115 1.082670 18 H 4.590823 5.928156 5.448840 1.079409 2.754041 19 H 4.057528 5.897524 4.658720 1.079891 4.061923 11 12 13 14 15 11 H 0.000000 12 H 4.875275 0.000000 13 S 3.580556 2.708428 0.000000 14 O 2.117435 3.683163 1.569047 0.000000 15 O 4.639329 3.071484 1.437451 2.717218 0.000000 16 H 2.523351 5.594940 4.733408 3.686538 5.179551 17 H 3.782522 4.961338 4.695680 4.212162 4.747511 18 H 4.974203 3.753613 4.372807 4.620678 4.064907 19 H 5.604773 2.497170 3.998617 4.762601 3.636071 16 17 18 19 16 H 0.000000 17 H 1.804750 0.000000 18 H 3.783763 2.152972 0.000000 19 H 5.142056 3.783838 1.800642 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): 1.3054873 1.1304173 0.9506069 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 351.1564944394 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831848515816E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=2.10D-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 -0.003133537 -0.000289822 0.002836293 2 6 -0.026758986 -0.011524860 -0.014095815 3 6 -0.000131399 -0.001690263 -0.000714027 4 6 0.000552259 -0.000979280 -0.000267086 5 6 -0.016596835 -0.003341733 -0.020210888 6 6 -0.000339639 0.003232893 -0.000828641 7 1 0.002117459 -0.000331300 0.000389025 8 1 0.001696087 -0.000732533 0.001112495 9 6 0.000640221 -0.000060827 0.001460800 10 6 0.001319240 0.001181504 0.000720433 11 1 -0.000655730 -0.000282875 -0.000219597 12 1 -0.000677094 0.000047140 -0.000875989 13 16 0.007711329 0.000903455 0.028892661 14 8 0.029252930 0.013920600 0.002326962 15 8 0.004449270 -0.000428578 -0.001053388 16 1 -0.000223447 0.000011041 -0.000178350 17 1 0.000598795 0.000363792 0.000393111 18 1 0.000332196 0.000097811 0.000381709 19 1 -0.000153118 -0.000096163 -0.000069708 ------------------------------------------------------------------- Cartesian Forces: Max 0.029252930 RMS 0.008128446 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 = 0.004633348 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83045 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418594 2.049764 0.619322 2 6 0 0.789029 1.317847 -0.608309 3 6 0 1.466356 -0.009738 -0.377768 4 6 0 0.825577 -0.808544 0.699092 5 6 0 -0.313382 -0.121528 1.362290 6 6 0 -0.165159 1.307241 1.590695 7 1 0 0.506858 3.127252 0.645368 8 1 0 -0.600113 1.746570 2.485529 9 6 0 1.167801 -2.072108 0.981037 10 6 0 2.459877 -0.442938 -1.158447 11 1 0 1.177897 1.918390 -1.445207 12 1 0 -0.807435 -0.695890 2.150602 13 16 0 -1.553329 -0.122233 -0.366793 14 8 0 -0.612491 0.872175 -1.171184 15 8 0 -1.819796 -1.514411 -0.618560 16 1 0 2.897251 0.142545 -1.954424 17 1 0 2.909651 -1.422414 -1.055777 18 1 0 1.944052 -2.612447 0.460418 19 1 0 0.686712 -2.659847 1.748722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476483 0.000000 3 C 2.516653 1.508112 0.000000 4 C 2.888238 2.496431 1.486040 0.000000 5 C 2.408796 2.677755 2.491539 1.486287 0.000000 6 C 1.354870 2.397124 2.875955 2.500611 1.454482 7 H 1.081411 2.219295 3.436299 3.949045 3.426564 8 H 2.147655 3.418385 3.943778 3.428200 2.198561 9 C 4.204994 3.763148 2.487741 1.339106 2.478713 10 C 3.679791 2.488925 1.335742 2.501011 3.761434 11 H 2.203651 1.101031 2.222682 3.486878 3.777197 12 H 3.374400 3.770334 3.468945 2.187761 1.093350 13 S 3.094911 2.760218 3.021800 2.695613 2.127722 14 O 2.378185 1.574710 2.393509 2.896686 2.737774 15 O 4.387036 3.850682 3.622266 3.038495 2.851872 16 H 4.050357 2.763686 2.134595 3.498221 4.623688 17 H 4.589917 3.493751 2.130364 2.792806 4.234063 18 H 4.908002 4.233611 2.775760 2.135888 3.480526 19 H 4.850554 4.624728 3.486098 2.132682 2.755464 6 7 8 9 10 6 C 0.000000 7 H 2.158168 0.000000 8 H 1.087623 2.553010 0.000000 9 C 3.683540 5.251939 4.468929 0.000000 10 C 4.184701 4.451324 5.237943 2.983462 0.000000 11 H 3.375500 2.506420 4.317584 4.670207 2.702143 12 H 2.176820 4.313873 2.474019 2.676456 4.657157 13 S 2.793236 3.978441 3.540733 3.608769 4.103096 14 O 2.831494 3.104540 3.759823 4.058362 3.342025 15 O 3.947194 5.343768 4.664439 3.434453 4.444675 16 H 4.827291 4.624000 5.875171 4.063572 1.080586 17 H 4.889712 5.419111 5.907770 2.757671 1.082687 18 H 4.592412 5.919787 5.438279 1.079618 2.755643 19 H 4.060597 5.894087 4.649228 1.079919 4.063303 11 12 13 14 15 11 H 0.000000 12 H 4.868864 0.000000 13 S 3.575851 2.687512 0.000000 14 O 2.091684 3.678463 1.587787 0.000000 15 O 4.631806 3.059919 1.439636 2.731075 0.000000 16 H 2.523709 5.592755 4.732689 3.669348 5.174994 17 H 3.783068 4.962401 4.699294 4.205228 4.750504 18 H 4.974624 3.755075 4.372313 4.619592 4.066501 19 H 5.603811 2.500222 3.991576 4.763293 3.632992 16 17 18 19 16 H 0.000000 17 H 1.804666 0.000000 18 H 3.785503 2.155784 0.000000 19 H 5.143265 3.786543 1.800799 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): 1.3073260 1.1346255 0.9526473 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 351.4042154594 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130829878063E-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=1.74D-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 -0.002420828 -0.000591063 0.002055267 2 6 -0.023467708 -0.010056672 -0.012379966 3 6 -0.000359108 -0.001609278 -0.000808487 4 6 0.000214118 -0.001031757 -0.000652052 5 6 -0.016825454 -0.002936903 -0.020458088 6 6 -0.000642195 0.002091309 -0.000739109 7 1 0.002160204 -0.000422956 0.000387849 8 1 0.001750250 -0.000838704 0.001086707 9 6 0.000626758 0.000100668 0.001789088 10 6 0.001473622 0.001387971 0.000864969 11 1 -0.000518382 -0.000261668 -0.000170095 12 1 -0.000834172 0.000002939 -0.001031436 13 16 0.007578093 0.001324214 0.030785018 14 8 0.025489795 0.012357248 -0.000029304 15 8 0.005142213 -0.000005167 -0.001347967 16 1 -0.000245616 0.000026162 -0.000186537 17 1 0.000663129 0.000416012 0.000430844 18 1 0.000404379 0.000147942 0.000485849 19 1 -0.000189099 -0.000100298 -0.000082548 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785018 RMS 0.007718217 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= -0.0008679610 Current lowest Hessian eigenvalue = 0.0001211912 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005030190 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 = 0.30495 NET REACTION COORDINATE UP TO THIS POINT = 2.13540 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416647 2.048868 0.621082 2 6 0 0.769089 1.309259 -0.618987 3 6 0 1.465931 -0.011189 -0.378571 4 6 0 0.825539 -0.809539 0.698266 5 6 0 -0.329096 -0.124170 1.343185 6 6 0 -0.165747 1.308714 1.589789 7 1 0 0.530825 3.123344 0.649882 8 1 0 -0.581104 1.737248 2.498119 9 6 0 1.168374 -2.071896 0.982890 10 6 0 2.461327 -0.441523 -1.157557 11 1 0 1.173109 1.915822 -1.447003 12 1 0 -0.817549 -0.696192 2.138369 13 16 0 -1.550743 -0.121656 -0.355707 14 8 0 -0.596325 0.880081 -1.172106 15 8 0 -1.815898 -1.514233 -0.619627 16 1 0 2.894498 0.143002 -1.956528 17 1 0 2.917366 -1.417647 -1.050807 18 1 0 1.949013 -2.610486 0.466508 19 1 0 0.684365 -2.660936 1.747776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486273 0.000000 3 C 2.518758 1.512274 0.000000 4 C 2.888536 2.495525 1.485611 0.000000 5 C 2.408248 2.666618 2.489846 1.489575 0.000000 6 C 1.351074 2.398460 2.877318 2.502889 1.463097 7 H 1.080910 2.226590 3.428913 3.944207 3.430231 8 H 2.148460 3.423820 3.939890 3.421146 2.205053 9 C 4.204366 3.762666 2.487696 1.338691 2.483116 10 C 3.680533 2.493786 1.335223 2.501063 3.760437 11 H 2.206109 1.103069 2.222761 3.485768 3.768732 12 H 3.370571 3.760621 3.466770 2.187803 1.094583 13 S 3.088027 2.738331 3.018782 2.689007 2.092525 14 O 2.368058 1.534435 2.382637 2.893925 2.721511 15 O 4.383982 3.828089 3.617686 3.034901 2.827628 16 H 4.051684 2.768851 2.134134 3.497979 4.620719 17 H 4.589721 3.498225 2.129950 2.793706 4.236012 18 H 4.907302 4.234964 2.775584 2.135255 3.484266 19 H 4.850089 4.622899 3.486166 2.132856 2.761518 6 7 8 9 10 6 C 0.000000 7 H 2.159055 0.000000 8 H 1.086843 2.563908 0.000000 9 C 3.684661 5.244796 4.457148 0.000000 10 C 4.184825 4.438689 5.231386 2.985191 0.000000 11 H 3.373903 2.503511 4.321243 4.669722 2.701918 12 H 2.178402 4.315387 2.471226 2.677981 4.656073 13 S 2.783725 3.984239 3.541192 3.604008 4.103899 14 O 2.827930 3.101990 3.769021 4.058613 3.331078 15 O 3.946333 5.350316 4.670887 3.432918 4.442379 16 H 4.827043 4.611157 5.870716 4.065152 1.080584 17 H 4.889926 5.404491 5.898095 2.760968 1.082675 18 H 4.592831 5.909458 5.425101 1.079874 2.757617 19 H 4.062730 5.889554 4.637720 1.079945 4.065015 11 12 13 14 15 11 H 0.000000 12 H 4.862122 0.000000 13 S 3.572340 2.662344 0.000000 14 O 2.068629 3.673258 1.606517 0.000000 15 O 4.624283 3.045066 1.441954 2.743233 0.000000 16 H 2.523031 5.590324 4.732107 3.653005 5.169291 17 H 3.783044 4.963963 4.703909 4.200034 4.753845 18 H 4.975039 3.756794 4.372482 4.620374 4.068908 19 H 5.602875 2.503703 3.983503 4.764943 3.629166 16 17 18 19 16 H 0.000000 17 H 1.804572 0.000000 18 H 3.787709 2.159356 0.000000 19 H 5.144767 3.790004 1.800980 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): 1.3096002 1.1387275 0.9546938 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 351.6540014040 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173836379477E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-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=7.40D-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 -0.001476191 -0.000984589 0.001318532 2 6 -0.017746165 -0.007629940 -0.009695644 3 6 -0.000566495 -0.001436044 -0.000870606 4 6 -0.000336035 -0.001044172 -0.001093411 5 6 -0.015972333 -0.002425256 -0.019439635 6 6 -0.000834919 0.000732990 -0.000829982 7 1 0.002040885 -0.000503310 0.000387274 8 1 0.001676349 -0.000912700 0.000950721 9 6 0.000577514 0.000334713 0.002111605 10 6 0.001599249 0.001565224 0.000989995 11 1 -0.000327916 -0.000204668 -0.000113972 12 1 -0.000943075 -0.000049938 -0.001120723 13 16 0.006728906 0.001849363 0.031054873 14 8 0.019108283 0.009521789 -0.002781421 15 8 0.005779631 0.000577148 -0.001644788 16 1 -0.000242664 0.000047084 -0.000174845 17 1 0.000688923 0.000449424 0.000444052 18 1 0.000467171 0.000203265 0.000595375 19 1 -0.000221115 -0.000090384 -0.000087402 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054873 RMS 0.006825430 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005888823 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 = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 2.44010 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415506 2.047334 0.622386 2 6 0 0.752571 1.302081 -0.628396 3 6 0 1.465233 -0.012666 -0.379577 4 6 0 0.824795 -0.810721 0.696767 5 6 0 -0.346209 -0.126742 1.322352 6 6 0 -0.166591 1.308867 1.588523 7 1 0 0.556692 3.118031 0.655305 8 1 0 -0.560519 1.725631 2.510829 9 6 0 1.168979 -2.071342 0.985447 10 6 0 2.463182 -0.439674 -1.156375 11 1 0 1.170096 1.913706 -1.448379 12 1 0 -0.830448 -0.697230 2.123253 13 16 0 -1.548207 -0.120720 -0.342791 14 8 0 -0.583111 0.886736 -1.175481 15 8 0 -1.810759 -1.513499 -0.621147 16 1 0 2.891505 0.143879 -1.958702 17 1 0 2.926570 -1.411765 -1.044949 18 1 0 1.955692 -2.607461 0.475143 19 1 0 0.681183 -2.662001 1.746704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494480 0.000000 3 C 2.519813 1.516034 0.000000 4 C 2.888170 2.495035 1.485115 0.000000 5 C 2.407648 2.655987 2.488151 1.493463 0.000000 6 C 1.348180 2.399924 2.877971 2.504142 1.471083 7 H 1.080468 2.232472 3.420189 3.938108 3.433473 8 H 2.149961 3.429042 3.934437 3.412183 2.211265 9 C 4.202740 3.762694 2.487811 1.338269 2.488125 10 C 3.679970 2.497732 1.334786 2.501224 3.759613 11 H 2.208015 1.104892 2.222691 3.484736 3.760260 12 H 3.367140 3.751634 3.464525 2.188052 1.096078 13 S 3.080291 2.720204 3.015601 2.681029 2.053664 14 O 2.361472 1.501952 2.374468 2.892900 2.705998 15 O 4.379744 3.807650 3.611506 3.029346 2.800926 16 H 4.051633 2.772397 2.133635 3.497723 4.617504 17 H 4.588117 3.502106 2.129719 2.795047 4.238688 18 H 4.905198 4.236722 2.775618 2.134554 3.488620 19 H 4.848970 4.621703 3.486370 2.133127 2.768239 6 7 8 9 10 6 C 0.000000 7 H 2.160350 0.000000 8 H 1.086057 2.574861 0.000000 9 C 3.684191 5.235789 4.442404 0.000000 10 C 4.184205 4.424269 5.222997 2.987424 0.000000 11 H 3.372734 2.500429 4.325012 4.669488 2.701062 12 H 2.179694 4.316856 2.468467 2.679644 4.655136 13 S 2.771743 3.989525 3.539447 3.598922 4.105471 14 O 2.826907 3.103161 3.780626 4.060745 3.322594 15 O 3.943562 5.355859 4.675931 3.430915 4.439161 16 H 4.826174 4.596734 5.864735 4.067225 1.080613 17 H 4.889239 5.387601 5.886136 2.765262 1.082638 18 H 4.591440 5.896687 5.408421 1.080162 2.760199 19 H 4.063439 5.883487 4.623529 1.079970 4.067201 11 12 13 14 15 11 H 0.000000 12 H 4.855483 0.000000 13 S 3.570768 2.632284 0.000000 14 O 2.050092 3.667665 1.624730 0.000000 15 O 4.616876 3.026390 1.444385 2.752368 0.000000 16 H 2.521104 5.587733 4.732042 3.638438 5.162097 17 H 3.782422 4.966210 4.709931 4.197381 4.757336 18 H 4.975746 3.758699 4.373809 4.623796 4.072439 19 H 5.602204 2.507417 3.974202 4.767718 3.624300 16 17 18 19 16 H 0.000000 17 H 1.804495 0.000000 18 H 3.790676 2.164018 0.000000 19 H 5.146700 3.794493 1.801170 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): 1.3124740 1.1425993 0.9567440 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 351.8987810796 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210068891736E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=8.83D-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 -0.000420779 -0.001403936 0.000764879 2 6 -0.011221513 -0.004891368 -0.006800403 3 6 -0.000683768 -0.001186344 -0.000897907 4 6 -0.001001550 -0.001029173 -0.001544080 5 6 -0.014016256 -0.001961278 -0.017105245 6 6 -0.000875124 -0.000612271 -0.001079178 7 1 0.001769618 -0.000551771 0.000394003 8 1 0.001465608 -0.000933473 0.000719259 9 6 0.000499646 0.000620256 0.002401753 10 6 0.001700321 0.001675953 0.001086231 11 1 -0.000134592 -0.000127034 -0.000064085 12 1 -0.000957080 -0.000103499 -0.001095933 13 16 0.005004507 0.002466978 0.029454420 14 8 0.011836675 0.006104370 -0.005205942 15 8 0.006311883 0.001213905 -0.001931457 16 1 -0.000203505 0.000073554 -0.000136248 17 1 0.000662505 0.000452350 0.000422271 18 1 0.000505662 0.000256319 0.000696456 19 1 -0.000242259 -0.000063538 -0.000078795 ------------------------------------------------------------------- Cartesian Forces: Max 0.029454420 RMS 0.005733405 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 = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006679455 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 = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 2.74442 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415558 2.044871 0.623319 2 6 0 0.740609 1.296767 -0.636324 3 6 0 1.464269 -0.014112 -0.380856 4 6 0 0.822979 -0.812152 0.694308 5 6 0 -0.364045 -0.129400 1.300616 6 6 0 -0.167593 1.307292 1.586584 7 1 0 0.583436 3.111172 0.662118 8 1 0 -0.539552 1.711624 2.522564 9 6 0 1.169609 -2.070249 0.988988 10 6 0 2.465612 -0.437283 -1.154795 11 1 0 1.169117 1.912352 -1.449433 12 1 0 -0.845574 -0.699261 2.105971 13 16 0 -1.546191 -0.119204 -0.328108 14 8 0 -0.573909 0.891473 -1.181688 15 8 0 -1.803907 -1.511955 -0.623336 16 1 0 2.888792 0.145459 -1.960524 17 1 0 2.937141 -1.404785 -1.038328 18 1 0 1.964448 -2.603039 0.487228 19 1 0 0.677003 -2.662756 1.745732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500673 0.000000 3 C 2.519439 1.518997 0.000000 4 C 2.886800 2.494976 1.484620 0.000000 5 C 2.407066 2.646875 2.486638 1.497593 0.000000 6 C 1.346094 2.401304 2.877482 2.503883 1.477989 7 H 1.080133 2.236676 3.410435 3.930762 3.436089 8 H 2.151840 3.433583 3.927252 3.401243 2.216603 9 C 4.199586 3.763307 2.488171 1.337834 2.493212 10 C 3.677704 2.500276 1.334446 2.501590 3.759095 11 H 2.209461 1.106214 2.222664 3.484015 3.752613 12 H 3.364368 3.744367 3.462529 2.188516 1.097820 13 S 3.071953 2.707292 3.012756 2.671793 2.012539 14 O 2.359539 1.479745 2.369723 2.893612 2.692221 15 O 4.373922 3.789941 3.603236 3.021000 2.772410 16 H 4.049803 2.773753 2.133092 3.497533 4.614275 17 H 4.584712 3.504960 2.129693 2.796949 4.242063 18 H 4.901087 4.238943 2.776021 2.133802 3.493189 19 H 4.846640 4.621262 3.486758 2.133433 2.774852 6 7 8 9 10 6 C 0.000000 7 H 2.161635 0.000000 8 H 1.085309 2.584781 0.000000 9 C 3.681442 5.224708 4.424438 0.000000 10 C 4.182400 4.408548 5.212656 2.990319 0.000000 11 H 3.371987 2.497768 4.328580 4.669798 2.699721 12 H 2.180750 4.318122 2.465677 2.681086 4.654587 13 S 2.757076 3.993894 3.534343 3.594008 4.108425 14 O 2.828662 3.109041 3.794115 4.064909 3.317379 15 O 3.938201 5.359581 4.678327 3.428278 4.434655 16 H 4.824244 4.581307 5.857004 4.069961 1.080680 17 H 4.887218 5.368921 5.871912 2.770744 1.082573 18 H 4.587469 5.881326 5.387850 1.080461 2.763676 19 H 4.062013 5.875476 4.606373 1.079994 4.070002 11 12 13 14 15 11 H 0.000000 12 H 4.849784 0.000000 13 S 3.571763 2.598474 0.000000 14 O 2.037651 3.662367 1.641767 0.000000 15 O 4.609467 3.004662 1.446836 2.757012 0.000000 16 H 2.518016 5.585287 4.733277 3.626765 5.153302 17 H 3.781311 4.969237 4.717775 4.197717 4.760383 18 H 4.977144 3.760442 4.377076 4.630351 4.077293 19 H 5.602042 2.510642 3.963970 4.771489 3.618252 16 17 18 19 16 H 0.000000 17 H 1.804450 0.000000 18 H 3.794753 2.170085 0.000000 19 H 5.149216 3.800225 1.801364 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): 1.3160312 1.1459945 0.9587915 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 352.1286491089 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239250842479E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-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=3.46D-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 0.000540772 -0.001779306 0.000410240 2 6 -0.006040804 -0.002692335 -0.004550251 3 6 -0.000695838 -0.000896562 -0.000920134 4 6 -0.001566861 -0.001001537 -0.001920430 5 6 -0.011113409 -0.001666031 -0.013566279 6 6 -0.000744710 -0.001672628 -0.001346327 7 1 0.001402902 -0.000551712 0.000393046 8 1 0.001143504 -0.000874158 0.000447469 9 6 0.000416759 0.000892569 0.002613485 10 6 0.001771393 0.001694952 0.001151137 11 1 -0.000010379 -0.000059196 -0.000039991 12 1 -0.000839284 -0.000147746 -0.000926781 13 16 0.002453004 0.003149454 0.025870695 14 8 0.005923973 0.003034974 -0.006418900 15 8 0.006642015 0.001774839 -0.002207718 16 1 -0.000124488 0.000103487 -0.000070358 17 1 0.000583007 0.000418237 0.000366906 18 1 0.000500335 0.000293367 0.000764736 19 1 -0.000241890 -0.000020665 -0.000050544 ------------------------------------------------------------------- Cartesian Forces: Max 0.025870695 RMS 0.004661921 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 = 0.006757662 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 3.04853 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417100 2.041167 0.623928 2 6 0 0.732634 1.293086 -0.643229 3 6 0 1.463053 -0.015468 -0.382557 4 6 0 0.819925 -0.813900 0.690649 5 6 0 -0.381138 -0.132431 1.279913 6 6 0 -0.168523 1.303770 1.583827 7 1 0 0.609641 3.102766 0.670388 8 1 0 -0.520075 1.695951 2.532022 9 6 0 1.170289 -2.068458 0.993796 10 6 0 2.468820 -0.434266 -1.152690 11 1 0 1.169383 1.911721 -1.450652 12 1 0 -0.860951 -0.702500 2.088708 13 16 0 -1.545503 -0.116799 -0.312318 14 8 0 -0.568573 0.893964 -1.190256 15 8 0 -1.794905 -1.509347 -0.626523 16 1 0 2.887336 0.148113 -1.961239 17 1 0 2.948625 -1.396966 -1.031219 18 1 0 1.975223 -2.597155 0.503341 19 1 0 0.671946 -2.662712 1.745432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504949 0.000000 3 C 2.517295 1.521110 0.000000 4 C 2.884116 2.495244 1.484210 0.000000 5 C 2.406664 2.640277 2.485664 1.501394 0.000000 6 C 1.344662 2.402493 2.875603 2.501864 1.483322 7 H 1.079918 2.239566 3.400057 3.922359 3.437974 8 H 2.153671 3.437121 3.918740 3.389042 2.220375 9 C 4.194414 3.764488 2.488941 1.337373 2.497396 10 C 3.673376 2.501527 1.334190 2.502174 3.759112 11 H 2.210558 1.106974 2.222864 3.483719 3.746820 12 H 3.362544 3.739700 3.461237 2.189137 1.099704 13 S 3.063525 2.699478 3.011081 2.662168 1.972610 14 O 2.361967 1.466859 2.367900 2.895260 2.681484 15 O 4.366090 3.773905 3.592421 3.009306 2.743927 16 H 4.045838 2.773240 2.132505 3.497452 4.611583 17 H 4.579179 3.506784 2.129841 2.799314 4.245904 18 H 4.894520 4.241772 2.777093 2.133025 3.497194 19 H 4.842437 4.621441 3.487419 2.133675 2.779931 6 7 8 9 10 6 C 0.000000 7 H 2.162474 0.000000 8 H 1.084652 2.592502 0.000000 9 C 3.675932 5.211571 4.403890 0.000000 10 C 4.179099 4.392124 5.200810 2.994022 0.000000 11 H 3.371596 2.496139 4.331572 4.670883 2.698327 12 H 2.181623 4.319065 2.462781 2.681531 4.654673 13 S 2.740338 3.996993 3.525314 3.590325 4.113611 14 O 2.832580 3.119133 3.808003 4.070586 3.315323 15 O 3.929935 5.360542 4.677129 3.424969 4.428544 16 H 4.820924 4.565450 5.847705 4.073533 1.080774 17 H 4.883549 5.349196 5.856168 2.777421 1.082478 18 H 4.580427 5.863601 5.364031 1.080734 2.768423 19 H 4.057768 5.865180 4.586675 1.080019 4.073553 11 12 13 14 15 11 H 0.000000 12 H 4.845975 0.000000 13 S 3.575094 2.564485 0.000000 14 O 2.030794 3.658659 1.657350 0.000000 15 O 4.601075 2.982575 1.449178 2.756372 0.000000 16 H 2.514434 5.583482 4.737001 3.618566 5.143153 17 H 3.780083 4.972836 4.727878 4.200516 4.762088 18 H 4.979702 3.761248 4.383261 4.639729 4.083355 19 H 5.602484 2.511980 3.953870 4.775677 3.611340 16 17 18 19 16 H 0.000000 17 H 1.804428 0.000000 18 H 3.800343 2.177807 0.000000 19 H 5.152485 3.807252 1.801560 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): 1.3202118 1.1486382 0.9608771 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 352.3406669738 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000498 -0.000110 0.000225 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262046818318E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=6.63D-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 0.001172528 -0.002046636 0.000157120 2 6 -0.003161931 -0.001472478 -0.003236697 3 6 -0.000656594 -0.000652967 -0.000976383 4 6 -0.001782594 -0.000967599 -0.002099019 5 6 -0.007732580 -0.001534181 -0.009323604 6 6 -0.000454168 -0.002224178 -0.001413176 7 1 0.001028303 -0.000509412 0.000351762 8 1 0.000787096 -0.000723831 0.000214283 9 6 0.000376440 0.001055681 0.002689681 10 6 0.001801120 0.001630089 0.001187041 11 1 0.000011651 -0.000024809 -0.000052648 12 1 -0.000604572 -0.000173275 -0.000645761 13 16 -0.000487794 0.003775596 0.020678606 14 8 0.002377430 0.000874400 -0.006121765 15 8 0.006643603 0.002177507 -0.002489930 16 1 -0.000019208 0.000132128 0.000010181 17 1 0.000472824 0.000355648 0.000298085 18 1 0.000437559 0.000296721 0.000771051 19 1 -0.000209113 0.000031596 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.020678606 RMS 0.003643016 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007039901 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 = 0.30416 NET REACTION COORDINATE UP TO THIS POINT = 3.35269 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420144 2.035855 0.624084 2 6 0 0.726737 1.290081 -0.650040 3 6 0 1.461504 -0.016851 -0.384987 4 6 0 0.815863 -0.816068 0.685728 5 6 0 -0.395862 -0.136182 1.262540 6 6 0 -0.168950 1.298427 1.580496 7 1 0 0.634499 3.092727 0.679331 8 1 0 -0.503318 1.680102 2.538558 9 6 0 1.171194 -2.065925 1.000189 10 6 0 2.473131 -0.430491 -1.149852 11 1 0 1.169162 1.911245 -1.452946 12 1 0 -0.873853 -0.707099 2.074273 13 16 0 -1.547126 -0.113123 -0.296363 14 8 0 -0.566180 0.894238 -1.200095 15 8 0 -1.783318 -1.505352 -0.631311 16 1 0 2.888426 0.152313 -1.959885 17 1 0 2.960787 -1.388494 -1.023612 18 1 0 1.987462 -2.590244 0.523523 19 1 0 0.666646 -2.661183 1.746915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 C 2.513216 1.522566 0.000000 4 C 2.879906 2.495614 1.483924 0.000000 5 C 2.406499 2.636744 2.485637 1.504405 0.000000 6 C 1.343710 2.403668 2.872535 2.498311 1.486838 7 H 1.079805 2.241710 3.389127 3.913006 3.439132 8 H 2.155122 3.439812 3.909896 3.376993 2.222309 9 C 4.186900 3.766109 2.490321 1.336894 2.499680 10 C 3.666670 2.502014 1.333982 2.502911 3.759970 11 H 2.211472 1.107358 2.223410 3.483817 3.743677 12 H 3.361737 3.737981 3.460967 2.189766 1.101514 13 S 3.055402 2.695278 3.011473 2.653743 1.938071 14 O 2.367225 1.459755 2.367696 2.896812 2.674947 15 O 4.355618 3.757017 3.578432 2.994236 2.717780 16 H 4.039436 2.771842 2.131907 3.497505 4.610184 17 H 4.571207 3.507891 2.130046 2.801823 4.249925 18 H 4.885427 4.245422 2.779276 2.132288 3.499829 19 H 4.835667 4.621850 3.488452 2.133737 2.781937 6 7 8 9 10 6 C 0.000000 7 H 2.162670 0.000000 8 H 1.084140 2.597472 0.000000 9 C 3.667643 5.196410 4.382155 0.000000 10 C 4.174273 4.374877 5.188278 2.998727 0.000000 11 H 3.371626 2.495670 4.333903 4.672874 2.697393 12 H 2.182393 4.319684 2.459997 2.679977 4.655513 13 S 2.722948 3.998617 3.513114 3.589393 4.122091 14 O 2.837754 3.131648 3.820871 4.077043 3.315848 15 O 3.919114 5.357794 4.672642 3.421282 4.420585 16 H 4.816162 4.548811 5.837298 4.078174 1.080871 17 H 4.878132 5.328505 5.839979 2.785198 1.082364 18 H 4.570456 5.843881 5.338559 1.080933 2.774994 19 H 4.050238 5.852201 4.565333 1.080046 4.078068 11 12 13 14 15 11 H 0.000000 12 H 4.844679 0.000000 13 S 3.579660 2.534959 0.000000 14 O 2.027226 3.657927 1.671456 0.000000 15 O 4.589701 2.963869 1.451302 2.750087 0.000000 16 H 2.511314 5.582810 4.744668 3.614143 5.132071 17 H 3.779222 4.976510 4.740963 4.204938 4.761731 18 H 4.983919 3.760078 4.393364 4.651189 4.090160 19 H 5.603457 2.509730 3.945679 4.779723 3.604751 16 17 18 19 16 H 0.000000 17 H 1.804419 0.000000 18 H 3.807974 2.187508 0.000000 19 H 5.156785 3.815579 1.801743 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): 1.3248545 1.1502305 0.9630573 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 352.5364262248 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000523 -0.000097 0.000305 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279187158026E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=5.74D-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=9.38D-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 0.001358684 -0.002134152 -0.000093401 2 6 -0.001937972 -0.001050376 -0.002500982 3 6 -0.000614040 -0.000555756 -0.001057333 4 6 -0.001558586 -0.000923931 -0.001962188 5 6 -0.004545896 -0.001417797 -0.005242384 6 6 -0.000033951 -0.002206935 -0.001147793 7 1 0.000700985 -0.000441859 0.000253762 8 1 0.000488964 -0.000508896 0.000069127 9 6 0.000426583 0.001044551 0.002584432 10 6 0.001784510 0.001495969 0.001192772 11 1 -0.000032687 -0.000026616 -0.000086442 12 1 -0.000331800 -0.000172338 -0.000347823 13 16 -0.003032433 0.004099682 0.014804598 14 8 0.000501889 -0.000392603 -0.004775926 15 8 0.006192581 0.002416612 -0.002781022 16 1 0.000083084 0.000152050 0.000084395 17 1 0.000365680 0.000284943 0.000238821 18 1 0.000323481 0.000255939 0.000693918 19 1 -0.000139077 0.000081513 0.000073470 ------------------------------------------------------------------- Cartesian Forces: Max 0.014804598 RMS 0.002715897 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008021027 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 = 0.30385 NET REACTION COORDINATE UP TO THIS POINT = 3.65654 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424274 2.028793 0.623408 2 6 0 0.721259 1.286573 -0.657322 3 6 0 1.459468 -0.018710 -0.388474 4 6 0 0.811517 -0.818747 0.680010 5 6 0 -0.406754 -0.140651 1.250525 6 6 0 -0.168119 1.291905 1.577378 7 1 0 0.656992 3.081252 0.686919 8 1 0 -0.489158 1.666297 2.542461 9 6 0 1.172752 -2.062858 1.008321 10 6 0 2.478940 -0.425899 -1.146037 11 1 0 1.166701 1.909850 -1.457219 12 1 0 -0.881952 -0.712816 2.064954 13 16 0 -1.551776 -0.107985 -0.281492 14 8 0 -0.566452 0.892482 -1.209702 15 8 0 -1.769231 -1.499610 -0.638584 16 1 0 2.893228 0.158437 -1.955581 17 1 0 2.973857 -1.379418 -1.015130 18 1 0 1.999809 -2.583499 0.546304 19 1 0 0.662741 -2.657463 1.751895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509756 0.000000 3 C 2.507549 1.523481 0.000000 4 C 2.874309 2.495792 1.483765 0.000000 5 C 2.406320 2.636146 2.486759 1.506482 0.000000 6 C 1.343128 2.405184 2.869029 2.493955 1.488623 7 H 1.079751 2.243209 3.377899 3.903066 3.439458 8 H 2.156044 3.442080 3.902149 3.366887 2.222825 9 C 4.177318 3.767878 2.492345 1.336447 2.499676 10 C 3.657609 2.502168 1.333802 2.503812 3.761929 11 H 2.212319 1.107577 2.224247 3.484128 3.743287 12 H 3.361651 3.738801 3.461696 2.190235 1.102941 13 S 3.047858 2.693089 3.014466 2.648551 1.912909 14 O 2.373402 1.455552 2.368341 2.897951 2.673123 15 O 4.342087 3.737073 3.560915 2.976999 2.696636 16 H 4.030528 2.770490 2.131402 3.497821 4.610689 17 H 4.560821 3.508523 2.130164 2.804205 4.253971 18 H 4.874577 4.249808 2.782791 2.131728 3.500711 19 H 4.826111 4.622031 3.489838 2.133529 2.780203 6 7 8 9 10 6 C 0.000000 7 H 2.162288 0.000000 8 H 1.083799 2.599768 0.000000 9 C 3.657348 5.179882 4.361436 0.000000 10 C 4.168305 4.356528 5.176090 3.004500 0.000000 11 H 3.372296 2.495859 4.335739 4.675611 2.697134 12 H 2.183161 4.319986 2.458145 2.675984 4.657078 13 S 2.707324 3.998464 3.500278 3.592798 4.134632 14 O 2.843594 3.143995 3.831905 4.083931 3.319126 15 O 3.907251 5.350497 4.666969 3.418305 4.411046 16 H 4.810239 4.530608 5.826368 4.083982 1.080947 17 H 4.871250 5.306827 5.824543 2.793819 1.082255 18 H 4.558704 5.823430 5.314166 1.080995 2.783670 19 H 4.039591 5.836699 4.543871 1.080077 4.083682 11 12 13 14 15 11 H 0.000000 12 H 4.845726 0.000000 13 S 3.583868 2.514020 0.000000 14 O 2.024876 3.660587 1.683262 0.000000 15 O 4.573214 2.952190 1.453073 2.737693 0.000000 16 H 2.509324 5.583526 4.757270 3.614491 5.120755 17 H 3.778960 4.979813 4.757743 4.211078 4.759529 18 H 4.989826 3.756368 4.407627 4.663872 4.096881 19 H 5.604707 2.503145 3.941901 4.783731 3.601319 16 17 18 19 16 H 0.000000 17 H 1.804424 0.000000 18 H 3.817832 2.199241 0.000000 19 H 5.162339 3.825060 1.801852 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): 1.3296564 1.1503832 0.9652501 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 352.7068309794 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000563 -0.000071 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291723203336E-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=1.28D-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 0.001175571 -0.001972936 -0.000344387 2 6 -0.001457273 -0.001041468 -0.001958344 3 6 -0.000558520 -0.000629404 -0.001085153 4 6 -0.001063004 -0.000865823 -0.001506978 5 6 -0.002224328 -0.001173386 -0.002298070 6 6 0.000434309 -0.001769723 -0.000666426 7 1 0.000441151 -0.000348826 0.000124122 8 1 0.000309467 -0.000296078 0.000016532 9 6 0.000557799 0.000881449 0.002300909 10 6 0.001703567 0.001295698 0.001174829 11 1 -0.000082767 -0.000052261 -0.000113211 12 1 -0.000123925 -0.000140102 -0.000135996 13 16 -0.004316055 0.003854158 0.009582888 14 8 -0.000629026 -0.000911478 -0.003089571 15 8 0.005243005 0.002496541 -0.003021446 16 1 0.000146130 0.000154113 0.000132410 17 1 0.000287955 0.000225948 0.000200558 18 1 0.000200584 0.000181144 0.000538676 19 1 -0.000044638 0.000112433 0.000148660 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582888 RMS 0.001992759 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008716241 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 = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 3.95989 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428676 2.020661 0.621477 2 6 0 0.715373 1.281685 -0.664928 3 6 0 1.456892 -0.021658 -0.392916 4 6 0 0.807790 -0.821926 0.674640 5 6 0 -0.413451 -0.145198 1.244051 6 6 0 -0.165207 1.285370 1.575319 7 1 0 0.675570 3.069497 0.690648 8 1 0 -0.475744 1.656186 2.544990 9 6 0 1.175499 -2.059736 1.017802 10 6 0 2.486293 -0.420766 -1.141068 11 1 0 1.161391 1.906319 -1.463688 12 1 0 -0.885194 -0.718530 2.060820 13 16 0 -1.558917 -0.101930 -0.268799 14 8 0 -0.569809 0.889507 -1.217402 15 8 0 -1.754083 -1.492089 -0.648989 16 1 0 2.901555 0.166177 -1.948289 17 1 0 2.988363 -1.369746 -1.005209 18 1 0 2.010654 -2.578269 0.568333 19 1 0 0.662554 -2.651585 1.761605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511000 0.000000 3 C 2.501457 1.523990 0.000000 4 C 2.868249 2.495629 1.483724 0.000000 5 C 2.405768 2.637127 2.488595 1.507853 0.000000 6 C 1.342820 2.407102 2.865916 2.489707 1.489257 7 H 1.079721 2.243979 3.367464 3.893702 3.438965 8 H 2.156552 3.444210 3.896348 3.359570 2.222905 9 C 4.167068 3.769402 2.494607 1.336092 2.498281 10 C 3.647042 2.502240 1.333673 2.505014 3.764737 11 H 2.213110 1.107753 2.225077 3.484365 3.744422 12 H 3.361715 3.740639 3.462920 2.190521 1.103795 13 S 3.041137 2.691413 3.019430 2.647598 1.898073 14 O 2.378647 1.452833 2.370131 2.899415 2.674661 15 O 4.326423 3.713797 3.540918 2.960457 2.682351 16 H 4.019694 2.769615 2.131084 3.498565 4.612727 17 H 4.548952 3.508898 2.130175 2.806581 4.258054 18 H 4.863706 4.254167 2.786918 2.131414 3.500388 19 H 4.815026 4.621847 3.491339 2.133129 2.776261 6 7 8 9 10 6 C 0.000000 7 H 2.161633 0.000000 8 H 1.083605 2.600299 0.000000 9 C 3.646649 5.163912 4.343614 0.000000 10 C 4.161743 4.337722 5.164728 3.010834 0.000000 11 H 3.373574 2.496030 4.337312 4.678416 2.697179 12 H 2.183966 4.320012 2.457915 2.670800 4.659149 13 S 2.695886 3.996426 3.490221 3.600747 4.150450 14 O 2.849509 3.153407 3.840864 4.091487 3.326019 15 O 3.896967 5.339092 4.663399 3.418021 4.401211 16 H 4.803481 4.510905 5.815138 4.090434 1.080996 17 H 4.863514 5.285056 5.810354 2.802702 1.082171 18 H 4.547098 5.804711 5.293388 1.080918 2.793403 19 H 4.027345 5.820472 4.523970 1.080111 4.089998 11 12 13 14 15 11 H 0.000000 12 H 4.847731 0.000000 13 S 3.586209 2.502244 0.000000 14 O 2.022774 3.664968 1.691487 0.000000 15 O 4.551142 2.948971 1.454365 2.719852 0.000000 16 H 2.508207 5.585260 4.773718 3.620466 5.110087 17 H 3.778972 4.982877 4.777804 4.220171 4.757379 18 H 4.996187 3.751277 4.424352 4.676870 4.103036 19 H 5.605875 2.494345 3.944391 4.788793 3.604931 16 17 18 19 16 H 0.000000 17 H 1.804438 0.000000 18 H 3.828717 2.211895 0.000000 19 H 5.168773 3.835069 1.801845 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): 1.3342480 1.1489859 0.9671963 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 352.8371712455 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000610 -0.000035 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301020027354E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000864566 -0.001597457 -0.000531045 2 6 -0.001218015 -0.001098838 -0.001507601 3 6 -0.000478147 -0.000751073 -0.000990325 4 6 -0.000603696 -0.000788852 -0.000940257 5 6 -0.000962806 -0.000835329 -0.000817178 6 6 0.000796928 -0.001225744 -0.000273022 7 1 0.000263131 -0.000240958 0.000015386 8 1 0.000239223 -0.000154122 0.000011707 9 6 0.000683364 0.000666535 0.001927678 10 6 0.001518246 0.001052254 0.001156212 11 1 -0.000103759 -0.000080697 -0.000119742 12 1 -0.000025096 -0.000090341 -0.000036295 13 16 -0.004170206 0.003036885 0.005987951 14 8 -0.001329554 -0.000828713 -0.001664316 15 8 0.003969915 0.002392221 -0.003105094 16 1 0.000152965 0.000134750 0.000147924 17 1 0.000238766 0.000187751 0.000182653 18 1 0.000124212 0.000105786 0.000362780 19 1 0.000039965 0.000115943 0.000192584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987951 RMS 0.001484056 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809841 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 = 4.26346 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432873 2.012599 0.618158 2 6 0 0.708910 1.275371 -0.672600 3 6 0 1.453803 -0.025877 -0.397724 4 6 0 0.805025 -0.825542 0.670548 5 6 0 -0.417045 -0.149197 1.241168 6 6 0 -0.159967 1.279648 1.574243 7 1 0 0.690064 3.058785 0.689710 8 1 0 -0.460770 1.649306 2.547292 9 6 0 1.179715 -2.056924 1.028015 10 6 0 2.494673 -0.415541 -1.134783 11 1 0 1.154072 1.900174 -1.471936 12 1 0 -0.885619 -0.722993 2.059980 13 16 0 -1.567005 -0.096065 -0.258244 14 8 0 -0.576289 0.886792 -1.222396 15 8 0 -1.739933 -1.483241 -0.662520 16 1 0 2.911720 0.174511 -1.938853 17 1 0 3.004570 -1.359423 -0.993116 18 1 0 2.019913 -2.574651 0.587359 19 1 0 0.667139 -2.644548 1.775454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511872 0.000000 3 C 2.495937 1.524359 0.000000 4 C 2.862916 2.495420 1.483773 0.000000 5 C 2.404967 2.638120 2.490231 1.508809 0.000000 6 C 1.342674 2.408997 2.863094 2.485901 1.489506 7 H 1.079709 2.244283 3.358713 3.886075 3.438160 8 H 2.156881 3.446111 3.891651 3.353994 2.223170 9 C 4.157737 3.770668 2.496599 1.335843 2.496898 10 C 3.635889 2.502349 1.333606 2.506438 3.767517 11 H 2.213879 1.107920 2.225633 3.484480 3.745566 12 H 3.361657 3.742054 3.463983 2.190734 1.104199 13 S 3.035466 2.689296 3.024841 2.649777 1.890361 14 O 2.381910 1.450864 2.373673 2.902302 2.677271 15 O 4.310698 3.688749 3.520508 2.947279 2.674645 16 H 4.007687 2.769054 2.130904 3.499606 4.614975 17 H 4.536558 3.509263 2.130191 2.809057 4.261938 18 H 4.854123 4.257804 2.790541 2.131257 3.499865 19 H 4.804501 4.621739 3.492704 2.132747 2.772669 6 7 8 9 10 6 C 0.000000 7 H 2.161082 0.000000 8 H 1.083491 2.600320 0.000000 9 C 3.636733 5.150212 4.328456 0.000000 10 C 4.154468 4.319297 5.153243 3.016778 0.000000 11 H 3.375048 2.496075 4.338760 4.680709 2.696929 12 H 2.184739 4.319984 2.458814 2.666445 4.661267 13 S 2.688931 3.993251 3.484408 3.611634 4.167447 14 O 2.854619 3.158695 3.847768 4.100410 3.336848 15 O 3.890110 5.325731 4.663903 3.422187 4.392597 16 H 4.795668 4.490449 5.802948 4.096516 1.081026 17 H 4.854928 5.263972 5.796164 2.810974 1.082117 18 H 4.536678 5.789177 5.276072 1.080811 2.802307 19 H 4.015459 5.805805 4.506117 1.080140 4.096075 11 12 13 14 15 11 H 0.000000 12 H 4.849306 0.000000 13 S 3.586401 2.496295 0.000000 14 O 2.020733 3.668935 1.696206 0.000000 15 O 4.525253 2.952937 1.455198 2.698997 0.000000 16 H 2.507041 5.587124 4.791308 3.631371 5.100494 17 H 3.778702 4.985981 4.799521 4.233273 4.757619 18 H 5.001444 3.746915 4.441218 4.690103 4.109722 19 H 5.606884 2.486843 3.952479 4.796204 3.617505 16 17 18 19 16 H 0.000000 17 H 1.804437 0.000000 18 H 3.838614 2.223562 0.000000 19 H 5.175066 3.844491 1.801792 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): 1.3384702 1.1464389 0.9686635 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 352.9246774969 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000662 -0.000003 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308125124734E-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=8.70D-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 0.000631295 -0.001165845 -0.000610454 2 6 -0.001019000 -0.001031425 -0.001165741 3 6 -0.000392842 -0.000773353 -0.000804742 4 6 -0.000313997 -0.000693931 -0.000491088 5 6 -0.000386382 -0.000547191 -0.000256657 6 6 0.000955893 -0.000794142 -0.000117743 7 1 0.000160613 -0.000153278 -0.000043546 8 1 0.000213078 -0.000084567 0.000007423 9 6 0.000736889 0.000483146 0.001560134 10 6 0.001230271 0.000808319 0.001133978 11 1 -0.000098110 -0.000094489 -0.000111718 12 1 0.000005415 -0.000047516 0.000000763 13 16 -0.003305218 0.001987055 0.003862402 14 8 -0.001608852 -0.000433633 -0.000730759 15 8 0.002687777 0.002111831 -0.002966878 16 1 0.000126091 0.000102735 0.000139912 17 1 0.000194143 0.000164270 0.000174767 18 1 0.000093010 0.000059083 0.000231970 19 1 0.000089924 0.000102935 0.000187978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862402 RMS 0.001112411 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 = 0.009952045 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 4.56752 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437086 2.005292 0.613637 2 6 0 0.702084 1.268254 -0.680338 3 6 0 1.450224 -0.030952 -0.402362 4 6 0 0.803090 -0.829500 0.667872 5 6 0 -0.418745 -0.152607 1.240004 6 6 0 -0.152797 1.274856 1.573380 7 1 0 0.701954 3.049548 0.685193 8 1 0 -0.443597 1.644400 2.549415 9 6 0 1.185378 -2.054432 1.038599 10 6 0 2.503376 -0.410533 -1.127068 11 1 0 1.145921 1.891907 -1.481522 12 1 0 -0.884795 -0.725794 2.060907 13 16 0 -1.574881 -0.091278 -0.249173 14 8 0 -0.585275 0.885573 -1.224871 15 8 0 -1.728212 -1.473696 -0.678675 16 1 0 2.922263 0.182395 -1.928086 17 1 0 3.021897 -1.348566 -0.978275 18 1 0 2.028745 -2.571764 0.603731 19 1 0 0.675775 -2.637314 1.791767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512554 0.000000 3 C 2.490982 1.524769 0.000000 4 C 2.858836 2.495685 1.483867 0.000000 5 C 2.404435 2.638715 2.491026 1.509437 0.000000 6 C 1.342611 2.410417 2.859785 2.482334 1.489805 7 H 1.079697 2.244479 3.351443 3.880405 3.437670 8 H 2.157100 3.447517 3.886689 3.348823 2.223602 9 C 4.149927 3.772076 2.498196 1.335680 2.496140 10 C 3.624337 2.502508 1.333570 2.507651 3.769396 11 H 2.214722 1.108075 2.225888 3.484750 3.746321 12 H 3.361664 3.742838 3.464507 2.190949 1.104367 13 S 3.031181 2.686783 3.029582 2.653430 1.886283 14 O 2.383088 1.449226 2.379032 2.907148 2.679768 15 O 4.296736 3.663964 3.501473 2.938651 2.672323 16 H 3.994923 2.768602 2.130786 3.500546 4.616422 17 H 4.523693 3.509708 2.130244 2.811109 4.264868 18 H 4.845917 4.260821 2.793319 2.131156 3.499624 19 H 4.795701 4.622278 3.493865 2.132496 2.770593 6 7 8 9 10 6 C 0.000000 7 H 2.160788 0.000000 8 H 1.083407 2.600394 0.000000 9 C 3.627791 5.138989 4.314798 0.000000 10 C 4.145867 4.301346 5.140421 3.021529 0.000000 11 H 3.376365 2.496376 4.340078 4.682538 2.696211 12 H 2.185430 4.320135 2.459901 2.663834 4.662861 13 S 2.685209 3.990214 3.482022 3.623723 4.183874 14 O 2.858109 3.160395 3.852418 4.111221 3.351003 15 O 3.886930 5.312775 4.668332 3.431514 4.386081 16 H 4.786411 4.469851 5.789170 4.101388 1.081046 17 H 4.844788 5.243346 5.780320 2.817593 1.082086 18 H 4.527232 5.776344 5.260627 1.080745 2.809245 19 H 4.004909 5.793582 4.490000 1.080143 4.101009 11 12 13 14 15 11 H 0.000000 12 H 4.850254 0.000000 13 S 3.585313 2.493050 0.000000 14 O 2.018816 3.671859 1.698688 0.000000 15 O 4.498054 2.962434 1.455700 2.677831 0.000000 16 H 2.505443 5.588431 4.808113 3.645791 5.092208 17 H 3.777991 4.988659 4.821072 4.250162 4.761193 18 H 5.005199 3.744286 4.457172 4.704260 4.118864 19 H 5.607968 2.482282 3.963987 4.806358 3.638165 16 17 18 19 16 H 0.000000 17 H 1.804414 0.000000 18 H 3.846279 2.232781 0.000000 19 H 5.180229 3.852051 1.801736 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): 1.3423514 1.1432200 0.9695402 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 352.9741668516 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000715 0.000019 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313606162731E-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 0.000508130 -0.000803365 -0.000584290 2 6 -0.000806572 -0.000845891 -0.000901719 3 6 -0.000303378 -0.000680678 -0.000609341 4 6 -0.000147650 -0.000582644 -0.000217689 5 6 -0.000131308 -0.000360928 -0.000075013 6 6 0.000922438 -0.000506588 -0.000113587 7 1 0.000107749 -0.000098389 -0.000060525 8 1 0.000184013 -0.000052424 -0.000004811 9 6 0.000712824 0.000363448 0.001228045 10 6 0.000907168 0.000590350 0.001063670 11 1 -0.000081356 -0.000090894 -0.000095910 12 1 0.000012784 -0.000020419 0.000013012 13 16 -0.002373893 0.001051871 0.002574130 14 8 -0.001551767 -0.000037159 -0.000200815 15 8 0.001620734 0.001733250 -0.002606523 16 1 0.000094142 0.000069856 0.000120247 17 1 0.000142351 0.000144707 0.000162786 18 1 0.000078333 0.000039658 0.000154691 19 1 0.000105259 0.000086238 0.000153642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606523 RMS 0.000826988 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 = 0.012711414 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 = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87192 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441793 1.998817 0.608328 2 6 0 0.695236 1.260988 -0.688155 3 6 0 1.446282 -0.036338 -0.406647 4 6 0 0.801813 -0.833621 0.666283 5 6 0 -0.419336 -0.155667 1.239488 6 6 0 -0.144405 1.270768 1.572103 7 1 0 0.713032 3.041485 0.678746 8 1 0 -0.425100 1.640593 2.550907 9 6 0 1.192365 -2.051996 1.049439 10 6 0 2.511936 -0.405892 -1.118074 11 1 0 1.137642 1.882376 -1.492065 12 1 0 -0.883337 -0.727222 2.062769 13 16 0 -1.582156 -0.087917 -0.241125 14 8 0 -0.595936 0.886296 -1.225272 15 8 0 -1.719519 -1.463971 -0.696663 16 1 0 2.932712 0.189232 -1.916481 17 1 0 3.039351 -1.337545 -0.960787 18 1 0 2.038206 -2.568722 0.618750 19 1 0 0.687275 -2.630157 1.809222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513107 0.000000 3 C 2.486167 1.525245 0.000000 4 C 2.855814 2.496647 1.483974 0.000000 5 C 2.404518 2.639127 2.490889 1.509764 0.000000 6 C 1.342589 2.411195 2.855567 2.478768 1.490281 7 H 1.079670 2.244750 3.344955 3.876142 3.437800 8 H 2.157183 3.448300 3.880888 3.343479 2.224051 9 C 4.143310 3.773888 2.499507 1.335582 2.495949 10 C 3.612282 2.502742 1.333536 2.508267 3.770022 11 H 2.215720 1.108204 2.225950 3.485381 3.746890 12 H 3.361942 3.743322 3.464457 2.191170 1.104429 13 S 3.028596 2.684379 3.033397 2.657587 1.883868 14 O 2.382577 1.447762 2.385803 2.913725 2.681775 15 O 4.285460 3.640950 3.484902 2.934634 2.674101 16 H 3.981700 2.768347 2.130717 3.501089 4.616852 17 H 4.510071 3.510211 2.130277 2.812094 4.266211 18 H 4.838497 4.263596 2.795493 2.131081 3.499665 19 H 4.788508 4.623632 3.494863 2.132363 2.769889 6 7 8 9 10 6 C 0.000000 7 H 2.160723 0.000000 8 H 1.083336 2.600544 0.000000 9 C 3.619515 5.129397 4.301838 0.000000 10 C 4.135745 4.283576 5.125983 3.024738 0.000000 11 H 3.377400 2.497248 4.341226 4.684177 2.695315 12 H 2.186033 4.320540 2.460651 2.662781 4.663571 13 S 2.683459 3.988384 3.481662 3.636087 4.199016 14 O 2.859547 3.159671 3.854566 4.123820 3.367508 15 O 3.886783 5.301716 4.675527 3.445826 4.382046 16 H 4.775833 4.449441 5.773985 4.104703 1.081054 17 H 4.832715 5.222617 5.762267 2.821844 1.082074 18 H 4.518225 5.764903 5.245897 1.080715 2.814038 19 H 3.995640 5.783266 4.475129 1.080119 4.104364 11 12 13 14 15 11 H 0.000000 12 H 4.850897 0.000000 13 S 3.583881 2.490981 0.000000 14 O 2.017088 3.673861 1.700078 0.000000 15 O 4.471473 2.975982 1.455991 2.658123 0.000000 16 H 2.503825 5.588967 4.823656 3.662653 5.085695 17 H 3.777121 4.990178 4.841261 4.269746 4.767871 18 H 5.007876 3.743225 4.472225 4.719774 4.131741 19 H 5.609303 2.480378 3.977088 4.818737 3.664984 16 17 18 19 16 H 0.000000 17 H 1.804375 0.000000 18 H 3.851473 2.238978 0.000000 19 H 5.183802 3.856949 1.801670 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): 1.3460138 1.1395896 0.9697995 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 352.9914628791 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317755837429E-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 0.000433584 -0.000539279 -0.000480033 2 6 -0.000589617 -0.000622103 -0.000667515 3 6 -0.000197860 -0.000534887 -0.000449364 4 6 -0.000048673 -0.000460842 -0.000078001 5 6 -0.000027071 -0.000244204 -0.000032817 6 6 0.000757573 -0.000325480 -0.000136321 7 1 0.000079376 -0.000066562 -0.000053933 8 1 0.000143240 -0.000035932 -0.000016108 9 6 0.000626849 0.000302865 0.000928129 10 6 0.000611687 0.000407648 0.000911333 11 1 -0.000063318 -0.000076238 -0.000074565 12 1 0.000013078 -0.000006632 0.000013212 13 16 -0.001617876 0.000396368 0.001679115 14 8 -0.001284791 0.000200034 0.000071158 15 8 0.000843385 0.001333851 -0.002068843 16 1 0.000067085 0.000042900 0.000095756 17 1 0.000089486 0.000123334 0.000138292 18 1 0.000065835 0.000033514 0.000108263 19 1 0.000098028 0.000071646 0.000112241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068843 RMS 0.000597195 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 = 0.017042820 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 = 5.17654 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447336 1.992892 0.602742 2 6 0 0.688655 1.253907 -0.695928 3 6 0 1.442231 -0.041722 -0.410687 4 6 0 0.801082 -0.837708 0.665343 5 6 0 -0.419368 -0.158629 1.238977 6 6 0 -0.135488 1.267044 1.570219 7 1 0 0.724643 3.034004 0.671782 8 1 0 -0.406444 1.637248 2.551550 9 6 0 1.200673 -2.049190 1.060651 10 6 0 2.520235 -0.401646 -1.108235 11 1 0 1.129486 1.872306 -1.503134 12 1 0 -0.881584 -0.727874 2.064884 13 16 0 -1.588923 -0.085865 -0.233955 14 8 0 -0.607507 0.888762 -1.223998 15 8 0 -1.713947 -1.454350 -0.715607 16 1 0 2.943127 0.194961 -1.904409 17 1 0 3.056274 -1.326698 -0.941417 18 1 0 2.049021 -2.564825 0.633621 19 1 0 0.700941 -2.622751 1.827374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513564 0.000000 3 C 2.481231 1.525744 0.000000 4 C 2.853306 2.498109 1.484084 0.000000 5 C 2.405206 2.639475 2.490102 1.509868 0.000000 6 C 1.342591 2.411391 2.850623 2.475065 1.490924 7 H 1.079621 2.245145 3.338677 3.872472 3.438514 8 H 2.157145 3.448522 3.874453 3.337859 2.224453 9 C 4.137103 3.776000 2.500622 1.335526 2.496107 10 C 3.599745 2.503106 1.333496 2.508230 3.769579 11 H 2.216886 1.108301 2.225928 3.486304 3.747375 12 H 3.362507 3.743686 3.464011 2.191379 1.104448 13 S 3.027811 2.682493 3.036623 2.661979 1.882201 14 O 2.380919 1.446452 2.393470 2.921375 2.683034 15 O 4.276992 3.620433 3.471304 2.934730 2.678661 16 H 3.968292 2.768473 2.130708 3.501198 4.616522 17 H 4.495627 3.510756 2.130252 2.811882 4.265981 18 H 4.831059 4.266264 2.797288 2.131030 3.499882 19 H 4.782071 4.625546 3.495731 2.132305 2.770054 6 7 8 9 10 6 C 0.000000 7 H 2.160824 0.000000 8 H 1.083272 2.600733 0.000000 9 C 3.611425 5.120223 4.288989 0.000000 10 C 4.124501 4.265713 5.110437 3.026501 0.000000 11 H 3.378165 2.498740 4.342211 4.685743 2.694621 12 H 2.186562 4.321160 2.460977 2.662734 4.663420 13 S 2.682887 3.988299 3.482300 3.648630 4.212988 14 O 2.858942 3.157637 3.854274 4.137716 3.385457 15 O 3.888768 5.293098 4.684214 3.464669 4.380712 16 H 4.764481 4.429289 5.758072 4.106572 1.081050 17 H 4.819041 5.201408 5.742492 2.823743 1.082076 18 H 4.509159 5.753462 5.231173 1.080707 2.816993 19 H 3.987010 5.773633 4.460754 1.080079 4.106208 11 12 13 14 15 11 H 0.000000 12 H 4.851401 0.000000 13 S 3.582597 2.489411 0.000000 14 O 2.015545 3.674966 1.700959 0.000000 15 O 4.446566 2.991943 1.456150 2.640614 0.000000 16 H 2.502759 5.588857 4.838260 3.681212 5.081517 17 H 3.776462 4.990307 4.859839 4.290851 4.777268 18 H 5.009930 3.743173 4.486933 4.736576 4.148915 19 H 5.610835 2.480192 3.991033 4.832559 3.696430 16 17 18 19 16 H 0.000000 17 H 1.804328 0.000000 18 H 3.854535 2.242379 0.000000 19 H 5.185856 3.859216 1.801588 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): 1.3496503 1.1355715 0.9694658 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 352.9821057255 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000807 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320725020756E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=6.68D-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=3.59D-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 0.000347828 -0.000351814 -0.000333103 2 6 -0.000384410 -0.000408964 -0.000441651 3 6 -0.000080117 -0.000383551 -0.000324749 4 6 0.000011890 -0.000344855 -0.000015044 5 6 0.000001648 -0.000163849 -0.000037949 6 6 0.000527142 -0.000212329 -0.000127235 7 1 0.000058221 -0.000047113 -0.000037645 8 1 0.000097125 -0.000026727 -0.000020974 9 6 0.000494509 0.000275927 0.000652137 10 6 0.000357395 0.000261409 0.000682462 11 1 -0.000046084 -0.000056261 -0.000049250 12 1 0.000009757 -0.000001879 0.000007105 13 16 -0.001039687 0.000031135 0.000977642 14 8 -0.000902482 0.000261781 0.000172325 15 8 0.000331558 0.000951671 -0.001421820 16 1 0.000043288 0.000023699 0.000068929 17 1 0.000042162 0.000099792 0.000101130 18 1 0.000051056 0.000031798 0.000075578 19 1 0.000079200 0.000060132 0.000072112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421820 RMS 0.000399252 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 = 0.024200437 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 = 5.48132 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453791 1.987046 0.597443 2 6 0 0.682576 1.247096 -0.703408 3 6 0 1.438357 -0.047036 -0.414688 4 6 0 0.800891 -0.841645 0.664694 5 6 0 -0.419305 -0.161822 1.237958 6 6 0 -0.126623 1.263172 1.567872 7 1 0 0.737476 3.026435 0.665478 8 1 0 -0.388533 1.633579 2.551512 9 6 0 1.210720 -2.045430 1.072737 10 6 0 2.528255 -0.397750 -1.098235 11 1 0 1.121624 1.862277 -1.514127 12 1 0 -0.879959 -0.728594 2.066444 13 16 0 -1.595456 -0.084690 -0.227785 14 8 0 -0.619246 0.892482 -1.221497 15 8 0 -1.711682 -1.444888 -0.734660 16 1 0 2.953472 0.199883 -1.892380 17 1 0 3.072360 -1.316235 -0.921471 18 1 0 2.062195 -2.559229 0.649728 19 1 0 0.716924 -2.614389 1.846638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513962 0.000000 3 C 2.476140 1.526219 0.000000 4 C 2.850700 2.499708 1.484194 0.000000 5 C 2.406281 2.639715 2.489041 1.509858 0.000000 6 C 1.342612 2.411177 2.845409 2.471087 1.491682 7 H 1.079554 2.245643 3.332299 3.868600 3.439602 8 H 2.157043 3.448355 3.867859 3.331898 2.224822 9 C 4.130340 3.778142 2.501565 1.335499 2.496450 10 C 3.586917 2.503585 1.333459 2.507738 3.768497 11 H 2.218174 1.108366 2.225885 3.487309 3.747721 12 H 3.363266 3.743921 3.463398 2.191561 1.104455 13 S 3.028614 2.681286 3.039798 2.666829 1.880873 14 O 2.378659 1.445305 2.401534 2.929454 2.683366 15 O 4.271059 3.602807 3.461086 2.938557 2.684719 16 H 3.954942 2.768985 2.130755 3.501002 4.615785 17 H 4.480587 3.511308 2.130178 2.810823 4.264684 18 H 4.822686 4.268774 2.798797 2.131010 3.500202 19 H 4.775241 4.627632 3.496478 2.132291 2.770667 6 7 8 9 10 6 C 0.000000 7 H 2.161036 0.000000 8 H 1.083210 2.600975 0.000000 9 C 3.602845 5.110150 4.275452 0.000000 10 C 4.112805 4.247660 5.094566 3.027188 0.000000 11 H 3.378722 2.500702 4.343075 4.687214 2.694308 12 H 2.187058 4.321927 2.461026 2.663165 4.662679 13 S 2.683018 3.989936 3.483332 3.662032 4.226190 14 O 2.856688 3.155174 3.852018 4.152543 3.403917 15 O 3.891999 5.286917 4.693251 3.488232 4.382436 16 H 4.752990 4.409384 5.742182 4.107375 1.081037 17 H 4.804546 5.179659 5.721957 2.823880 1.082086 18 H 4.499407 5.740624 5.215600 1.080710 2.818613 19 H 3.978035 5.763199 4.445685 1.080033 4.106908 11 12 13 14 15 11 H 0.000000 12 H 4.851746 0.000000 13 S 3.581602 2.487978 0.000000 14 O 2.014140 3.675107 1.701562 0.000000 15 O 4.424085 3.008492 1.456218 2.625591 0.000000 16 H 2.502457 5.588341 4.852278 3.700552 5.080280 17 H 3.776181 4.989367 4.877131 4.312354 4.789416 18 H 5.011651 3.743605 4.502419 4.754567 4.171382 19 H 5.612402 2.480841 4.006209 4.847365 3.732152 16 17 18 19 16 H 0.000000 17 H 1.804276 0.000000 18 H 3.856084 2.243688 0.000000 19 H 5.186765 3.859497 1.801497 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): 1.3534816 1.1309757 0.9685824 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 352.9488122103 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000853 0.000050 0.000539 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322591184143E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000219309 -0.000207070 -0.000174711 2 6 -0.000200966 -0.000217279 -0.000224511 3 6 0.000031800 -0.000242054 -0.000215037 4 6 0.000053453 -0.000254630 0.000019375 5 6 -0.000000835 -0.000103810 -0.000046705 6 6 0.000278784 -0.000136584 -0.000079831 7 1 0.000034660 -0.000033170 -0.000019611 8 1 0.000052036 -0.000021087 -0.000019666 9 6 0.000323771 0.000257937 0.000387412 10 6 0.000130757 0.000142767 0.000404818 11 1 -0.000028699 -0.000033842 -0.000022421 12 1 0.000004456 -0.000002426 -0.000000473 13 16 -0.000565431 -0.000105688 0.000408662 14 8 -0.000469494 0.000194066 0.000147669 15 8 0.000028222 0.000596287 -0.000742682 16 1 0.000019749 0.000010594 0.000040552 17 1 0.000002213 0.000074289 0.000055769 18 1 0.000031655 0.000031141 0.000048219 19 1 0.000054559 0.000050560 0.000033171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742682 RMS 0.000221164 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 = 0.039978187 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 = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 5.78601 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460431 1.980586 0.593654 2 6 0 0.677595 1.240807 -0.709710 3 6 0 1.435139 -0.052251 -0.418725 4 6 0 0.801786 -0.845307 0.664362 5 6 0 -0.419661 -0.166177 1.235714 6 6 0 -0.118970 1.257974 1.565669 7 1 0 0.750670 3.018079 0.661855 8 1 0 -0.373229 1.627762 2.551468 9 6 0 1.224617 -2.039378 1.087464 10 6 0 2.535145 -0.394682 -1.090077 11 1 0 1.115019 1.853528 -1.523219 12 1 0 -0.879373 -0.731343 2.065839 13 16 0 -1.601810 -0.083486 -0.223406 14 8 0 -0.629491 0.896628 -1.218777 15 8 0 -1.714633 -1.435370 -0.752658 16 1 0 2.962235 0.203837 -1.882528 17 1 0 3.086181 -1.307293 -0.904602 18 1 0 2.081062 -2.549670 0.670238 19 1 0 0.737519 -2.603588 1.868994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514329 0.000000 3 C 2.471315 1.526613 0.000000 4 C 2.847314 2.501074 1.484302 0.000000 5 C 2.407363 2.639745 2.488058 1.509833 0.000000 6 C 1.342642 2.410842 2.840733 2.466564 1.492478 7 H 1.079481 2.246157 3.326120 3.863725 3.440708 8 H 2.156967 3.448078 3.861953 3.325342 2.225215 9 C 4.121643 3.780038 2.502319 1.335518 2.496900 10 C 3.575093 2.503997 1.333411 2.507120 3.767280 11 H 2.219410 1.108406 2.225843 3.488171 3.747821 12 H 3.364070 3.743955 3.462830 2.191671 1.104471 13 S 3.029987 2.680659 3.043384 2.673159 1.879720 14 O 2.376510 1.444327 2.408973 2.937533 2.682929 15 O 4.267577 3.589780 3.456240 2.947623 2.690989 16 H 3.943012 2.769547 2.130803 3.500698 4.614929 17 H 4.466485 3.511708 2.130058 2.809544 4.263101 18 H 4.812020 4.271030 2.800029 2.131064 3.500631 19 H 4.766332 4.629545 3.497092 2.132328 2.771477 6 7 8 9 10 6 C 0.000000 7 H 2.161278 0.000000 8 H 1.083139 2.601300 0.000000 9 C 3.592553 5.097415 4.259617 0.000000 10 C 4.102266 4.230905 5.080331 3.027242 0.000000 11 H 3.379148 2.502693 4.343837 4.688539 2.694220 12 H 2.187639 4.322774 2.461178 2.663634 4.661768 13 S 2.683117 3.992187 3.483922 3.678666 4.238203 14 O 2.853829 3.153121 3.849022 4.168525 3.420375 15 O 3.895494 5.283159 4.700999 3.519953 4.388336 16 H 4.742899 4.391454 5.728281 4.107576 1.081022 17 H 4.791224 5.159190 5.703199 2.823065 1.082082 18 H 4.487771 5.724495 5.197452 1.080728 2.819375 19 H 3.967019 5.749826 4.427624 1.079993 4.106924 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 S 3.580880 2.486419 0.000000 14 O 2.012873 3.674430 1.701997 0.000000 15 O 4.406534 3.022786 1.456168 2.614004 0.000000 16 H 2.502558 5.587675 4.864746 3.717664 5.082981 17 H 3.776104 4.988071 4.892749 4.331535 4.804925 18 H 5.013247 3.744087 4.521527 4.774143 4.203997 19 H 5.613867 2.481610 4.025110 4.863595 3.775029 16 17 18 19 16 H 0.000000 17 H 1.804221 0.000000 18 H 3.856797 2.243632 0.000000 19 H 5.186994 3.858682 1.801396 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): 1.3576413 1.1251549 0.9672171 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 352.8823384601 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000900 0.000047 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430543991E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 0.000051624 -0.000073149 -0.000034706 2 6 -0.000048997 -0.000050604 -0.000033167 3 6 0.000091632 -0.000109371 -0.000090458 4 6 0.000095455 -0.000227521 0.000067140 5 6 -0.000001044 -0.000053404 -0.000031140 6 6 0.000049172 -0.000064838 -0.000012735 7 1 0.000006586 -0.000019056 -0.000004810 8 1 0.000012065 -0.000014234 -0.000013278 9 6 0.000103026 0.000251703 0.000108003 10 6 -0.000052025 0.000031759 0.000110432 11 1 -0.000009872 -0.000010477 0.000000127 12 1 -0.000000424 -0.000004381 -0.000004243 13 16 -0.000145278 -0.000099557 0.000004773 14 8 -0.000065537 0.000058738 0.000045609 15 8 -0.000087048 0.000265573 -0.000146518 16 1 -0.000001689 0.000000267 0.000010892 17 1 -0.000023633 0.000040426 0.000010133 18 1 -0.000000046 0.000034352 0.000021574 19 1 0.000026035 0.000043772 -0.000007629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265573 RMS 0.000080537 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 = 0.104062232 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 = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08710 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446750 2.054303 0.590636 2 6 0 0.975960 1.398925 -0.506324 3 6 0 1.468760 0.003132 -0.372135 4 6 0 0.824216 -0.802196 0.699027 5 6 0 -0.209492 -0.097105 1.488578 6 6 0 -0.169939 1.276758 1.604920 7 1 0 0.364688 3.135996 0.613511 8 1 0 -0.710454 1.784699 2.404399 9 6 0 1.163220 -2.070856 0.973629 10 6 0 2.452357 -0.450131 -1.161987 11 1 0 1.260514 1.942680 -1.408591 12 1 0 -0.767585 -0.702311 2.203863 13 16 0 -1.575694 -0.125793 -0.427576 14 8 0 -0.765712 0.806056 -1.205614 15 8 0 -1.838508 -1.513376 -0.615109 16 1 0 2.911095 0.141590 -1.941192 17 1 0 2.866799 -1.446021 -1.086662 18 1 0 1.924005 -2.616974 0.436155 19 1 0 0.694576 -2.655004 1.751948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.485706 1.486302 0.000000 4 C 2.883369 2.514126 1.487071 0.000000 5 C 2.421882 2.760985 2.507754 1.479559 0.000000 6 C 1.419032 2.405278 2.866392 2.476093 1.379348 7 H 1.085043 2.155250 3.464868 3.965834 3.398289 8 H 2.168304 3.386019 3.953744 3.457677 2.151948 9 C 4.204397 3.776865 2.491157 1.341577 2.458699 10 C 3.656000 2.455330 1.340438 2.497631 3.773003 11 H 2.161384 1.091204 2.208949 3.488088 3.836044 12 H 3.417021 3.847110 3.483483 2.192792 1.090585 13 S 3.143223 2.973534 3.047687 2.736114 2.353503 14 O 2.500939 1.968228 2.516394 2.956687 2.895470 15 O 4.405060 4.051489 3.646485 3.053330 3.014135 16 H 4.017663 2.717440 2.135752 3.495218 4.643097 17 H 4.574082 3.464935 2.136611 2.788429 4.232611 18 H 4.901732 4.232553 2.779486 2.138237 3.465421 19 H 4.856710 4.649012 3.489524 2.135028 2.725720 6 7 8 9 10 6 C 0.000000 7 H 2.173818 0.000000 8 H 1.090563 2.487813 0.000000 9 C 3.658192 5.280024 4.519189 0.000000 10 C 4.185015 4.513431 5.264688 2.974807 0.000000 11 H 3.401602 2.513047 4.295180 4.668288 2.684557 12 H 2.152355 4.306259 2.495737 2.667283 4.664821 13 S 2.841538 3.935507 3.524018 3.639821 4.107279 14 O 2.911289 3.164750 3.740720 4.092249 3.454833 15 O 3.936686 5.289635 4.611641 3.441692 4.454333 16 H 4.832834 4.687980 5.890635 4.055387 1.080618 17 H 4.886708 5.490539 5.951621 2.745432 1.081310 18 H 4.572939 5.963187 5.494460 1.079776 2.743797 19 H 4.028369 5.911053 4.702208 1.080109 4.054907 11 12 13 14 15 11 H 0.000000 12 H 4.915180 0.000000 13 S 3.644866 2.812452 0.000000 14 O 2.332104 3.728231 1.459368 0.000000 15 O 4.709339 3.122707 1.424649 2.622852 0.000000 16 H 2.500401 5.605919 4.742762 3.808083 5.201551 17 H 3.763918 4.958770 4.681147 4.275644 4.729356 18 H 4.963241 3.746382 4.381770 4.652646 4.059506 19 H 5.607851 2.480957 4.037494 4.781062 3.650040 16 17 18 19 16 H 0.000000 17 H 1.803522 0.000000 18 H 3.773036 2.139851 0.000000 19 H 5.135482 3.773314 1.801181 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): 1.2931654 1.0958233 0.9333466 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 349.2212289976 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= -0.010001 0.000691 -0.005709 Rot= 1.000000 -0.000136 -0.000190 -0.000393 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917691101233E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-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=9.72D-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=9.04D-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 0.000347665 0.000394105 0.000033578 2 6 0.004096106 0.001284826 0.001780368 3 6 0.000423049 0.000420858 0.000263627 4 6 0.000187078 0.000199069 0.000165923 5 6 0.002212112 -0.000038053 0.002512273 6 6 -0.000120908 0.000059259 0.000394837 7 1 -0.000175084 -0.000068720 -0.000054514 8 1 -0.000106374 0.000003672 -0.000158278 9 6 -0.000131697 0.000054932 -0.000195476 10 6 -0.000224092 -0.000201251 -0.000057163 11 1 0.000372664 0.000109512 0.000153031 12 1 0.000142032 -0.000001045 0.000144651 13 16 -0.002279840 -0.001005238 -0.002720984 14 8 -0.004018169 -0.000932836 -0.002278645 15 8 -0.000601367 -0.000219623 0.000128842 16 1 0.000031741 -0.000006387 0.000037968 17 1 -0.000115202 -0.000046860 -0.000090596 18 1 -0.000055097 -0.000015159 -0.000063978 19 1 0.000015382 0.000008939 0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096106 RMS 0.001112190 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 = 0.000007129 at pt 17 Maximum DWI gradient std dev = 0.041218103 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449951 2.055753 0.588480 2 6 0 0.999537 1.407968 -0.493730 3 6 0 1.471057 0.005401 -0.370159 4 6 0 0.825721 -0.800875 0.700022 5 6 0 -0.196219 -0.094874 1.503631 6 6 0 -0.170944 1.274473 1.607547 7 1 0 0.351822 3.136509 0.610122 8 1 0 -0.720821 1.787543 2.397146 9 6 0 1.162551 -2.070798 0.972327 10 6 0 2.451298 -0.451593 -1.162620 11 1 0 1.282362 1.948541 -1.398014 12 1 0 -0.758568 -0.702699 2.213440 13 16 0 -1.580336 -0.127324 -0.434175 14 8 0 -0.784437 0.800762 -1.214869 15 8 0 -1.841295 -1.514669 -0.614557 16 1 0 2.913258 0.140890 -1.939340 17 1 0 2.859073 -1.450394 -1.092857 18 1 0 1.920165 -2.618241 0.431423 19 1 0 0.695418 -2.654705 1.751832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375808 0.000000 3 C 2.483060 1.484855 0.000000 4 C 2.883395 2.516792 1.487221 0.000000 5 C 2.424920 2.770888 2.510170 1.479387 0.000000 6 C 1.426327 2.408986 2.866710 2.474674 1.373516 7 H 1.085417 2.150786 3.466623 3.966819 3.397137 8 H 2.171156 3.385391 3.954533 3.460047 2.148737 9 C 4.205183 3.778586 2.491595 1.341756 2.456179 10 C 3.654931 2.452139 1.340787 2.496784 3.774319 11 H 2.156515 1.090843 2.206328 3.488490 3.844644 12 H 3.421999 3.856763 3.485343 2.193182 1.090650 13 S 3.151780 3.002735 3.054949 2.743936 2.381581 14 O 2.520076 2.017747 2.536412 2.970633 2.922055 15 O 4.409651 4.077590 3.652673 3.057875 3.034603 16 H 4.015526 2.712490 2.135563 3.494418 4.645264 17 H 4.574257 3.462233 2.137340 2.787617 4.232493 18 H 4.902287 4.232472 2.779879 2.138404 3.463538 19 H 4.858196 4.651919 3.490076 2.135409 2.722014 6 7 8 9 10 6 C 0.000000 7 H 2.176079 0.000000 8 H 1.090446 2.482685 0.000000 9 C 3.656850 5.282473 4.523715 0.000000 10 C 4.186798 4.519390 5.267636 2.973330 0.000000 11 H 3.405857 2.511928 4.294403 4.667758 2.680012 12 H 2.149795 4.306172 2.497295 2.665100 4.665198 13 S 2.849570 3.934006 3.524466 3.644005 4.109726 14 O 2.926911 3.174491 3.744921 4.101274 3.470029 15 O 3.937910 5.286120 4.607648 3.442466 4.456103 16 H 4.835051 4.694086 5.892631 4.053929 1.080619 17 H 4.888567 5.497829 5.956508 2.743734 1.081088 18 H 4.572661 5.967309 5.499982 1.079931 2.741794 19 H 4.026145 5.912675 4.706988 1.080180 4.053498 11 12 13 14 15 11 H 0.000000 12 H 4.923116 0.000000 13 S 3.665139 2.831294 0.000000 14 O 2.371202 3.743577 1.450615 0.000000 15 O 4.729151 3.135149 1.423153 2.615061 0.000000 16 H 2.494084 5.607097 4.746561 3.825341 5.205929 17 H 3.759241 4.957618 4.678966 4.284595 4.725078 18 H 4.960759 3.744396 4.382628 4.659906 4.057157 19 H 5.608557 2.477395 4.042937 4.788689 3.651629 16 17 18 19 16 H 0.000000 17 H 1.803234 0.000000 18 H 3.770882 2.137485 0.000000 19 H 5.134093 3.771475 1.801337 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): 1.2901029 1.0893651 0.9296921 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 348.8254086024 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= -0.000011 0.000031 -0.000004 Rot= 1.000000 -0.000009 0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827857549001E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=9.30D-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=5.47D-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 0.000613593 0.000481855 -0.000073756 2 6 0.006249735 0.002115979 0.003074782 3 6 0.000790547 0.000662496 0.000567847 4 6 0.000457239 0.000384608 0.000372796 5 6 0.003547294 0.000276411 0.003935679 6 6 -0.000167716 -0.000110621 0.000586474 7 1 -0.000264338 -0.000050154 -0.000076577 8 1 -0.000193885 0.000033252 -0.000194222 9 6 -0.000189556 0.000031807 -0.000381332 10 6 -0.000337175 -0.000403578 -0.000157607 11 1 0.000584733 0.000175453 0.000251382 12 1 0.000244634 -0.000004439 0.000249798 13 16 -0.003615861 -0.001431864 -0.004566964 14 8 -0.006455186 -0.001532927 -0.003599895 15 8 -0.001039598 -0.000500626 0.000230759 16 1 0.000051661 -0.000020813 0.000049413 17 1 -0.000196822 -0.000087414 -0.000151622 18 1 -0.000101311 -0.000028871 -0.000113512 19 1 0.000022012 0.000009447 -0.000003445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455186 RMS 0.001775377 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025552016 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.61001 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452796 2.057307 0.587143 2 6 0 1.022533 1.416428 -0.481331 3 6 0 1.474121 0.007852 -0.367643 4 6 0 0.827853 -0.799292 0.701569 5 6 0 -0.182774 -0.092758 1.518414 6 6 0 -0.171807 1.272946 1.610055 7 1 0 0.340246 3.137053 0.607091 8 1 0 -0.730480 1.790159 2.390582 9 6 0 1.161867 -2.070812 0.970764 10 6 0 2.450141 -0.453297 -1.163410 11 1 0 1.307193 1.955395 -1.385741 12 1 0 -0.747447 -0.702697 2.224648 13 16 0 -1.585411 -0.129150 -0.440852 14 8 0 -0.802837 0.796286 -1.224930 15 8 0 -1.844381 -1.516395 -0.613873 16 1 0 2.915566 0.139803 -1.937590 17 1 0 2.850322 -1.455368 -1.099802 18 1 0 1.915619 -2.619835 0.425834 19 1 0 0.696264 -2.654514 1.751425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370023 0.000000 3 C 2.480925 1.483558 0.000000 4 C 2.883387 2.519240 1.487400 0.000000 5 C 2.427756 2.780178 2.512496 1.479119 0.000000 6 C 1.432376 2.412660 2.867199 2.473629 1.368820 7 H 1.085779 2.147260 3.468094 3.967555 3.396430 8 H 2.173455 3.385353 3.955337 3.462142 2.146167 9 C 4.206105 3.780058 2.491923 1.341937 2.453707 10 C 3.654717 2.449320 1.341088 2.495932 3.775502 11 H 2.152359 1.090630 2.203931 3.489259 3.853447 12 H 3.426315 3.865985 3.487150 2.193324 1.090709 13 S 3.160958 3.031803 3.063473 2.752828 2.409863 14 O 2.539763 2.066276 2.557559 2.986038 2.949715 15 O 4.414839 4.103439 3.660111 3.063570 3.055213 16 H 4.014516 2.708142 2.135394 3.493652 4.647339 17 H 4.575238 3.459846 2.137990 2.786710 4.232191 18 H 4.903216 4.232253 2.780155 2.138607 3.461662 19 H 4.859639 4.654484 3.490516 2.135734 2.718381 6 7 8 9 10 6 C 0.000000 7 H 2.177849 0.000000 8 H 1.090343 2.478189 0.000000 9 C 3.656241 5.284806 4.528130 0.000000 10 C 4.188870 4.525146 5.270703 2.971650 0.000000 11 H 3.409981 2.510514 4.294186 4.667395 2.675362 12 H 2.147616 4.306187 2.498430 2.662601 4.665373 13 S 2.858386 3.933755 3.525858 3.648321 4.112523 14 O 2.943220 3.184671 3.750327 4.111130 3.485270 15 O 3.940023 5.283742 4.604435 3.443252 4.458148 16 H 4.837527 4.700125 5.894947 4.052259 1.080622 17 H 4.890837 5.504934 5.961407 2.741695 1.080897 18 H 4.573125 5.971299 5.505463 1.080053 2.739580 19 H 4.024733 5.914262 4.711606 1.080244 4.051876 11 12 13 14 15 11 H 0.000000 12 H 4.931724 0.000000 13 S 3.688537 2.852373 0.000000 14 O 2.412803 3.761596 1.443480 0.000000 15 O 4.752002 3.150011 1.421777 2.608964 0.000000 16 H 2.487524 5.608181 4.750932 3.842574 5.210788 17 H 3.754506 4.956049 4.676409 4.293155 4.720179 18 H 4.958297 3.742067 4.383134 4.667430 4.054154 19 H 5.609483 2.473425 4.048405 4.797293 3.653058 16 17 18 19 16 H 0.000000 17 H 1.802975 0.000000 18 H 3.768457 2.134764 0.000000 19 H 5.132479 3.769272 1.801449 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): 1.2867664 1.0826090 0.9257523 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 348.4035992651 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000047 0.000031 0.000023 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707755394086E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=5.20D-07 Max=4.67D-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 0.000673965 0.000560920 0.000026008 2 6 0.007169846 0.002406304 0.003707806 3 6 0.001189644 0.000826728 0.000880448 4 6 0.000787934 0.000548409 0.000632703 5 6 0.004267842 0.000442901 0.004576895 6 6 -0.000178937 -0.000042842 0.000679056 7 1 -0.000276645 -0.000037288 -0.000078641 8 1 -0.000219913 0.000042563 -0.000192921 9 6 -0.000224455 -0.000003417 -0.000552119 10 6 -0.000419696 -0.000578253 -0.000255859 11 1 0.000750965 0.000220790 0.000349271 12 1 0.000344242 0.000004918 0.000337143 13 16 -0.004607491 -0.001853041 -0.005562493 14 8 -0.007568664 -0.001529999 -0.004558277 15 8 -0.001373878 -0.000812451 0.000334449 16 1 0.000063686 -0.000037991 0.000051012 17 1 -0.000261797 -0.000121009 -0.000199625 18 1 -0.000141257 -0.000043229 -0.000159174 19 1 0.000024609 0.000005987 -0.000015681 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568664 RMS 0.002122063 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 = 0.000003916 at pt 67 Maximum DWI gradient std dev = 0.014404189 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.91504 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455273 2.058963 0.586574 2 6 0 1.044709 1.424255 -0.469077 3 6 0 1.478064 0.010475 -0.364487 4 6 0 0.830768 -0.797416 0.703771 5 6 0 -0.169196 -0.090642 1.532801 6 6 0 -0.172546 1.272146 1.612454 7 1 0 0.330196 3.137687 0.604505 8 1 0 -0.739294 1.792526 2.384874 9 6 0 1.161162 -2.070931 0.968883 10 6 0 2.448867 -0.455286 -1.164396 11 1 0 1.334789 1.963101 -1.371700 12 1 0 -0.734143 -0.702231 2.237455 13 16 0 -1.590905 -0.131253 -0.447652 14 8 0 -0.820858 0.792658 -1.235730 15 8 0 -1.847796 -1.518584 -0.613021 16 1 0 2.917884 0.138199 -1.936111 17 1 0 2.840499 -1.460972 -1.107504 18 1 0 1.910313 -2.621778 0.419275 19 1 0 0.697021 -2.654535 1.750562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365535 0.000000 3 C 2.479298 1.482400 0.000000 4 C 2.883336 2.521342 1.487567 0.000000 5 C 2.430249 2.788547 2.514636 1.478766 0.000000 6 C 1.437243 2.416116 2.867860 2.472939 1.365118 7 H 1.086099 2.144518 3.469294 3.968054 3.396062 8 H 2.175284 3.385753 3.956181 3.463957 2.144146 9 C 4.207192 3.781219 2.492098 1.342120 2.451408 10 C 3.655373 2.446998 1.341360 2.495064 3.776518 11 H 2.148855 1.090518 2.201761 3.490282 3.862119 12 H 3.429914 3.874477 3.488826 2.193215 1.090753 13 S 3.170728 3.060478 3.073365 2.762978 2.438257 14 O 2.559849 2.113530 2.579906 3.002976 2.978195 15 O 4.420633 4.128875 3.668942 3.070624 3.075917 16 H 4.014689 2.704610 2.135275 3.492908 4.649278 17 H 4.577023 3.457887 2.138565 2.785686 4.231700 18 H 4.904535 4.231882 2.780266 2.138844 3.459906 19 H 4.861108 4.656631 3.490808 2.136013 2.715014 6 7 8 9 10 6 C 0.000000 7 H 2.179209 0.000000 8 H 1.090244 2.474466 0.000000 9 C 3.656382 5.287058 4.532446 0.000000 10 C 4.191267 4.530698 5.273930 2.969742 0.000000 11 H 3.413891 2.508834 4.294504 4.667107 2.670718 12 H 2.145736 4.306311 2.499114 2.659849 4.665310 13 S 2.867979 3.934925 3.528366 3.652779 4.115638 14 O 2.960129 3.195395 3.757015 4.121755 3.500507 15 O 3.943016 5.282696 4.602130 3.444029 4.460485 16 H 4.840342 4.706144 5.897683 4.050348 1.080623 17 H 4.893521 5.511829 5.966311 2.739271 1.080748 18 H 4.574344 5.975158 5.510905 1.080152 2.737104 19 H 4.024183 5.915897 4.716111 1.080298 4.050017 11 12 13 14 15 11 H 0.000000 12 H 4.940696 0.000000 13 S 3.714818 2.875735 0.000000 14 O 2.456672 3.782224 1.437933 0.000000 15 O 4.777716 3.167312 1.420573 2.604651 0.000000 16 H 2.480930 5.609125 4.755765 3.859669 5.216053 17 H 3.749831 4.954039 4.673425 4.301258 4.714652 18 H 4.955798 3.739463 4.383241 4.675116 4.050439 19 H 5.610511 2.469167 4.053850 4.806770 3.654177 16 17 18 19 16 H 0.000000 17 H 1.802755 0.000000 18 H 3.765703 2.131612 0.000000 19 H 5.130610 3.766648 1.801521 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): 1.2831795 1.0755933 0.9215354 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 347.9578971073 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000105 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573613546220E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.000653266 0.000593379 0.000161058 2 6 0.007279715 0.002403826 0.003956493 3 6 0.001541504 0.000915692 0.001148228 4 6 0.001109344 0.000672331 0.000885690 5 6 0.004551654 0.000573394 0.004709557 6 6 -0.000165111 0.000072708 0.000700285 7 1 -0.000251405 -0.000023736 -0.000070172 8 1 -0.000215841 0.000043676 -0.000171754 9 6 -0.000242302 -0.000041807 -0.000693329 10 6 -0.000479762 -0.000709416 -0.000339910 11 1 0.000847737 0.000243440 0.000425693 12 1 0.000418611 0.000018727 0.000395147 13 16 -0.005165073 -0.002124650 -0.006061590 14 8 -0.007893590 -0.001329887 -0.005062408 15 8 -0.001598204 -0.001057249 0.000428754 16 1 0.000064526 -0.000056387 0.000042611 17 1 -0.000305997 -0.000139808 -0.000228921 18 1 -0.000170685 -0.000052785 -0.000193561 19 1 0.000021612 -0.000001447 -0.000031868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893590 RMS 0.002257736 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009818951 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.22009 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457462 2.060689 0.586638 2 6 0 1.065956 1.431485 -0.456914 3 6 0 1.482853 0.013239 -0.360701 4 6 0 0.834484 -0.795263 0.706632 5 6 0 -0.155563 -0.088426 1.546722 6 6 0 -0.173168 1.271940 1.614753 7 1 0 0.321631 3.138432 0.602366 8 1 0 -0.747295 1.794671 2.379974 9 6 0 1.160431 -2.071156 0.966691 10 6 0 2.447460 -0.457527 -1.165578 11 1 0 1.364428 1.971399 -1.356109 12 1 0 -0.718989 -0.701289 2.251540 13 16 0 -1.596718 -0.133577 -0.454622 14 8 0 -0.838534 0.789721 -1.247036 15 8 0 -1.851519 -1.521156 -0.611990 16 1 0 2.920007 0.136033 -1.935075 17 1 0 2.829774 -1.467046 -1.115780 18 1 0 1.904354 -2.623981 0.411838 19 1 0 0.697573 -2.654850 1.749125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362044 0.000000 3 C 2.478090 1.481379 0.000000 4 C 2.883228 2.523058 1.487702 0.000000 5 C 2.432336 2.795853 2.516547 1.478365 0.000000 6 C 1.441125 2.419233 2.868651 2.472524 1.362180 7 H 1.086382 2.142373 3.470269 3.968355 3.395899 8 H 2.176755 3.386402 3.957065 3.465524 2.142547 9 C 4.208415 3.782073 2.492113 1.342303 2.449387 10 C 3.656742 2.445225 1.341608 2.494179 3.777372 11 H 2.145886 1.090479 2.199831 3.491441 3.870360 12 H 3.432851 3.882072 3.490339 2.192909 1.090788 13 S 3.180987 3.088569 3.084499 2.774361 2.466646 14 O 2.580179 2.159453 2.603336 3.021255 3.007104 15 O 4.426931 4.153769 3.679070 3.079009 3.096614 16 H 4.015901 2.701974 2.135215 3.492182 4.651068 17 H 4.579411 3.456391 2.139061 2.784539 4.231046 18 H 4.906138 4.231365 2.780182 2.139097 3.458362 19 H 4.862648 4.658374 3.490950 2.136259 2.712074 6 7 8 9 10 6 C 0.000000 7 H 2.180263 0.000000 8 H 1.090152 2.471475 0.000000 9 C 3.657153 5.289246 4.536674 0.000000 10 C 4.193923 4.536044 5.277290 2.967628 0.000000 11 H 3.417524 2.506993 4.295221 4.666827 2.666260 12 H 2.144074 4.306521 2.499423 2.656989 4.665032 13 S 2.878244 3.937427 3.531939 3.657350 4.118953 14 O 2.977429 3.206667 3.764764 4.132925 3.515683 15 O 3.946725 5.282897 4.600638 3.444790 4.463070 16 H 4.843481 4.712172 5.900833 4.048215 1.080620 17 H 4.896480 5.518444 5.971140 2.736484 1.080635 18 H 4.576168 5.978856 5.516275 1.080231 2.734361 19 H 4.024417 5.917644 4.720578 1.080342 4.047941 11 12 13 14 15 11 H 0.000000 12 H 4.949649 0.000000 13 S 3.743259 2.901038 0.000000 14 O 2.502260 3.804923 1.433611 0.000000 15 O 4.805619 3.186630 1.419529 2.601840 0.000000 16 H 2.474590 5.609916 4.760802 3.876511 5.221522 17 H 3.745384 4.951661 4.670021 4.308910 4.708634 18 H 4.953250 3.736734 4.382963 4.682805 4.046113 19 H 5.611538 2.464847 4.059198 4.816812 3.654859 16 17 18 19 16 H 0.000000 17 H 1.802567 0.000000 18 H 3.762610 2.128032 0.000000 19 H 5.128506 3.763621 1.801557 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): 1.2794345 1.0683978 0.9170963 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 347.4959008833 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435703607076E-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 0.000605563 0.000595935 0.000285023 2 6 0.006955204 0.002255831 0.003971733 3 6 0.001812532 0.000947777 0.001350993 4 6 0.001381832 0.000752546 0.001099747 5 6 0.004557302 0.000671310 0.004553454 6 6 -0.000136743 0.000184077 0.000682638 7 1 -0.000212110 -0.000012047 -0.000057767 8 1 -0.000197815 0.000040813 -0.000145091 9 6 -0.000250994 -0.000074938 -0.000796521 10 6 -0.000524766 -0.000789070 -0.000403441 11 1 0.000881973 0.000245994 0.000476946 12 1 0.000463772 0.000033411 0.000423164 13 16 -0.005383586 -0.002266333 -0.006251074 14 8 -0.007773611 -0.001088471 -0.005218852 15 8 -0.001729662 -0.001210640 0.000507691 16 1 0.000055638 -0.000072718 0.000027129 17 1 -0.000329788 -0.000145827 -0.000241035 18 1 -0.000188610 -0.000056696 -0.000215033 19 1 0.000013870 -0.000010954 -0.000049704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773611 RMS 0.002265641 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= -0.0004320121 Current lowest Hessian eigenvalue = 0.0000522846 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486990 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52516 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459453 2.062469 0.587214 2 6 0 1.086279 1.438180 -0.444805 3 6 0 1.488423 0.016111 -0.356326 4 6 0 0.838976 -0.792867 0.710123 5 6 0 -0.141940 -0.086057 1.560153 6 6 0 -0.173670 1.272207 1.616971 7 1 0 0.314411 3.139293 0.600637 8 1 0 -0.754572 1.796626 2.375776 9 6 0 1.159664 -2.071479 0.964216 10 6 0 2.445910 -0.459963 -1.166946 11 1 0 1.395356 1.980027 -1.339252 12 1 0 -0.702399 -0.699890 2.266537 13 16 0 -1.602763 -0.136078 -0.461792 14 8 0 -0.855919 0.787320 -1.258664 15 8 0 -1.855522 -1.524020 -0.610778 16 1 0 2.921729 0.133320 -1.934624 17 1 0 2.818360 -1.473405 -1.124430 18 1 0 1.897880 -2.626343 0.403675 19 1 0 0.697806 -2.655512 1.747035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359306 0.000000 3 C 2.477222 1.480482 0.000000 4 C 2.883070 2.524399 1.487797 0.000000 5 C 2.434019 2.802084 2.518216 1.477947 0.000000 6 C 1.444216 2.421971 2.869535 2.472318 1.359821 7 H 1.086631 2.140681 3.471073 3.968506 3.395851 8 H 2.177954 3.387166 3.957984 3.466882 2.141273 9 C 4.209746 3.782649 2.491976 1.342480 2.447697 10 C 3.658654 2.443978 1.341839 2.493281 3.778074 11 H 2.143358 1.090487 2.198130 3.492627 3.877955 12 H 3.435209 3.888713 3.491672 2.192466 1.090818 13 S 3.191670 3.116011 3.096727 2.786907 2.494949 14 O 2.600668 2.204113 2.627721 3.040688 3.036163 15 O 4.433644 4.178081 3.690354 3.088638 3.117218 16 H 4.017970 2.700203 2.135212 3.491472 4.652705 17 H 4.582201 3.455332 2.139479 2.783285 4.230259 18 H 4.907924 4.230716 2.779895 2.139351 3.457074 19 H 4.864292 4.659762 3.490955 2.136483 2.709649 6 7 8 9 10 6 C 0.000000 7 H 2.181094 0.000000 8 H 1.090067 2.469128 0.000000 9 C 3.658430 5.291388 4.540819 0.000000 10 C 4.196761 4.541176 5.280734 2.965344 0.000000 11 H 3.420835 2.505096 4.296191 4.666500 2.662124 12 H 2.142581 4.306791 2.499449 2.654163 4.664571 13 S 2.889088 3.941112 3.536462 3.662005 4.122366 14 O 2.994972 3.218454 3.773344 4.144455 3.530751 15 O 3.950997 5.284186 4.599814 3.445528 4.465854 16 H 4.846895 4.718212 5.904348 4.045898 1.080610 17 H 4.899582 5.524726 5.975816 2.733387 1.080551 18 H 4.578439 5.982368 5.521534 1.080297 2.731371 19 H 4.025339 5.919542 4.725065 1.080376 4.045688 11 12 13 14 15 11 H 0.000000 12 H 4.958251 0.000000 13 S 3.773136 2.927852 0.000000 14 O 2.548977 3.829152 1.430191 0.000000 15 O 4.835000 3.207464 1.418614 2.600241 0.000000 16 H 2.468726 5.610553 4.765799 3.892976 5.226994 17 H 3.741294 4.949013 4.666247 4.316158 4.702294 18 H 4.950654 3.734024 4.382346 4.690402 4.041318 19 H 5.612483 2.460673 4.064367 4.827150 3.655002 16 17 18 19 16 H 0.000000 17 H 1.802406 0.000000 18 H 3.759209 2.124065 0.000000 19 H 5.126211 3.760244 1.801568 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): 1.2756099 1.0610839 0.9124833 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 347.0238894263 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300072690465E-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 0.000562402 0.000579705 0.000379112 2 6 0.006437644 0.002052362 0.003854279 3 6 0.001994206 0.000939545 0.001484564 4 6 0.001585977 0.000790919 0.001259517 5 6 0.004396883 0.000737975 0.004253796 6 6 -0.000098820 0.000266933 0.000646569 7 1 -0.000171705 -0.000003053 -0.000045327 8 1 -0.000175476 0.000036378 -0.000120060 9 6 -0.000254859 -0.000097896 -0.000858363 10 6 -0.000557639 -0.000817365 -0.000444263 11 1 0.000868800 0.000234385 0.000503758 12 1 0.000482059 0.000046471 0.000426510 13 16 -0.005366286 -0.002309596 -0.006242474 14 8 -0.007426028 -0.000874405 -0.005142574 15 8 -0.001787980 -0.001279837 0.000567167 16 1 0.000040115 -0.000084629 0.000008349 17 1 -0.000336325 -0.000141836 -0.000239614 18 1 -0.000196073 -0.000055609 -0.000224217 19 1 0.000003105 -0.000020447 -0.000066729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426028 RMS 0.002200573 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 = 0.005973252 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.83025 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461345 2.064289 0.588206 2 6 0 1.105754 1.444411 -0.432729 3 6 0 1.494683 0.019061 -0.351421 4 6 0 0.844183 -0.790275 0.714193 5 6 0 -0.128379 -0.083523 1.573101 6 6 0 -0.174037 1.272834 1.619124 7 1 0 0.308357 3.140259 0.599266 8 1 0 -0.761229 1.798418 2.372144 9 6 0 1.158856 -2.071884 0.961506 10 6 0 2.444211 -0.462519 -1.168478 11 1 0 1.426913 1.988761 -1.321426 12 1 0 -0.684794 -0.698072 2.282098 13 16 0 -1.608979 -0.138722 -0.469167 14 8 0 -0.873073 0.785316 -1.270486 15 8 0 -1.859772 -1.527094 -0.609393 16 1 0 2.922888 0.130137 -1.934840 17 1 0 2.806478 -1.479861 -1.133268 18 1 0 1.891038 -2.628764 0.394971 19 1 0 0.697628 -2.656531 1.744272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357137 0.000000 3 C 2.476619 1.479696 0.000000 4 C 2.882875 2.525405 1.487853 0.000000 5 C 2.435341 2.807316 2.519650 1.477532 0.000000 6 C 1.446687 2.424336 2.870473 2.472264 1.357905 7 H 1.086848 2.139335 3.471750 3.968553 3.395859 8 H 2.178947 3.387958 3.958921 3.468066 2.140250 9 C 4.211152 3.782994 2.491707 1.342649 2.446345 10 C 3.660936 2.443189 1.342053 2.492380 3.778639 11 H 2.141196 1.090524 2.196639 3.493760 3.884789 12 H 3.437083 3.894429 3.492823 2.191939 1.090845 13 S 3.202739 3.142836 3.109900 2.800512 2.523110 14 O 2.621293 2.247665 2.652940 3.061111 3.065198 15 O 4.440705 4.201833 3.702636 3.099380 3.137659 16 H 4.020683 2.699190 2.135257 3.490780 4.654195 17 H 4.585206 3.454647 2.139827 2.781949 4.229372 18 H 4.909797 4.229954 2.779420 2.139591 3.456051 19 H 4.866051 4.660861 3.490848 2.136692 2.707758 6 7 8 9 10 6 C 0.000000 7 H 2.181763 0.000000 8 H 1.089988 2.467316 0.000000 9 C 3.660082 5.293486 4.544873 0.000000 10 C 4.199690 4.546075 5.284192 2.962941 0.000000 11 H 3.423803 2.503232 4.297285 4.666098 2.658395 12 H 2.141232 4.307093 2.499283 2.651484 4.663971 13 S 2.900432 3.945813 3.541785 3.666723 4.125801 14 O 3.012668 3.230713 3.782544 4.156214 3.545683 15 O 3.955703 5.286381 4.599500 3.446250 4.468799 16 H 4.850501 4.724224 5.908129 4.043454 1.080594 17 H 4.902699 5.530623 5.980265 2.730060 1.080491 18 H 4.580998 5.985669 5.526633 1.080355 2.728184 19 H 4.026831 5.921599 4.729594 1.080401 4.043310 11 12 13 14 15 11 H 0.000000 12 H 4.966262 0.000000 13 S 3.803837 2.955749 0.000000 14 O 2.596307 3.854444 1.427416 0.000000 15 O 4.865237 3.229330 1.417794 2.599589 0.000000 16 H 2.463473 5.611048 4.770566 3.908957 5.232310 17 H 3.737639 4.946200 4.662183 4.323072 4.695804 18 H 4.948027 3.731451 4.381457 4.697871 4.036211 19 H 5.613297 2.456808 4.069289 4.837580 3.654540 16 17 18 19 16 H 0.000000 17 H 1.802266 0.000000 18 H 3.755565 2.119793 0.000000 19 H 5.123784 3.756600 1.801559 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): 1.2717698 1.0536926 0.9077352 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 346.5465689563 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170092256280E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000536821 0.000551734 0.000443261 2 6 0.005863198 0.001839751 0.003664665 3 6 0.002093190 0.000904666 0.001555035 4 6 0.001717579 0.000793738 0.001362060 5 6 0.004144022 0.000774012 0.003896051 6 6 -0.000053214 0.000317060 0.000602943 7 1 -0.000135408 0.000003121 -0.000034391 8 1 -0.000153100 0.000031440 -0.000099318 9 6 -0.000255501 -0.000108743 -0.000880059 10 6 -0.000578508 -0.000800120 -0.000463173 11 1 0.000824892 0.000214815 0.000509890 12 1 0.000479146 0.000056658 0.000412473 13 16 -0.005202543 -0.002285554 -0.006100757 14 8 -0.006976659 -0.000706039 -0.004931244 15 8 -0.001791750 -0.001285349 0.000605616 16 1 0.000021592 -0.000090948 -0.000010137 17 1 -0.000329886 -0.000130998 -0.000229066 18 1 -0.000195144 -0.000051008 -0.000223097 19 1 -0.000008726 -0.000028236 -0.000080752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976659 RMS 0.002096152 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 = 0.005108139 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.13535 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463239 2.066133 0.589543 2 6 0 1.124496 1.450253 -0.420675 3 6 0 1.501535 0.022064 -0.346054 4 6 0 0.850020 -0.787534 0.718770 5 6 0 -0.114926 -0.080837 1.585589 6 6 0 -0.174241 1.273725 1.621225 7 1 0 0.303314 3.141309 0.598209 8 1 0 -0.767353 1.800068 2.368950 9 6 0 1.158004 -2.072346 0.958625 10 6 0 2.442368 -0.465112 -1.170145 11 1 0 1.458597 1.997439 -1.302898 12 1 0 -0.666544 -0.695882 2.297932 13 16 0 -1.615325 -0.141484 -0.476738 14 8 0 -0.890063 0.783595 -1.282431 15 8 0 -1.864240 -1.530314 -0.607851 16 1 0 2.923387 0.126609 -1.935734 17 1 0 2.794327 -1.486245 -1.142154 18 1 0 1.883965 -2.631160 0.385924 19 1 0 0.696985 -2.657878 1.740877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355400 0.000000 3 C 2.476210 1.479003 0.000000 4 C 2.882657 2.526136 1.487875 0.000000 5 C 2.436363 2.811672 2.520869 1.477131 0.000000 6 C 1.448675 2.426362 2.871423 2.472312 1.356329 7 H 1.087039 2.138254 3.472327 3.968529 3.395890 8 H 2.179779 3.388727 3.959848 3.469102 2.139420 9 C 4.212591 3.783159 2.491335 1.342805 2.445310 10 C 3.663421 2.442768 1.342250 2.491492 3.779086 11 H 2.139344 1.090575 2.195336 3.494794 3.890831 12 H 3.438565 3.899300 3.493805 2.191373 1.090869 13 S 3.214180 3.169130 3.123882 2.815057 2.551091 14 O 2.642085 2.290306 2.678893 3.082392 3.094127 15 O 4.448071 4.225086 3.715758 3.111086 3.157889 16 H 4.023817 2.698786 2.135339 3.490114 4.655544 17 H 4.588261 3.454257 2.140113 2.780569 4.228416 18 H 4.911668 4.229105 2.778785 2.139810 3.455272 19 H 4.867903 4.661739 3.490654 2.136892 2.706372 6 7 8 9 10 6 C 0.000000 7 H 2.182313 0.000000 8 H 1.089913 2.465924 0.000000 9 C 3.661982 5.295525 4.548803 0.000000 10 C 4.202612 4.550703 5.287584 2.960482 0.000000 11 H 3.426430 2.501465 4.298405 4.665618 2.655105 12 H 2.140011 4.307403 2.498994 2.649032 4.663276 13 S 2.912214 3.951382 3.547763 3.671491 4.129216 14 O 3.030487 3.243419 3.792211 4.168130 3.560474 15 O 3.960747 5.289322 4.599560 3.446971 4.471880 16 H 4.854187 4.730123 5.912049 4.040951 1.080573 17 H 4.905721 5.536087 5.984419 2.726598 1.080450 18 H 4.583701 5.988733 5.531515 1.080406 2.724873 19 H 4.028753 5.923785 4.734135 1.080419 4.040870 11 12 13 14 15 11 H 0.000000 12 H 4.973548 0.000000 13 S 3.834909 2.984348 0.000000 14 O 2.643868 3.880440 1.425103 0.000000 15 O 4.895853 3.251820 1.417038 2.599664 0.000000 16 H 2.458880 5.611418 4.774981 3.924389 5.237369 17 H 3.734443 4.943328 4.657917 4.329732 4.689315 18 H 4.945401 3.729097 4.380377 4.705231 4.030942 19 H 5.613964 2.453354 4.073920 4.847974 3.653464 16 17 18 19 16 H 0.000000 17 H 1.802144 0.000000 18 H 3.751771 2.115328 0.000000 19 H 5.121298 3.752790 1.801536 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): 1.2679640 1.0462458 0.9028808 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 346.0670772493 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475108018236E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000531810 0.000516334 0.000483894 2 6 0.005299306 0.001638605 0.003438664 3 6 0.002122705 0.000853310 0.001572676 4 6 0.001782072 0.000769062 0.001411526 5 6 0.003844757 0.000782519 0.003526072 6 6 -0.000000990 0.000338597 0.000557651 7 1 -0.000104221 0.000006904 -0.000025048 8 1 -0.000132056 0.000026503 -0.000082975 9 6 -0.000252782 -0.000107742 -0.000865838 10 6 -0.000586274 -0.000746530 -0.000462621 11 1 0.000764155 0.000191997 0.000500384 12 1 0.000461261 0.000063647 0.000387656 13 16 -0.004958015 -0.002217377 -0.005867713 14 8 -0.006495940 -0.000582001 -0.004654272 15 8 -0.001756353 -0.001248430 0.000623491 16 1 0.000003250 -0.000091603 -0.000025699 17 1 -0.000314649 -0.000116067 -0.000213311 18 1 -0.000188147 -0.000044437 -0.000214067 19 1 -0.000019890 -0.000033289 -0.000090468 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495940 RMS 0.001972308 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 = 0.004734358 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.44046 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465235 2.067988 0.591178 2 6 0 1.142622 1.455771 -0.408640 3 6 0 1.508881 0.025097 -0.340298 4 6 0 0.856392 -0.784693 0.723777 5 6 0 -0.101619 -0.078027 1.597642 6 6 0 -0.174244 1.274802 1.623289 7 1 0 0.299176 3.142420 0.597443 8 1 0 -0.772995 1.801587 2.366091 9 6 0 1.157112 -2.072837 0.955646 10 6 0 2.440402 -0.467654 -1.171913 11 1 0 1.490063 2.005955 -1.283890 12 1 0 -0.647957 -0.693374 2.313813 13 16 0 -1.621778 -0.144347 -0.484483 14 8 0 -0.906961 0.782064 -1.294477 15 8 0 -1.868896 -1.533630 -0.606175 16 1 0 2.923200 0.122890 -1.937253 17 1 0 2.782071 -1.492416 -1.150991 18 1 0 1.876779 -2.633471 0.376727 19 1 0 0.695863 -2.659487 1.736940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353994 0.000000 3 C 2.475935 1.478393 0.000000 4 C 2.882425 2.526652 1.487870 0.000000 5 C 2.437145 2.815287 2.521896 1.476753 0.000000 6 C 1.450286 2.428090 2.872342 2.472418 1.355020 7 H 1.087207 2.137380 3.472816 3.968459 3.395927 8 H 2.180481 3.389440 3.960734 3.470005 2.138740 9 C 4.214019 3.783194 2.490891 1.342948 2.444550 10 C 3.665959 2.442618 1.342429 2.490630 3.779432 11 H 2.137757 1.090633 2.194201 3.495709 3.896108 12 H 3.439736 3.903428 3.494633 2.190803 1.090889 13 S 3.226003 3.195002 3.138555 2.830418 2.578861 14 O 2.663121 2.332248 2.705503 3.104431 3.122928 15 O 4.455723 4.247915 3.729571 3.123600 3.177869 16 H 4.027153 2.698831 2.135445 3.489482 4.656757 17 H 4.591227 3.454082 2.140346 2.779185 4.227428 18 H 4.913468 4.228202 2.778032 2.140004 3.454705 19 H 4.869803 4.662451 3.490402 2.137083 2.705424 6 7 8 9 10 6 C 0.000000 7 H 2.182770 0.000000 8 H 1.089843 2.464853 0.000000 9 C 3.664006 5.297478 4.552562 0.000000 10 C 4.205435 4.555009 5.290826 2.958031 0.000000 11 H 3.428731 2.499836 4.299484 4.665075 2.652249 12 H 2.138912 4.307703 2.498639 2.646849 4.662531 13 S 2.924387 3.957710 3.554274 3.676313 4.132601 14 O 3.048446 3.256595 3.802253 4.180180 3.575144 15 O 3.966062 5.292889 4.599895 3.447717 4.475088 16 H 4.857831 4.735795 5.915965 4.038459 1.080548 17 H 4.908557 5.541074 5.988223 2.723106 1.080422 18 H 4.586416 5.991534 5.536119 1.080453 2.721529 19 H 4.030960 5.926039 4.738624 1.080430 4.038436 11 12 13 14 15 11 H 0.000000 12 H 4.980058 0.000000 13 S 3.866058 3.013340 0.000000 14 O 2.691421 3.906885 1.423127 0.000000 15 O 4.926517 3.274606 1.416328 2.600292 0.000000 16 H 2.454933 5.611686 4.778994 3.939265 5.242139 17 H 3.731695 4.940489 4.653538 4.336220 4.682950 18 H 4.942821 3.727006 4.379193 4.712538 4.025646 19 H 5.614492 2.450354 4.078248 4.858272 3.651811 16 17 18 19 16 H 0.000000 17 H 1.802037 0.000000 18 H 3.747937 2.110802 0.000000 19 H 5.118823 3.748929 1.801504 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): 1.2642301 1.0387500 0.8979391 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 345.5872697498 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668858571430E-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 0.000545490 0.000476726 0.000508652 2 6 0.004774436 0.001456038 0.003197299 3 6 0.002097384 0.000792521 0.001548387 4 6 0.001789630 0.000725025 0.001415453 5 6 0.003527121 0.000768375 0.003166291 6 6 0.000056570 0.000338557 0.000514403 7 1 -0.000077407 0.000008955 -0.000016796 8 1 -0.000112433 0.000021839 -0.000070097 9 6 -0.000245685 -0.000096658 -0.000821737 10 6 -0.000579848 -0.000667076 -0.000445779 11 1 0.000696406 0.000168870 0.000480162 12 1 0.000433742 0.000067616 0.000356984 13 16 -0.004676616 -0.002120819 -0.005573494 14 8 -0.006022178 -0.000495272 -0.004355502 15 8 -0.001693677 -0.001185863 0.000622732 16 1 -0.000012622 -0.000087341 -0.000036892 17 1 -0.000294040 -0.000099122 -0.000195243 18 1 -0.000177112 -0.000037094 -0.000199450 19 1 -0.000029162 -0.000035278 -0.000095374 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022178 RMS 0.001840743 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 = 0.004684274 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.74558 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467432 2.069842 0.593088 2 6 0 1.160244 1.461019 -0.396627 3 6 0 1.516628 0.028139 -0.334226 4 6 0 0.863200 -0.781796 0.729130 5 6 0 -0.088493 -0.075125 1.609280 6 6 0 -0.174002 1.275999 1.625333 7 1 0 0.295895 3.143575 0.596978 8 1 0 -0.778164 1.802986 2.363499 9 6 0 1.156190 -2.073326 0.952650 10 6 0 2.438342 -0.470066 -1.173741 11 1 0 1.521091 2.014249 -1.264575 12 1 0 -0.629285 -0.690599 2.329563 13 16 0 -1.628335 -0.147293 -0.492377 14 8 0 -0.923844 0.780644 -1.306632 15 8 0 -1.873712 -1.537009 -0.604389 16 1 0 2.922370 0.119148 -1.939294 17 1 0 2.769846 -1.498260 -1.159723 18 1 0 1.869582 -2.635656 0.367561 19 1 0 0.694286 -2.661271 1.732590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352845 0.000000 3 C 2.475738 1.477852 0.000000 4 C 2.882183 2.527010 1.487848 0.000000 5 C 2.437741 2.818287 2.522755 1.476403 0.000000 6 C 1.451604 2.429561 2.873197 2.472547 1.353923 7 H 1.087356 2.136667 3.473222 3.968354 3.395960 8 H 2.181072 3.390083 3.961550 3.470783 2.138176 9 C 4.215390 3.783141 2.490406 1.343076 2.444014 10 C 3.668420 2.442648 1.342591 2.489813 3.779693 11 H 2.136399 1.090692 2.193217 3.496505 3.900678 12 H 3.440664 3.906915 3.495326 2.190254 1.090905 13 S 3.238234 3.220560 3.153820 2.846475 2.606392 14 O 2.684515 2.373698 2.732717 3.127151 3.151618 15 O 4.463663 4.270390 3.743940 3.136767 3.197568 16 H 4.030495 2.699172 2.135564 3.488892 4.657833 17 H 4.593997 3.454051 2.140536 2.777839 4.226439 18 H 4.915140 4.227279 2.777208 2.140172 3.454307 19 H 4.871690 4.663042 3.490115 2.137263 2.704829 6 7 8 9 10 6 C 0.000000 7 H 2.183153 0.000000 8 H 1.089777 2.464017 0.000000 9 C 3.666046 5.299308 4.556097 0.000000 10 C 4.208076 4.558939 5.293840 2.955655 0.000000 11 H 3.430733 2.498372 4.300480 4.664494 2.649796 12 H 2.137927 4.307981 2.498256 2.644947 4.661772 13 S 2.936927 3.964740 3.561236 3.681207 4.135977 14 O 3.066605 3.270312 3.812646 4.192379 3.589740 15 O 3.971611 5.297013 4.600451 3.448523 4.478431 16 H 4.861316 4.741119 5.919737 4.036046 1.080521 17 H 4.911140 5.545544 5.991635 2.719689 1.080405 18 H 4.589039 5.994050 5.540386 1.080496 2.718250 19 H 4.033302 5.928286 4.742969 1.080436 4.036072 11 12 13 14 15 11 H 0.000000 12 H 4.985795 0.000000 13 S 3.897107 3.042470 0.000000 14 O 2.738843 3.933604 1.421403 0.000000 15 O 4.957013 3.297436 1.415652 2.601329 0.000000 16 H 2.451578 5.611870 4.782623 3.953632 5.246640 17 H 3.729357 4.937766 4.649136 4.342618 4.676808 18 H 4.940337 3.725190 4.377998 4.719879 4.020443 19 H 5.614899 2.447809 4.082295 4.868470 3.649665 16 17 18 19 16 H 0.000000 17 H 1.801944 0.000000 18 H 3.744180 2.106357 0.000000 19 H 5.116427 3.745133 1.801467 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): 1.2605966 1.0312004 0.8929212 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 345.1080443211 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172878871456E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.84D-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 0.000574047 0.000435701 0.000524248 2 6 0.004297103 0.001292853 0.002952911 3 6 0.002030870 0.000727090 0.001492254 4 6 0.001751941 0.000668852 0.001382570 5 6 0.003207820 0.000737010 0.002826474 6 6 0.000117845 0.000324237 0.000475820 7 1 -0.000053888 0.000009954 -0.000009052 8 1 -0.000093992 0.000017649 -0.000059516 9 6 -0.000232989 -0.000077979 -0.000754641 10 6 -0.000558904 -0.000572028 -0.000416019 11 1 0.000627769 0.000146987 0.000453267 12 1 0.000400592 0.000068973 0.000323728 13 16 -0.004385931 -0.002006482 -0.005241229 14 8 -0.005574877 -0.000438082 -0.004060056 15 8 -0.001612739 -0.001109474 0.000606148 16 1 -0.000024722 -0.000079349 -0.000043350 17 1 -0.000270539 -0.000081638 -0.000176661 18 1 -0.000163551 -0.000029829 -0.000181235 19 1 -0.000035854 -0.000034445 -0.000095660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574877 RMS 0.001708364 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004815162 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 = 3.05070 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469927 2.071687 0.595269 2 6 0 1.177452 1.466039 -0.384643 3 6 0 1.524690 0.031173 -0.327909 4 6 0 0.870347 -0.778882 0.734745 5 6 0 -0.075581 -0.072164 1.620514 6 6 0 -0.173465 1.277269 1.627380 7 1 0 0.293479 3.144763 0.596850 8 1 0 -0.782837 1.804275 2.361144 9 6 0 1.155262 -2.073782 0.949717 10 6 0 2.436234 -0.472276 -1.175590 11 1 0 1.551550 2.022288 -1.245088 12 1 0 -0.610735 -0.687610 2.345039 13 16 0 -1.635002 -0.150308 -0.500390 14 8 0 -0.940791 0.779269 -1.318931 15 8 0 -1.878664 -1.540428 -0.602523 16 1 0 2.920991 0.115538 -1.941720 17 1 0 2.757764 -1.503691 -1.168313 18 1 0 1.862466 -2.637687 0.358591 19 1 0 0.692314 -2.663131 1.727980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.475577 1.477374 0.000000 4 C 2.881932 2.527254 1.487813 0.000000 5 C 2.438197 2.820783 2.523469 1.476081 0.000000 6 C 1.452689 2.430812 2.873959 2.472670 1.352996 7 H 1.087487 2.136083 3.473543 3.968221 3.395985 8 H 2.181569 3.390647 3.962270 3.471439 2.137702 9 C 4.216661 3.783033 2.489908 1.343189 2.443648 10 C 3.670702 2.442784 1.342735 2.489054 3.779881 11 H 2.135243 1.090746 2.192368 3.497189 3.904607 12 H 3.441402 3.909857 3.495903 2.189744 1.090917 13 S 3.250916 3.245900 3.169595 2.863116 2.633654 14 O 2.706405 2.414850 2.760501 3.150498 3.180230 15 O 4.471908 4.292570 3.758744 3.150444 3.216956 16 H 4.033676 2.699679 2.135687 3.488350 4.658775 17 H 4.596493 3.454102 2.140691 2.776566 4.225478 18 H 4.916644 4.226370 2.776362 2.140315 3.454039 19 H 4.873499 4.663537 3.489815 2.137430 2.704500 6 7 8 9 10 6 C 0.000000 7 H 2.183475 0.000000 8 H 1.089716 2.463351 0.000000 9 C 3.668008 5.300981 4.559351 0.000000 10 C 4.210472 4.562445 5.296564 2.953412 0.000000 11 H 3.432463 2.497083 4.301372 4.663904 2.647706 12 H 2.137052 4.308231 2.497874 2.643320 4.661031 13 S 2.949826 3.972463 3.568608 3.686208 4.139387 14 O 3.085052 3.284692 3.823420 4.204771 3.604332 15 O 3.977385 5.301671 4.601218 3.449438 4.481931 16 H 4.864540 4.745983 5.923243 4.033773 1.080494 17 H 4.913424 5.549470 5.994628 2.716444 1.080394 18 H 4.591484 5.996267 5.544265 1.080536 2.715129 19 H 4.035647 5.930443 4.747071 1.080439 4.033835 11 12 13 14 15 11 H 0.000000 12 H 4.990795 0.000000 13 S 3.927959 3.071528 0.000000 14 O 2.786093 3.960473 1.419877 0.000000 15 O 4.987204 3.320100 1.415004 2.602660 0.000000 16 H 2.448747 5.611989 4.785935 3.967589 5.250939 17 H 3.727382 4.935221 4.644799 4.349012 4.670967 18 H 4.937998 3.723640 4.376892 4.727358 4.015442 19 H 5.615209 2.445685 4.086112 4.878608 3.647141 16 17 18 19 16 H 0.000000 17 H 1.801861 0.000000 18 H 3.740608 2.102127 0.000000 19 H 5.114167 3.741511 1.801426 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): 1.2570839 1.0235847 0.8878311 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 344.6296158736 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270582997985E-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=3.26D-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 0.000613124 0.000395702 0.000535808 2 6 0.003866620 0.001147339 0.002712658 3 6 0.001934890 0.000660324 0.001413146 4 6 0.001680368 0.000606492 0.001321600 5 6 0.002896596 0.000693507 0.002510062 6 6 0.000181034 0.000302074 0.000443703 7 1 -0.000032786 0.000010462 -0.000001393 8 1 -0.000076525 0.000014080 -0.000050297 9 6 -0.000213734 -0.000054445 -0.000671549 10 6 -0.000524133 -0.000470475 -0.000376590 11 1 0.000561655 0.000127013 0.000422646 12 1 0.000364584 0.000068166 0.000289915 13 16 -0.004102154 -0.001881622 -0.004889078 14 8 -0.005162506 -0.000403445 -0.003780578 15 8 -0.001520412 -0.001027098 0.000576939 16 1 -0.000032590 -0.000068952 -0.000045476 17 1 -0.000245794 -0.000064627 -0.000158519 18 1 -0.000148494 -0.000023116 -0.000161023 19 1 -0.000039741 -0.000031380 -0.000091975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162506 RMS 0.001579288 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 = 0.005028072 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.35582 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472813 2.073519 0.597735 2 6 0 1.194315 1.470861 -0.372699 3 6 0 1.532984 0.034180 -0.321418 4 6 0 0.877741 -0.775984 0.740538 5 6 0 -0.062919 -0.069176 1.631344 6 6 0 -0.172578 1.278577 1.629459 7 1 0 0.291978 3.145984 0.597121 8 1 0 -0.786961 1.805467 2.359031 9 6 0 1.154359 -2.074177 0.946924 10 6 0 2.434133 -0.474226 -1.177413 11 1 0 1.581353 2.030055 -1.225540 12 1 0 -0.592485 -0.684459 2.360112 13 16 0 -1.641793 -0.153380 -0.508498 14 8 0 -0.957882 0.777880 -1.331417 15 8 0 -1.883729 -1.543870 -0.600608 16 1 0 2.919192 0.112197 -1.944380 17 1 0 2.745926 -1.508645 -1.176733 18 1 0 1.855521 -2.639548 0.349966 19 1 0 0.690029 -2.664969 1.723269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351113 0.000000 3 C 2.475421 1.476949 0.000000 4 C 2.881672 2.527416 1.487770 0.000000 5 C 2.438545 2.822861 2.524058 1.475789 0.000000 6 C 1.453588 2.431874 2.874611 2.472766 1.352209 7 H 1.087604 2.135604 3.473779 3.968063 3.396001 8 H 2.181982 3.391131 3.962879 3.471979 2.137300 9 C 4.217798 3.782895 2.489421 1.343285 2.443404 10 C 3.672728 2.442964 1.342860 2.488364 3.780007 11 H 2.134263 1.090795 2.191641 3.497769 3.907965 12 H 3.441987 3.912329 3.496378 2.189283 1.090924 13 S 3.264106 3.271102 3.185810 2.880239 2.660613 14 O 2.728954 2.455873 2.788835 3.174430 3.208803 15 O 4.480493 4.314499 3.773873 3.164496 3.235998 16 H 4.036571 2.700249 2.135806 3.487861 4.659580 17 H 4.598661 3.454189 2.140817 2.775398 4.224568 18 H 4.917954 4.225506 2.775537 2.140437 3.453861 19 H 4.875170 4.663955 3.489516 2.137582 2.704352 6 7 8 9 10 6 C 0.000000 7 H 2.183745 0.000000 8 H 1.089658 2.462807 0.000000 9 C 3.669819 5.302466 4.562280 0.000000 10 C 4.212576 4.565492 5.298951 2.951351 0.000000 11 H 3.433950 2.495973 4.302150 4.663329 2.645934 12 H 2.136279 4.308446 2.497509 2.641946 4.660332 13 S 2.963099 3.980913 3.576386 3.691366 4.142894 14 O 3.103899 3.299898 3.834651 4.217419 3.619013 15 O 3.983397 5.306882 4.602219 3.450516 4.485619 16 H 4.867423 4.750300 5.926388 4.031688 1.080469 17 H 4.915382 5.552836 5.997187 2.713453 1.080388 18 H 4.593691 5.998178 5.547721 1.080571 2.712250 19 H 4.037877 5.932439 4.750841 1.080439 4.031775 11 12 13 14 15 11 H 0.000000 12 H 4.995103 0.000000 13 S 3.958562 3.100325 0.000000 14 O 2.833173 3.987397 1.418512 0.000000 15 O 5.016998 3.342419 1.414384 2.604189 0.000000 16 H 2.446369 5.612057 4.789037 3.981276 5.255124 17 H 3.725722 4.932903 4.640621 4.355493 4.665497 18 H 4.935846 3.722337 4.375980 4.735092 4.010747 19 H 5.615441 2.443938 4.089775 4.888755 3.644379 16 17 18 19 16 H 0.000000 17 H 1.801787 0.000000 18 H 3.737315 2.098230 0.000000 19 H 5.112091 3.738155 1.801383 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): 1.2537063 1.0158867 0.8826678 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 344.1517481387 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360309736783E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000658490 0.000358691 0.000546726 2 6 0.003478704 0.001017143 0.002480532 3 6 0.001819117 0.000594575 0.001318681 4 6 0.001585042 0.000542545 0.001240639 5 6 0.002598986 0.000642182 0.002217666 6 6 0.000244281 0.000277124 0.000419018 7 1 -0.000013553 0.000010889 0.000006392 8 1 -0.000059954 0.000011235 -0.000041781 9 6 -0.000187494 -0.000028644 -0.000579009 10 6 -0.000477211 -0.000369771 -0.000330462 11 1 0.000499727 0.000109132 0.000390262 12 1 0.000327556 0.000065611 0.000256766 13 16 -0.003833920 -0.001751425 -0.004531233 14 8 -0.004787048 -0.000385394 -0.003521962 15 8 -0.001421968 -0.000943719 0.000538358 16 1 -0.000036385 -0.000057393 -0.000044099 17 1 -0.000220837 -0.000048778 -0.000141213 18 1 -0.000132600 -0.000017175 -0.000140064 19 1 -0.000040934 -0.000026829 -0.000085219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787048 RMS 0.001455970 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 = 0.005259554 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 = 3.66095 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476180 2.075342 0.600512 2 6 0 1.210880 1.475505 -0.360811 3 6 0 1.541438 0.037144 -0.314819 4 6 0 0.885296 -0.773131 0.746433 5 6 0 -0.050545 -0.066189 1.641761 6 6 0 -0.171286 1.279904 1.631608 7 1 0 0.291470 3.147249 0.597875 8 1 0 -0.790467 1.806578 2.357187 9 6 0 1.153525 -2.074483 0.944344 10 6 0 2.432101 -0.475874 -1.179167 11 1 0 1.610439 2.037537 -1.206028 12 1 0 -0.574700 -0.681197 2.374664 13 16 0 -1.648730 -0.156494 -0.516675 14 8 0 -0.975192 0.776427 -1.344137 15 8 0 -1.888886 -1.547324 -0.598673 16 1 0 2.917126 0.109234 -1.947125 17 1 0 2.734426 -1.513080 -1.184950 18 1 0 1.848841 -2.641226 0.341820 19 1 0 0.687538 -2.666698 1.718609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350456 0.000000 3 C 2.475249 1.476572 0.000000 4 C 2.881400 2.527520 1.487725 0.000000 5 C 2.438810 2.824590 2.524538 1.475526 0.000000 6 C 1.454335 2.432771 2.875145 2.472823 1.351536 7 H 1.087709 2.135210 3.473929 3.967881 3.396006 8 H 2.182323 3.391536 3.963370 3.472407 2.136955 9 C 4.218775 3.782742 2.488963 1.343366 2.443240 10 C 3.674450 2.443147 1.342968 2.487750 3.780080 11 H 2.133439 1.090835 2.191024 3.498256 3.910810 12 H 3.442451 3.914394 3.496766 2.188876 1.090926 13 S 3.277871 3.296223 3.202407 2.897753 2.687228 14 O 2.752330 2.496908 2.817705 3.198911 3.237369 15 O 4.489464 4.336199 3.789226 3.178801 3.254658 16 H 4.039091 2.700808 2.135916 3.487428 4.660252 17 H 4.600470 3.454278 2.140921 2.774355 4.223725 18 H 4.919058 4.224708 2.774768 2.140540 3.453741 19 H 4.876654 4.664303 3.489232 2.137716 2.704315 6 7 8 9 10 6 C 0.000000 7 H 2.183970 0.000000 8 H 1.089604 2.462350 0.000000 9 C 3.671426 5.303741 4.564852 0.000000 10 C 4.214361 4.568062 5.300975 2.949510 0.000000 11 H 3.435220 2.495036 4.302813 4.662787 2.644444 12 H 2.135601 4.308623 2.497176 2.640800 4.659691 13 S 2.976777 3.990153 3.584600 3.696741 4.146574 14 O 3.123270 3.316118 3.846445 4.230399 3.633885 15 O 3.989677 5.312692 4.603509 3.451821 4.489533 16 H 4.869917 4.754012 5.929109 4.029827 1.080445 17 H 4.917003 5.555642 5.999312 2.710777 1.080385 18 H 4.595621 5.999784 5.550732 1.080601 2.709676 19 H 4.039903 5.934214 4.754207 1.080439 4.029927 11 12 13 14 15 11 H 0.000000 12 H 4.998770 0.000000 13 S 3.988880 3.128689 0.000000 14 O 2.880097 4.014293 1.417283 0.000000 15 O 5.046324 3.364223 1.413791 2.605835 0.000000 16 H 2.444383 5.612084 4.792060 3.994857 5.259302 17 H 3.724335 4.930841 4.636698 4.362161 4.660462 18 H 4.933913 3.721253 4.375375 4.743203 4.006464 19 H 5.615610 2.442512 4.093380 4.899000 3.641532 16 17 18 19 16 H 0.000000 17 H 1.801720 0.000000 18 H 3.734372 2.094755 0.000000 19 H 5.110232 3.735136 1.801339 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): 1.2504727 1.0080894 0.8774261 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 343.6739470661 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442486238802E-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 0.000706212 0.000326032 0.000558800 2 6 0.003128239 0.000900023 0.002258600 3 6 0.001691294 0.000531546 0.001215286 4 6 0.001474540 0.000480364 0.001146838 5 6 0.002318089 0.000586473 0.001948867 6 6 0.000305797 0.000253000 0.000401909 7 1 0.000004059 0.000011485 0.000014349 8 1 -0.000044319 0.000009170 -0.000033585 9 6 -0.000154493 -0.000002791 -0.000482773 10 6 -0.000420556 -0.000275373 -0.000280292 11 1 0.000442648 0.000093304 0.000357338 12 1 0.000290726 0.000061680 0.000225025 13 16 -0.003585029 -0.001619747 -0.004178565 14 8 -0.004446729 -0.000378936 -0.003284559 15 8 -0.001321469 -0.000862385 0.000493465 16 1 -0.000036651 -0.000045713 -0.000040187 17 1 -0.000196303 -0.000034547 -0.000124846 18 1 -0.000116301 -0.000012064 -0.000119311 19 1 -0.000039753 -0.000021520 -0.000076359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446729 RMS 0.001339833 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 = 0.005466814 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.96607 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480110 2.077162 0.603639 2 6 0 1.227167 1.479983 -0.349002 3 6 0 1.549983 0.040052 -0.308177 4 6 0 0.892935 -0.770343 0.752358 5 6 0 -0.038505 -0.063229 1.651743 6 6 0 -0.169536 1.281242 1.633869 7 1 0 0.292051 3.148576 0.599203 8 1 0 -0.793276 1.807632 2.355664 9 6 0 1.152812 -2.074679 0.942041 10 6 0 2.430205 -0.477192 -1.180804 11 1 0 1.638745 2.044724 -1.186652 12 1 0 -0.557539 -0.677878 2.388577 13 16 0 -1.655835 -0.159640 -0.524903 14 8 0 -0.992788 0.774867 -1.357136 15 8 0 -1.894118 -1.550780 -0.596748 16 1 0 2.914953 0.106724 -1.949813 17 1 0 2.723360 -1.516970 -1.192921 18 1 0 1.842528 -2.642709 0.334269 19 1 0 0.684957 -2.668246 1.714140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349904 0.000000 3 C 2.475047 1.476238 0.000000 4 C 2.881116 2.527582 1.487677 0.000000 5 C 2.439008 2.826023 2.524925 1.475291 0.000000 6 C 1.454958 2.433527 2.875559 2.472834 1.350959 7 H 1.087802 2.134886 3.473997 3.967675 3.395998 8 H 2.182601 3.391867 3.963742 3.472730 2.136658 9 C 4.219578 3.782584 2.488549 1.343432 2.443122 10 C 3.675845 2.443303 1.343060 2.487217 3.780108 11 H 2.132752 1.090865 2.190505 3.498656 3.913198 12 H 3.442814 3.916105 3.497078 2.188525 1.090924 13 S 3.292287 3.321295 3.219334 2.915575 2.713455 14 O 2.776696 2.538055 2.847095 3.223909 3.265948 15 O 4.498873 4.357674 3.804714 3.193248 3.272892 16 H 4.041189 2.701307 2.136015 3.487051 4.660794 17 H 4.601912 3.454348 2.141006 2.773449 4.222958 18 H 4.919952 4.223993 2.774081 2.140626 3.453656 19 H 4.877918 4.664585 3.488970 2.137831 2.704331 6 7 8 9 10 6 C 0.000000 7 H 2.184155 0.000000 8 H 1.089553 2.461954 0.000000 9 C 3.672797 5.304795 4.567049 0.000000 10 C 4.215819 4.570156 5.302627 2.947909 0.000000 11 H 3.436295 2.494264 4.303364 4.662291 2.643200 12 H 2.135013 4.308760 2.496881 2.639853 4.659117 13 S 2.990906 4.000271 3.593304 3.702404 4.150513 14 O 3.143290 3.333553 3.858924 4.243787 3.649058 15 O 3.996272 5.319172 4.605163 3.453422 4.493715 16 H 4.871996 4.757096 5.931373 4.028210 1.080423 17 H 4.918291 5.557904 6.001014 2.708454 1.080382 18 H 4.597255 6.001096 5.553291 1.080626 2.707448 19 H 4.041665 5.935730 4.757123 1.080439 4.028313 11 12 13 14 15 11 H 0.000000 12 H 5.001849 0.000000 13 S 4.018879 3.156452 0.000000 14 O 2.926870 4.041074 1.416173 0.000000 15 O 5.075112 3.385346 1.413228 2.607532 0.000000 16 H 2.442738 5.612079 4.795145 4.008506 5.263579 17 H 3.723184 4.929047 4.633135 4.369124 4.655929 18 H 4.932217 3.720358 4.375197 4.751810 4.002702 19 H 5.615728 2.441358 4.097038 4.909440 3.638758 16 17 18 19 16 H 0.000000 17 H 1.801659 0.000000 18 H 3.731824 2.091761 0.000000 19 H 5.108610 3.732497 1.801296 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): 1.2473874 1.0001774 0.8720990 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 343.1956279021 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000220 0.000053 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517605613010E-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=6.15D-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 0.000752742 0.000298431 0.000572488 2 6 0.002810462 0.000794227 0.002047855 3 6 0.001557491 0.000472446 0.001108212 4 6 0.001355843 0.000422201 0.001046249 5 6 0.002055688 0.000529034 0.001703059 6 6 0.000363890 0.000231936 0.000391824 7 1 0.000020098 0.000012356 0.000022359 8 1 -0.000029725 0.000007878 -0.000025542 9 6 -0.000115609 0.000021372 -0.000387572 10 6 -0.000357037 -0.000190917 -0.000228420 11 1 0.000390557 0.000079404 0.000324618 12 1 0.000254933 0.000056707 0.000195171 13 16 -0.003356283 -0.001489518 -0.003839159 14 8 -0.004137752 -0.000379961 -0.003066266 15 8 -0.001222027 -0.000784861 0.000444978 16 1 -0.000034124 -0.000034687 -0.000034662 17 1 -0.000172595 -0.000022211 -0.000109412 18 1 -0.000099917 -0.000007766 -0.000099474 19 1 -0.000036633 -0.000016072 -0.000066305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137752 RMS 0.001231623 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 = 0.005618176 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 = 4.27118 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484677 2.078995 0.607156 2 6 0 1.243179 1.484300 -0.337302 3 6 0 1.558555 0.042889 -0.301550 4 6 0 0.900586 -0.767637 0.758247 5 6 0 -0.026841 -0.060317 1.661268 6 6 0 -0.167275 1.282592 1.636290 7 1 0 0.293819 3.149992 0.601204 8 1 0 -0.795303 1.808657 2.354524 9 6 0 1.152279 -2.074748 0.940068 10 6 0 2.428512 -0.478170 -1.182280 11 1 0 1.666201 2.051603 -1.167515 12 1 0 -0.541151 -0.674553 2.401740 13 16 0 -1.663129 -0.162803 -0.533164 14 8 0 -1.010722 0.773162 -1.370447 15 8 0 -1.899409 -1.554232 -0.594859 16 1 0 2.912830 0.104710 -1.952320 17 1 0 2.712825 -1.520306 -1.200592 18 1 0 1.836690 -2.643985 0.327413 19 1 0 0.682412 -2.669562 1.709983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.474810 1.475942 0.000000 4 C 2.880819 2.527610 1.487630 0.000000 5 C 2.439151 2.827203 2.525230 1.475083 0.000000 6 C 1.455478 2.434159 2.875861 2.472797 1.350463 7 H 1.087886 2.134621 3.473990 3.967448 3.395975 8 H 2.182825 3.392129 3.964001 3.472956 2.136399 9 C 4.220202 3.782428 2.488185 1.343484 2.443028 10 C 3.676910 2.443418 1.343136 2.486764 3.780096 11 H 2.132184 1.090887 2.190072 3.498976 3.915177 12 H 3.443092 3.917503 3.497322 2.188228 1.090917 13 S 3.307425 3.346332 3.236542 2.933633 2.739246 14 O 2.802201 2.579375 2.876981 3.249384 3.294541 15 O 4.508775 4.378912 3.820254 3.207741 3.290654 16 H 4.042851 2.701719 2.136100 3.486730 4.661214 17 H 4.602996 3.454387 2.141074 2.772683 4.222272 18 H 4.920644 4.223368 2.773490 2.140699 3.453586 19 H 4.878946 4.664804 3.488736 2.137925 2.704361 6 7 8 9 10 6 C 0.000000 7 H 2.184306 0.000000 8 H 1.089506 2.461604 0.000000 9 C 3.673919 5.305628 4.568873 0.000000 10 C 4.216958 4.571793 5.303917 2.946556 0.000000 11 H 3.437199 2.493644 4.303810 4.661845 2.642175 12 H 2.134505 4.308857 2.496629 2.639079 4.658612 13 S 3.005541 4.011365 3.602571 3.708432 4.154797 14 O 3.164078 3.352395 3.872216 4.257657 3.664638 15 O 4.003234 5.326400 4.607270 3.455393 4.498208 16 H 4.873661 4.759564 5.933176 4.026845 1.080404 17 H 4.919260 5.559654 6.002317 2.706498 1.080379 18 H 4.598591 6.002131 5.555410 1.080645 2.705583 19 H 4.043132 5.936969 4.759571 1.080439 4.026941 11 12 13 14 15 11 H 0.000000 12 H 5.004389 0.000000 13 S 4.048511 3.183454 0.000000 14 O 2.973468 4.067649 1.415171 0.000000 15 O 5.103289 3.405628 1.412696 2.609227 0.000000 16 H 2.441392 5.612047 4.798434 4.022395 5.268057 17 H 3.722238 4.927520 4.630038 4.376489 4.651964 18 H 4.930763 3.719627 4.375568 4.761027 3.999573 19 H 5.615802 2.440429 4.100867 4.920173 3.636215 16 17 18 19 16 H 0.000000 17 H 1.801603 0.000000 18 H 3.729689 2.089274 0.000000 19 H 5.107231 3.730256 1.801253 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): 1.2444512 0.9921397 0.8666788 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 342.7162556361 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586194469821E-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=1.72D-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=1.37D-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=1.06D-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 0.000794932 0.000275972 0.000587215 2 6 0.002521429 0.000698438 0.001848774 3 6 0.001422377 0.000418049 0.001001590 4 6 0.001234483 0.000369412 0.000943795 5 6 0.001812907 0.000471922 0.001479759 6 6 0.000417022 0.000214994 0.000387662 7 1 0.000034475 0.000013489 0.000030209 8 1 -0.000016305 0.000007303 -0.000017633 9 6 -0.000072297 0.000042613 -0.000297061 10 6 -0.000289685 -0.000118422 -0.000176883 11 1 0.000343361 0.000067310 0.000292573 12 1 0.000220816 0.000051016 0.000167528 13 16 -0.003146789 -0.001363017 -0.003518719 14 8 -0.003855380 -0.000385130 -0.002863889 15 8 -0.001125966 -0.000712046 0.000395173 16 1 -0.000029591 -0.000024833 -0.000028307 17 1 -0.000149992 -0.000011901 -0.000094903 18 1 -0.000083745 -0.000004222 -0.000081057 19 1 -0.000032051 -0.000010947 -0.000055826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855380 RMS 0.001131613 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 = 0.005690126 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.57629 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489939 2.080855 0.611104 2 6 0 1.258898 1.488455 -0.325750 3 6 0 1.567094 0.045646 -0.294992 4 6 0 0.908185 -0.765025 0.764043 5 6 0 -0.015602 -0.057475 1.670310 6 6 0 -0.164459 1.283961 1.638918 7 1 0 0.296860 3.151523 0.603969 8 1 0 -0.796468 1.809682 2.353836 9 6 0 1.151988 -2.074678 0.938467 10 6 0 2.427089 -0.478807 -1.183553 11 1 0 1.692731 2.058158 -1.148727 12 1 0 -0.525677 -0.671276 2.414049 13 16 0 -1.670635 -0.165973 -0.541446 14 8 0 -1.029028 0.771285 -1.384085 15 8 0 -1.904746 -1.557673 -0.593033 16 1 0 2.910904 0.103207 -1.954541 17 1 0 2.702916 -1.523094 -1.207897 18 1 0 1.831440 -2.645040 0.321329 19 1 0 0.680030 -2.670611 1.706235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349048 0.000000 3 C 2.474540 1.475680 0.000000 4 C 2.880512 2.527612 1.487584 0.000000 5 C 2.439251 2.828163 2.525465 1.474899 0.000000 6 C 1.455911 2.434684 2.876059 2.472715 1.350036 7 H 1.087962 2.134406 3.473918 3.967202 3.395937 8 H 2.183001 3.392330 3.964158 3.473097 2.136173 9 C 4.220655 3.782273 2.487872 1.343523 2.442943 10 C 3.677663 2.443484 1.343198 2.486387 3.780052 11 H 2.131720 1.090900 2.189715 3.499223 3.916794 12 H 3.443299 3.918628 3.497509 2.187982 1.090905 13 S 3.323355 3.371323 3.253984 2.951860 2.764556 14 O 2.828960 2.620880 2.907323 3.275285 3.323132 15 O 4.519220 4.399885 3.835771 3.222193 3.307897 16 H 4.044094 2.702035 2.136174 3.486461 4.661523 17 H 4.603746 3.454389 2.141128 2.772053 4.221665 18 H 4.921145 4.222830 2.772998 2.140760 3.453521 19 H 4.879741 4.664963 3.488530 2.137999 2.704380 6 7 8 9 10 6 C 0.000000 7 H 2.184427 0.000000 8 H 1.089461 2.461288 0.000000 9 C 3.674796 5.306252 4.570340 0.000000 10 C 4.217797 4.573008 5.304868 2.945446 0.000000 11 H 3.437950 2.493160 4.304161 4.661449 2.641341 12 H 2.134071 4.308915 2.496419 2.638454 4.658176 13 S 3.020739 4.023529 3.612484 3.714902 4.159507 14 O 3.185729 3.372814 3.886439 4.272070 3.680717 15 O 4.010623 5.334456 4.609924 3.457805 4.503050 16 H 4.874935 4.761453 5.934541 4.025724 1.080388 17 H 4.919935 5.560937 6.003252 2.704902 1.080375 18 H 4.599642 6.002913 5.557116 1.080660 2.704077 19 H 4.044297 5.937933 4.761560 1.080440 4.025803 11 12 13 14 15 11 H 0.000000 12 H 5.006447 0.000000 13 S 4.077717 3.209549 0.000000 14 O 3.019836 4.093918 1.414267 0.000000 15 O 5.130777 3.424920 1.412197 2.610879 0.000000 16 H 2.440311 5.611994 4.802061 4.036683 5.272828 17 H 3.721471 4.926245 4.627514 4.384361 4.648635 18 H 4.929541 3.719035 4.376606 4.770952 3.997188 19 H 5.615837 2.439686 4.104986 4.931288 3.634052 16 17 18 19 16 H 0.000000 17 H 1.801552 0.000000 18 H 3.727959 2.087286 0.000000 19 H 5.106089 3.728408 1.801212 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): 1.2416617 0.9839710 0.8611592 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 342.2354566189 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648789726836E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.30D-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 0.000830077 0.000258183 0.000601703 2 6 0.002258091 0.000611787 0.001661673 3 6 0.001289508 0.000368807 0.000898527 4 6 0.001114726 0.000322626 0.000843307 5 6 0.001590552 0.000416755 0.001278634 6 6 0.000463856 0.000202292 0.000387971 7 1 0.000047041 0.000014774 0.000037633 8 1 -0.000004188 0.000007336 -0.000009943 9 6 -0.000026428 0.000060197 -0.000213839 10 6 -0.000221450 -0.000058598 -0.000127458 11 1 0.000300858 0.000056845 0.000261564 12 1 0.000188899 0.000044931 0.000142325 13 16 -0.002954816 -0.001241955 -0.003220925 14 8 -0.003594686 -0.000391799 -0.002674023 15 8 -0.001034950 -0.000644318 0.000345845 16 1 -0.000023801 -0.000016426 -0.000021741 17 1 -0.000128709 -0.000003631 -0.000081339 18 1 -0.000068093 -0.000001364 -0.000064390 19 1 -0.000026487 -0.000006441 -0.000045526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594686 RMS 0.001039733 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 = 0.005669316 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.88139 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495936 2.082758 0.615517 2 6 0 1.274294 1.492448 -0.314391 3 6 0 1.575547 0.048313 -0.288552 4 6 0 0.915675 -0.762516 0.769700 5 6 0 -0.004826 -0.054718 1.678850 6 6 0 -0.161053 1.285365 1.641800 7 1 0 0.301238 3.153198 0.607575 8 1 0 -0.796703 1.810742 2.353672 9 6 0 1.152001 -2.074461 0.937268 10 6 0 2.425993 -0.479117 -1.184583 11 1 0 1.718252 2.064373 -1.130404 12 1 0 -0.511234 -0.668094 2.425418 13 16 0 -1.678367 -0.169136 -0.549742 14 8 0 -1.047714 0.769213 -1.398050 15 8 0 -1.910121 -1.561096 -0.591292 16 1 0 2.909303 0.102202 -1.956392 17 1 0 2.693722 -1.525353 -1.214765 18 1 0 1.826882 -2.645862 0.316074 19 1 0 0.677931 -2.671378 1.702971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348717 0.000000 3 C 2.474241 1.475448 0.000000 4 C 2.880197 2.527592 1.487539 0.000000 5 C 2.439312 2.828936 2.525641 1.474738 0.000000 6 C 1.456272 2.435116 2.876167 2.472593 1.349667 7 H 1.088031 2.134233 3.473790 3.966942 3.395884 8 H 2.183138 3.392477 3.964224 3.473163 2.135977 9 C 4.220950 3.782121 2.487608 1.343551 2.442857 10 C 3.678136 2.443504 1.343247 2.486081 3.779979 11 H 2.131345 1.090905 2.189424 3.499403 3.918093 12 H 3.443446 3.919516 3.497646 2.187781 1.090891 13 S 3.340127 3.396242 3.271614 2.970199 2.789346 14 O 2.857045 2.662538 2.938057 3.301550 3.351684 15 O 4.530250 4.420554 3.851198 3.236534 3.324585 16 H 4.044955 2.702259 2.136235 3.486240 4.661733 17 H 4.604201 3.454355 2.141171 2.771548 4.221130 18 H 4.921477 4.222374 2.772602 2.140810 3.453453 19 H 4.880317 4.665066 3.488352 2.138054 2.704376 6 7 8 9 10 6 C 0.000000 7 H 2.184521 0.000000 8 H 1.089419 2.460999 0.000000 9 C 3.675446 5.306685 4.571482 0.000000 10 C 4.218370 4.573852 5.305513 2.944560 0.000000 11 H 3.438569 2.492797 4.304429 4.661100 2.640677 12 H 2.133702 4.308936 2.496251 2.637955 4.657802 13 S 3.036556 4.036845 3.623128 3.721887 4.164719 14 O 3.208312 3.394935 3.901693 4.287066 3.697369 15 O 4.018492 5.343403 4.613221 3.460727 4.508276 16 H 4.875853 4.762826 5.935507 4.024828 1.080375 17 H 4.920350 5.561811 6.003861 2.703641 1.080370 18 H 4.600433 6.003470 5.558446 1.080670 2.702904 19 H 4.045176 5.938642 4.763125 1.080441 4.024885 11 12 13 14 15 11 H 0.000000 12 H 5.008079 0.000000 13 S 4.106428 3.234615 0.000000 14 O 3.065884 4.119778 1.413453 0.000000 15 O 5.157495 3.443092 1.411733 2.612459 0.000000 16 H 2.439462 5.611924 4.806143 4.051498 5.277964 17 H 3.720859 4.925198 4.625662 4.392832 4.646006 18 H 4.928531 3.718560 4.378423 4.781659 3.995650 19 H 5.615837 2.439096 4.109511 4.942859 3.632408 16 17 18 19 16 H 0.000000 17 H 1.801505 0.000000 18 H 3.726606 2.085766 0.000000 19 H 5.105165 3.726926 1.801173 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): 1.2390140 0.9756727 0.8555366 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 341.7530922329 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705920542788E-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=6.46D-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=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-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=5.75D-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 0.000856021 0.000244191 0.000614237 2 6 0.002018113 0.000533711 0.001486906 3 6 0.001161598 0.000324808 0.000801209 4 6 0.000999788 0.000281916 0.000747653 5 6 0.001389217 0.000364845 0.001099427 6 6 0.000503284 0.000193229 0.000391120 7 1 0.000057648 0.000016042 0.000044337 8 1 0.000006524 0.000007827 -0.000002602 9 6 0.000019887 0.000073833 -0.000139570 10 6 -0.000155033 -0.000011146 -0.000081596 11 1 0.000262815 0.000047898 0.000231903 12 1 0.000159639 0.000038776 0.000119706 13 16 -0.002778364 -0.001127640 -0.002947714 14 8 -0.003351071 -0.000397940 -0.002493631 15 8 -0.000950061 -0.000581672 0.000298291 16 1 -0.000017406 -0.000009555 -0.000015404 17 1 -0.000108931 0.000002695 -0.000068792 18 1 -0.000053284 0.000000883 -0.000049662 19 1 -0.000020384 -0.000002703 -0.000035819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351071 RMS 0.000955657 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 = 0.005552654 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 = 5.18649 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502681 2.084720 0.620414 2 6 0 1.289330 1.496273 -0.303271 3 6 0 1.583863 0.050884 -0.282271 4 6 0 0.923013 -0.760113 0.775181 5 6 0 0.005456 -0.052060 1.686875 6 6 0 -0.157032 1.286816 1.644976 7 1 0 0.306981 3.155037 0.612073 8 1 0 -0.795953 1.811867 2.354094 9 6 0 1.152370 -2.074096 0.936490 10 6 0 2.425273 -0.479123 -1.185341 11 1 0 1.742684 2.070235 -1.112659 12 1 0 -0.497908 -0.665048 2.435791 13 16 0 -1.686340 -0.172282 -0.558047 14 8 0 -1.066766 0.766936 -1.412317 15 8 0 -1.915525 -1.564492 -0.589658 16 1 0 2.908134 0.101665 -1.957815 17 1 0 2.685323 -1.527112 -1.221132 18 1 0 1.823107 -2.646444 0.311679 19 1 0 0.676227 -2.671864 1.700244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348437 0.000000 3 C 2.473920 1.475242 0.000000 4 C 2.879879 2.527553 1.487495 0.000000 5 C 2.439344 2.829549 2.525767 1.474597 0.000000 6 C 1.456571 2.435468 2.876199 2.472440 1.349350 7 H 1.088093 2.134095 3.473621 3.966673 3.395819 8 H 2.183241 3.392579 3.964215 3.473168 2.135805 9 C 4.221108 3.781971 2.487389 1.343569 2.442769 10 C 3.678370 2.443482 1.343285 2.485837 3.779884 11 H 2.131047 1.090904 2.189188 3.499524 3.919118 12 H 3.443544 3.920203 3.497741 2.187620 1.090874 13 S 3.357773 3.421052 3.289390 2.988606 2.813592 14 O 2.886471 2.704275 2.969102 3.328099 3.380149 15 O 4.541887 4.440878 3.866477 3.250709 3.340691 16 H 4.045488 2.702401 2.136287 3.486062 4.661860 17 H 4.604406 3.454291 2.141203 2.771153 4.220660 18 H 4.921662 4.221989 2.772290 2.140852 3.453382 19 H 4.880701 4.665119 3.488198 2.138092 2.704346 6 7 8 9 10 6 C 0.000000 7 H 2.184593 0.000000 8 H 1.089379 2.460732 0.000000 9 C 3.675897 5.306954 4.572338 0.000000 10 C 4.218713 4.574383 5.305896 2.943873 0.000000 11 H 3.439073 2.492537 4.304627 4.660790 2.640158 12 H 2.133391 4.308926 2.496120 2.637563 4.657484 13 S 3.053041 4.051365 3.634584 3.729452 4.170493 14 O 3.231862 3.418824 3.918045 4.302665 3.714635 15 O 4.026890 5.353283 4.617242 3.464217 4.513910 16 H 4.876467 4.763759 5.936128 4.024133 1.080364 17 H 4.920544 5.562344 6.004191 2.702678 1.080365 18 H 4.600996 6.003837 5.559449 1.080675 2.702028 19 H 4.045803 5.939127 4.764313 1.080444 4.024161 11 12 13 14 15 11 H 0.000000 12 H 5.009344 0.000000 13 S 4.134571 3.258566 0.000000 14 O 3.111493 4.145132 1.412721 0.000000 15 O 5.183364 3.460055 1.411303 2.613947 0.000000 16 H 2.438817 5.611840 4.810779 4.066937 5.283524 17 H 3.720382 4.924348 4.624574 4.401974 4.644131 18 H 4.927704 3.718184 4.381110 4.793193 3.995047 19 H 5.615804 2.438633 4.114548 4.954938 3.631404 16 17 18 19 16 H 0.000000 17 H 1.801461 0.000000 18 H 3.725586 2.084666 0.000000 19 H 5.104436 3.725770 1.801136 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): 1.2365015 0.9672529 0.8498105 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 341.2692853721 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000307 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758093609079E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000871304 0.000232883 0.000623058 2 6 0.001799724 0.000463823 0.001324855 3 6 0.001040665 0.000285960 0.000711081 4 6 0.000892027 0.000246968 0.000658871 5 6 0.001209277 0.000317224 0.000941802 6 6 0.000534539 0.000186771 0.000395498 7 1 0.000066153 0.000017104 0.000050052 8 1 0.000015762 0.000008607 0.000004222 9 6 0.000064525 0.000083594 -0.000075134 10 6 -0.000092732 0.000024912 -0.000040444 11 1 0.000228965 0.000040326 0.000203896 12 1 0.000133392 0.000032860 0.000099730 13 16 -0.002615517 -0.001020921 -0.002699583 14 8 -0.003120621 -0.000402081 -0.002320400 15 8 -0.000871903 -0.000523963 0.000253361 16 1 -0.000010957 -0.000004165 -0.000009609 17 1 -0.000090811 0.000007259 -0.000057336 18 1 -0.000039646 0.000002596 -0.000036934 19 1 -0.000014144 0.000000242 -0.000026986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120621 RMS 0.000878881 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 = 0.005349919 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.49158 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510164 2.086750 0.625804 2 6 0 1.303965 1.499929 -0.292436 3 6 0 1.592003 0.053357 -0.276180 4 6 0 0.930164 -0.757817 0.780459 5 6 0 0.015231 -0.049507 1.694389 6 6 0 -0.152390 1.288327 1.648479 7 1 0 0.314075 3.157053 0.617485 8 1 0 -0.794186 1.813086 2.355155 9 6 0 1.153140 -2.073587 0.936137 10 6 0 2.424964 -0.478855 -1.185806 11 1 0 1.765959 2.075733 -1.095597 12 1 0 -0.485744 -0.662170 2.445144 13 16 0 -1.694562 -0.175401 -0.566363 14 8 0 -1.086142 0.764450 -1.426846 15 8 0 -1.920956 -1.567855 -0.588148 16 1 0 2.907473 0.101550 -1.958774 17 1 0 2.677778 -1.528411 -1.226941 18 1 0 1.820181 -2.646783 0.308152 19 1 0 0.675008 -2.672079 1.698082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348200 0.000000 3 C 2.473588 1.475060 0.000000 4 C 2.879562 2.527498 1.487454 0.000000 5 C 2.439350 2.830029 2.525853 1.474474 0.000000 6 C 1.456819 2.435754 2.876173 2.472264 1.349076 7 H 1.088150 2.133986 3.473423 3.966400 3.395742 8 H 2.183318 3.392645 3.964148 3.473124 2.135655 9 C 4.221152 3.781819 2.487208 1.343579 2.442679 10 C 3.678412 2.443427 1.343314 2.485647 3.779772 11 H 2.130813 1.090897 2.188998 3.499592 3.919913 12 H 3.443602 3.920724 3.497802 2.187492 1.090855 13 S 3.376300 3.445712 3.307271 3.007045 2.837294 14 O 2.917198 2.745984 3.000358 3.354844 3.408468 15 O 4.554136 4.460814 3.881563 3.264679 3.356214 16 H 4.045757 2.702477 2.136330 3.485923 4.661918 17 H 4.604412 3.454202 2.141225 2.770853 4.220247 18 H 4.921725 4.221659 2.772050 2.140887 3.453308 19 H 4.880923 4.665127 3.488065 2.138116 2.704294 6 7 8 9 10 6 C 0.000000 7 H 2.184645 0.000000 8 H 1.089342 2.460486 0.000000 9 C 3.676181 5.307086 4.572955 0.000000 10 C 4.218869 4.574663 5.306065 2.943356 0.000000 11 H 3.439480 2.492362 4.304767 4.660509 2.639763 12 H 2.133130 4.308888 2.496022 2.637260 4.657212 13 S 3.070231 4.067108 3.646919 3.737649 4.176875 14 O 3.256373 3.444481 3.935532 4.318857 3.732529 15 O 4.035852 5.364109 4.622056 3.468324 4.519970 16 H 4.876830 4.764338 5.936465 4.023607 1.080354 17 H 4.920560 5.562605 6.004295 2.701971 1.080359 18 H 4.601370 6.004045 5.560177 1.080677 2.701404 19 H 4.046217 5.939424 4.765185 1.080446 4.023604 11 12 13 14 15 11 H 0.000000 12 H 5.010303 0.000000 13 S 4.162079 3.281365 0.000000 14 O 3.156528 4.169896 1.412065 0.000000 15 O 5.208318 3.475767 1.410906 2.615334 0.000000 16 H 2.438345 5.611745 4.816039 4.083055 5.289542 17 H 3.720017 4.923663 4.624323 4.411833 4.643056 18 H 4.927029 3.717891 4.384737 4.805563 3.995440 19 H 5.615741 2.438274 4.120191 4.967551 3.631141 16 17 18 19 16 H 0.000000 17 H 1.801420 0.000000 18 H 3.724848 2.083924 0.000000 19 H 5.103873 3.724893 1.801102 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): 1.2341161 0.9587251 0.8439846 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 340.7843987497 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805781567925E-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 0.000875171 0.000223104 0.000626585 2 6 0.001601516 0.000401808 0.001175903 3 6 0.000928207 0.000251948 0.000628950 4 6 0.000793067 0.000217217 0.000578263 5 6 0.001050773 0.000274638 0.000805207 6 6 0.000557197 0.000181714 0.000399636 7 1 0.000072500 0.000017795 0.000054544 8 1 0.000023502 0.000009495 0.000010383 9 6 0.000105569 0.000089835 -0.000020769 10 6 -0.000036404 0.000051016 -0.000004721 11 1 0.000199018 0.000033991 0.000177831 12 1 0.000110427 0.000027448 0.000082404 13 16 -0.002464627 -0.000922357 -0.002475832 14 8 -0.002900339 -0.000403249 -0.002152922 15 8 -0.000800651 -0.000470882 0.000211494 16 1 -0.000004880 -0.000000117 -0.000004544 17 1 -0.000074479 0.000010298 -0.000047051 18 1 -0.000027459 0.000003860 -0.000026185 19 1 -0.000008107 0.000002438 -0.000019177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900339 RMS 0.000808794 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 = 0.005083109 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.79667 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518348 2.088853 0.631673 2 6 0 1.318164 1.503416 -0.281924 3 6 0 1.599936 0.055729 -0.270302 4 6 0 0.937109 -0.755624 0.785522 5 6 0 0.024506 -0.047064 1.701412 6 6 0 -0.147132 1.289911 1.652331 7 1 0 0.322461 3.159249 0.623794 8 1 0 -0.791396 1.814418 2.356890 9 6 0 1.154339 -2.072940 0.936204 10 6 0 2.425086 -0.478348 -1.185966 11 1 0 1.788029 2.080866 -1.079304 12 1 0 -0.474734 -0.659479 2.453496 13 16 0 -1.703039 -0.178485 -0.574694 14 8 0 -1.105782 0.761757 -1.441580 15 8 0 -1.926413 -1.571175 -0.586780 16 1 0 2.907366 0.101803 -1.959258 17 1 0 2.671127 -1.529296 -1.232151 18 1 0 1.818136 -2.646884 0.305472 19 1 0 0.674343 -2.672044 1.696500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347999 0.000000 3 C 2.473253 1.474899 0.000000 4 C 2.879250 2.527431 1.487414 0.000000 5 C 2.439337 2.830400 2.525906 1.474366 0.000000 6 C 1.457023 2.435984 2.876103 2.472073 1.348840 7 H 1.088201 2.133901 3.473210 3.966129 3.395656 8 H 2.183373 3.392684 3.964037 3.473045 2.135524 9 C 4.221107 3.781666 2.487056 1.343583 2.442589 10 C 3.678312 2.443349 1.343336 2.485503 3.779649 11 H 2.130632 1.090888 2.188845 3.499617 3.920520 12 H 3.443629 3.921112 3.497835 2.187391 1.090836 13 S 3.395689 3.470183 3.325229 3.025501 2.860479 14 O 2.949129 2.787539 3.031711 3.381691 3.436589 15 O 4.566978 4.480326 3.896422 3.278428 3.371175 16 H 4.045824 2.702504 2.136368 3.485816 4.661925 17 H 4.604270 3.454096 2.141240 2.770631 4.219883 18 H 4.921692 4.221373 2.771867 2.140916 3.453233 19 H 4.881018 4.665097 3.487948 2.138128 2.704225 6 7 8 9 10 6 C 0.000000 7 H 2.184681 0.000000 8 H 1.089306 2.460258 0.000000 9 C 3.676333 5.307111 4.573378 0.000000 10 C 4.218883 4.574754 5.306068 2.942980 0.000000 11 H 3.439809 2.492256 4.304863 4.660251 2.639469 12 H 2.132911 4.308830 2.495952 2.637029 4.656978 13 S 3.088150 4.084053 3.660183 3.746516 4.183896 14 O 3.281804 3.471831 3.954150 4.335610 3.751030 15 O 4.045401 5.375856 4.627710 3.473079 4.526460 16 H 4.877000 4.764647 5.936583 4.023222 1.080346 17 H 4.920442 5.562663 6.004224 2.701474 1.080352 18 H 4.601592 6.004128 5.560682 1.080676 2.700986 19 H 4.046462 5.939571 4.765800 1.080449 4.023185 11 12 13 14 15 11 H 0.000000 12 H 5.011014 0.000000 13 S 4.188896 3.303032 0.000000 14 O 3.200849 4.194013 1.411475 0.000000 15 O 5.232309 3.490249 1.410542 2.616618 0.000000 16 H 2.438017 5.611643 4.821972 4.099864 5.296033 17 H 3.719744 4.923110 4.624962 4.422423 4.642804 18 H 4.926472 3.717665 4.389346 4.818747 3.996862 19 H 5.615651 2.437999 4.126513 4.980701 3.631696 16 17 18 19 16 H 0.000000 17 H 1.801382 0.000000 18 H 3.724339 2.083478 0.000000 19 H 5.103448 3.724247 1.801070 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): 1.2318486 0.9501072 0.8380656 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 340.2989702935 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849415060117E-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=1.97D-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=7.36D-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 0.000867603 0.000213803 0.000623702 2 6 0.001422252 0.000347344 0.001040277 3 6 0.000825239 0.000222354 0.000555164 4 6 0.000703932 0.000191972 0.000506588 5 6 0.000913360 0.000237498 0.000688790 6 6 0.000571242 0.000176951 0.000402332 7 1 0.000076702 0.000018007 0.000057668 8 1 0.000029760 0.000010338 0.000015741 9 6 0.000141469 0.000093056 0.000023745 10 6 0.000012633 0.000068778 0.000025185 11 1 0.000172660 0.000028729 0.000153951 12 1 0.000090859 0.000022726 0.000067656 13 16 -0.002324346 -0.000832158 -0.002274910 14 8 -0.002688245 -0.000400911 -0.001990682 15 8 -0.000736162 -0.000422119 0.000172836 16 1 0.000000521 0.000002787 -0.000000301 17 1 -0.000060004 0.000012098 -0.000037970 18 1 -0.000016938 0.000004754 -0.000017317 19 1 -0.000002537 0.000003992 -0.000012453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688245 RMS 0.000744748 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 = 0.004782304 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.10176 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527174 2.091028 0.637992 2 6 0 1.331899 1.506734 -0.271767 3 6 0 1.607643 0.058005 -0.264650 4 6 0 0.943844 -0.753529 0.790372 5 6 0 0.033313 -0.044727 1.707983 6 6 0 -0.141278 1.291571 1.656544 7 1 0 0.332034 3.161614 0.630948 8 1 0 -0.787597 1.815878 2.359315 9 6 0 1.155980 -2.072167 0.936675 10 6 0 2.425644 -0.477636 -1.185822 11 1 0 1.808869 2.085639 -1.063839 12 1 0 -0.464815 -0.656980 2.460907 13 16 0 -1.711776 -0.181526 -0.583049 14 8 0 -1.125610 0.758868 -1.456453 15 8 0 -1.931900 -1.574444 -0.585570 16 1 0 2.907828 0.102366 -1.959276 17 1 0 2.665384 -1.529814 -1.236742 18 1 0 1.816970 -2.646758 0.303595 19 1 0 0.674278 -2.671783 1.695491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.472925 1.474755 0.000000 4 C 2.878947 2.527353 1.487376 0.000000 5 C 2.439309 2.830683 2.525936 1.474272 0.000000 6 C 1.457191 2.436171 2.876003 2.471877 1.348636 7 H 1.088248 2.133836 3.472991 3.965863 3.395564 8 H 2.183411 3.392702 3.963898 3.472941 2.135410 9 C 4.220995 3.781509 2.486928 1.343582 2.442501 10 C 3.678114 2.443255 1.343352 2.485396 3.779520 11 H 2.130493 1.090876 2.188721 3.499606 3.920977 12 H 3.443633 3.921396 3.497849 2.187311 1.090816 13 S 3.415896 3.494436 3.343247 3.043976 2.883207 14 O 2.982121 2.828804 3.063049 3.408548 3.464466 15 O 4.580375 4.499390 3.911041 3.291963 3.385629 16 H 4.045750 2.702496 2.136400 3.485736 4.661895 17 H 4.604027 3.453980 2.141249 2.770471 4.219560 18 H 4.921586 4.221117 2.771725 2.140939 3.453159 19 H 4.881015 4.665037 3.487845 2.138131 2.704148 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 1.089272 2.460047 0.000000 9 C 3.676387 5.307054 4.573651 0.000000 10 C 4.218794 4.574713 5.305952 2.942716 0.000000 11 H 3.440073 2.492202 4.304927 4.660008 2.639256 12 H 2.132727 4.308755 2.495903 2.636857 4.656775 13 S 3.106808 4.102138 3.674403 3.756076 4.191571 14 O 3.308085 3.500737 3.973865 4.352869 3.770091 15 O 4.055545 5.388466 4.634227 3.478500 4.533374 16 H 4.877029 4.764765 5.936541 4.022946 1.080339 17 H 4.920230 5.562579 6.004028 2.701146 1.080346 18 H 4.601700 6.004114 5.561013 1.080673 2.700729 19 H 4.046581 5.939604 4.766218 1.080452 4.022876 11 12 13 14 15 11 H 0.000000 12 H 5.011530 0.000000 13 S 4.214990 3.323648 0.000000 14 O 3.244323 4.217461 1.410945 0.000000 15 O 5.255312 3.503584 1.410206 2.617802 0.000000 16 H 2.437805 5.611537 4.828596 4.117335 5.302992 17 H 3.719545 4.922661 4.626524 4.433730 4.643385 18 H 4.926005 3.717493 4.394947 4.832683 3.999312 19 H 5.615538 2.437791 4.133567 4.994367 3.633118 16 17 18 19 16 H 0.000000 17 H 1.801345 0.000000 18 H 3.724008 2.083268 0.000000 19 H 5.103133 3.723786 1.801040 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): 1.2296894 0.9414184 0.8320627 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 339.8136230662 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000396 0.000136 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889378981054E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=6.49D-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=1.97D-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=7.25D-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 0.000849252 0.000204204 0.000613865 2 6 0.001260781 0.000299993 0.000917970 3 6 0.000732305 0.000196693 0.000489702 4 6 0.000625079 0.000170530 0.000444074 5 6 0.000796231 0.000205868 0.000591341 6 6 0.000577018 0.000171616 0.000402714 7 1 0.000078857 0.000017705 0.000059367 8 1 0.000034609 0.000011010 0.000020217 9 6 0.000171168 0.000093832 0.000059002 10 6 0.000053646 0.000079848 0.000049291 11 1 0.000149565 0.000024383 0.000132420 12 1 0.000074664 0.000018796 0.000055382 13 16 -0.002193579 -0.000750212 -0.002094693 14 8 -0.002483347 -0.000394925 -0.001833955 15 8 -0.000678070 -0.000377393 0.000137313 16 1 0.000005050 0.000004749 0.000003098 17 1 -0.000047419 0.000012935 -0.000030101 18 1 -0.000008194 0.000005351 -0.000010193 19 1 0.000002385 0.000005015 -0.000006812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483347 RMS 0.000686107 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 = 0.004475893 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 = 6.40685 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536561 2.093267 0.644718 2 6 0 1.345153 1.509888 -0.261983 3 6 0 1.615119 0.060187 -0.259223 4 6 0 0.950380 -0.751522 0.795022 5 6 0 0.041705 -0.042488 1.714159 6 6 0 -0.134860 1.293309 1.661119 7 1 0 0.342653 3.164127 0.638866 8 1 0 -0.782829 1.817468 2.362430 9 6 0 1.158060 -2.071280 0.937526 10 6 0 2.426628 -0.476754 -1.185384 11 1 0 1.828481 2.090065 -1.049239 12 1 0 -0.455877 -0.654664 2.467478 13 16 0 -1.720779 -0.184521 -0.591441 14 8 0 -1.145540 0.755794 -1.471398 15 8 0 -1.937423 -1.577657 -0.584535 16 1 0 2.908846 0.103182 -1.958856 17 1 0 2.660535 -1.530015 -1.240712 18 1 0 1.816646 -2.646425 0.302454 19 1 0 0.674829 -2.671321 1.695035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347686 0.000000 3 C 2.472611 1.474626 0.000000 4 C 2.878656 2.527268 1.487340 0.000000 5 C 2.439269 2.830899 2.525947 1.474189 0.000000 6 C 1.457330 2.436323 2.875887 2.471680 1.348459 7 H 1.088291 2.133786 3.472776 3.965605 3.395468 8 H 2.183436 3.392707 3.963742 3.472822 2.135309 9 C 4.220835 3.781349 2.486818 1.343578 2.442418 10 C 3.677856 2.443154 1.343364 2.485319 3.779391 11 H 2.130388 1.090863 2.188619 3.499568 3.921316 12 H 3.443619 3.921601 3.497846 2.187247 1.090796 13 S 3.436858 3.518453 3.361319 3.062493 2.905567 14 O 3.015998 2.869651 3.094265 3.435337 3.492074 15 O 4.594272 4.517995 3.925418 3.305311 3.399659 16 H 4.045586 2.702468 2.136430 3.485678 4.661841 17 H 4.603725 3.453861 2.141252 2.770360 4.219274 18 H 4.921426 4.220881 2.771614 2.140957 3.453088 19 H 4.880941 4.664952 3.487751 2.138126 2.704067 6 7 8 9 10 6 C 0.000000 7 H 2.184715 0.000000 8 H 1.089240 2.459853 0.000000 9 C 3.676369 5.306937 4.573812 0.000000 10 C 4.218640 4.574588 5.305756 2.942537 0.000000 11 H 3.440286 2.492186 4.304966 4.659775 2.639105 12 H 2.132572 4.308670 2.495870 2.636730 4.656595 13 S 3.126203 4.121269 3.689589 3.766340 4.199899 14 O 3.335125 3.531006 3.994615 4.370565 3.789639 15 O 4.066280 5.401849 4.641611 3.484587 4.540699 16 H 4.876963 4.764755 5.936392 4.022756 1.080333 17 H 4.919961 5.562406 6.003752 2.700949 1.080340 18 H 4.601722 6.004027 5.561215 1.080668 2.700595 19 H 4.046609 5.939553 4.766488 1.080454 4.022653 11 12 13 14 15 11 H 0.000000 12 H 5.011898 0.000000 13 S 4.240350 3.343351 0.000000 14 O 3.286837 4.240256 1.410467 0.000000 15 O 5.277326 3.515917 1.409897 2.618892 0.000000 16 H 2.437683 5.611428 4.835910 4.135404 5.310395 17 H 3.719403 4.922290 4.629020 4.445711 4.644788 18 H 4.925602 3.717364 4.401523 4.847287 4.002755 19 H 5.615404 2.437636 4.141388 5.008509 3.635437 16 17 18 19 16 H 0.000000 17 H 1.801311 0.000000 18 H 3.723810 2.083238 0.000000 19 H 5.102903 3.723469 1.801013 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): 1.2276287 0.9326780 0.8259866 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 339.3289715288 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926013002595E-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=1.95D-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 0.000821315 0.000193835 0.000597152 2 6 0.001115925 0.000259206 0.000808657 3 6 0.000649512 0.000174457 0.000432251 4 6 0.000556467 0.000152219 0.000390555 5 6 0.000698150 0.000179475 0.000511346 6 6 0.000575220 0.000165213 0.000400309 7 1 0.000079135 0.000016931 0.000059683 8 1 0.000038149 0.000011440 0.000023774 9 6 0.000194172 0.000092697 0.000085832 10 6 0.000086417 0.000085750 0.000067909 11 1 0.000129402 0.000020804 0.000113298 12 1 0.000061669 0.000015664 0.000045428 13 16 -0.002071409 -0.000676171 -0.001932869 14 8 -0.002285518 -0.000385492 -0.001683524 15 8 -0.000625849 -0.000336416 0.000104754 16 1 0.000008616 0.000005972 0.000005682 17 1 -0.000036674 0.000013078 -0.000023392 18 1 -0.000001243 0.000005712 -0.000004647 19 1 0.000006545 0.000005627 -0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285518 RMS 0.000632305 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 = 0.004187017 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.71195 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546419 2.095556 0.651793 2 6 0 1.357920 1.512887 -0.252580 3 6 0 1.622368 0.062284 -0.254011 4 6 0 0.956743 -0.749593 0.799497 5 6 0 0.049756 -0.040336 1.720012 6 6 0 -0.127918 1.295121 1.666050 7 1 0 0.354153 3.166760 0.647439 8 1 0 -0.777147 1.819185 2.366217 9 6 0 1.160561 -2.070295 0.938727 10 6 0 2.428015 -0.475734 -1.184667 11 1 0 1.846890 2.094164 -1.035511 12 1 0 -0.447762 -0.652513 2.473343 13 16 0 -1.730054 -0.187465 -0.599884 14 8 0 -1.165487 0.752552 -1.486354 15 8 0 -1.942990 -1.580805 -0.583689 16 1 0 2.910380 0.104198 -1.958040 17 1 0 2.656551 -1.529946 -1.244077 18 1 0 1.817096 -2.645909 0.301968 19 1 0 0.675994 -2.670688 1.695104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347564 0.000000 3 C 2.472316 1.474512 0.000000 4 C 2.878377 2.527177 1.487306 0.000000 5 C 2.439222 2.831063 2.525947 1.474116 0.000000 6 C 1.457444 2.436448 2.875764 2.471489 1.348305 7 H 1.088330 2.133748 3.472571 3.965357 3.395370 8 H 2.183451 3.392703 3.963580 3.472694 2.135221 9 C 4.220642 3.781185 2.486721 1.343571 2.442341 10 C 3.677570 2.443052 1.343373 2.485266 3.779265 11 H 2.130310 1.090850 2.188535 3.499509 3.921567 12 H 3.443592 3.921748 3.497833 2.187195 1.090776 13 S 3.458498 3.542230 3.379458 3.081092 2.927675 14 O 3.050567 2.909964 3.125264 3.461995 3.519413 15 O 4.608601 4.536140 3.939569 3.318519 3.413373 16 H 4.045374 2.702430 2.136457 3.485638 4.661773 17 H 4.603395 3.453743 2.141252 2.770287 4.219021 18 H 4.921229 4.220657 2.771523 2.140972 3.453021 19 H 4.880817 4.664847 3.487665 2.138116 2.703987 6 7 8 9 10 6 C 0.000000 7 H 2.184718 0.000000 8 H 1.089209 2.459674 0.000000 9 C 3.676303 5.306778 4.573893 0.000000 10 C 4.218448 4.574415 5.305515 2.942425 0.000000 11 H 3.440460 2.492197 4.304990 4.659547 2.639001 12 H 2.132440 4.308577 2.495848 2.636638 4.656435 13 S 3.146324 4.141323 3.705729 3.777304 4.208872 14 O 3.362823 3.562412 4.016319 4.388619 3.809587 15 O 4.077592 5.415895 4.649846 3.491330 4.548411 16 H 4.876841 4.764672 5.936181 4.022629 1.080326 17 H 4.919665 5.562186 6.003431 2.700850 1.080334 18 H 4.601686 6.003888 5.561321 1.080662 2.700548 19 H 4.046574 5.939443 4.766652 1.080456 4.022497 11 12 13 14 15 11 H 0.000000 12 H 5.012157 0.000000 13 S 4.264988 3.362330 0.000000 14 O 3.328303 4.262457 1.410034 0.000000 15 O 5.298370 3.527446 1.409610 2.619898 0.000000 16 H 2.437629 5.611318 4.843891 4.153979 5.318203 17 H 3.719304 4.921977 4.632444 4.458303 4.646986 18 H 4.925243 3.717269 4.409031 4.862451 4.007129 19 H 5.615253 2.437523 4.149992 5.023077 3.638657 16 17 18 19 16 H 0.000000 17 H 1.801278 0.000000 18 H 3.723707 2.083341 0.000000 19 H 5.102739 3.723262 1.800988 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): 1.2256562 0.9239033 0.8198481 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 338.8455468231 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959615688328E-02 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=2.02D-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=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-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=3.22D-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 0.000785316 0.000182524 0.000574200 2 6 0.000986468 0.000224299 0.000711696 3 6 0.000576573 0.000155172 0.000382332 4 6 0.000497657 0.000136472 0.000345528 5 6 0.000617465 0.000157791 0.000446993 6 6 0.000566844 0.000157601 0.000395022 7 1 0.000077772 0.000015786 0.000058737 8 1 0.000040521 0.000011594 0.000026440 9 6 0.000210485 0.000090118 0.000105231 10 6 0.000111216 0.000087816 0.000081570 11 1 0.000111838 0.000017859 0.000096543 12 1 0.000051584 0.000013258 0.000037613 13 16 -0.001957038 -0.000609524 -0.001787159 14 8 -0.002095259 -0.000373028 -0.001540445 15 8 -0.000578905 -0.000298929 0.000074965 16 1 0.000011217 0.000006641 0.000007523 17 1 -0.000027668 0.000012740 -0.000017763 18 1 0.000004001 0.000005882 -0.000000495 19 1 0.000009913 0.000005928 0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095259 RMS 0.000582862 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 = 0.003929136 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.01706 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556649 2.097882 0.659155 2 6 0 1.370201 1.515738 -0.243557 3 6 0 1.629406 0.064303 -0.248996 4 6 0 0.962968 -0.747730 0.803833 5 6 0 0.057554 -0.038257 1.725626 6 6 0 -0.120493 1.297000 1.671325 7 1 0 0.366349 3.169478 0.656542 8 1 0 -0.770616 1.821019 2.370649 9 6 0 1.163457 -2.069227 0.940243 10 6 0 2.429772 -0.474605 -1.183694 11 1 0 1.864136 2.097957 -1.022644 12 1 0 -0.440285 -0.650498 2.478663 13 16 0 -1.739606 -0.190354 -0.608393 14 8 0 -1.185367 0.749156 -1.501266 15 8 0 -1.948613 -1.583883 -0.583049 16 1 0 2.912372 0.105369 -1.956881 17 1 0 2.653381 -1.529649 -1.246862 18 1 0 1.818227 -2.645239 0.302040 19 1 0 0.677750 -2.669910 1.695660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.472042 1.474409 0.000000 4 C 2.878112 2.527083 1.487274 0.000000 5 C 2.439169 2.831187 2.525939 1.474051 0.000000 6 C 1.457539 2.436552 2.875642 2.471305 1.348169 7 H 1.088365 2.133718 3.472380 3.965118 3.395270 8 H 2.183460 3.392693 3.963420 3.472564 2.135142 9 C 4.220429 3.781018 2.486634 1.343562 2.442271 10 C 3.677278 2.442952 1.343379 2.485231 3.779148 11 H 2.130251 1.090838 2.188465 3.499436 3.921751 12 H 3.443556 3.921852 3.497812 2.187151 1.090756 13 S 3.480731 3.565776 3.397684 3.099831 2.949671 14 O 3.085628 2.949645 3.155970 3.488479 3.546506 15 O 4.623289 4.553837 3.953521 3.331651 3.426901 16 H 4.045143 2.702390 2.136483 3.485612 4.661702 17 H 4.603061 3.453629 2.141248 2.770243 4.218797 18 H 4.921007 4.220442 2.771446 2.140983 3.452958 19 H 4.880660 4.664729 3.487586 2.138102 2.703912 6 7 8 9 10 6 C 0.000000 7 H 2.184714 0.000000 8 H 1.089179 2.459511 0.000000 9 C 3.676206 5.306590 4.573917 0.000000 10 C 4.218242 4.574224 5.305255 2.942360 0.000000 11 H 3.440603 2.492225 4.305003 4.659324 2.638931 12 H 2.132325 4.308480 2.495834 2.636573 4.656289 13 S 3.167154 4.162160 3.722802 3.788959 4.218469 14 O 3.391080 3.594707 4.038890 4.406951 3.829840 15 O 4.089464 5.430477 4.658902 3.498708 4.556482 16 H 4.876692 4.764553 5.935939 4.022548 1.080320 17 H 4.919363 5.561947 6.003093 2.700823 1.080328 18 H 4.601611 6.003712 5.561359 1.080656 2.700563 19 H 4.046499 5.939292 4.766741 1.080456 4.022390 11 12 13 14 15 11 H 0.000000 12 H 5.012336 0.000000 13 S 4.288931 3.380811 0.000000 14 O 3.368651 4.284159 1.409639 0.000000 15 O 5.318481 3.538410 1.409344 2.620828 0.000000 16 H 2.437622 5.611212 4.852501 4.172949 5.326365 17 H 3.719235 4.921709 4.636776 4.471427 4.649940 18 H 4.924916 3.717198 4.417412 4.878054 4.012349 19 H 5.615090 2.437442 4.159383 5.038011 3.642768 16 17 18 19 16 H 0.000000 17 H 1.801246 0.000000 18 H 3.723670 2.083536 0.000000 19 H 5.102623 3.723137 1.800964 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): 1.2237617 0.9151094 0.8136578 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 338.3637569897 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000477 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990450909956E-02 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=2.04D-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=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-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 0.000743049 0.000170361 0.000546045 2 6 0.000871080 0.000194542 0.000626180 3 6 0.000512850 0.000138392 0.000339298 4 6 0.000447863 0.000122822 0.000308231 5 6 0.000552251 0.000140109 0.000396320 6 6 0.000553054 0.000148911 0.000387089 7 1 0.000075037 0.000014402 0.000056717 8 1 0.000041888 0.000011488 0.000028293 9 6 0.000220533 0.000086464 0.000118278 10 6 0.000128716 0.000087150 0.000090971 11 1 0.000096569 0.000015427 0.000082024 12 1 0.000044039 0.000011457 0.000031721 13 16 -0.001849725 -0.000549627 -0.001655486 14 8 -0.001913445 -0.000358087 -0.001405833 15 8 -0.000536639 -0.000264718 0.000047785 16 1 0.000012914 0.000006906 0.000008709 17 1 -0.000020246 0.000012106 -0.000013099 18 1 0.000007704 0.000005895 0.000002457 19 1 0.000012508 0.000005998 0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913445 RMS 0.000537391 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 = 0.003706852 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 = 7.32217 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567149 2.100225 0.666738 2 6 0 1.382003 1.518450 -0.234905 3 6 0 1.636252 0.066252 -0.244154 4 6 0 0.969098 -0.745922 0.808070 5 6 0 0.065201 -0.036235 1.731093 6 6 0 -0.112628 1.298935 1.676930 7 1 0 0.379051 3.172245 0.666041 8 1 0 -0.763307 1.822957 2.375691 9 6 0 1.166711 -2.068093 0.942039 10 6 0 2.431863 -0.473391 -1.182488 11 1 0 1.880267 2.101470 -1.010613 12 1 0 -0.433238 -0.648589 2.483614 13 16 0 -1.749443 -0.193187 -0.616984 14 8 0 -1.205102 0.745623 -1.516092 15 8 0 -1.954302 -1.586887 -0.582633 16 1 0 2.914749 0.106654 -1.955433 17 1 0 2.650969 -1.529162 -1.249103 18 1 0 1.819931 -2.644446 0.302570 19 1 0 0.680065 -2.669012 1.696661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347370 0.000000 3 C 2.471791 1.474316 0.000000 4 C 2.877862 2.526988 1.487245 0.000000 5 C 2.439112 2.831283 2.525927 1.473994 0.000000 6 C 1.457618 2.436641 2.875526 2.471131 1.348049 7 H 1.088397 2.133694 3.472204 3.964890 3.395170 8 H 2.183463 3.392681 3.963266 3.472434 2.135070 9 C 4.220205 3.780851 2.486554 1.343553 2.442207 10 C 3.676995 2.442858 1.343385 2.485211 3.779041 11 H 2.130207 1.090826 2.188404 3.499353 3.921887 12 H 3.443514 3.921926 3.497786 2.187114 1.090736 13 S 3.503467 3.589100 3.416027 3.118776 2.971706 14 O 3.120988 2.988614 3.186324 3.514766 3.573399 15 O 4.638257 4.571101 3.967305 3.344778 3.440384 16 H 4.044914 2.702350 2.136507 3.485598 4.661632 17 H 4.602738 3.453522 2.141242 2.770219 4.218601 18 H 4.920771 4.220233 2.771377 2.140991 3.452900 19 H 4.880483 4.664601 3.487511 2.138086 2.703841 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 1.089151 2.459362 0.000000 9 C 3.676091 5.306384 4.573903 0.000000 10 C 4.218038 4.574031 5.304994 2.942328 0.000000 11 H 3.440723 2.492263 4.305009 4.659105 2.638884 12 H 2.132224 4.308382 2.495823 2.636528 4.656157 13 S 3.188672 4.183631 3.740775 3.801287 4.228667 14 O 3.419801 3.627636 4.062241 4.425483 3.850299 15 O 4.101872 5.445462 4.668745 3.506694 4.564881 16 H 4.876536 4.764424 5.935690 4.022500 1.080313 17 H 4.919072 5.561710 6.002758 2.700846 1.080323 18 H 4.601511 6.003510 5.561352 1.080648 2.700618 19 H 4.046400 5.939113 4.766779 1.080456 4.022319 11 12 13 14 15 11 H 0.000000 12 H 5.012459 0.000000 13 S 4.312213 3.399043 0.000000 14 O 3.407834 4.305491 1.409278 0.000000 15 O 5.337701 3.549072 1.409094 2.621687 0.000000 16 H 2.437648 5.611109 4.861691 4.192193 5.334821 17 H 3.719186 4.921475 4.641985 4.484999 4.653604 18 H 4.924612 3.717145 4.426589 4.893968 4.018314 19 H 5.614919 2.437385 4.169553 5.053253 3.647748 16 17 18 19 16 H 0.000000 17 H 1.801215 0.000000 18 H 3.723675 2.083788 0.000000 19 H 5.102542 3.723070 1.800942 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): 1.2219348 0.9063087 0.8074255 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 337.8838781124 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101875506324E-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=7.26D-05 Max=7.99D-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 0.000696318 0.000157582 0.000513998 2 6 0.000768412 0.000169218 0.000551034 3 6 0.000457463 0.000123699 0.000302412 4 6 0.000406063 0.000110886 0.000277758 5 6 0.000500402 0.000125667 0.000357274 6 6 0.000535130 0.000139466 0.000376976 7 1 0.000071230 0.000012914 0.000053851 8 1 0.000042435 0.000011161 0.000029446 9 6 0.000225050 0.000082028 0.000126084 10 6 0.000139850 0.000084629 0.000096847 11 1 0.000083283 0.000013414 0.000069528 12 1 0.000038627 0.000010120 0.000027514 13 16 -0.001748739 -0.000495868 -0.001536128 14 8 -0.001741129 -0.000341296 -0.001280602 15 8 -0.000498487 -0.000233494 0.000023107 16 1 0.000013820 0.000006895 0.000009350 17 1 -0.000014214 0.000011294 -0.000009272 18 1 0.000010075 0.000005782 0.000004404 19 1 0.000014410 0.000005904 0.000006419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748739 RMS 0.000495589 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 = 0.003519581 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.62729 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577821 2.102567 0.674475 2 6 0 1.393333 1.521033 -0.226613 3 6 0 1.642929 0.068140 -0.239459 4 6 0 0.975181 -0.744159 0.812253 5 6 0 0.072799 -0.034256 1.736509 6 6 0 -0.104362 1.300914 1.682850 7 1 0 0.392070 3.175024 0.675804 8 1 0 -0.755284 1.824980 2.381310 9 6 0 1.170285 -2.066907 0.944080 10 6 0 2.434246 -0.472112 -1.181074 11 1 0 1.895328 2.104725 -0.999388 12 1 0 -0.426404 -0.646752 2.488378 13 16 0 -1.759570 -0.195959 -0.625673 14 8 0 -1.224626 0.741967 -1.530802 15 8 0 -1.960066 -1.589810 -0.582456 16 1 0 2.917433 0.108020 -1.953755 17 1 0 2.649254 -1.528517 -1.250836 18 1 0 1.822092 -2.643562 0.303454 19 1 0 0.682896 -2.668018 1.698068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.471563 1.474233 0.000000 4 C 2.877625 2.526893 1.487217 0.000000 5 C 2.439052 2.831357 2.525914 1.473942 0.000000 6 C 1.457684 2.436717 2.875419 2.470967 1.347941 7 H 1.088425 2.133675 3.472043 3.964673 3.395071 8 H 2.183463 3.392668 3.963123 3.472308 2.135005 9 C 4.219978 3.780686 2.486480 1.343543 2.442149 10 C 3.676730 2.442770 1.343389 2.485203 3.778947 11 H 2.130175 1.090815 2.188351 3.499265 3.921988 12 H 3.443467 3.921978 3.497757 2.187081 1.090716 13 S 3.526614 3.612216 3.434517 3.137996 2.993933 14 O 3.156468 3.026806 3.216284 3.540851 3.600161 15 O 4.653428 4.587946 3.980957 3.357978 3.453967 16 H 4.044699 2.702315 2.136530 3.485592 4.661570 17 H 4.602437 3.453422 2.141235 2.770212 4.218431 18 H 4.920529 4.220031 2.771314 2.140997 3.452846 19 H 4.880294 4.664469 3.487440 2.138068 2.703775 6 7 8 9 10 6 C 0.000000 7 H 2.184691 0.000000 8 H 1.089123 2.459226 0.000000 9 C 3.675966 5.306170 4.573864 0.000000 10 C 4.217845 4.573848 5.304744 2.942320 0.000000 11 H 3.440825 2.492306 4.305011 4.658892 2.638851 12 H 2.132132 4.308282 2.495813 2.636497 4.656038 13 S 3.210860 4.205582 3.759618 3.814265 4.239436 14 O 3.448908 3.660953 4.086296 4.444143 3.870870 15 O 4.114795 5.460715 4.679337 3.515256 4.573573 16 H 4.876386 4.764299 5.935451 4.022472 1.080305 17 H 4.918800 5.561485 6.002441 2.700901 1.080318 18 H 4.601397 6.003295 5.561314 1.080641 2.700694 19 H 4.046286 5.938918 4.766782 1.080454 4.022274 11 12 13 14 15 11 H 0.000000 12 H 5.012542 0.000000 13 S 4.334869 3.417288 0.000000 14 O 3.445812 4.326604 1.408946 0.000000 15 O 5.356070 3.559705 1.408860 2.622483 0.000000 16 H 2.437693 5.611013 4.871402 4.211583 5.343509 17 H 3.719151 4.921270 4.648039 4.498936 4.657931 18 H 4.924327 3.717106 4.436478 4.910070 4.024916 19 H 5.614744 2.437346 4.180489 5.068751 3.653570 16 17 18 19 16 H 0.000000 17 H 1.801186 0.000000 18 H 3.723704 2.084068 0.000000 19 H 5.102485 3.723044 1.800920 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): 1.2201646 0.8975116 0.8011605 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 337.4060787284 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104474374983E-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=2.08D-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=1.46D-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 0.000646871 0.000144518 0.000479445 2 6 0.000677073 0.000147603 0.000485074 3 6 0.000409381 0.000110757 0.000270914 4 6 0.000371114 0.000100360 0.000253089 5 6 0.000459750 0.000113735 0.000327837 6 6 0.000514371 0.000129651 0.000365318 7 1 0.000066639 0.000011438 0.000050372 8 1 0.000042345 0.000010663 0.000030037 9 6 0.000224967 0.000077056 0.000129722 10 6 0.000145713 0.000080919 0.000099956 11 1 0.000071706 0.000011742 0.000058818 12 1 0.000034940 0.000009111 0.000024731 13 16 -0.001653391 -0.000447589 -0.001427653 14 8 -0.001579303 -0.000323255 -0.001165429 15 8 -0.000463943 -0.000205060 0.000000882 16 1 0.000014075 0.000006703 0.000009557 17 1 -0.000009368 0.000010392 -0.000006153 18 1 0.000011350 0.000005564 0.000005540 19 1 0.000015708 0.000005692 0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653391 RMS 0.000457217 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 = 0.003362467 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.93241 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588569 2.104891 0.682303 2 6 0 1.404193 1.523493 -0.218672 3 6 0 1.649458 0.069972 -0.234881 4 6 0 0.981261 -0.742433 0.816427 5 6 0 0.080452 -0.032306 1.741969 6 6 0 -0.095731 1.302927 1.689075 7 1 0 0.405224 3.177783 0.685699 8 1 0 -0.746608 1.827071 2.387477 9 6 0 1.174137 -2.065688 0.946332 10 6 0 2.436880 -0.470785 -1.179472 11 1 0 1.909355 2.107745 -0.988941 12 1 0 -0.419573 -0.644954 2.493136 13 16 0 -1.769989 -0.198668 -0.634475 14 8 0 -1.243877 0.738204 -1.545378 15 8 0 -1.965916 -1.592648 -0.582533 16 1 0 2.920344 0.109441 -1.951900 17 1 0 2.648179 -1.527741 -1.252092 18 1 0 1.824591 -2.642618 0.304594 19 1 0 0.686202 -2.666952 1.699841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 2.471357 1.474158 0.000000 4 C 2.877403 2.526801 1.487192 0.000000 5 C 2.438992 2.831416 2.525902 1.473895 0.000000 6 C 1.457739 2.436785 2.875321 2.470814 1.347844 7 H 1.088451 2.133659 3.471898 3.964467 3.394975 8 H 2.183460 3.392656 3.962990 3.472186 2.134945 9 C 4.219754 3.780526 2.486410 1.343532 2.442095 10 C 3.676488 2.442688 1.343393 2.485203 3.778867 11 H 2.130151 1.090804 2.188304 3.499176 3.922063 12 H 3.443416 3.922014 3.497726 2.187051 1.090695 13 S 3.550082 3.635128 3.453181 3.157558 3.016503 14 O 3.191905 3.064164 3.245816 3.566742 3.626869 15 O 4.668725 4.604385 3.994508 3.371321 3.467794 16 H 4.044504 2.702283 2.136553 3.485594 4.661517 17 H 4.602161 3.453330 2.141225 2.770216 4.218287 18 H 4.920290 4.219837 2.771254 2.141000 3.452796 19 H 4.880102 4.664336 3.487372 2.138049 2.703714 6 7 8 9 10 6 C 0.000000 7 H 2.184675 0.000000 8 H 1.089097 2.459103 0.000000 9 C 3.675840 5.305953 4.573809 0.000000 10 C 4.217670 4.573679 5.304513 2.942325 0.000000 11 H 3.440912 2.492351 4.305010 4.658688 2.638827 12 H 2.132048 4.308183 2.495801 2.636474 4.655933 13 S 3.233699 4.227863 3.779301 3.827870 4.250743 14 O 3.478338 3.694426 4.110991 4.462870 3.891467 15 O 4.128213 5.476105 4.690644 3.524361 4.582524 16 H 4.876250 4.764187 5.935231 4.022458 1.080298 17 H 4.918555 5.561280 6.002149 2.700972 1.080313 18 H 4.601277 6.003075 5.561257 1.080633 2.700779 19 H 4.046168 5.938717 4.766762 1.080451 4.022246 11 12 13 14 15 11 H 0.000000 12 H 5.012597 0.000000 13 S 4.356921 3.435804 0.000000 14 O 3.482548 4.347666 1.408639 0.000000 15 O 5.373621 3.570579 1.408640 2.623219 0.000000 16 H 2.437746 5.610927 4.881573 4.230997 5.352364 17 H 3.719122 4.921092 4.654900 4.513161 4.662873 18 H 4.924060 3.717075 4.446993 4.926241 4.032043 19 H 5.614569 2.437320 4.192175 5.084460 3.660203 16 17 18 19 16 H 0.000000 17 H 1.801158 0.000000 18 H 3.723743 2.084350 0.000000 19 H 5.102446 3.723044 1.800899 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): 1.2184405 0.8887276 0.7948722 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 336.9304619299 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000531 0.000157 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106861700630E-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=2.46D-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 0.000596319 0.000131498 0.000443726 2 6 0.000595697 0.000129068 0.000427123 3 6 0.000367545 0.000099284 0.000244018 4 6 0.000341847 0.000090998 0.000233236 5 6 0.000428218 0.000103683 0.000306103 6 6 0.000491966 0.000119826 0.000352788 7 1 0.000061549 0.000010064 0.000046510 8 1 0.000041803 0.000010055 0.000030206 9 6 0.000221251 0.000071735 0.000130173 10 6 0.000147422 0.000076507 0.000100995 11 1 0.000061574 0.000010342 0.000049638 12 1 0.000032586 0.000008318 0.000023097 13 16 -0.001563009 -0.000404172 -0.001328923 14 8 -0.001428793 -0.000304526 -0.001060643 15 8 -0.000432574 -0.000179211 -0.000018923 16 1 0.000013824 0.000006402 0.000009441 17 1 -0.000005499 0.000009456 -0.000003615 18 1 0.000011758 0.000005275 0.000006054 19 1 0.000016515 0.000005400 0.000008994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563009 RMS 0.000422072 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 = 0.003231962 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.23753 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599306 2.107179 0.690165 2 6 0 1.414580 1.525836 -0.211074 3 6 0 1.655856 0.071753 -0.230398 4 6 0 0.987381 -0.740738 0.820635 5 6 0 0.088255 -0.030373 1.747562 6 6 0 -0.086761 1.304961 1.695599 7 1 0 0.418345 3.180491 0.695608 8 1 0 -0.737323 1.829213 2.394172 9 6 0 1.178228 -2.064449 0.948765 10 6 0 2.439728 -0.469424 -1.177702 11 1 0 1.922371 2.110547 -0.979251 12 1 0 -0.412543 -0.643170 2.498062 13 16 0 -1.780695 -0.201309 -0.643401 14 8 0 -1.262806 0.734346 -1.559812 15 8 0 -1.971857 -1.595394 -0.582875 16 1 0 2.923403 0.110893 -1.949916 17 1 0 2.647694 -1.526856 -1.252899 18 1 0 1.827316 -2.641643 0.305896 19 1 0 0.689941 -2.665833 1.701945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347169 0.000000 3 C 2.471172 1.474091 0.000000 4 C 2.877196 2.526713 1.487168 0.000000 5 C 2.438932 2.831463 2.525892 1.473852 0.000000 6 C 1.457785 2.436845 2.875235 2.470673 1.347756 7 H 1.088473 2.133645 3.471767 3.964274 3.394880 8 H 2.183455 3.392644 3.962870 3.472070 2.134888 9 C 4.219538 3.780375 2.486345 1.343522 2.442045 10 C 3.676271 2.442613 1.343396 2.485211 3.778804 11 H 2.130132 1.090795 2.188262 3.499088 3.922120 12 H 3.443362 3.922038 3.497696 2.187023 1.090673 13 S 3.573782 3.657830 3.472034 3.177519 3.039555 14 O 3.227155 3.100637 3.274899 3.592456 3.653612 15 O 4.684074 4.620419 4.007982 3.384873 3.481995 16 H 4.044332 2.702255 2.136575 3.485600 4.661477 17 H 4.601913 3.453244 2.141215 2.770228 4.218170 18 H 4.920060 4.219656 2.771197 2.141002 3.452748 19 H 4.879913 4.664207 3.487308 2.138029 2.703656 6 7 8 9 10 6 C 0.000000 7 H 2.184657 0.000000 8 H 1.089071 2.458991 0.000000 9 C 3.675715 5.305742 4.573745 0.000000 10 C 4.217517 4.573528 5.304306 2.942337 0.000000 11 H 3.440988 2.492394 4.305008 4.658496 2.638805 12 H 2.131969 4.308084 2.495787 2.636457 4.655843 13 S 3.257173 4.250328 3.799802 3.842071 4.262550 14 O 3.508045 3.727843 4.136285 4.481613 3.912011 15 O 4.142111 5.491508 4.702639 3.533974 4.591700 16 H 4.876133 4.764089 5.935035 4.022450 1.080289 17 H 4.918340 5.561096 6.001888 2.701048 1.080308 18 H 4.601157 6.002859 5.561190 1.080625 2.700860 19 H 4.046048 5.938516 4.766729 1.080447 4.022229 11 12 13 14 15 11 H 0.000000 12 H 5.012632 0.000000 13 S 4.378375 3.454833 0.000000 14 O 3.518002 4.368848 1.408356 0.000000 15 O 5.390373 3.581950 1.408431 2.623898 0.000000 16 H 2.437801 5.610852 4.892136 4.250320 5.361323 17 H 3.719096 4.920940 4.662531 4.527608 4.668391 18 H 4.923814 3.717049 4.458043 4.942371 4.039588 19 H 5.614401 2.437302 4.204589 5.100342 3.667617 16 17 18 19 16 H 0.000000 17 H 1.801130 0.000000 18 H 3.723782 2.084613 0.000000 19 H 5.102416 3.723059 1.800877 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): 1.2167516 0.8799657 0.7885698 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 336.4571121270 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109056269685E-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 0.000546029 0.000118804 0.000408019 2 6 0.000522993 0.000113085 0.000376085 3 6 0.000330926 0.000089029 0.000220990 4 6 0.000317162 0.000082603 0.000217247 5 6 0.000403886 0.000095004 0.000290359 6 6 0.000468955 0.000110296 0.000339982 7 1 0.000056209 0.000008844 0.000042476 8 1 0.000040972 0.000009383 0.000030078 9 6 0.000214834 0.000066241 0.000128316 10 6 0.000146031 0.000071745 0.000100571 11 1 0.000052663 0.000009160 0.000041755 12 1 0.000031230 0.000007659 0.000022345 13 16 -0.001476963 -0.000365069 -0.001239032 14 8 -0.001290160 -0.000285591 -0.000966231 15 8 -0.000404020 -0.000155748 -0.000036310 16 1 0.000013204 0.000006039 0.000009095 17 1 -0.000002403 0.000008518 -0.000001537 18 1 0.000011507 0.000004941 0.000006110 19 1 0.000016947 0.000005057 0.000009680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476963 RMS 0.000389969 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 = 0.003125890 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.54265 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609948 2.109417 0.698010 2 6 0 1.424483 1.528064 -0.203817 3 6 0 1.662133 0.073486 -0.225986 4 6 0 0.993574 -0.739070 0.824913 5 6 0 0.096295 -0.028450 1.753371 6 6 0 -0.077475 1.307004 1.702419 7 1 0 0.431283 3.183121 0.705427 8 1 0 -0.727463 1.831392 2.401385 9 6 0 1.182520 -2.063206 0.951353 10 6 0 2.442754 -0.468041 -1.175777 11 1 0 1.934377 2.113142 -0.970306 12 1 0 -0.405134 -0.641374 2.503312 13 16 0 -1.791679 -0.203876 -0.652461 14 8 0 -1.281373 0.730408 -1.574106 15 8 0 -1.977895 -1.598039 -0.583493 16 1 0 2.926541 0.112359 -1.947847 17 1 0 2.647759 -1.525880 -1.253276 18 1 0 1.830161 -2.640666 0.307277 19 1 0 0.694076 -2.664680 1.704352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471007 1.474030 0.000000 4 C 2.877004 2.526631 1.487147 0.000000 5 C 2.438873 2.831502 2.525885 1.473813 0.000000 6 C 1.457825 2.436900 2.875161 2.470543 1.347676 7 H 1.088493 2.133632 3.471650 3.964093 3.394789 8 H 2.183450 3.392633 3.962762 3.471961 2.134833 9 C 4.219337 3.780236 2.486285 1.343512 2.441997 10 C 3.676077 2.442543 1.343399 2.485223 3.778758 11 H 2.130118 1.090786 2.188224 3.499004 3.922165 12 H 3.443306 3.922054 3.497669 2.186996 1.090651 13 S 3.597625 3.680298 3.491078 3.197921 3.063208 14 O 3.262096 3.136176 3.303513 3.618016 3.680480 15 O 4.699406 4.636039 4.021395 3.398687 3.496686 16 H 4.044181 2.702228 2.136596 3.485611 4.661451 17 H 4.601692 3.453164 2.141204 2.770246 4.218079 18 H 4.919845 4.219491 2.771142 2.141003 3.452702 19 H 4.879734 4.664087 3.487247 2.138010 2.703601 6 7 8 9 10 6 C 0.000000 7 H 2.184638 0.000000 8 H 1.089046 2.458890 0.000000 9 C 3.675596 5.305543 4.573678 0.000000 10 C 4.217386 4.573393 5.304126 2.942350 0.000000 11 H 3.441056 2.492434 4.305006 4.658320 2.638782 12 H 2.131894 4.307987 2.495769 2.636442 4.655770 13 S 3.281267 4.272841 3.821105 3.856836 4.274817 14 O 3.538000 3.761019 4.162152 4.500332 3.932437 15 O 4.156474 5.506810 4.715303 3.544060 4.601069 16 H 4.876036 4.764006 5.934866 4.022444 1.080281 17 H 4.918157 5.560933 6.001662 2.701117 1.080304 18 H 4.601043 6.002656 5.561118 1.080617 2.700929 19 H 4.045933 5.938325 4.766687 1.080442 4.022218 11 12 13 14 15 11 H 0.000000 12 H 5.012653 0.000000 13 S 4.399215 3.474595 0.000000 14 O 3.552123 4.390320 1.408094 0.000000 15 O 5.406327 3.594044 1.408235 2.624523 0.000000 16 H 2.437849 5.610792 4.903022 4.269450 5.370327 17 H 3.719068 4.920818 4.670897 4.542229 4.674451 18 H 4.923593 3.717026 4.469538 4.958365 4.047448 19 H 5.614243 2.437287 4.217713 5.116376 3.675784 16 17 18 19 16 H 0.000000 17 H 1.801104 0.000000 18 H 3.723812 2.084835 0.000000 19 H 5.102391 3.723077 1.800856 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): 1.2150872 0.8712357 0.7822633 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 335.9861382910 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000553 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111075809190E-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=2.13D-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 0.000497098 0.000106654 0.000373277 2 6 0.000457833 0.000099213 0.000330997 3 6 0.000298615 0.000079805 0.000201166 4 6 0.000296049 0.000075015 0.000204272 5 6 0.000385032 0.000087319 0.000279057 6 6 0.000446202 0.000101277 0.000327428 7 1 0.000050818 0.000007792 0.000038430 8 1 0.000039987 0.000008688 0.000029757 9 6 0.000206557 0.000060731 0.000124882 10 6 0.000142466 0.000066868 0.000099183 11 1 0.000044769 0.000008148 0.000034962 12 1 0.000030597 0.000007084 0.000022226 13 16 -0.001394653 -0.000329782 -0.001157133 14 8 -0.001163682 -0.000266878 -0.000881908 15 8 -0.000377981 -0.000134467 -0.000051338 16 1 0.000012339 0.000005649 0.000008615 17 1 0.000000077 0.000007604 0.000000171 18 1 0.000010782 0.000004597 0.000005866 19 1 0.000017094 0.000004685 0.000010089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394653 RMS 0.000360715 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 = 0.003049969 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.84777 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620424 2.111591 0.705793 2 6 0 1.433880 1.530178 -0.196903 3 6 0 1.668292 0.075171 -0.221631 4 6 0 0.999868 -0.737428 0.829293 5 6 0 0.104646 -0.026530 1.759467 6 6 0 -0.067887 1.309048 1.709538 7 1 0 0.443904 3.185654 0.715062 8 1 0 -0.717049 1.833594 2.409115 9 6 0 1.186977 -2.061973 0.954072 10 6 0 2.445926 -0.466646 -1.173708 11 1 0 1.945359 2.115539 -0.962107 12 1 0 -0.397188 -0.639551 2.509025 13 16 0 -1.802919 -0.206365 -0.661660 14 8 0 -1.299546 0.726404 -1.588268 15 8 0 -1.984033 -1.600577 -0.584392 16 1 0 2.929694 0.113825 -1.945725 17 1 0 2.648343 -1.524829 -1.253235 18 1 0 1.833031 -2.639710 0.308664 19 1 0 0.698575 -2.663511 1.707037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470859 1.473976 0.000000 4 C 2.876828 2.526555 1.487128 0.000000 5 C 2.438815 2.831534 2.525882 1.473777 0.000000 6 C 1.457859 2.436949 2.875097 2.470424 1.347602 7 H 1.088511 2.133620 3.471544 3.963926 3.394702 8 H 2.183443 3.392623 3.962667 3.471858 2.134781 9 C 4.219154 3.780113 2.486228 1.343503 2.441952 10 C 3.675906 2.442476 1.343403 2.485241 3.778731 11 H 2.130107 1.090777 2.188189 3.498927 3.922199 12 H 3.443249 3.922063 3.497644 2.186971 1.090628 13 S 3.621525 3.702492 3.510299 3.218786 3.087556 14 O 3.296626 3.170736 3.331646 3.643448 3.707559 15 O 4.714655 4.651226 4.034750 3.412799 3.511962 16 H 4.044050 2.702201 2.136616 3.485625 4.661442 17 H 4.601498 3.453089 2.141193 2.770269 4.218016 18 H 4.919653 4.219346 2.771089 2.141002 3.452658 19 H 4.879569 4.663978 3.487190 2.137992 2.703547 6 7 8 9 10 6 C 0.000000 7 H 2.184619 0.000000 8 H 1.089022 2.458799 0.000000 9 C 3.675486 5.305362 4.573610 0.000000 10 C 4.217280 4.573274 5.303974 2.942358 0.000000 11 H 3.441115 2.492470 4.305003 4.658164 2.638754 12 H 2.131820 4.307891 2.495745 2.636426 4.655718 13 S 3.305964 4.295273 3.843203 3.872126 4.287497 14 O 3.568191 3.793792 4.188586 4.518998 3.952694 15 O 4.171289 5.521908 4.728623 3.554584 4.610600 16 H 4.875961 4.763935 5.934726 4.022435 1.080272 17 H 4.918006 5.560790 6.001473 2.701169 1.080300 18 H 4.600938 6.002474 5.561048 1.080609 2.700977 19 H 4.045825 5.938148 4.766641 1.080436 4.022207 11 12 13 14 15 11 H 0.000000 12 H 5.012664 0.000000 13 S 4.419400 3.495279 0.000000 14 O 3.584855 4.412244 1.407851 0.000000 15 O 5.421468 3.607060 1.408049 2.625096 0.000000 16 H 2.437884 5.610750 4.914160 4.288298 5.379323 17 H 3.719035 4.920728 4.679962 4.556986 4.681025 18 H 4.923400 3.717001 4.481387 4.974144 4.055530 19 H 5.614100 2.437272 4.231521 5.132549 3.684680 16 17 18 19 16 H 0.000000 17 H 1.801079 0.000000 18 H 3.723828 2.084999 0.000000 19 H 5.102368 3.723090 1.800834 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): 1.2134374 0.8625483 0.7759637 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 335.5177044366 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112936998361E-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=2.15D-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 0.000450365 0.000095181 0.000340218 2 6 0.000399216 0.000087097 0.000291028 3 6 0.000269840 0.000071482 0.000183975 4 6 0.000277661 0.000068115 0.000193589 5 6 0.000370231 0.000080374 0.000270939 6 6 0.000424283 0.000092886 0.000315438 7 1 0.000045547 0.000006908 0.000034513 8 1 0.000038963 0.000007998 0.000029316 9 6 0.000197099 0.000055326 0.000120452 10 6 0.000137488 0.000062035 0.000097210 11 1 0.000037725 0.000007262 0.000029093 12 1 0.000030460 0.000006572 0.000022504 13 16 -0.001315544 -0.000297849 -0.001082465 14 8 -0.001049318 -0.000248720 -0.000807125 15 8 -0.000354202 -0.000115214 -0.000064081 16 1 0.000011331 0.000005246 0.000008070 17 1 0.000002085 0.000006727 0.000001590 18 1 0.000009726 0.000004272 0.000005446 19 1 0.000017044 0.000004303 0.000010291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315544 RMS 0.000334105 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003008395 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.15289 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630671 2.113689 0.713479 2 6 0 1.442744 1.532178 -0.190340 3 6 0 1.674330 0.076808 -0.217320 4 6 0 1.006278 -0.735813 0.833799 5 6 0 0.113369 -0.024612 1.765910 6 6 0 -0.058007 1.311084 1.716963 7 1 0 0.456094 3.188070 0.724442 8 1 0 -0.706088 1.835809 2.417372 9 6 0 1.191568 -2.060762 0.956903 10 6 0 2.449220 -0.465247 -1.171502 11 1 0 1.955287 2.117744 -0.954663 12 1 0 -0.388574 -0.637689 2.515316 13 16 0 -1.814388 -0.208769 -0.671001 14 8 0 -1.317306 0.722349 -1.602315 15 8 0 -1.990270 -1.602997 -0.585574 16 1 0 2.932810 0.115279 -1.943577 17 1 0 2.649425 -1.523713 -1.252780 18 1 0 1.835843 -2.638795 0.309997 19 1 0 0.703409 -2.662340 1.709984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 2.470728 1.473927 0.000000 4 C 2.876668 2.526488 1.487110 0.000000 5 C 2.438759 2.831562 2.525883 1.473745 0.000000 6 C 1.457887 2.436994 2.875044 2.470317 1.347534 7 H 1.088527 2.133608 3.471450 3.963775 3.394619 8 H 2.183436 3.392614 3.962584 3.471762 2.134731 9 C 4.218993 3.780009 2.486175 1.343494 2.441907 10 C 3.675757 2.442412 1.343407 2.485261 3.778723 11 H 2.130098 1.090769 2.188157 3.498857 3.922227 12 H 3.443190 3.922068 3.497624 2.186947 1.090605 13 S 3.645395 3.724357 3.529665 3.240117 3.112667 14 O 3.330667 3.204275 3.359289 3.668778 3.734932 15 O 4.729760 4.665953 4.048042 3.427233 3.527899 16 H 4.043938 2.702173 2.136636 3.485642 4.661449 17 H 4.601330 3.453017 2.141181 2.770295 4.217983 18 H 4.919486 4.219227 2.771038 2.141002 3.452615 19 H 4.879423 4.663885 3.487136 2.137975 2.703495 6 7 8 9 10 6 C 0.000000 7 H 2.184600 0.000000 8 H 1.088998 2.458717 0.000000 9 C 3.675387 5.305204 4.573546 0.000000 10 C 4.217199 4.573169 5.303852 2.942358 0.000000 11 H 3.441168 2.492502 4.304999 4.658032 2.638718 12 H 2.131749 4.307798 2.495715 2.636406 4.655689 13 S 3.331246 4.317506 3.866093 3.887894 4.300539 14 O 3.598618 3.826033 4.215598 4.537593 3.972745 15 O 4.186548 5.536710 4.742593 3.565511 4.620266 16 H 4.875909 4.763874 5.934617 4.022420 1.080263 17 H 4.917890 5.560666 6.001322 2.701198 1.080296 18 H 4.600844 6.002318 5.560982 1.080602 2.700997 19 H 4.045725 5.937992 4.766594 1.080428 4.022193 11 12 13 14 15 11 H 0.000000 12 H 5.012668 0.000000 13 S 4.438871 3.517035 0.000000 14 O 3.616137 4.434763 1.407627 0.000000 15 O 5.435767 3.621155 1.407873 2.625619 0.000000 16 H 2.437903 5.610729 4.925479 4.306795 5.388261 17 H 3.718994 4.920674 4.689688 4.571862 4.688093 18 H 4.923241 3.716973 4.493503 4.989646 4.063749 19 H 5.613977 2.437252 4.245987 5.148857 3.694279 16 17 18 19 16 H 0.000000 17 H 1.801055 0.000000 18 H 3.723823 2.085089 0.000000 19 H 5.102343 3.723093 1.800812 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): 1.2117933 0.8539156 0.7696823 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 335.0520455705 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114655383952E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000406381 0.000084458 0.000309325 2 6 0.000346345 0.000076473 0.000255517 3 6 0.000243965 0.000063949 0.000168932 4 6 0.000261333 0.000061805 0.000184622 5 6 0.000358288 0.000073997 0.000264938 6 6 0.000403584 0.000085182 0.000304171 7 1 0.000040503 0.000006158 0.000030815 8 1 0.000037971 0.000007329 0.000028794 9 6 0.000186974 0.000050130 0.000115446 10 6 0.000131685 0.000057347 0.000094918 11 1 0.000031391 0.000006458 0.000024022 12 1 0.000030653 0.000006120 0.000022983 13 16 -0.001239108 -0.000268851 -0.001014244 14 8 -0.000946775 -0.000231400 -0.000741156 15 8 -0.000332484 -0.000097824 -0.000074670 16 1 0.000010251 0.000004839 0.000007507 17 1 0.000003733 0.000005906 0.000002784 18 1 0.000008445 0.000003995 0.000004951 19 1 0.000016864 0.000003928 0.000010343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239108 RMS 0.000309914 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 = 0.003013161 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 = 9.45800 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640633 2.115703 0.721039 2 6 0 1.451045 1.534060 -0.184135 3 6 0 1.680238 0.078394 -0.213047 4 6 0 1.012813 -0.734226 0.838449 5 6 0 0.122508 -0.022693 1.772747 6 6 0 -0.047843 1.313102 1.724701 7 1 0 0.467760 3.190356 0.733508 8 1 0 -0.694582 1.838025 2.426166 9 6 0 1.196260 -2.059583 0.959831 10 6 0 2.452611 -0.463852 -1.169166 11 1 0 1.964122 2.119760 -0.947987 12 1 0 -0.379191 -0.635779 2.522276 13 16 0 -1.826045 -0.211082 -0.680481 14 8 0 -1.334645 0.718255 -1.616266 15 8 0 -1.996604 -1.605290 -0.587034 16 1 0 2.935846 0.116712 -1.941421 17 1 0 2.650993 -1.522544 -1.251913 18 1 0 1.838524 -2.637939 0.311226 19 1 0 0.708553 -2.661178 1.713178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.470612 1.473883 0.000000 4 C 2.876525 2.526430 1.487095 0.000000 5 C 2.438705 2.831586 2.525890 1.473714 0.000000 6 C 1.457911 2.437036 2.875002 2.470220 1.347471 7 H 1.088541 2.133597 3.471366 3.963640 3.394540 8 H 2.183429 3.392607 3.962514 3.471674 2.134682 9 C 4.218857 3.779927 2.486126 1.343487 2.441863 10 C 3.675628 2.442350 1.343411 2.485284 3.778737 11 H 2.130091 1.090762 2.188128 3.498797 3.922250 12 H 3.443131 3.922069 3.497611 2.186925 1.090582 13 S 3.669153 3.745824 3.549127 3.261892 3.138578 14 O 3.364160 3.236758 3.386438 3.694034 3.762672 15 O 4.744667 4.680185 4.061258 3.441998 3.544547 16 H 4.043843 2.702141 2.136656 3.485661 4.661475 17 H 4.601187 3.452949 2.141170 2.770324 4.217980 18 H 4.919350 4.219135 2.770989 2.141001 3.452574 19 H 4.879298 4.663809 3.487086 2.137959 2.703442 6 7 8 9 10 6 C 0.000000 7 H 2.184581 0.000000 8 H 1.088976 2.458644 0.000000 9 C 3.675300 5.305073 4.573486 0.000000 10 C 4.217144 4.573078 5.303760 2.942346 0.000000 11 H 3.441216 2.492530 4.304997 4.657928 2.638672 12 H 2.131679 4.307706 2.495679 2.636380 4.655685 13 S 3.357088 4.339434 3.889769 3.904089 4.313885 14 O 3.629292 3.857640 4.243209 4.556110 3.992566 15 O 4.202238 5.551139 4.757211 3.576808 4.630040 16 H 4.875880 4.763821 5.934539 4.022397 1.080254 17 H 4.917808 5.560560 6.001213 2.701198 1.080292 18 H 4.600763 6.002195 5.560922 1.080596 2.700985 19 H 4.045636 5.937861 4.766547 1.080420 4.022174 11 12 13 14 15 11 H 0.000000 12 H 5.012668 0.000000 13 S 4.457550 3.539972 0.000000 14 O 3.645912 4.458007 1.407421 0.000000 15 O 5.449187 3.636453 1.407707 2.626093 0.000000 16 H 2.437901 5.610731 4.936905 4.324890 5.397103 17 H 3.718943 4.920658 4.700035 4.586854 4.695643 18 H 4.923118 3.716941 4.505795 5.004824 4.072032 19 H 5.613878 2.437226 4.261075 5.165309 3.704558 16 17 18 19 16 H 0.000000 17 H 1.801033 0.000000 18 H 3.723793 2.085094 0.000000 19 H 5.102313 3.723080 1.800790 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): 1.2101474 0.8453505 0.7634313 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 334.5894634436 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116245251501E-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 0.000365454 0.000074488 0.000280855 2 6 0.000298565 0.000067112 0.000223927 3 6 0.000220519 0.000057134 0.000155663 4 6 0.000246512 0.000056016 0.000176883 5 6 0.000348257 0.000068083 0.000260211 6 6 0.000384279 0.000078183 0.000293641 7 1 0.000035767 0.000005511 0.000027397 8 1 0.000037061 0.000006690 0.000028206 9 6 0.000176570 0.000045227 0.000110171 10 6 0.000125470 0.000052867 0.000092473 11 1 0.000025656 0.000005699 0.000019661 12 1 0.000031049 0.000005736 0.000023496 13 16 -0.001164884 -0.000242409 -0.000951664 14 8 -0.000855499 -0.000215104 -0.000683156 15 8 -0.000312652 -0.000082178 -0.000083262 16 1 0.000009162 0.000004436 0.000006972 17 1 0.000005090 0.000005154 0.000003789 18 1 0.000007025 0.000003785 0.000004464 19 1 0.000016597 0.000003570 0.000010274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164884 RMS 0.000287897 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 = 0.003069602 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 = 9.76311 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650266 2.117623 0.728453 2 6 0 1.458750 1.535824 -0.178299 3 6 0 1.686002 0.079925 -0.208809 4 6 0 1.019473 -0.732672 0.843253 5 6 0 0.132093 -0.020777 1.780011 6 6 0 -0.037400 1.315098 1.732760 7 1 0 0.478829 3.192503 0.742219 8 1 0 -0.682528 1.840238 2.435511 9 6 0 1.201027 -2.058446 0.962841 10 6 0 2.456081 -0.462467 -1.166700 11 1 0 1.971824 2.121587 -0.942096 12 1 0 -0.368964 -0.633819 2.529971 13 16 0 -1.837843 -0.213298 -0.690090 14 8 0 -1.351565 0.714135 -1.630145 15 8 0 -2.003035 -1.607446 -0.588769 16 1 0 2.938769 0.118115 -1.939271 17 1 0 2.653034 -1.521329 -1.250633 18 1 0 1.841017 -2.637155 0.312315 19 1 0 0.713982 -2.660037 1.716605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.470510 1.473844 0.000000 4 C 2.876400 2.526382 1.487081 0.000000 5 C 2.438654 2.831608 2.525902 1.473687 0.000000 6 C 1.457932 2.437074 2.874971 2.470134 1.347413 7 H 1.088553 2.133585 3.471292 3.963522 3.394467 8 H 2.183423 3.392601 3.962457 3.471593 2.134634 9 C 4.218747 3.779867 2.486080 1.343481 2.441820 10 C 3.675519 2.442289 1.343416 2.485310 3.778772 11 H 2.130085 1.090756 2.188102 3.498748 3.922270 12 H 3.443071 3.922068 3.497604 2.186904 1.090560 13 S 3.692715 3.766813 3.568626 3.284074 3.165297 14 O 3.397070 3.268164 3.413096 3.719243 3.790843 15 O 4.759329 4.693888 4.074381 3.457090 3.561938 16 H 4.043763 2.702105 2.136675 3.485681 4.661521 17 H 4.601069 3.452883 2.141159 2.770354 4.218009 18 H 4.919245 4.219074 2.770943 2.141001 3.452534 19 H 4.879195 4.663753 3.487039 2.137945 2.703389 6 7 8 9 10 6 C 0.000000 7 H 2.184563 0.000000 8 H 1.088954 2.458579 0.000000 9 C 3.675225 5.304971 4.573432 0.000000 10 C 4.217115 4.572998 5.303701 2.942321 0.000000 11 H 3.441259 2.492551 4.304994 4.657852 2.638615 12 H 2.131610 4.307616 2.495637 2.636348 4.655708 13 S 3.383458 4.360958 3.914223 3.920648 4.327472 14 O 3.660234 3.888542 4.271449 4.574550 4.012148 15 O 4.218350 5.565131 4.772476 3.588441 4.639902 16 H 4.875875 4.763775 5.934494 4.022364 1.080245 17 H 4.917763 5.560471 6.001147 2.701163 1.080288 18 H 4.600698 6.002107 5.560871 1.080590 2.700936 19 H 4.045558 5.937757 4.766502 1.080410 4.022148 11 12 13 14 15 11 H 0.000000 12 H 5.012664 0.000000 13 S 4.475350 3.564160 0.000000 14 O 3.674132 4.482081 1.407232 0.000000 15 O 5.461687 3.653037 1.407551 2.626521 0.000000 16 H 2.437876 5.610760 4.948364 4.342552 5.405815 17 H 3.718882 4.920682 4.710958 4.601971 4.703664 18 H 4.923037 3.716903 4.518175 5.019649 4.080317 19 H 5.613804 2.437190 4.276742 5.181917 3.715492 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.723737 2.085006 0.000000 19 H 5.102278 3.723048 1.800767 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): 1.2084943 0.8368665 0.7572228 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 334.1303129415 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117719499098E-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 0.000327708 0.000065245 0.000254900 2 6 0.000255368 0.000058853 0.000195831 3 6 0.000199147 0.000050990 0.000143856 4 6 0.000232811 0.000050697 0.000170020 5 6 0.000339394 0.000062577 0.000256089 6 6 0.000366361 0.000071861 0.000283716 7 1 0.000031377 0.000004927 0.000024292 8 1 0.000036254 0.000006084 0.000027544 9 6 0.000166116 0.000040652 0.000104805 10 6 0.000119113 0.000048625 0.000089962 11 1 0.000020438 0.000004947 0.000015950 12 1 0.000031558 0.000005432 0.000023916 13 16 -0.001092424 -0.000218175 -0.000893916 14 8 -0.000774771 -0.000199978 -0.000632196 15 8 -0.000294566 -0.000068158 -0.000090042 16 1 0.000008094 0.000004033 0.000006482 17 1 0.000006215 0.000004493 0.000004643 18 1 0.000005526 0.000003660 0.000004038 19 1 0.000016279 0.000003236 0.000010110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092424 RMS 0.000267801 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 = 0.003185182 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06822 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659536 2.119445 0.735705 2 6 0 1.465832 1.537466 -0.172838 3 6 0 1.691608 0.081400 -0.204606 4 6 0 1.026252 -0.731153 0.848215 5 6 0 0.142141 -0.018864 1.787720 6 6 0 -0.026685 1.317065 1.741143 7 1 0 0.489245 3.194504 0.750547 8 1 0 -0.669923 1.842440 2.445417 9 6 0 1.205842 -2.057358 0.965921 10 6 0 2.459612 -0.461098 -1.164109 11 1 0 1.978358 2.123227 -0.936998 12 1 0 -0.357844 -0.631809 2.538443 13 16 0 -1.849725 -0.215414 -0.699816 14 8 0 -1.368081 0.710000 -1.643980 15 8 0 -2.009561 -1.609455 -0.590768 16 1 0 2.941551 0.119485 -1.937134 17 1 0 2.655542 -1.520075 -1.248938 18 1 0 1.843270 -2.636453 0.313237 19 1 0 0.719674 -2.658925 1.720257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470422 1.473809 0.000000 4 C 2.876290 2.526343 1.487069 0.000000 5 C 2.438605 2.831626 2.525919 1.473661 0.000000 6 C 1.457949 2.437110 2.874950 2.470059 1.347360 7 H 1.088564 2.133574 3.471226 3.963420 3.394399 8 H 2.183416 3.392598 3.962413 3.471519 2.134588 9 C 4.218664 3.779831 2.486038 1.343476 2.441776 10 C 3.675428 2.442228 1.343421 2.485337 3.778828 11 H 2.130080 1.090752 2.188077 3.498710 3.922287 12 H 3.443011 3.922065 3.497605 2.186884 1.090538 13 S 3.716002 3.787243 3.588088 3.306604 3.192804 14 O 3.429383 3.298487 3.439278 3.744434 3.819500 15 O 4.773709 4.707029 4.087390 3.472498 3.580084 16 H 4.043699 2.702065 2.136694 3.485703 4.661585 17 H 4.600973 3.452819 2.141149 2.770386 4.218070 18 H 4.919174 4.219043 2.770900 2.141002 3.452494 19 H 4.879116 4.663717 3.486995 2.137932 2.703335 6 7 8 9 10 6 C 0.000000 7 H 2.184546 0.000000 8 H 1.088934 2.458523 0.000000 9 C 3.675163 5.304899 4.573382 0.000000 10 C 4.217111 4.572929 5.303674 2.942280 0.000000 11 H 3.441298 2.492568 4.304993 4.657807 2.638546 12 H 2.131541 4.307529 2.495588 2.636309 4.655759 13 S 3.410315 4.381994 3.939440 3.937503 4.341234 14 O 3.691467 3.918696 4.300350 4.592922 4.031499 15 O 4.234870 5.578636 4.788385 3.600376 4.649833 16 H 4.875894 4.763735 5.934482 4.022320 1.080236 17 H 4.917752 5.560399 6.001124 2.701093 1.080285 18 H 4.600647 6.002057 5.560829 1.080584 2.700851 19 H 4.045490 5.937682 4.766459 1.080400 4.022113 11 12 13 14 15 11 H 0.000000 12 H 5.012659 0.000000 13 S 4.492184 3.589626 0.000000 14 O 3.700769 4.507072 1.407060 0.000000 15 O 5.473233 3.670956 1.407406 2.626904 0.000000 16 H 2.437826 5.610815 4.959783 4.359769 5.414374 17 H 3.718808 4.920749 4.722405 4.617233 4.712150 18 H 4.922996 3.716859 4.530554 5.034106 4.088551 19 H 5.613757 2.437144 4.292937 5.198699 3.727056 16 17 18 19 16 H 0.000000 17 H 1.800992 0.000000 18 H 3.723652 2.084820 0.000000 19 H 5.102236 3.722994 1.800744 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): 1.2068309 0.8284768 0.7510683 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 333.6749760030 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119089548912E-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=2.19D-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=1.20D-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 0.000293104 0.000056674 0.000231412 2 6 0.000216359 0.000051552 0.000170892 3 6 0.000179571 0.000045466 0.000133260 4 6 0.000219907 0.000045818 0.000163746 5 6 0.000331125 0.000057414 0.000252051 6 6 0.000349724 0.000066188 0.000274209 7 1 0.000027349 0.000004373 0.000021513 8 1 0.000035551 0.000005511 0.000026791 9 6 0.000155777 0.000036441 0.000099465 10 6 0.000112792 0.000044643 0.000087431 11 1 0.000015673 0.000004174 0.000012845 12 1 0.000032114 0.000005220 0.000024147 13 16 -0.001021373 -0.000195838 -0.000840168 14 8 -0.000703708 -0.000186078 -0.000587366 15 8 -0.000278089 -0.000055684 -0.000095205 16 1 0.000007073 0.000003631 0.000006052 17 1 0.000007137 0.000003939 0.000005358 18 1 0.000003988 0.000003622 0.000003704 19 1 0.000015925 0.000002934 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021373 RMS 0.000249370 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 = 0.003366419 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.37334 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668415 2.121162 0.742788 2 6 0 1.472267 1.538984 -0.167757 3 6 0 1.697042 0.082815 -0.200439 4 6 0 1.033139 -0.729673 0.853334 5 6 0 0.152656 -0.016958 1.795882 6 6 0 -0.015703 1.319000 1.749851 7 1 0 0.498972 3.196354 0.758478 8 1 0 -0.656766 1.844628 2.455887 9 6 0 1.210678 -2.056324 0.969062 10 6 0 2.463191 -0.459749 -1.161394 11 1 0 1.983695 2.124680 -0.932696 12 1 0 -0.345805 -0.629751 2.547711 13 16 0 -1.861631 -0.217424 -0.709641 14 8 0 -1.384221 0.705858 -1.657801 15 8 0 -2.016183 -1.611311 -0.593021 16 1 0 2.944176 0.120817 -1.935014 17 1 0 2.658507 -1.518787 -1.246830 18 1 0 1.845244 -2.635839 0.313973 19 1 0 0.725604 -2.657849 1.724120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470347 1.473778 0.000000 4 C 2.876196 2.526314 1.487058 0.000000 5 C 2.438559 2.831643 2.525941 1.473638 0.000000 6 C 1.457964 2.437143 2.874940 2.469994 1.347310 7 H 1.088574 2.133562 3.471170 3.963334 3.394335 8 H 2.183411 3.392596 3.962382 3.471452 2.134543 9 C 4.218607 3.779818 2.486000 1.343472 2.441733 10 C 3.675355 2.442167 1.343426 2.485365 3.778904 11 H 2.130075 1.090748 2.188055 3.498684 3.922302 12 H 3.442951 3.922061 3.497614 2.186866 1.090517 13 S 3.738940 3.807031 3.607435 3.329411 3.221054 14 O 3.461103 3.327741 3.465007 3.769639 3.848686 15 O 4.787777 4.719586 4.100271 3.488207 3.598984 16 H 4.043649 2.702020 2.136712 3.485726 4.661669 17 H 4.600900 3.452757 2.141140 2.770418 4.218161 18 H 4.919133 4.219043 2.770860 2.141004 3.452456 19 H 4.879060 4.663701 3.486955 2.137922 2.703280 6 7 8 9 10 6 C 0.000000 7 H 2.184530 0.000000 8 H 1.088914 2.458474 0.000000 9 C 3.675113 5.304856 4.573339 0.000000 10 C 4.217133 4.572871 5.303679 2.942224 0.000000 11 H 3.441333 2.492580 4.304992 4.657792 2.638464 12 H 2.131473 4.307445 2.495533 2.636263 4.655837 13 S 3.437608 4.402465 3.965391 3.954577 4.355099 14 O 3.723021 3.948087 4.329945 4.611243 4.050635 15 O 4.251787 5.591618 4.804932 3.612585 4.659821 16 H 4.875937 4.763701 5.934503 4.022265 1.080227 17 H 4.917777 5.560342 6.001143 2.700987 1.080283 18 H 4.600611 6.002042 5.560795 1.080580 2.700729 19 H 4.045432 5.937635 4.766417 1.080390 4.022070 11 12 13 14 15 11 H 0.000000 12 H 5.012653 0.000000 13 S 4.507964 3.616363 0.000000 14 O 3.725815 4.533045 1.406904 0.000000 15 O 5.483797 3.690232 1.407270 2.627243 0.000000 16 H 2.437752 5.610896 4.971090 4.376545 5.422765 17 H 3.718724 4.920856 4.734318 4.632666 4.721097 18 H 4.922997 3.716809 4.542845 5.048196 4.096696 19 H 5.613737 2.437088 4.309600 5.215676 3.739222 16 17 18 19 16 H 0.000000 17 H 1.800974 0.000000 18 H 3.723540 2.084540 0.000000 19 H 5.102187 3.722919 1.800720 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): 1.2051562 0.8201943 0.7449786 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 333.2238339529 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120365318781E-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=2.20D-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 0.000261524 0.000048723 0.000210265 2 6 0.000181204 0.000045093 0.000148812 3 6 0.000161605 0.000040526 0.000123671 4 6 0.000207598 0.000041339 0.000157856 5 6 0.000323036 0.000052575 0.000247725 6 6 0.000334156 0.000061115 0.000264883 7 1 0.000023679 0.000003824 0.000019051 8 1 0.000034935 0.000004967 0.000025923 9 6 0.000145620 0.000032601 0.000094193 10 6 0.000106583 0.000040927 0.000084876 11 1 0.000011314 0.000003358 0.000010313 12 1 0.000032666 0.000005105 0.000024125 13 16 -0.000951412 -0.000175144 -0.000789666 14 8 -0.000641375 -0.000173414 -0.000547749 15 8 -0.000263108 -0.000044670 -0.000098940 16 1 0.000006110 0.000003227 0.000005682 17 1 0.000007880 0.000003508 0.000005953 18 1 0.000002442 0.000003678 0.000003485 19 1 0.000015544 0.000002664 0.000009539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951412 RMS 0.000232358 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 = 0.003636025 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.67845 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676887 2.122774 0.749699 2 6 0 1.478040 1.540377 -0.163053 3 6 0 1.702290 0.084169 -0.196309 4 6 0 1.040119 -0.728234 0.858605 5 6 0 0.163635 -0.015061 1.804494 6 6 0 -0.004464 1.320897 1.758881 7 1 0 0.507987 3.198051 0.766008 8 1 0 -0.643060 1.846799 2.466919 9 6 0 1.215513 -2.055349 0.972253 10 6 0 2.466805 -0.458421 -1.158559 11 1 0 1.987822 2.125947 -0.929183 12 1 0 -0.332842 -0.627648 2.557773 13 16 0 -1.873495 -0.219326 -0.719543 14 8 0 -1.400022 0.701714 -1.671642 15 8 0 -2.022907 -1.613007 -0.595517 16 1 0 2.946631 0.122109 -1.932914 17 1 0 2.661917 -1.517469 -1.244315 18 1 0 1.846906 -2.635318 0.314512 19 1 0 0.731747 -2.656812 1.728183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.470282 1.473750 0.000000 4 C 2.876117 2.526294 1.487049 0.000000 5 C 2.438516 2.831658 2.525969 1.473616 0.000000 6 C 1.457976 2.437174 2.874939 2.469938 1.347265 7 H 1.088584 2.133551 3.471121 3.963264 3.394278 8 H 2.183407 3.392596 3.962362 3.471392 2.134499 9 C 4.218573 3.779826 2.485965 1.343470 2.441689 10 C 3.675298 2.442106 1.343432 2.485394 3.779000 11 H 2.130071 1.090745 2.188034 3.498668 3.922316 12 H 3.442893 3.922056 3.497630 2.186850 1.090497 13 S 3.761456 3.826098 3.626585 3.352415 3.249982 14 O 3.492256 3.355956 3.490317 3.794890 3.878441 15 O 4.801515 4.731542 4.113012 3.504201 3.618625 16 H 4.043613 2.701972 2.136731 3.485749 4.661769 17 H 4.600848 3.452697 2.141131 2.770450 4.218279 18 H 4.919123 4.219071 2.770823 2.141007 3.452418 19 H 4.879025 4.663703 3.486919 2.137913 2.703224 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 1.088896 2.458432 0.000000 9 C 3.675073 5.304841 4.573300 0.000000 10 C 4.217179 4.572823 5.303714 2.942154 0.000000 11 H 3.441365 2.492587 4.304993 4.657806 2.638370 12 H 2.131406 4.307365 2.495472 2.636211 4.655941 13 S 3.465278 4.422306 3.992040 3.971790 4.368993 14 O 3.754924 3.976724 4.360263 4.629535 4.069585 15 O 4.269086 5.604057 4.822110 3.625042 4.669861 16 H 4.876003 4.763673 5.934556 4.022199 1.080219 17 H 4.917835 5.560301 6.001202 2.700847 1.080280 18 H 4.600588 6.002062 5.560770 1.080576 2.700572 19 H 4.045383 5.937615 4.766376 1.080379 4.022018 11 12 13 14 15 11 H 0.000000 12 H 5.012648 0.000000 13 S 4.522612 3.644330 0.000000 14 O 3.749290 4.560047 1.406764 0.000000 15 O 5.493365 3.710861 1.407143 2.627539 0.000000 16 H 2.437654 5.611003 4.982214 4.392903 5.430982 17 H 3.718628 4.921000 4.746633 4.648304 4.730501 18 H 4.923036 3.716754 4.554961 5.061930 4.104720 19 H 5.613743 2.437022 4.326660 5.232872 3.751963 16 17 18 19 16 H 0.000000 17 H 1.800957 0.000000 18 H 3.723402 2.084172 0.000000 19 H 5.102132 3.722823 1.800697 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): 1.2034719 0.8120302 0.7389628 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 332.7772399170 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000562 0.000124 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121555264743E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.83D-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 0.000232774 0.000041324 0.000191277 2 6 0.000149626 0.000039376 0.000129340 3 6 0.000145090 0.000036131 0.000114931 4 6 0.000195715 0.000037229 0.000152168 5 6 0.000314791 0.000048034 0.000242844 6 6 0.000319451 0.000056600 0.000255515 7 1 0.000020352 0.000003260 0.000016894 8 1 0.000034391 0.000004451 0.000024923 9 6 0.000135684 0.000029131 0.000089001 10 6 0.000100528 0.000037484 0.000082285 11 1 0.000007326 0.000002482 0.000008318 12 1 0.000033174 0.000005088 0.000023812 13 16 -0.000882306 -0.000155838 -0.000741759 14 8 -0.000586815 -0.000161983 -0.000512469 15 8 -0.000249509 -0.000035048 -0.000101430 16 1 0.000005216 0.000002827 0.000005378 17 1 0.000008459 0.000003206 0.000006435 18 1 0.000000915 0.000003820 0.000003390 19 1 0.000015140 0.000002429 0.000009147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882306 RMS 0.000216542 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 = 0.004034356 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.98356 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684941 2.124278 0.756437 2 6 0 1.483144 1.541646 -0.158720 3 6 0 1.707342 0.085460 -0.192218 4 6 0 1.047178 -0.726840 0.864021 5 6 0 0.175065 -0.013177 1.813542 6 6 0 0.007022 1.322757 1.768224 7 1 0 0.516280 3.199596 0.773144 8 1 0 -0.628813 1.848951 2.478499 9 6 0 1.220323 -2.054434 0.975486 10 6 0 2.470443 -0.457115 -1.155606 11 1 0 1.990735 2.127032 -0.926442 12 1 0 -0.318963 -0.625503 2.568615 13 16 0 -1.885248 -0.221119 -0.729497 14 8 0 -1.415530 0.697571 -1.685533 15 8 0 -2.029740 -1.614539 -0.598244 16 1 0 2.948909 0.123362 -1.930831 17 1 0 2.665759 -1.516121 -1.241402 18 1 0 1.848232 -2.634889 0.314850 19 1 0 0.738076 -2.655819 1.732432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470228 1.473725 0.000000 4 C 2.876050 2.526281 1.487041 0.000000 5 C 2.438474 2.831671 2.526000 1.473597 0.000000 6 C 1.457986 2.437204 2.874947 2.469890 1.347223 7 H 1.088593 2.133540 3.471079 3.963207 3.394225 8 H 2.183404 3.392598 3.962354 3.471338 2.134457 9 C 4.218560 3.779853 2.485934 1.343468 2.441645 10 C 3.675257 2.442046 1.343439 2.485423 3.779111 11 H 2.130067 1.090744 2.188015 3.498663 3.922329 12 H 3.442835 3.922051 3.497654 2.186836 1.090479 13 S 3.783485 3.844372 3.645457 3.375526 3.279509 14 O 3.522881 3.383185 3.515252 3.820224 3.908796 15 O 4.814915 4.742894 4.125607 3.520462 3.638988 16 H 4.043590 2.701920 2.136749 3.485774 4.661885 17 H 4.600816 3.452640 2.141124 2.770483 4.218422 18 H 4.919138 4.219124 2.770789 2.141011 3.452382 19 H 4.879008 4.663722 3.486885 2.137906 2.703168 6 7 8 9 10 6 C 0.000000 7 H 2.184503 0.000000 8 H 1.088879 2.458397 0.000000 9 C 3.675044 5.304851 4.573266 0.000000 10 C 4.217247 4.572785 5.303777 2.942070 0.000000 11 H 3.441395 2.492590 4.304996 4.657845 2.638267 12 H 2.131340 4.307288 2.495406 2.636153 4.656067 13 S 3.493257 4.441459 4.019336 3.989057 4.382842 14 O 3.787208 4.004636 4.391329 4.647825 4.088388 15 O 4.286755 5.615943 4.839908 3.637725 4.679950 16 H 4.876089 4.763651 5.934639 4.022124 1.080211 17 H 4.917922 5.560273 6.001298 2.700678 1.080279 18 H 4.600578 6.002112 5.560752 1.080574 2.700386 19 H 4.045342 5.937618 4.766336 1.080368 4.021959 11 12 13 14 15 11 H 0.000000 12 H 5.012642 0.000000 13 S 4.536061 3.673461 0.000000 14 O 3.771236 4.588111 1.406639 0.000000 15 O 5.501935 3.732820 1.407027 2.627795 0.000000 16 H 2.437537 5.611132 4.993089 4.408879 5.439028 17 H 3.718524 4.921179 4.759280 4.664184 4.740364 18 H 4.923109 3.716696 4.566817 5.075330 4.112605 19 H 5.613772 2.436948 4.344040 5.250308 3.765252 16 17 18 19 16 H 0.000000 17 H 1.800941 0.000000 18 H 3.723240 2.083726 0.000000 19 H 5.102070 3.722709 1.800673 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): 1.2017814 0.8039945 0.7330289 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 332.3355023539 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122666491353E-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=2.22D-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 0.000206637 0.000034440 0.000174228 2 6 0.000121378 0.000034312 0.000112246 3 6 0.000129899 0.000032244 0.000106894 4 6 0.000184151 0.000033472 0.000146584 5 6 0.000306186 0.000043760 0.000237221 6 6 0.000305387 0.000052593 0.000245932 7 1 0.000017351 0.000002672 0.000015017 8 1 0.000033886 0.000003955 0.000023773 9 6 0.000125983 0.000026012 0.000083886 10 6 0.000094638 0.000034305 0.000079643 11 1 0.000003689 0.000001544 0.000006826 12 1 0.000033610 0.000005165 0.000023196 13 16 -0.000813970 -0.000137718 -0.000695899 14 8 -0.000539065 -0.000151723 -0.000480747 15 8 -0.000237168 -0.000026767 -0.000102841 16 1 0.000004390 0.000002427 0.000005128 17 1 0.000008885 0.000003040 0.000006814 18 1 -0.000000579 0.000004043 0.000003413 19 1 0.000014710 0.000002226 0.000008685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813970 RMS 0.000201734 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 = 0.004663228 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.28867 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692573 2.125674 0.763006 2 6 0 1.487579 1.542792 -0.154747 3 6 0 1.712189 0.086690 -0.188167 4 6 0 1.054299 -0.725492 0.869572 5 6 0 0.186929 -0.011307 1.823008 6 6 0 0.018742 1.324576 1.777867 7 1 0 0.523851 3.200988 0.779896 8 1 0 -0.614038 1.851083 2.490611 9 6 0 1.225086 -2.053580 0.978752 10 6 0 2.474096 -0.455832 -1.152539 11 1 0 1.992447 2.127935 -0.924446 12 1 0 -0.304189 -0.623320 2.580207 13 16 0 -1.896821 -0.222803 -0.739476 14 8 0 -1.430797 0.693429 -1.699510 15 8 0 -2.036695 -1.615905 -0.601191 16 1 0 2.951006 0.124577 -1.928763 17 1 0 2.670018 -1.514743 -1.238102 18 1 0 1.849200 -2.634554 0.314985 19 1 0 0.744563 -2.654872 1.736852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470183 1.473703 0.000000 4 C 2.875996 2.526276 1.487034 0.000000 5 C 2.438436 2.831683 2.526034 1.473579 0.000000 6 C 1.457995 2.437231 2.874963 2.469850 1.347185 7 H 1.088601 2.133529 3.471044 3.963163 3.394177 8 H 2.183403 3.392602 3.962356 3.471290 2.134417 9 C 4.218564 3.779896 2.485905 1.343468 2.441602 10 C 3.675229 2.441987 1.343445 2.485452 3.779235 11 H 2.130064 1.090744 2.187998 3.498667 3.922341 12 H 3.442778 3.922046 3.497683 2.186825 1.090462 13 S 3.804964 3.861786 3.663970 3.398653 3.309542 14 O 3.553028 3.409491 3.539866 3.845675 3.939774 15 O 4.827976 4.753650 4.138061 3.536980 3.660052 16 H 4.043579 2.701867 2.136768 3.485798 4.662014 17 H 4.600800 3.452585 2.141118 2.770515 4.218584 18 H 4.919175 4.219198 2.770758 2.141016 3.452348 19 H 4.879006 4.663754 3.486855 2.137901 2.703113 6 7 8 9 10 6 C 0.000000 7 H 2.184491 0.000000 8 H 1.088863 2.458369 0.000000 9 C 3.675023 5.304881 4.573236 0.000000 10 C 4.217333 4.572756 5.303863 2.941976 0.000000 11 H 3.441423 2.492589 4.305000 4.657905 2.638156 12 H 2.131275 4.307215 2.495337 2.636093 4.656212 13 S 3.521474 4.459875 4.047221 4.006289 4.396571 14 O 3.819904 4.031868 4.423163 4.666139 4.107088 15 O 4.304785 5.627278 4.858313 3.650616 4.690095 16 H 4.876195 4.763635 5.934747 4.022040 1.080204 17 H 4.918035 5.560258 6.001425 2.700484 1.080278 18 H 4.600577 6.002187 5.560740 1.080572 2.700176 19 H 4.045307 5.937641 4.766297 1.080356 4.021895 11 12 13 14 15 11 H 0.000000 12 H 5.012638 0.000000 13 S 4.548251 3.703672 0.000000 14 O 3.791719 4.617256 1.406529 0.000000 15 O 5.509521 3.756075 1.406919 2.628010 0.000000 16 H 2.437402 5.611279 5.003649 4.424517 5.446916 17 H 3.718412 4.921385 4.772186 4.680342 4.750688 18 H 4.923212 3.716635 4.578330 5.088422 4.120341 19 H 5.613820 2.436870 4.361659 5.268007 3.779060 16 17 18 19 16 H 0.000000 17 H 1.800927 0.000000 18 H 3.723061 2.083218 0.000000 19 H 5.102005 3.722582 1.800650 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): 1.2000901 0.7960953 0.7271830 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 331.8988792985 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123704919134E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000182904 0.000028018 0.000158919 2 6 0.000096226 0.000029832 0.000097308 3 6 0.000115933 0.000028827 0.000099459 4 6 0.000172844 0.000030034 0.000141012 5 6 0.000297088 0.000039741 0.000230787 6 6 0.000291775 0.000049043 0.000235988 7 1 0.000014646 0.000002057 0.000013397 8 1 0.000033400 0.000003482 0.000022469 9 6 0.000116507 0.000023236 0.000078832 10 6 0.000088915 0.000031388 0.000076929 11 1 0.000000381 0.000000546 0.000005790 12 1 0.000033949 0.000005325 0.000022273 13 16 -0.000746404 -0.000120642 -0.000651705 14 8 -0.000497226 -0.000142566 -0.000451871 15 8 -0.000225968 -0.000019746 -0.000103323 16 1 0.000003635 0.000002032 0.000004929 17 1 0.000009165 0.000003000 0.000007096 18 1 -0.000002026 0.000004339 0.000003547 19 1 0.000014257 0.000002054 0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746404 RMS 0.000187781 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 = 0.005556135 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59378 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699782 2.126963 0.769413 2 6 0 1.491349 1.543815 -0.151119 3 6 0 1.716825 0.087858 -0.184156 4 6 0 1.061466 -0.724190 0.875246 5 6 0 0.199205 -0.009452 1.832869 6 6 0 0.030685 1.326356 1.787796 7 1 0 0.530706 3.202231 0.786283 8 1 0 -0.598751 1.853196 2.503228 9 6 0 1.229781 -2.052788 0.982041 10 6 0 2.477755 -0.454568 -1.149362 11 1 0 1.992975 2.128661 -0.923162 12 1 0 -0.288546 -0.621101 2.592513 13 16 0 -1.908145 -0.224376 -0.749451 14 8 0 -1.445880 0.689284 -1.713603 15 8 0 -2.043789 -1.617105 -0.604351 16 1 0 2.952924 0.125758 -1.926706 17 1 0 2.674674 -1.513334 -1.234431 18 1 0 1.849793 -2.634309 0.314920 19 1 0 0.751179 -2.653973 1.741425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470146 1.473683 0.000000 4 C 2.875951 2.526276 1.487028 0.000000 5 C 2.438399 2.831693 2.526070 1.473562 0.000000 6 C 1.458002 2.437257 2.874986 2.469817 1.347150 7 H 1.088610 2.133518 3.471015 3.963130 3.394134 8 H 2.183404 3.392609 3.962366 3.471248 2.134379 9 C 4.218582 3.779950 2.485879 1.343469 2.441560 10 C 3.675213 2.441930 1.343452 2.485480 3.779368 11 H 2.130061 1.090745 2.187983 3.498678 3.922353 12 H 3.442724 3.922041 3.497717 2.186816 1.090447 13 S 3.825837 3.878281 3.682045 3.421702 3.339985 14 O 3.582757 3.434951 3.564214 3.871283 3.971398 15 O 4.840708 4.763825 4.150383 3.553746 3.681795 16 H 4.043578 2.701813 2.136786 3.485823 4.662151 17 H 4.600799 3.452532 2.141114 2.770546 4.218760 18 H 4.919228 4.219288 2.770731 2.141023 3.452316 19 H 4.879016 4.663796 3.486828 2.137897 2.703059 6 7 8 9 10 6 C 0.000000 7 H 2.184481 0.000000 8 H 1.088849 2.458347 0.000000 9 C 3.675009 5.304927 4.573210 0.000000 10 C 4.217433 4.572734 5.303968 2.941875 0.000000 11 H 3.441450 2.492586 4.305006 4.657981 2.638039 12 H 2.131212 4.307146 2.495265 2.636032 4.656370 13 S 3.549853 4.477511 4.075627 4.023399 4.410107 14 O 3.853038 4.058475 4.455781 4.684509 4.125734 15 O 4.323167 5.638074 4.877312 3.663703 4.700308 16 H 4.876315 4.763625 5.934875 4.021951 1.080198 17 H 4.918168 5.560254 6.001577 2.700273 1.080277 18 H 4.600585 6.002280 5.560734 1.080570 2.699950 19 H 4.045278 5.937678 4.766259 1.080345 4.021827 11 12 13 14 15 11 H 0.000000 12 H 5.012635 0.000000 13 S 4.559134 3.734865 0.000000 14 O 3.810818 4.647490 1.406433 0.000000 15 O 5.516146 3.780587 1.406822 2.628187 0.000000 16 H 2.437257 5.611440 5.013832 4.439870 5.454661 17 H 3.718297 4.921611 4.785275 4.696818 4.761477 18 H 4.923336 3.716575 4.589419 5.101239 4.127923 19 H 5.613882 2.436790 4.379430 5.285987 3.793363 16 17 18 19 16 H 0.000000 17 H 1.800914 0.000000 18 H 3.722869 2.082667 0.000000 19 H 5.101937 3.722446 1.800626 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): 1.1984047 0.7883393 0.7214301 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 331.4675788595 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124675489437E-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 0.000161350 0.000022030 0.000145141 2 6 0.000073939 0.000025864 0.000084315 3 6 0.000103107 0.000025841 0.000092540 4 6 0.000161750 0.000026881 0.000135408 5 6 0.000287446 0.000035963 0.000223519 6 6 0.000278477 0.000045913 0.000225613 7 1 0.000012221 0.000001416 0.000012006 8 1 0.000032912 0.000003030 0.000021016 9 6 0.000107260 0.000020788 0.000073827 10 6 0.000083344 0.000028719 0.000074132 11 1 -0.000002607 -0.000000503 0.000005172 12 1 0.000034181 0.000005562 0.000021068 13 16 -0.000679756 -0.000104475 -0.000608981 14 8 -0.000460466 -0.000134464 -0.000425196 15 8 -0.000215782 -0.000013900 -0.000103010 16 1 0.000002946 0.000001645 0.000004769 17 1 0.000009315 0.000003083 0.000007290 18 1 -0.000003414 0.000004699 0.000003786 19 1 0.000013776 0.000001908 0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679756 RMS 0.000174572 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 = 0.006752573 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 = 11.89889 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706572 2.128147 0.775663 2 6 0 1.494465 1.544718 -0.147820 3 6 0 1.721247 0.088967 -0.180186 4 6 0 1.068662 -0.722935 0.881034 5 6 0 0.211873 -0.007614 1.843100 6 6 0 0.042834 1.328095 1.797993 7 1 0 0.536859 3.203325 0.792323 8 1 0 -0.582971 1.855290 2.516322 9 6 0 1.234387 -2.052057 0.985346 10 6 0 2.481414 -0.453321 -1.146080 11 1 0 1.992349 2.129213 -0.922550 12 1 0 -0.272067 -0.618848 2.605490 13 16 0 -1.919153 -0.225840 -0.759393 14 8 0 -1.460836 0.685134 -1.727842 15 8 0 -2.051040 -1.618140 -0.607715 16 1 0 2.954663 0.126909 -1.924657 17 1 0 2.679709 -1.511890 -1.230405 18 1 0 1.849996 -2.634152 0.314658 19 1 0 0.757894 -2.653121 1.746134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470115 1.473665 0.000000 4 C 2.875913 2.526281 1.487023 0.000000 5 C 2.438364 2.831702 2.526108 1.473547 0.000000 6 C 1.458008 2.437282 2.875013 2.469789 1.347118 7 H 1.088618 2.133508 3.470991 3.963105 3.394095 8 H 2.183406 3.392617 3.962382 3.471210 2.134342 9 C 4.218608 3.780012 2.485855 1.343470 2.441521 10 C 3.675206 2.441874 1.343459 2.485508 3.779506 11 H 2.130059 1.090747 2.187969 3.498694 3.922364 12 H 3.442671 3.922036 3.497755 2.186810 1.090433 13 S 3.846048 3.893801 3.699608 3.444582 3.370737 14 O 3.612130 3.459647 3.588357 3.897082 4.003683 15 O 4.853125 4.773445 4.162589 3.570757 3.704195 16 H 4.043587 2.701760 2.136805 3.485848 4.662294 17 H 4.600809 3.452484 2.141110 2.770577 4.218944 18 H 4.919292 4.219388 2.770707 2.141031 3.452286 19 H 4.879033 4.663845 3.486803 2.137894 2.703007 6 7 8 9 10 6 C 0.000000 7 H 2.184473 0.000000 8 H 1.088836 2.458331 0.000000 9 C 3.675000 5.304983 4.573187 0.000000 10 C 4.217544 4.572719 5.304086 2.941769 0.000000 11 H 3.441475 2.492580 4.305014 4.658067 2.637922 12 H 2.131151 4.307081 2.495190 2.635974 4.656536 13 S 3.578315 4.494329 4.104485 4.040297 4.423377 14 O 3.886636 4.084520 4.489191 4.702960 4.144377 15 O 4.341894 5.648350 4.896892 3.676977 4.710603 16 H 4.876445 4.763622 5.935019 4.021860 1.080192 17 H 4.918315 5.560260 6.001745 2.700053 1.080277 18 H 4.600600 6.002385 5.560732 1.080570 2.699716 19 H 4.045254 5.937724 4.766223 1.080334 4.021758 11 12 13 14 15 11 H 0.000000 12 H 5.012633 0.000000 13 S 4.568670 3.766933 0.000000 14 O 3.828622 4.678814 1.406351 0.000000 15 O 5.521845 3.806312 1.406733 2.628326 0.000000 16 H 2.437106 5.611610 5.023580 4.454995 5.462289 17 H 3.718181 4.921849 4.798470 4.713647 4.772737 18 H 4.923474 3.716518 4.600004 5.113812 4.135352 19 H 5.613953 2.436714 4.397265 5.304264 3.808136 16 17 18 19 16 H 0.000000 17 H 1.800902 0.000000 18 H 3.722671 2.082094 0.000000 19 H 5.101869 3.722306 1.800603 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): 1.1967330 0.7807316 0.7157738 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 331.0417759240 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125582384308E-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 0.000141788 0.000016449 0.000132727 2 6 0.000054298 0.000022358 0.000073074 3 6 0.000091336 0.000023241 0.000086065 4 6 0.000150874 0.000023995 0.000129768 5 6 0.000277269 0.000032407 0.000215458 6 6 0.000265404 0.000043158 0.000214792 7 1 0.000010048 0.000000754 0.000010818 8 1 0.000032406 0.000002600 0.000019425 9 6 0.000098241 0.000018649 0.000068863 10 6 0.000077932 0.000026291 0.000071254 11 1 -0.000005287 -0.000001592 0.000004908 12 1 0.000034300 0.000005865 0.000019599 13 16 -0.000614293 -0.000089123 -0.000567657 14 8 -0.000428028 -0.000127359 -0.000400184 15 8 -0.000206475 -0.000009140 -0.000102031 16 1 0.000002321 0.000001268 0.000004646 17 1 0.000009341 0.000003276 0.000007399 18 1 -0.000004742 0.000005115 0.000004116 19 1 0.000013268 0.000001788 0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614293 RMS 0.000162039 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 = 0.008287909 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 = 12.20400 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712947 2.129226 0.781765 2 6 0 1.496939 1.545503 -0.144831 3 6 0 1.725452 0.090018 -0.176255 4 6 0 1.075872 -0.721725 0.886922 5 6 0 0.224911 -0.005791 1.853672 6 6 0 0.055178 1.329796 1.808437 7 1 0 0.542321 3.204275 0.798036 8 1 0 -0.566719 1.857369 2.529860 9 6 0 1.238883 -2.051384 0.988656 10 6 0 2.485064 -0.452087 -1.142697 11 1 0 1.990599 2.129593 -0.922569 12 1 0 -0.254784 -0.616563 2.619093 13 16 0 -1.929779 -0.227197 -0.769274 14 8 0 -1.475721 0.680972 -1.742253 15 8 0 -2.058472 -1.619013 -0.611277 16 1 0 2.956228 0.128035 -1.922611 17 1 0 2.685103 -1.510406 -1.226042 18 1 0 1.849791 -2.634078 0.314201 19 1 0 0.764675 -2.652316 1.750960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.470090 1.473650 0.000000 4 C 2.875882 2.526289 1.487019 0.000000 5 C 2.438332 2.831710 2.526145 1.473533 0.000000 6 C 1.458014 2.437307 2.875043 2.469767 1.347089 7 H 1.088626 2.133499 3.470971 3.963086 3.394060 8 H 2.183411 3.392626 3.962402 3.471177 2.134308 9 C 4.218639 3.780077 2.485833 1.343472 2.441484 10 C 3.675206 2.441822 1.343465 2.485534 3.779643 11 H 2.130059 1.090751 2.187957 3.498714 3.922376 12 H 3.442620 3.922032 3.497794 2.186806 1.090421 13 S 3.865547 3.908298 3.716586 3.467201 3.401699 14 O 3.641205 3.483659 3.612352 3.923105 4.036641 15 O 4.865247 4.782539 4.174699 3.588013 3.727237 16 H 4.043603 2.701711 2.136823 3.485873 4.662437 17 H 4.600828 3.452439 2.141107 2.770607 4.219129 18 H 4.919360 4.219492 2.770687 2.141041 3.452260 19 H 4.879053 4.663895 3.486781 2.137893 2.702959 6 7 8 9 10 6 C 0.000000 7 H 2.184466 0.000000 8 H 1.088824 2.458321 0.000000 9 C 3.674994 5.305043 4.573167 0.000000 10 C 4.217660 4.572710 5.304209 2.941663 0.000000 11 H 3.441500 2.492575 4.305025 4.658157 2.637807 12 H 2.131092 4.307021 2.495115 2.635921 4.656703 13 S 3.606782 4.510293 4.133719 4.056894 4.436312 14 O 3.920717 4.110063 4.523399 4.721516 4.163066 15 O 4.360964 5.658126 4.917041 3.690431 4.721000 16 H 4.876581 4.763624 5.935170 4.021768 1.080187 17 H 4.918468 5.560272 6.001921 2.699833 1.080278 18 H 4.600618 6.002495 5.560734 1.080570 2.699483 19 H 4.045233 5.937774 4.766188 1.080324 4.021691 11 12 13 14 15 11 H 0.000000 12 H 5.012632 0.000000 13 S 4.576825 3.799769 0.000000 14 O 3.845226 4.711223 1.406282 0.000000 15 O 5.526656 3.833209 1.406654 2.628428 0.000000 16 H 2.436957 5.611782 5.032836 4.469949 5.469825 17 H 3.718068 4.922089 4.811694 4.730864 4.784479 18 H 4.923616 3.716468 4.610005 5.126168 4.142631 19 H 5.614027 2.436646 4.415072 5.322849 3.823354 16 17 18 19 16 H 0.000000 17 H 1.800891 0.000000 18 H 3.722473 2.081522 0.000000 19 H 5.101802 3.722169 1.800579 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): 1.1950835 0.7732767 0.7102173 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 330.6216303428 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126429239065E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.88D-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=8.84D-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 0.000124048 0.000011251 0.000121510 2 6 0.000037086 0.000019257 0.000063388 3 6 0.000080558 0.000020997 0.000079992 4 6 0.000140219 0.000021355 0.000124093 5 6 0.000266640 0.000029075 0.000206710 6 6 0.000252514 0.000040751 0.000203554 7 1 0.000008105 0.000000075 0.000009808 8 1 0.000031875 0.000002186 0.000017708 9 6 0.000089456 0.000016803 0.000063941 10 6 0.000072671 0.000024083 0.000068294 11 1 -0.000007680 -0.000002709 0.000004976 12 1 0.000034308 0.000006225 0.000017896 13 16 -0.000550373 -0.000074549 -0.000527848 14 8 -0.000399251 -0.000121192 -0.000376352 15 8 -0.000197924 -0.000005349 -0.000100481 16 1 0.000001759 0.000000902 0.000004551 17 1 0.000009256 0.000003565 0.000007436 18 1 -0.000006005 0.000005584 0.000004526 19 1 0.000012738 0.000001689 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550373 RMS 0.000150148 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 = 0.010193310 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 = 12.50912 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718911 2.130204 0.787725 2 6 0 1.498786 1.546172 -0.142133 3 6 0 1.729439 0.091014 -0.172364 4 6 0 1.083082 -0.720560 0.892900 5 6 0 0.238297 -0.003983 1.864559 6 6 0 0.067700 1.331461 1.819109 7 1 0 0.547107 3.205082 0.803441 8 1 0 -0.550016 1.859434 2.543806 9 6 0 1.243246 -2.050768 0.991961 10 6 0 2.488700 -0.450862 -1.139219 11 1 0 1.987758 2.129804 -0.923175 12 1 0 -0.236730 -0.614243 2.633278 13 16 0 -1.939959 -0.228450 -0.779066 14 8 0 -1.490588 0.676793 -1.756855 15 8 0 -2.066107 -1.619729 -0.615034 16 1 0 2.957621 0.129142 -1.920565 17 1 0 2.690836 -1.508878 -1.221362 18 1 0 1.849163 -2.634085 0.313553 19 1 0 0.771491 -2.651558 1.755883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470068 1.473636 0.000000 4 C 2.875854 2.526297 1.487016 0.000000 5 C 2.438301 2.831718 2.526180 1.473521 0.000000 6 C 1.458019 2.437330 2.875074 2.469747 1.347063 7 H 1.088635 2.133490 3.470954 3.963071 3.394028 8 H 2.183418 3.392638 3.962424 3.471147 2.134276 9 C 4.218669 3.780139 2.485813 1.343473 2.441451 10 C 3.675210 2.441773 1.343471 2.485560 3.779775 11 H 2.130059 1.090755 2.187947 3.498734 3.922387 12 H 3.442572 3.922029 3.497833 2.186806 1.090411 13 S 3.884286 3.921726 3.732912 3.489473 3.432774 14 O 3.670038 3.507065 3.636252 3.949376 4.070275 15 O 4.877095 4.791140 4.186737 3.605517 3.750905 16 H 4.043626 2.701666 2.136842 3.485897 4.662576 17 H 4.600851 3.452398 2.141105 2.770636 4.219308 18 H 4.919426 4.219593 2.770670 2.141052 3.452238 19 H 4.879072 4.663943 3.486761 2.137893 2.702917 6 7 8 9 10 6 C 0.000000 7 H 2.184461 0.000000 8 H 1.088813 2.458317 0.000000 9 C 3.674991 5.305102 4.573149 0.000000 10 C 4.217774 4.572705 5.304332 2.941562 0.000000 11 H 3.441525 2.492569 4.305039 4.658243 2.637699 12 H 2.131035 4.306965 2.495041 2.635878 4.656865 13 S 3.635179 4.525369 4.163253 4.073104 4.448843 14 O 3.955296 4.135161 4.558399 4.740193 4.181844 15 O 4.380377 5.667429 4.937750 3.704058 4.731520 16 H 4.876718 4.763632 5.935321 4.021679 1.080182 17 H 4.918621 5.560289 6.002094 2.699622 1.080279 18 H 4.600637 6.002600 5.560737 1.080570 2.699262 19 H 4.045215 5.937822 4.766157 1.080314 4.021628 11 12 13 14 15 11 H 0.000000 12 H 5.012634 0.000000 13 S 4.583567 3.833265 0.000000 14 O 3.860719 4.744702 1.406226 0.000000 15 O 5.530620 3.861237 1.406583 2.628496 0.000000 16 H 2.436815 5.611950 5.041546 4.484784 5.477299 17 H 3.717961 4.922322 4.824872 4.748496 4.796710 18 H 4.923752 3.716427 4.619345 5.138330 4.149762 19 H 5.614097 2.436592 4.432763 5.341746 3.838994 16 17 18 19 16 H 0.000000 17 H 1.800880 0.000000 18 H 3.722282 2.080977 0.000000 19 H 5.101739 3.722041 1.800556 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): 1.1934653 0.7659783 0.7047630 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 330.2073082000 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127219329077E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 0.000107973 0.000006414 0.000111366 2 6 0.000022092 0.000016523 0.000055081 3 6 0.000070700 0.000019070 0.000074270 4 6 0.000129822 0.000018930 0.000118421 5 6 0.000255645 0.000025953 0.000197381 6 6 0.000239829 0.000038665 0.000191983 7 1 0.000006375 -0.000000615 0.000008959 8 1 0.000031319 0.000001796 0.000015889 9 6 0.000080929 0.000015247 0.000059076 10 6 0.000067572 0.000022078 0.000065279 11 1 -0.000009797 -0.000003842 0.000005319 12 1 0.000034218 0.000006636 0.000015993 13 16 -0.000488457 -0.000060745 -0.000489756 14 8 -0.000373539 -0.000115923 -0.000353296 15 8 -0.000189986 -0.000002382 -0.000098458 16 1 0.000001253 0.000000549 0.000004476 17 1 0.000009076 0.000003939 0.000007409 18 1 -0.000007207 0.000006098 0.000005009 19 1 0.000012185 0.000001609 0.000005600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489756 RMS 0.000138894 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 = 0.012506668 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 = 12.81423 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724471 2.131082 0.793549 2 6 0 1.500018 1.546729 -0.139708 3 6 0 1.733207 0.091958 -0.168513 4 6 0 1.090276 -0.719437 0.898956 5 6 0 0.252011 -0.002186 1.875734 6 6 0 0.080387 1.333091 1.829987 7 1 0 0.551231 3.205748 0.808557 8 1 0 -0.532884 1.861490 2.558127 9 6 0 1.247454 -2.050207 0.995253 10 6 0 2.492316 -0.449641 -1.135649 11 1 0 1.983859 2.129846 -0.924329 12 1 0 -0.217934 -0.611888 2.647999 13 16 0 -1.949635 -0.229600 -0.788745 14 8 0 -1.505481 0.672592 -1.771660 15 8 0 -2.073967 -1.620292 -0.618980 16 1 0 2.958847 0.130236 -1.918516 17 1 0 2.696888 -1.507298 -1.216380 18 1 0 1.848092 -2.634167 0.312714 19 1 0 0.778306 -2.650846 1.760885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470048 1.473623 0.000000 4 C 2.875827 2.526305 1.487014 0.000000 5 C 2.438272 2.831725 2.526212 1.473510 0.000000 6 C 1.458024 2.437353 2.875105 2.469730 1.347039 7 H 1.088644 2.133483 3.470940 3.963057 3.394000 8 H 2.183427 3.392651 3.962445 3.471121 2.134246 9 C 4.218693 3.780194 2.485794 1.343475 2.441422 10 C 3.675216 2.441730 1.343476 2.485583 3.779896 11 H 2.130062 1.090760 2.187938 3.498753 3.922398 12 H 3.442527 3.922027 3.497869 2.186809 1.090403 13 S 3.902220 3.934044 3.748522 3.511315 3.463872 14 O 3.698673 3.529930 3.660098 3.975914 4.104581 15 O 4.888691 4.799281 4.198725 3.623272 3.775187 16 H 4.043651 2.701627 2.136860 3.485921 4.662706 17 H 4.600875 3.452362 2.141104 2.770663 4.219473 18 H 4.919484 4.219684 2.770656 2.141064 3.452221 19 H 4.879084 4.663985 3.486744 2.137893 2.702883 6 7 8 9 10 6 C 0.000000 7 H 2.184457 0.000000 8 H 1.088804 2.458318 0.000000 9 C 3.674987 5.305152 4.573133 0.000000 10 C 4.217882 4.572703 5.304445 2.941469 0.000000 11 H 3.441551 2.492565 4.305055 4.658318 2.637601 12 H 2.130982 4.306913 2.494969 2.635848 4.657013 13 S 3.663434 4.539529 4.193017 4.088842 4.460907 14 O 3.990375 4.159864 4.594179 4.759001 4.200750 15 O 4.400131 5.676283 4.959007 3.717850 4.742184 16 H 4.876850 4.763646 5.935466 4.021597 1.080179 17 H 4.918764 5.560308 6.002255 2.699431 1.080281 18 H 4.600656 6.002692 5.560742 1.080571 2.699062 19 H 4.045197 5.937860 4.766129 1.080305 4.021572 11 12 13 14 15 11 H 0.000000 12 H 5.012636 0.000000 13 S 4.588872 3.867317 0.000000 14 O 3.875184 4.779231 1.406181 0.000000 15 O 5.533781 3.890359 1.406522 2.628529 0.000000 16 H 2.436689 5.612107 5.049660 4.499549 5.484738 17 H 3.717866 4.922537 4.837929 4.766567 4.809439 18 H 4.923874 3.716400 4.627946 5.150313 4.156746 19 H 5.614156 2.436558 4.450248 5.360951 3.855030 16 17 18 19 16 H 0.000000 17 H 1.800871 0.000000 18 H 3.722108 2.080485 0.000000 19 H 5.101682 3.721930 1.800533 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): 1.1918878 0.7588401 0.6994132 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 329.7990046118 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127955717722E-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 0.000093435 0.000001923 0.000102198 2 6 0.000009107 0.000014115 0.000047988 3 6 0.000061714 0.000017432 0.000068875 4 6 0.000119717 0.000016699 0.000112789 5 6 0.000244430 0.000023043 0.000187622 6 6 0.000227381 0.000036876 0.000180166 7 1 0.000004840 -0.000001312 0.000008248 8 1 0.000030742 0.000001426 0.000013988 9 6 0.000072682 0.000013963 0.000054282 10 6 0.000062644 0.000020260 0.000062225 11 1 -0.000011659 -0.000004982 0.000005896 12 1 0.000034040 0.000007094 0.000013923 13 16 -0.000429029 -0.000047767 -0.000453657 14 8 -0.000350381 -0.000111493 -0.000330692 15 8 -0.000182541 -0.000000074 -0.000096039 16 1 0.000000800 0.000000211 0.000004420 17 1 0.000008809 0.000004383 0.000007325 18 1 -0.000008348 0.000006657 0.000005556 19 1 0.000011618 0.000001545 0.000004886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453657 RMS 0.000128291 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 = 0.015266040 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.11934 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729631 2.131862 0.799242 2 6 0 1.500651 1.547174 -0.137540 3 6 0 1.736754 0.092852 -0.164701 4 6 0 1.097441 -0.718355 0.905078 5 6 0 0.266034 -0.000398 1.887170 6 6 0 0.093226 1.334691 1.841049 7 1 0 0.554704 3.206275 0.813402 8 1 0 -0.515342 1.863542 2.572785 9 6 0 1.251482 -2.049697 0.998518 10 6 0 2.495904 -0.448418 -1.131995 11 1 0 1.978934 2.129722 -0.925988 12 1 0 -0.198425 -0.609494 2.663213 13 16 0 -1.958754 -0.230654 -0.798289 14 8 0 -1.520437 0.668364 -1.786670 15 8 0 -2.082074 -1.620711 -0.623112 16 1 0 2.959908 0.131321 -1.916460 17 1 0 2.703238 -1.505662 -1.211117 18 1 0 1.846557 -2.634320 0.311686 19 1 0 0.785088 -2.650176 1.765944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470029 1.473612 0.000000 4 C 2.875799 2.526312 1.487013 0.000000 5 C 2.438246 2.831732 2.526240 1.473501 0.000000 6 C 1.458030 2.437377 2.875132 2.469714 1.347017 7 H 1.088653 2.133477 3.470927 3.963041 3.393975 8 H 2.183439 3.392665 3.962463 3.471096 2.134219 9 C 4.218705 3.780237 2.485777 1.343477 2.441400 10 C 3.675221 2.441692 1.343481 2.485605 3.780001 11 H 2.130066 1.090765 2.187933 3.498768 3.922410 12 H 3.442485 3.922026 3.497901 2.186815 1.090396 13 S 3.919311 3.945217 3.763359 3.532653 3.494909 14 O 3.727140 3.552310 3.683924 4.002722 4.139544 15 O 4.900059 4.806994 4.210687 3.641281 3.800071 16 H 4.043679 2.701597 2.136877 3.485945 4.662822 17 H 4.600896 3.452331 2.141104 2.770689 4.219617 18 H 4.919525 4.219757 2.770645 2.141077 3.452209 19 H 4.879086 4.664014 3.486727 2.137894 2.702857 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 1.088796 2.458325 0.000000 9 C 3.674983 5.305187 4.573119 0.000000 10 C 4.217978 4.572703 5.304542 2.941389 0.000000 11 H 3.441578 2.492564 4.305076 4.658375 2.637519 12 H 2.130932 4.306867 2.494899 2.635835 4.657141 13 S 3.691481 4.552747 4.222941 4.104028 4.472445 14 O 4.025946 4.184206 4.630714 4.777935 4.219811 15 O 4.420228 5.684713 4.980805 3.731797 4.753011 16 H 4.876970 4.763664 5.935594 4.021525 1.080177 17 H 4.918891 5.560326 6.002392 2.699270 1.080283 18 H 4.600671 6.002763 5.560746 1.080573 2.698895 19 H 4.045181 5.937882 4.766106 1.080297 4.021528 11 12 13 14 15 11 H 0.000000 12 H 5.012640 0.000000 13 S 4.592719 3.901829 0.000000 14 O 3.888694 4.814779 1.406149 0.000000 15 O 5.536178 3.920538 1.406468 2.628530 0.000000 16 H 2.436586 5.612244 5.057130 4.514283 5.492171 17 H 3.717786 4.922723 4.850798 4.785090 4.822675 18 H 4.923968 3.716390 4.635736 5.162119 4.163579 19 H 5.614196 2.436550 4.467443 5.380449 3.871435 16 17 18 19 16 H 0.000000 17 H 1.800861 0.000000 18 H 3.721956 2.080073 0.000000 19 H 5.101634 3.721842 1.800509 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): 1.1903608 0.7518652 0.6941704 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 329.3969538456 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128641359058E-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 0.000080323 -0.000002243 0.000093912 2 6 -0.000002060 0.000011998 0.000041961 3 6 0.000053540 0.000016053 0.000063792 4 6 0.000109957 0.000014645 0.000107252 5 6 0.000233129 0.000020338 0.000177573 6 6 0.000215247 0.000035367 0.000168233 7 1 0.000003479 -0.000002013 0.000007661 8 1 0.000030148 0.000001078 0.000012028 9 6 0.000064746 0.000012947 0.000049585 10 6 0.000057902 0.000018612 0.000059156 11 1 -0.000013286 -0.000006122 0.000006666 12 1 0.000033792 0.000007592 0.000011712 13 16 -0.000372608 -0.000035703 -0.000419831 14 8 -0.000329321 -0.000107831 -0.000308294 15 8 -0.000175463 0.000001752 -0.000093300 16 1 0.000000396 -0.000000115 0.000004376 17 1 0.000008470 0.000004887 0.000007196 18 1 -0.000009435 0.000007259 0.000006162 19 1 0.000011043 0.000001495 0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419831 RMS 0.000118365 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 = 0.018516804 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.42445 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734394 2.132547 0.804807 2 6 0 1.500695 1.547509 -0.135612 3 6 0 1.740079 0.093700 -0.160931 4 6 0 1.104562 -0.717311 0.911255 5 6 0 0.280350 0.001385 1.898843 6 6 0 0.106205 1.336265 1.852273 7 1 0 0.557538 3.206666 0.817988 8 1 0 -0.497410 1.865597 2.587744 9 6 0 1.255306 -2.049235 1.001748 10 6 0 2.499459 -0.447190 -1.128262 11 1 0 1.973013 2.129431 -0.928117 12 1 0 -0.178230 -0.607056 2.678877 13 16 0 -1.967268 -0.231618 -0.807681 14 8 0 -1.535482 0.664110 -1.801877 15 8 0 -2.090446 -1.620992 -0.627423 16 1 0 2.960807 0.132404 -1.914397 17 1 0 2.709868 -1.503962 -1.205589 18 1 0 1.844535 -2.634540 0.310468 19 1 0 0.791801 -2.649548 1.771042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470010 1.473603 0.000000 4 C 2.875769 2.526314 1.487012 0.000000 5 C 2.438221 2.831740 2.526262 1.473492 0.000000 6 C 1.458037 2.437400 2.875153 2.469698 1.346997 7 H 1.088662 2.133472 3.470914 3.963021 3.393952 8 H 2.183454 3.392680 3.962473 3.471073 2.134194 9 C 4.218700 3.780261 2.485759 1.343478 2.441385 10 C 3.675222 2.441661 1.343484 2.485625 3.780084 11 H 2.130074 1.090771 2.187929 3.498777 3.922422 12 H 3.442448 3.922027 3.497926 2.186825 1.090390 13 S 3.935527 3.955217 3.777373 3.553419 3.525813 14 O 3.755456 3.574242 3.707745 4.029794 4.175138 15 O 4.911217 4.814309 4.222642 3.659542 3.825546 16 H 4.043706 2.701578 2.136894 3.485968 4.662919 17 H 4.600911 3.452306 2.141103 2.770713 4.219730 18 H 4.919543 4.219805 2.770636 2.141091 3.452204 19 H 4.879071 4.664027 3.486712 2.137894 2.702842 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 1.088789 2.458337 0.000000 9 C 3.674974 5.305200 4.573107 0.000000 10 C 4.218053 4.572703 5.304613 2.941328 0.000000 11 H 3.441607 2.492566 4.305100 4.658405 2.637458 12 H 2.130886 4.306825 2.494834 2.635843 4.657241 13 S 3.719262 4.565003 4.252965 4.118586 4.483402 14 O 4.061987 4.208209 4.667970 4.796983 4.239044 15 O 4.440668 5.692742 5.003136 3.745884 4.764019 16 H 4.877073 4.763688 5.935698 4.021466 1.080176 17 H 4.918991 5.560342 6.002494 2.699150 1.080285 18 H 4.600679 6.002802 5.560749 1.080574 2.698772 19 H 4.045163 5.937881 4.766089 1.080290 4.021497 11 12 13 14 15 11 H 0.000000 12 H 5.012646 0.000000 13 S 4.595093 3.936712 0.000000 14 O 3.901302 4.851304 1.406127 0.000000 15 O 5.537850 3.951741 1.406423 2.628500 0.000000 16 H 2.436515 5.612355 5.063918 4.529016 5.499623 17 H 3.717726 4.922868 4.863413 4.804069 4.836422 18 H 4.924026 3.716400 4.642643 5.173742 4.170251 19 H 5.614211 2.436575 4.484268 5.400215 3.888175 16 17 18 19 16 H 0.000000 17 H 1.800853 0.000000 18 H 3.721837 2.079769 0.000000 19 H 5.101598 3.721785 1.800486 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): 1.1888941 0.7450570 0.6890363 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 329.0014379348 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129279154538E-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=1.09D-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 0.000068532 -0.000006103 0.000086452 2 6 -0.000011596 0.000010140 0.000036852 3 6 0.000046127 0.000014909 0.000058999 4 6 0.000100576 0.000012749 0.000101857 5 6 0.000221875 0.000017829 0.000167374 6 6 0.000203506 0.000034127 0.000156291 7 1 0.000002283 -0.000002715 0.000007185 8 1 0.000029554 0.000000755 0.000010028 9 6 0.000057159 0.000012189 0.000045015 10 6 0.000053360 0.000017114 0.000056105 11 1 -0.000014698 -0.000007256 0.000007600 12 1 0.000033493 0.000008127 0.000009390 13 16 -0.000319686 -0.000024697 -0.000388530 14 8 -0.000309952 -0.000104844 -0.000285946 15 8 -0.000168642 0.000003295 -0.000090305 16 1 0.000000037 -0.000000425 0.000004343 17 1 0.000008073 0.000005441 0.000007030 18 1 -0.000010467 0.000007904 0.000006825 19 1 0.000010468 0.000001458 0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388530 RMS 0.000109138 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 = 0.022302508 at pt 50 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.72956 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738767 2.133139 0.810248 2 6 0 1.500165 1.547736 -0.133913 3 6 0 1.743181 0.094505 -0.157204 4 6 0 1.111627 -0.716302 0.917476 5 6 0 0.294943 0.003168 1.910728 6 6 0 0.119313 1.337818 1.863640 7 1 0 0.559746 3.206923 0.822330 8 1 0 -0.479103 1.867663 2.602972 9 6 0 1.258901 -2.048817 1.004931 10 6 0 2.502973 -0.445952 -1.124456 11 1 0 1.966124 2.128973 -0.930682 12 1 0 -0.157372 -0.604569 2.694951 13 16 0 -1.975143 -0.232500 -0.816912 14 8 0 -1.550628 0.659829 -1.817260 15 8 0 -2.099096 -1.621143 -0.631909 16 1 0 2.961547 0.133489 -1.912325 17 1 0 2.716757 -1.502191 -1.199813 18 1 0 1.842001 -2.634822 0.309059 19 1 0 0.798409 -2.648955 1.776160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469988 1.473595 0.000000 4 C 2.875732 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875167 2.469681 1.346979 7 H 1.088672 2.133469 3.470901 3.962994 3.393932 8 H 2.183471 3.392697 3.962475 3.471051 2.134172 9 C 4.218672 3.780260 2.485742 1.343478 2.441378 10 C 3.675216 2.441638 1.343486 2.485643 3.780139 11 H 2.130084 1.090777 2.187929 3.498777 3.922435 12 H 3.442414 3.922029 3.497941 2.186838 1.090385 13 S 3.950848 3.964024 3.790525 3.573557 3.556522 14 O 3.783618 3.595744 3.731562 4.057107 4.211321 15 O 4.922186 4.821252 4.234605 3.678052 3.851598 16 H 4.043730 2.701571 2.136911 3.485989 4.662992 17 H 4.600914 3.452288 2.141103 2.770736 4.219805 18 H 4.919529 4.219819 2.770630 2.141106 3.452205 19 H 4.879034 4.664017 3.486698 2.137894 2.702841 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 1.088783 2.458355 0.000000 9 C 3.674961 5.305182 4.573096 0.000000 10 C 4.218103 4.572702 5.304650 2.941290 0.000000 11 H 3.441638 2.492574 4.305128 4.658400 2.637422 12 H 2.130844 4.306789 2.494774 2.635877 4.657303 13 S 3.746732 4.576287 4.283039 4.132451 4.493737 14 O 4.098462 4.231879 4.705898 4.816116 4.258452 15 O 4.461451 5.700392 5.025992 3.760092 4.775219 16 H 4.877153 4.763716 5.935768 4.021424 1.080175 17 H 4.919056 5.560352 6.002550 2.699082 1.080288 18 H 4.600678 6.002800 5.560749 1.080576 2.698704 19 H 4.045143 5.937850 4.766078 1.080283 4.021484 11 12 13 14 15 11 H 0.000000 12 H 5.012654 0.000000 13 S 4.595985 3.971889 0.000000 14 O 3.913049 4.888753 1.406114 0.000000 15 O 5.538830 3.983931 1.406385 2.628441 0.000000 16 H 2.436483 5.612431 5.069989 4.543765 5.507114 17 H 3.717691 4.922960 4.875721 4.823499 4.850681 18 H 4.924034 3.716436 4.648607 5.185160 4.176746 19 H 5.614192 2.436640 4.500652 5.420211 3.905218 16 17 18 19 16 H 0.000000 17 H 1.800845 0.000000 18 H 3.721757 2.079603 0.000000 19 H 5.101576 3.721766 1.800463 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): 1.1874978 0.7384184 0.6840130 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 328.6127806710 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871969482E-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 0.000057980 -0.000009676 0.000079747 2 6 -0.000019678 0.000008522 0.000032552 3 6 0.000039437 0.000013971 0.000054488 4 6 0.000091617 0.000010988 0.000096655 5 6 0.000210804 0.000015512 0.000157152 6 6 0.000192226 0.000033135 0.000144452 7 1 0.000001236 -0.000003415 0.000006808 8 1 0.000028966 0.000000454 0.000008007 9 6 0.000049957 0.000011684 0.000040603 10 6 0.000049030 0.000015749 0.000053097 11 1 -0.000015917 -0.000008379 0.000008668 12 1 0.000033155 0.000008696 0.000006982 13 16 -0.000270709 -0.000014920 -0.000359936 14 8 -0.000291916 -0.000102407 -0.000263565 15 8 -0.000161977 0.000004746 -0.000087114 16 1 -0.000000282 -0.000000723 0.000004315 17 1 0.000007623 0.000006037 0.000006833 18 1 -0.000011449 0.000008592 0.000007543 19 1 0.000009898 0.000001431 0.000002713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359936 RMS 0.000100625 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 = 0.026672520 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.03467 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742755 2.133642 0.815565 2 6 0 1.499070 1.547857 -0.132429 3 6 0 1.746058 0.095269 -0.153522 4 6 0 1.118622 -0.715324 0.923729 5 6 0 0.309800 0.004959 1.922800 6 6 0 0.132542 1.339356 1.875128 7 1 0 0.561338 3.207047 0.826440 8 1 0 -0.460433 1.869748 2.618433 9 6 0 1.262242 -2.048438 1.008058 10 6 0 2.506441 -0.444699 -1.120584 11 1 0 1.958293 2.128345 -0.933651 12 1 0 -0.135872 -0.602024 2.711394 13 16 0 -1.982351 -0.233311 -0.825977 14 8 0 -1.565876 0.655527 -1.832785 15 8 0 -2.108033 -1.621173 -0.636560 16 1 0 2.962129 0.134579 -1.910246 17 1 0 2.723887 -1.500343 -1.193807 18 1 0 1.838930 -2.635160 0.307459 19 1 0 0.804879 -2.648395 1.781279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875688 2.526301 1.487013 0.000000 5 C 2.438178 2.831760 2.526283 1.473480 0.000000 6 C 1.458055 2.437449 2.875171 2.469661 1.346963 7 H 1.088682 2.133467 3.470886 3.962956 3.393913 8 H 2.183491 3.392714 3.962463 3.471028 2.134152 9 C 4.218615 3.780230 2.485724 1.343477 2.441380 10 C 3.675201 2.441624 1.343487 2.485658 3.780160 11 H 2.130098 1.090783 2.187931 3.498765 3.922449 12 H 3.442385 3.922034 3.497945 2.186856 1.090381 13 S 3.965265 3.971632 3.802788 3.593026 3.586990 14 O 3.811609 3.616817 3.755360 4.084621 4.248037 15 O 4.932980 4.827846 4.246589 3.696805 3.878214 16 H 4.043750 2.701579 2.136926 3.486010 4.663034 17 H 4.600902 3.452278 2.141102 2.770756 4.219833 18 H 4.919475 4.219791 2.770626 2.141121 3.452215 19 H 4.878969 4.663980 3.486684 2.137894 2.702854 6 7 8 9 10 6 C 0.000000 7 H 2.184464 0.000000 8 H 1.088778 2.458378 0.000000 9 C 3.674939 5.305127 4.573085 0.000000 10 C 4.218121 4.572699 5.304645 2.941280 0.000000 11 H 3.441672 2.492589 4.305160 4.658351 2.637417 12 H 2.130807 4.306759 2.494722 2.635942 4.657319 13 S 3.773860 4.586600 4.313125 4.145570 4.503413 14 O 4.135319 4.255206 4.744437 4.835294 4.278025 15 O 4.482575 5.707681 5.049366 3.774397 4.786621 16 H 4.877202 4.763749 5.935796 4.021402 1.080176 17 H 4.919077 5.560353 6.002548 2.699079 1.080290 18 H 4.600665 6.002746 5.560743 1.080578 2.698703 19 H 4.045121 5.937780 4.766074 1.080278 4.021492 11 12 13 14 15 11 H 0.000000 12 H 5.012663 0.000000 13 S 4.595398 4.007296 0.000000 14 O 3.923953 4.927059 1.406111 0.000000 15 O 5.539147 4.017074 1.406355 2.628355 0.000000 16 H 2.436499 5.612463 5.075319 4.558533 5.514661 17 H 3.717686 4.922986 4.887672 4.843360 4.865447 18 H 4.923980 3.716502 4.653573 5.196342 4.183044 19 H 5.614130 2.436752 4.516532 5.440390 3.922523 16 17 18 19 16 H 0.000000 17 H 1.800837 0.000000 18 H 3.721726 2.079606 0.000000 19 H 5.101571 3.721795 1.800439 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): 1.1861816 0.7319514 0.6791015 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 328.2313331253 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130422618476E-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=9.26D-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 0.000048584 -0.000012983 0.000073744 2 6 -0.000026465 0.000007116 0.000028955 3 6 0.000033417 0.000013220 0.000050241 4 6 0.000083116 0.000009346 0.000091691 5 6 0.000200017 0.000013376 0.000147011 6 6 0.000181475 0.000032380 0.000132813 7 1 0.000000328 -0.000004112 0.000006521 8 1 0.000028396 0.000000174 0.000005979 9 6 0.000043172 0.000011419 0.000036376 10 6 0.000044911 0.000014505 0.000050149 11 1 -0.000016961 -0.000009490 0.000009849 12 1 0.000032794 0.000009294 0.000004509 13 16 -0.000226068 -0.000006552 -0.000334067 14 8 -0.000274871 -0.000100339 -0.000241214 15 8 -0.000155376 0.000006251 -0.000083786 16 1 -0.000000563 -0.000001007 0.000004296 17 1 0.000007136 0.000006664 0.000006617 18 1 -0.000012384 0.000009322 0.000008313 19 1 0.000009342 0.000001415 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334067 RMS 0.000092824 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 = 0.031755847 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.33978 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746364 2.134058 0.820761 2 6 0 1.497424 1.547873 -0.131149 3 6 0 1.748710 0.095995 -0.149888 4 6 0 1.125535 -0.714373 0.930004 5 6 0 0.324910 0.006763 1.935038 6 6 0 0.145887 1.340886 1.886717 7 1 0 0.562329 3.207040 0.830329 8 1 0 -0.441408 1.871864 2.634097 9 6 0 1.265305 -2.048094 1.011119 10 6 0 2.509855 -0.443428 -1.116654 11 1 0 1.949544 2.127546 -0.936995 12 1 0 -0.113745 -0.599412 2.728169 13 16 0 -1.988882 -0.234066 -0.834878 14 8 0 -1.581213 0.651212 -1.848411 15 8 0 -2.117260 -1.621093 -0.641367 16 1 0 2.962553 0.135680 -1.908160 17 1 0 2.731238 -1.498411 -1.187587 18 1 0 1.835297 -2.635548 0.305667 19 1 0 0.811178 -2.647861 1.786386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469931 1.473582 0.000000 4 C 2.875633 2.526283 1.487014 0.000000 5 C 2.438159 2.831773 2.526279 1.473476 0.000000 6 C 1.458066 2.437474 2.875162 2.469636 1.346948 7 H 1.088693 2.133467 3.470869 3.962906 3.393895 8 H 2.183514 3.392731 3.962436 3.471004 2.134135 9 C 4.218522 3.780163 2.485706 1.343475 2.441394 10 C 3.675175 2.441621 1.343486 2.485670 3.780142 11 H 2.130116 1.090789 2.187937 3.498740 3.922465 12 H 3.442361 3.922040 3.497934 2.186877 1.090378 13 S 3.978784 3.978049 3.814150 3.611800 3.617191 14 O 3.839392 3.637444 3.779105 4.112286 4.285220 15 O 4.943614 4.834109 4.258599 3.715787 3.905378 16 H 4.043764 2.701603 2.136939 3.486029 4.663041 17 H 4.600872 3.452275 2.141100 2.770773 4.219804 18 H 4.919373 4.219712 2.770623 2.141137 3.452234 19 H 4.878871 4.663910 3.486670 2.137892 2.702884 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 1.088775 2.458406 0.000000 9 C 3.674908 5.305025 4.573073 0.000000 10 C 4.218099 4.572692 5.304589 2.941304 0.000000 11 H 3.441710 2.492611 4.305197 4.658250 2.637447 12 H 2.130776 4.306734 2.494678 2.636043 4.657281 13 S 3.800631 4.595955 4.343202 4.157900 4.512412 14 O 4.172494 4.278163 4.783516 4.854465 4.297737 15 O 4.504039 5.714627 5.073253 3.788772 4.798227 16 H 4.877215 4.763786 5.935772 4.021406 1.080178 17 H 4.919044 5.560344 6.002475 2.699151 1.080293 18 H 4.600635 6.002629 5.560731 1.080580 2.698780 19 H 4.045093 5.937663 4.766078 1.080274 4.021525 11 12 13 14 15 11 H 0.000000 12 H 5.012673 0.000000 13 S 4.593347 4.042885 0.000000 14 O 3.934016 4.966146 1.406115 0.000000 15 O 5.538825 4.051133 1.406332 2.628245 0.000000 16 H 2.436571 5.612443 5.079897 4.573310 5.522275 17 H 3.717715 4.922933 4.899235 4.863620 4.880711 18 H 4.923852 3.716601 4.657499 5.207243 4.189117 19 H 5.614017 2.436920 4.531860 5.460692 3.940049 16 17 18 19 16 H 0.000000 17 H 1.800829 0.000000 18 H 3.721752 2.079807 0.000000 19 H 5.101586 3.721878 1.800416 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): 1.1849553 0.7256576 0.6743023 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 327.8574532314 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000006 -0.000076 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130933830844E-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=9.21D-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 0.000040269 -0.000016046 0.000068401 2 6 -0.000032100 0.000005904 0.000025968 3 6 0.000028021 0.000012634 0.000046252 4 6 0.000075080 0.000007806 0.000086988 5 6 0.000189595 0.000011401 0.000137031 6 6 0.000171299 0.000031849 0.000121446 7 1 -0.000000453 -0.000004805 0.000006313 8 1 0.000027853 -0.000000088 0.000003952 9 6 0.000036847 0.000011391 0.000032372 10 6 0.000041013 0.000013363 0.000047280 11 1 -0.000017851 -0.000010586 0.000011124 12 1 0.000032421 0.000009918 0.000001989 13 16 -0.000186037 0.000000232 -0.000310859 14 8 -0.000258525 -0.000098455 -0.000219000 15 8 -0.000148770 0.000007942 -0.000080379 16 1 -0.000000811 -0.000001279 0.000004278 17 1 0.000006617 0.000007315 0.000006385 18 1 -0.000013272 0.000010097 0.000009137 19 1 0.000008805 0.000001406 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310859 RMS 0.000085716 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 = 0.037585257 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.64489 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749605 2.134392 0.825840 2 6 0 1.495239 1.547785 -0.130064 3 6 0 1.751134 0.096687 -0.146306 4 6 0 1.132358 -0.713445 0.936292 5 6 0 0.340266 0.008589 1.947421 6 6 0 0.159347 1.342416 1.898391 7 1 0 0.562734 3.206907 0.834010 8 1 0 -0.422032 1.874023 2.649934 9 6 0 1.268071 -2.047777 1.014109 10 6 0 2.513207 -0.442134 -1.112672 11 1 0 1.939900 2.126572 -0.940690 12 1 0 -0.091009 -0.596724 2.745240 13 16 0 -1.994739 -0.234782 -0.843626 14 8 0 -1.596612 0.646896 -1.864082 15 8 0 -2.126775 -1.620913 -0.646321 16 1 0 2.962819 0.136792 -1.906071 17 1 0 2.738789 -1.496391 -1.181169 18 1 0 1.831079 -2.635978 0.303687 19 1 0 0.817277 -2.647345 1.791467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438143 2.831789 2.526263 1.473473 0.000000 6 C 1.458080 2.437502 2.875138 2.469606 1.346934 7 H 1.088703 2.133469 3.470848 3.962839 3.393879 8 H 2.183540 3.392749 3.962390 3.470978 2.134120 9 C 4.218387 3.780053 2.485686 1.343471 2.441420 10 C 3.675134 2.441630 1.343482 2.485680 3.780078 11 H 2.130138 1.090794 2.187947 3.498697 3.922482 12 H 3.442343 3.922049 3.497906 2.186903 1.090375 13 S 3.991431 3.983297 3.824616 3.629871 3.647111 14 O 3.866919 3.657590 3.802748 4.140037 4.322787 15 O 4.954103 4.840057 4.270638 3.734985 3.933073 16 H 4.043768 2.701647 2.136951 3.486046 4.663005 17 H 4.600818 3.452281 2.141098 2.770787 4.219709 18 H 4.919214 4.219574 2.770622 2.141152 3.452262 19 H 4.878733 4.663800 3.486656 2.137890 2.702933 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 1.088772 2.458440 0.000000 9 C 3.674865 5.304869 4.573061 0.000000 10 C 4.218030 4.572681 5.304471 2.941368 0.000000 11 H 3.441751 2.492643 4.305239 4.658087 2.637520 12 H 2.130750 4.306715 2.494645 2.636184 4.657179 13 S 3.827048 4.604384 4.373263 4.169420 4.520725 14 O 4.209911 4.300713 4.823052 4.873567 4.317548 15 O 4.525841 5.721248 5.097649 3.803186 4.810035 16 H 4.877184 4.763828 5.935687 4.021438 1.080180 17 H 4.918947 5.560321 6.002319 2.699311 1.080295 18 H 4.600586 6.002437 5.560710 1.080582 2.698949 19 H 4.045059 5.937490 4.766091 1.080270 4.021587 11 12 13 14 15 11 H 0.000000 12 H 5.012685 0.000000 13 S 4.589857 4.078621 0.000000 14 O 3.943224 5.005925 1.406126 0.000000 15 O 5.537883 4.086072 1.406316 2.628112 0.000000 16 H 2.436709 5.612362 5.083723 4.588070 5.529961 17 H 3.717783 4.922787 4.910385 4.884235 4.896456 18 H 4.923637 3.716739 4.660360 5.217811 4.194935 19 H 5.613845 2.437152 4.546605 5.481052 3.957754 16 17 18 19 16 H 0.000000 17 H 1.800822 0.000000 18 H 3.721844 2.080239 0.000000 19 H 5.101623 3.722025 1.800392 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): 1.1838279 0.7195365 0.6696145 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 327.4914746906 Hartrees. Integral buffers will 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\wjb115\Chemistry\TStates\Exercise 3\Different Diels-Alder\Exo\exo_IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131408209294E-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 0.000032970 -0.000018888 0.000063663 2 6 -0.000036701 0.000004880 0.000023535 3 6 0.000023212 0.000012190 0.000042503 4 6 0.000067528 0.000006368 0.000082571 5 6 0.000179596 0.000009580 0.000127262 6 6 0.000161703 0.000031524 0.000110404 7 1 -0.000001119 -0.000005492 0.000006174 8 1 0.000027341 -0.000000335 0.000001934 9 6 0.000031001 0.000011576 0.000028611 10 6 0.000037321 0.000012306 0.000044495 11 1 -0.000018608 -0.000011671 0.000012480 12 1 0.000032036 0.000010553 -0.000000542 13 16 -0.000150783 0.000005294 -0.000290079 14 8 -0.000242617 -0.000096518 -0.000197143 15 8 -0.000142105 0.000009871 -0.000076948 16 1 -0.000001030 -0.000001543 0.000004268 17 1 0.000006070 0.000007986 0.000006138 18 1 -0.000014116 0.000010912 0.000010009 19 1 0.000008302 0.000001407 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290079 RMS 0.000079257 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 = 0.044153988 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.95000 # 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 -14.95000 2 -0.02263 -14.64489 3 -0.02258 -14.33978 4 -0.02252 -14.03467 5 -0.02246 -13.72956 6 -0.02240 -13.42445 7 -0.02233 -13.11934 8 -0.02226 -12.81423 9 -0.02218 -12.50912 10 -0.02209 -12.20400 11 -0.02200 -11.89889 12 -0.02191 -11.59378 13 -0.02180 -11.28867 14 -0.02169 -10.98356 15 -0.02157 -10.67845 16 -0.02144 -10.37334 17 -0.02131 -10.06822 18 -0.02116 -9.76311 19 -0.02100 -9.45800 20 -0.02083 -9.15289 21 -0.02064 -8.84777 22 -0.02044 -8.54265 23 -0.02022 -8.23753 24 -0.01998 -7.93241 25 -0.01972 -7.62729 26 -0.01944 -7.32217 27 -0.01913 -7.01706 28 -0.01880 -6.71195 29 -0.01843 -6.40685 30 -0.01803 -6.10176 31 -0.01759 -5.79667 32 -0.01712 -5.49158 33 -0.01659 -5.18649 34 -0.01602 -4.88139 35 -0.01540 -4.57629 36 -0.01471 -4.27118 37 -0.01396 -3.96607 38 -0.01314 -3.66095 39 -0.01224 -3.35582 40 -0.01126 -3.05070 41 -0.01020 -2.74558 42 -0.00906 -2.44046 43 -0.00783 -2.13535 44 -0.00653 -1.83025 45 -0.00518 -1.52516 46 -0.00380 -1.22009 47 -0.00246 -0.91504 48 -0.00126 -0.61001 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30508 52 -0.00199 0.61014 53 -0.00470 0.91522 54 -0.00847 1.22032 55 -0.01299 1.52540 56 -0.01785 1.83045 57 -0.02262 2.13540 58 -0.02692 2.44010 59 -0.03054 2.74442 60 -0.03346 3.04853 61 -0.03574 3.35269 62 -0.03745 3.65654 63 -0.03871 3.95989 64 -0.03964 4.26346 65 -0.04035 4.56752 66 -0.04090 4.87192 67 -0.04131 5.17654 68 -0.04161 5.48132 69 -0.04179 5.78601 70 -0.04188 6.08710 -------------------------------------------------------------------------- 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 0.749605 2.134392 0.825840 2 6 0 1.495239 1.547785 -0.130064 3 6 0 1.751134 0.096687 -0.146306 4 6 0 1.132358 -0.713445 0.936292 5 6 0 0.340266 0.008589 1.947421 6 6 0 0.159347 1.342416 1.898391 7 1 0 0.562734 3.206907 0.834010 8 1 0 -0.422032 1.874023 2.649934 9 6 0 1.268071 -2.047777 1.014109 10 6 0 2.513207 -0.442134 -1.112672 11 1 0 1.939900 2.126572 -0.940690 12 1 0 -0.091009 -0.596724 2.745240 13 16 0 -1.994739 -0.234782 -0.843626 14 8 0 -1.596612 0.646896 -1.864082 15 8 0 -2.126775 -1.620913 -0.646321 16 1 0 2.962819 0.136792 -1.906071 17 1 0 2.738789 -1.496391 -1.181169 18 1 0 1.831079 -2.635978 0.303687 19 1 0 0.817277 -2.647345 1.791467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438143 2.831789 2.526263 1.473473 0.000000 6 C 1.458080 2.437502 2.875138 2.469606 1.346934 7 H 1.088703 2.133469 3.470848 3.962839 3.393879 8 H 2.183540 3.392749 3.962390 3.470978 2.134120 9 C 4.218387 3.780053 2.485686 1.343471 2.441420 10 C 3.675134 2.441630 1.343482 2.485680 3.780078 11 H 2.130138 1.090794 2.187947 3.498697 3.922482 12 H 3.442343 3.922049 3.497906 2.186903 1.090375 13 S 3.991431 3.983297 3.824616 3.629871 3.647111 14 O 3.866919 3.657590 3.802748 4.140037 4.322787 15 O 4.954103 4.840057 4.270638 3.734985 3.933073 16 H 4.043768 2.701647 2.136951 3.486046 4.663005 17 H 4.600818 3.452281 2.141098 2.770787 4.219709 18 H 4.919214 4.219574 2.770622 2.141152 3.452262 19 H 4.878733 4.663800 3.486656 2.137890 2.702933 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 1.088772 2.458440 0.000000 9 C 3.674865 5.304869 4.573061 0.000000 10 C 4.218030 4.572681 5.304471 2.941368 0.000000 11 H 3.441751 2.492643 4.305239 4.658087 2.637520 12 H 2.130750 4.306715 2.494645 2.636184 4.657179 13 S 3.827048 4.604384 4.373263 4.169420 4.520725 14 O 4.209911 4.300713 4.823052 4.873567 4.317548 15 O 4.525841 5.721248 5.097649 3.803186 4.810035 16 H 4.877184 4.763828 5.935687 4.021438 1.080180 17 H 4.918947 5.560321 6.002319 2.699311 1.080295 18 H 4.600586 6.002437 5.560710 1.080582 2.698949 19 H 4.045059 5.937490 4.766091 1.080270 4.021587 11 12 13 14 15 11 H 0.000000 12 H 5.012685 0.000000 13 S 4.589857 4.078621 0.000000 14 O 3.943224 5.005925 1.406126 0.000000 15 O 5.537883 4.086072 1.406316 2.628112 0.000000 16 H 2.436709 5.612362 5.083723 4.588070 5.529961 17 H 3.717783 4.922787 4.910385 4.884235 4.896456 18 H 4.923637 3.716739 4.660360 5.217811 4.194935 19 H 5.613845 2.437152 4.546605 5.481052 3.957754 16 17 18 19 16 H 0.000000 17 H 1.800822 0.000000 18 H 3.721844 2.080239 0.000000 19 H 5.101623 3.722025 1.800392 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): 1.1838279 0.7195365 0.6696145 ********************************************************************** 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 -0.52407 -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 0.21133 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 0.00286 -0.00513 0.33346 0.36338 0.18081 2 1PX -0.00033 0.00024 0.02644 -0.01510 0.08287 3 1PY -0.00170 0.00158 -0.12206 -0.05667 -0.00688 4 1PZ -0.00054 0.00110 -0.00942 0.03606 -0.12037 5 2 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 6 1PX -0.00137 0.00172 -0.04705 -0.09402 0.01372 7 1PY -0.00139 0.00058 -0.06677 0.11809 -0.03232 8 1PZ 0.00047 -0.00060 0.08565 0.10951 -0.01147 9 3 C 1S 0.00469 -0.00338 0.38869 -0.30510 0.30415 10 1PX -0.00237 0.00076 -0.04048 -0.06632 0.08188 11 1PY -0.00025 -0.00158 0.01822 0.15878 0.11528 12 1PZ 0.00030 0.00033 0.05296 0.05944 -0.14585 13 4 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30360 14 1PX -0.00222 -0.00114 -0.00397 -0.07911 0.08650 15 1PY 0.00084 -0.00194 0.06723 0.14240 0.11088 16 1PZ -0.00151 0.00051 -0.01136 0.08616 -0.14903 17 5 C 1S 0.00440 -0.00017 0.35448 0.14072 -0.37599 18 1PX -0.00049 -0.00068 0.04818 -0.04994 -0.01431 19 1PY 0.00004 -0.00194 0.06260 0.18046 0.03403 20 1PZ -0.00254 0.00016 -0.08868 0.03089 0.01608 21 6 C 1S 0.00315 -0.00306 0.33849 0.37254 -0.16793 22 1PX 0.00002 -0.00056 0.06432 0.03432 0.01692 23 1PY -0.00135 -0.00049 -0.07224 0.00723 0.13583 24 1PZ -0.00158 0.00154 -0.08005 -0.05438 -0.05634 25 7 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 26 8 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 27 9 C 1S 0.00250 0.00183 0.18886 -0.33444 -0.30809 28 1PX -0.00093 -0.00080 -0.00884 -0.01050 0.03943 29 1PY 0.00155 0.00038 0.10681 -0.10192 -0.09673 30 1PZ -0.00063 -0.00007 -0.00978 0.03636 -0.03751 31 10 C 1S 0.00172 -0.00138 0.18628 -0.33610 0.30354 32 1PX -0.00117 0.00062 -0.06110 0.06357 -0.04862 33 1PY 0.00026 -0.00069 0.03844 -0.00861 0.08677 34 1PZ 0.00067 -0.00040 0.07838 -0.08867 0.04897 35 11 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 36 12 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17454 37 13 S 1S 0.63514 0.00094 -0.00405 0.00173 -0.00085 38 1PX 0.05467 -0.09975 0.00615 -0.00123 -0.00239 39 1PY -0.10320 -0.42720 -0.00026 -0.00010 -0.00266 40 1PZ -0.16982 0.22916 0.00889 0.00239 -0.00213 41 1D 0 -0.01438 -0.05051 -0.00026 -0.00029 -0.00056 42 1D+1 -0.02641 0.02179 0.00068 0.00012 -0.00007 43 1D-1 -0.07706 0.03634 0.00137 0.00014 0.00022 44 1D+2 -0.08030 -0.03725 0.00106 -0.00038 -0.00050 45 1D-2 0.03497 -0.00923 -0.00053 0.00018 0.00018 46 14 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00299 47 1PX -0.06811 0.05414 0.00350 0.00005 0.00058 48 1PY -0.18492 0.09792 0.00324 0.00079 0.00036 49 1PZ 0.16962 -0.14060 -0.00127 0.00036 -0.00076 50 15 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00585 51 1PX 0.03352 0.01079 0.00172 -0.00076 -0.00117 52 1PY 0.24934 0.17998 -0.00140 0.00127 0.00101 53 1PZ -0.06375 -0.00830 0.00209 0.00003 -0.00147 54 16 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 55 17 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 56 18 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 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 -0.29238 0.28340 -0.08730 -0.00242 0.24231 2 1PX -0.10549 -0.12718 0.12701 0.00118 0.02140 3 1PY -0.04131 0.08943 0.02348 -0.00157 0.14873 4 1PZ 0.16649 0.16618 -0.19305 0.00366 -0.06922 5 2 C 1S -0.28347 -0.21023 0.27504 0.00058 -0.14568 6 1PX 0.08500 -0.05733 0.06845 0.00309 -0.12247 7 1PY -0.15159 0.13593 0.14482 -0.00394 0.22551 8 1PZ -0.08700 0.05186 -0.13580 0.00046 0.12517 9 3 C 1S 0.14645 -0.16436 -0.22530 0.00611 -0.19660 10 1PX 0.10938 0.12874 0.11579 0.00108 0.02307 11 1PY -0.08558 -0.16484 0.19663 0.00121 -0.19772 12 1PZ -0.13544 -0.14543 -0.21264 0.00416 0.01795 13 4 C 1S -0.14580 -0.16491 -0.22667 0.00249 0.19487 14 1PX -0.02240 0.06901 -0.14116 0.00662 -0.10980 15 1PY 0.18818 -0.24374 -0.14105 0.00162 0.07631 16 1PZ -0.00494 -0.04758 0.23954 -0.00040 0.14730 17 5 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 18 1PX -0.07162 -0.06746 -0.10106 0.00442 0.10622 19 1PY 0.16711 0.12492 -0.08346 0.00400 -0.24575 20 1PZ 0.06655 0.07108 0.16899 0.00322 -0.10023 21 6 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 22 1PX -0.04993 -0.02681 -0.03982 0.00278 0.09435 23 1PY -0.16313 0.22718 -0.19932 0.00082 0.00996 24 1PZ 0.11248 -0.01573 0.10745 0.00403 -0.14303 25 7 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 26 8 H 1S 0.14131 0.19550 -0.04441 0.00304 -0.19625 27 9 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 28 1PX 0.01107 0.03912 -0.05168 0.00243 -0.05472 29 1PY -0.03653 -0.09496 -0.14541 0.00098 0.21356 30 1PZ -0.00811 -0.03690 0.10681 0.00008 0.03739 31 10 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 32 1PX -0.01932 0.04730 0.09760 -0.00190 0.11599 33 1PY 0.02551 -0.08474 0.04905 0.00207 -0.14197 34 1PZ 0.02211 -0.04794 -0.15220 0.00461 -0.13112 35 11 H 1S -0.11517 -0.08606 0.24814 -0.00042 -0.08025 36 12 H 1S 0.11526 -0.08855 0.25080 -0.00146 0.07767 37 13 S 1S 0.00115 -0.00199 -0.00398 -0.51942 -0.00596 38 1PX -0.00018 -0.00382 -0.00221 0.01885 0.00141 39 1PY 0.00072 -0.00031 -0.00011 -0.03412 -0.00043 40 1PZ 0.00129 -0.00259 -0.00028 -0.05553 0.00089 41 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 42 1D+1 0.00004 -0.00012 -0.00012 -0.00506 0.00005 43 1D-1 0.00001 -0.00023 -0.00040 -0.01220 -0.00027 44 1D+2 0.00004 -0.00047 -0.00031 -0.01411 -0.00010 45 1D-2 0.00005 0.00007 0.00011 0.00574 -0.00004 46 14 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 47 1PX -0.00049 -0.00196 0.00026 0.08701 0.00118 48 1PY -0.00029 0.00016 0.00198 0.17910 0.00281 49 1PZ 0.00011 -0.00126 -0.00204 -0.22682 -0.00279 50 15 O 1S -0.00086 0.00321 0.00403 0.52098 0.00520 51 1PX -0.00061 -0.00114 -0.00074 -0.02477 0.00038 52 1PY 0.00044 -0.00085 -0.00201 -0.29947 -0.00317 53 1PZ 0.00010 -0.00078 0.00108 0.03026 0.00135 54 16 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 55 17 H 1S 0.13992 0.19790 0.07835 -0.00443 0.21314 56 18 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 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 0.03048 0.02513 -0.18720 -0.00189 -0.00196 2 1PX -0.08281 -0.17054 0.02954 -0.02722 -0.01457 3 1PY 0.36678 -0.07661 -0.16201 0.00562 -0.00134 4 1PZ 0.03375 0.27108 -0.00425 -0.01759 -0.01029 5 2 C 1S 0.01093 -0.06930 0.17602 -0.00235 0.00008 6 1PX 0.13983 0.07758 0.09516 -0.02447 -0.01077 7 1PY 0.09675 -0.28778 0.10239 -0.00178 -0.00073 8 1PZ -0.22935 -0.04152 -0.16911 -0.02371 -0.00978 9 3 C 1S 0.10067 0.02314 -0.21363 -0.00177 0.00009 10 1PX 0.08787 0.03912 -0.09685 -0.03443 -0.00924 11 1PY -0.06501 0.28410 0.07646 -0.00746 -0.00276 12 1PZ -0.11264 -0.12288 0.11513 -0.02137 -0.00564 13 4 C 1S 0.10136 0.02623 0.21247 -0.00498 -0.00015 14 1PX 0.01956 -0.17756 0.02095 -0.03885 -0.01228 15 1PY -0.15824 -0.00086 -0.16711 -0.00171 -0.00207 16 1PZ 0.00864 0.25745 -0.00316 -0.03008 -0.01059 17 5 C 1S 0.00812 -0.07259 -0.17212 -0.00308 -0.00339 18 1PX -0.08794 0.15334 0.07749 -0.03534 -0.01931 19 1PY -0.21406 -0.18183 0.14050 -0.00728 -0.00313 20 1PZ 0.18453 -0.18892 -0.15282 -0.01983 -0.01318 21 6 C 1S 0.02833 0.03319 0.18333 -0.00259 -0.00139 22 1PX -0.19865 0.07775 -0.09329 -0.03299 -0.02012 23 1PY 0.22180 0.26222 0.07030 -0.00162 -0.00165 24 1PZ 0.24536 -0.18114 0.12081 -0.01370 -0.01120 25 7 H 1S 0.26201 -0.01476 -0.20772 0.00646 0.00016 26 8 H 1S 0.26779 -0.00671 0.20882 0.00415 0.00138 27 9 C 1S -0.09142 0.03309 -0.03469 -0.00216 -0.00023 28 1PX -0.06093 -0.19292 0.00086 -0.02171 -0.00659 29 1PY 0.26812 -0.00253 0.35403 -0.00968 -0.00079 30 1PZ 0.03594 0.28176 -0.07753 -0.01825 -0.00593 31 10 C 1S -0.08944 0.03358 0.03481 -0.00088 0.00004 32 1PX -0.14365 0.04613 0.20959 -0.01755 -0.00465 33 1PY 0.16203 0.30867 -0.08686 -0.00666 -0.00261 34 1PZ 0.16690 -0.14023 -0.28353 -0.01259 -0.00232 35 11 H 1S 0.18358 -0.08513 0.24331 0.00415 0.00202 36 12 H 1S 0.18924 -0.09220 -0.24391 0.00173 -0.00109 37 13 S 1S 0.00106 0.00013 -0.00029 -0.00062 0.12059 38 1PX -0.00564 0.00411 0.00179 0.57623 -0.15335 39 1PY -0.00175 0.00090 -0.00102 -0.02495 0.27951 40 1PZ -0.00274 0.00310 -0.00080 0.20486 0.45522 41 1D 0 0.00025 -0.00011 -0.00016 -0.02098 -0.04081 42 1D+1 0.00006 -0.00013 -0.00007 -0.03168 0.00424 43 1D-1 -0.00008 -0.00034 0.00039 -0.00667 -0.09508 44 1D+2 -0.00023 0.00008 0.00009 0.00876 -0.04445 45 1D-2 -0.00002 -0.00010 -0.00005 -0.02164 0.03705 46 14 O 1S 0.00004 0.00038 -0.00022 0.00135 0.08744 47 1PX -0.00380 0.00324 0.00213 0.52079 -0.09426 48 1PY -0.00091 0.00076 -0.00060 -0.02118 0.46458 49 1PZ -0.00240 0.00176 -0.00039 0.18446 0.31142 50 15 O 1S -0.00308 0.00075 -0.00043 0.00086 0.08622 51 1PX -0.00305 0.00330 0.00125 0.52112 -0.19032 52 1PY 0.00309 -0.00077 0.00041 -0.02294 0.05643 53 1PZ -0.00182 0.00348 -0.00170 0.18612 0.53308 54 16 H 1S -0.10282 0.19875 0.19125 -0.00120 -0.00111 55 17 H 1S -0.18239 -0.17666 0.11432 0.00243 0.00113 56 18 H 1S -0.18493 -0.17798 -0.11058 0.00367 0.00048 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 -0.52407 -0.50572 -0.49315 1 1 C 1S 0.00054 0.02368 -0.05505 -0.06302 -0.00002 2 1PX 0.00254 0.10817 -0.09087 0.06280 0.28390 3 1PY -0.00014 -0.24624 0.29873 -0.12289 0.04912 4 1PZ 0.00305 -0.08690 0.06193 -0.04272 0.20114 5 2 C 1S 0.00007 0.06690 0.01917 0.06925 -0.00117 6 1PX 0.00326 -0.18090 0.12408 0.00546 0.29557 7 1PY 0.00064 -0.23304 -0.11038 0.15162 0.05170 8 1PZ 0.00132 0.33475 -0.15747 -0.02603 0.18901 9 3 C 1S 0.00021 0.04895 0.04901 0.00907 -0.00433 10 1PX 0.00161 -0.09982 -0.21549 0.06136 0.33277 11 1PY 0.00015 0.14637 0.11136 -0.15225 0.05642 12 1PZ 0.00081 0.11862 0.28200 -0.02472 0.22551 13 4 C 1S -0.00077 -0.03855 0.05949 -0.01018 0.00291 14 1PX -0.00192 0.06188 -0.03355 -0.06609 0.33675 15 1PY 0.00134 -0.10450 0.41006 0.10190 0.04970 16 1PZ -0.00120 -0.05469 -0.03924 0.10124 0.23264 17 5 C 1S -0.00055 -0.06177 0.03226 -0.07006 0.00358 18 1PX -0.00021 -0.15386 0.08408 0.09473 0.30840 19 1PY 0.00148 -0.29682 -0.16872 -0.02297 0.04880 20 1PZ -0.00292 0.31787 -0.08015 -0.11638 0.19760 21 6 C 1S 0.00061 -0.03536 -0.04644 0.06310 0.00071 22 1PX 0.00232 -0.13632 -0.12578 -0.05253 0.30203 23 1PY -0.00045 0.26565 0.16445 0.10013 0.04642 24 1PZ -0.00128 0.15661 0.15318 0.07437 0.19088 25 7 H 1S -0.00022 -0.17636 0.20097 -0.13604 0.00103 26 8 H 1S -0.00143 0.20816 0.16568 0.13420 -0.00439 27 9 C 1S 0.00018 -0.02639 -0.01936 -0.03808 0.00255 28 1PX -0.00044 -0.03075 0.08125 -0.25222 0.22909 29 1PY -0.00240 0.09345 -0.36318 -0.10090 0.03079 30 1PZ -0.00154 0.03432 -0.04568 0.40689 0.12447 31 10 C 1S -0.00016 0.02171 -0.02334 0.03965 -0.00235 32 1PX 0.00052 0.09570 0.17556 -0.11406 0.21109 33 1PY 0.00025 -0.13329 -0.20238 -0.38321 0.05022 34 1PZ 0.00102 -0.09909 -0.20439 0.27525 0.14107 35 11 H 1S 0.00065 -0.28684 0.09353 0.10177 0.00545 36 12 H 1S -0.00207 0.30093 0.02299 -0.10883 -0.00139 37 13 S 1S -0.00053 -0.00018 -0.00028 0.00008 0.00342 38 1PX -0.07455 0.00173 -0.00723 0.00118 0.04316 39 1PY -0.31985 -0.00122 0.00005 -0.00034 0.00663 40 1PZ 0.17073 0.00191 -0.00353 0.00003 0.03060 41 1D 0 -0.03672 -0.00021 0.00044 0.00019 -0.00464 42 1D+1 0.01580 -0.00024 0.00059 -0.00005 -0.00551 43 1D-1 0.02663 -0.00048 0.00059 -0.00030 -0.01065 44 1D+2 -0.02701 -0.00026 0.00036 -0.00001 -0.00530 45 1D-2 -0.00663 -0.00012 0.00030 -0.00034 -0.00008 46 14 O 1S 0.33351 0.00142 -0.00018 -0.00019 -0.00049 47 1PX 0.17399 0.00251 -0.00730 0.00022 0.04650 48 1PY 0.27035 0.00096 -0.00039 -0.00099 0.01077 49 1PZ -0.46399 -0.00039 -0.00378 0.00002 0.04520 50 15 O 1S -0.33356 -0.00133 0.00026 -0.00025 0.00028 51 1PX 0.02115 0.00277 -0.00853 0.00259 0.05372 52 1PY 0.56396 0.00261 -0.00096 -0.00002 0.01118 53 1PZ 0.01409 0.00304 -0.00433 0.00154 0.05103 54 16 H 1S -0.00032 0.03307 0.07707 -0.30735 0.00720 55 17 H 1S -0.00014 0.12111 0.17708 0.23894 -0.00999 56 18 H 1S 0.00152 -0.07268 0.19545 -0.24682 0.01588 57 19 H 1S 0.00025 -0.01498 0.09160 0.30736 -0.01585 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 0.01168 -0.02548 0.00023 0.00044 -0.01701 2 1PX -0.17160 0.12008 0.01085 0.00729 0.09001 3 1PY -0.20359 -0.23597 0.00325 0.00067 0.20645 4 1PZ 0.29077 -0.12809 0.00848 0.00523 -0.17541 5 2 C 1S 0.07226 -0.02362 0.00131 0.00041 0.02906 6 1PX 0.14502 -0.12427 0.01587 0.00758 -0.06285 7 1PY -0.06797 0.30450 0.00083 0.00260 -0.26067 8 1PZ -0.20987 0.09800 0.00893 0.00435 0.17533 9 3 C 1S -0.06540 -0.06532 0.00072 -0.00007 -0.02045 10 1PX 0.05968 0.11303 0.00339 -0.00117 0.11032 11 1PY 0.10257 -0.24464 0.00258 -0.00125 0.31031 12 1PZ -0.12250 -0.11317 0.00370 0.00006 -0.21607 13 4 C 1S -0.06387 0.06203 -0.00068 0.00008 -0.02612 14 1PX -0.08149 -0.12742 -0.01695 -0.00848 -0.20653 15 1PY -0.07724 0.22943 -0.00317 -0.00072 -0.10856 16 1PZ 0.13008 0.12611 -0.01281 -0.00733 0.31116 17 5 C 1S 0.06982 0.02495 -0.00036 -0.00048 0.03019 18 1PX 0.00827 0.15268 -0.01191 -0.00574 0.14792 19 1PY -0.25246 -0.25155 -0.00018 -0.00044 0.06255 20 1PZ 0.03724 -0.17905 -0.00711 -0.00367 -0.26057 21 6 C 1S 0.01866 0.02478 0.00004 0.00032 -0.02198 22 1PX 0.14771 -0.11705 -0.00255 -0.00006 -0.14050 23 1PY 0.22373 0.23826 -0.00186 -0.00003 -0.10613 24 1PZ -0.28822 0.10952 -0.00281 -0.00105 0.22245 25 7 H 1S -0.12357 -0.22901 0.00101 -0.00061 0.15312 26 8 H 1S -0.12011 0.23149 -0.00132 -0.00050 0.14286 27 9 C 1S -0.02997 -0.03499 -0.00087 -0.00038 0.02496 28 1PX 0.17414 0.14710 -0.01641 -0.00742 0.08808 29 1PY 0.04130 -0.21144 -0.00138 -0.00146 0.09558 30 1PZ -0.26707 -0.18264 -0.01190 -0.00605 -0.16100 31 10 C 1S -0.02986 0.03681 -0.00032 -0.00017 0.02345 32 1PX -0.06974 -0.10132 0.00470 -0.00042 -0.06662 33 1PY -0.27969 0.29236 -0.00050 0.00064 -0.13497 34 1PZ 0.16062 0.06615 0.00186 -0.00106 0.14415 35 11 H 1S 0.17281 0.01895 0.00014 0.00090 -0.24410 36 12 H 1S 0.16138 -0.03001 -0.00014 0.00007 -0.23651 37 13 S 1S -0.00009 0.00017 0.00012 -0.00005 -0.00012 38 1PX -0.00057 -0.00021 -0.00048 -0.01472 0.00024 39 1PY 0.00020 0.00022 0.00260 -0.06296 -0.00011 40 1PZ -0.00091 -0.00024 -0.00183 0.03270 0.00036 41 1D 0 0.00017 0.00031 0.05017 0.13830 0.00029 42 1D+1 0.00000 0.00060 0.08037 -0.05619 -0.00021 43 1D-1 0.00027 0.00016 -0.05980 -0.10041 -0.00015 44 1D+2 0.00018 -0.00001 -0.05176 0.09868 0.00027 45 1D-2 0.00008 -0.00087 -0.17016 0.01917 0.00027 46 14 O 1S -0.00042 -0.00004 -0.00052 -0.00277 0.00014 47 1PX -0.00023 -0.00397 -0.65490 0.05393 0.00116 48 1PY -0.00103 0.00040 0.05515 -0.60875 -0.00162 49 1PZ -0.00025 -0.00150 -0.21510 -0.32128 -0.00041 50 15 O 1S 0.00035 0.00024 0.00043 0.00241 0.00010 51 1PX -0.00102 0.00219 0.65961 -0.20190 -0.00104 52 1PY -0.00097 -0.00127 -0.02960 -0.02246 -0.00004 53 1PZ -0.00145 -0.00096 0.19986 0.65867 0.00107 54 16 H 1S -0.23609 0.07451 -0.00010 0.00074 -0.17022 55 17 H 1S 0.18712 -0.21320 0.00089 -0.00060 0.11999 56 18 H 1S 0.18418 0.21554 0.00004 0.00045 0.11368 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 0.00089 0.00017 -0.00050 0.00043 0.00047 2 1PX 0.28164 0.31602 0.00937 -0.27306 0.26021 3 1PY 0.04832 0.04933 0.00200 -0.04603 0.04342 4 1PZ 0.18969 0.21945 0.00591 -0.18321 0.17640 5 2 C 1S -0.00088 -0.00004 -0.00045 -0.00089 -0.00148 6 1PX 0.06738 0.39455 0.00272 -0.29726 -0.30035 7 1PY 0.01007 0.07256 0.00028 -0.05041 -0.05021 8 1PZ 0.04658 0.26147 0.00196 -0.20174 -0.20258 9 3 C 1S -0.00136 0.00051 -0.00048 -0.00134 0.00026 10 1PX -0.36240 0.18902 -0.00753 0.19687 -0.19182 11 1PY -0.05835 0.02576 -0.00117 0.03362 -0.03260 12 1PZ -0.25824 0.13745 -0.00607 0.13383 -0.13280 13 4 C 1S -0.00108 0.00051 -0.00119 0.00055 -0.00173 14 1PX -0.21069 -0.35268 0.01183 -0.19682 -0.19490 15 1PY -0.03137 -0.04934 0.00036 -0.02864 -0.02938 16 1PZ -0.13588 -0.25226 0.00747 -0.13295 -0.13333 17 5 C 1S 0.00145 -0.00045 -0.00198 -0.00099 0.00207 18 1PX 0.28338 -0.28972 0.01194 0.29629 -0.30663 19 1PY 0.04726 -0.04803 0.00221 0.04899 -0.04808 20 1PZ 0.18478 -0.18181 0.00856 0.19963 -0.20441 21 6 C 1S -0.00036 -0.00034 -0.00134 -0.00055 -0.00211 22 1PX 0.41634 -0.09184 0.01327 0.25893 0.28278 23 1PY 0.06421 -0.01049 0.00230 0.04011 0.04707 24 1PZ 0.27708 -0.06897 0.00921 0.17287 0.18767 25 7 H 1S 0.00139 -0.00363 0.00046 0.00064 -0.00019 26 8 H 1S 0.00063 -0.00396 0.00034 0.00079 0.00101 27 9 C 1S -0.00069 -0.00174 -0.00002 0.00007 0.00058 28 1PX -0.19279 -0.35231 0.01360 -0.37088 0.36322 29 1PY -0.02594 -0.05102 0.00284 -0.05033 0.04919 30 1PZ -0.13172 -0.23734 0.00918 -0.25368 0.24743 31 10 C 1S 0.00068 -0.00032 0.00007 0.00119 0.00087 32 1PX -0.35052 0.19422 -0.01140 0.37198 0.35377 33 1PY -0.06144 0.03351 -0.00185 0.06340 0.06066 34 1PZ -0.23832 0.13169 -0.00738 0.25972 0.24576 35 11 H 1S -0.00241 0.00451 -0.00003 0.00159 0.00127 36 12 H 1S -0.00151 0.00690 0.00012 0.00150 -0.00065 37 13 S 1S -0.00722 0.00743 0.51269 0.00856 -0.00185 38 1PX -0.00131 -0.00116 -0.08365 -0.00436 0.08263 39 1PY -0.00098 0.00356 0.15045 0.00112 -0.00512 40 1PZ -0.00347 0.00389 0.24468 0.00050 0.02765 41 1D 0 -0.00353 -0.00200 0.06434 0.00069 0.00468 42 1D+1 -0.00118 -0.00033 0.06093 0.00068 0.00691 43 1D-1 -0.00545 0.00928 0.25844 0.00335 0.00028 44 1D+2 -0.00452 0.00529 0.23139 0.00394 -0.00202 45 1D-2 0.00313 0.00477 -0.11417 -0.00172 0.00431 46 14 O 1S -0.00060 0.00123 0.00951 -0.00068 0.00000 47 1PX -0.00237 0.01979 0.17041 0.00339 -0.05004 48 1PY 0.00953 0.00787 0.13753 0.00308 0.00234 49 1PZ 0.01807 0.00526 -0.45233 -0.00638 -0.01629 50 15 O 1S -0.00062 0.00079 0.00917 -0.00069 -0.00012 51 1PX -0.00650 -0.02877 0.02442 -0.00061 -0.04800 52 1PY 0.00907 -0.01378 -0.48810 -0.00673 0.00141 53 1PZ 0.00583 -0.02861 -0.11607 0.00274 -0.01677 54 16 H 1S -0.00301 0.00196 -0.00015 -0.00126 -0.00059 55 17 H 1S 0.00193 -0.00121 0.00004 -0.00006 -0.00032 56 18 H 1S 0.00052 -0.00128 -0.00021 0.00077 -0.00100 57 19 H 1S -0.00060 0.00342 -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 -0.00117 -0.00051 0.00101 -0.00095 -0.00214 2 1PX -0.03667 -0.00014 -0.14714 0.40826 0.27834 3 1PY -0.00565 0.00016 -0.02592 0.06970 0.04908 4 1PZ -0.02511 -0.00043 -0.09612 0.27481 0.18723 5 2 C 1S -0.00068 0.00018 0.00010 0.00047 -0.00156 6 1PX 0.04375 -0.00236 -0.07995 -0.39473 -0.29445 7 1PY 0.00793 -0.00042 -0.01535 -0.06923 -0.04737 8 1PZ 0.02895 -0.00206 -0.05439 -0.26528 -0.19614 9 3 C 1S -0.00235 0.00021 -0.00025 0.00120 -0.00348 10 1PX 0.02571 0.00244 0.41271 0.01790 0.36811 11 1PY 0.00471 0.00024 0.06789 0.00073 0.06715 12 1PZ 0.01581 0.00175 0.28758 0.01483 0.25254 13 4 C 1S -0.00302 -0.00016 -0.00086 -0.00281 0.00633 14 1PX 0.02027 0.00034 0.01066 0.42371 -0.36099 15 1PY 0.00163 -0.00026 0.00095 0.05828 -0.04418 16 1PZ 0.01322 -0.00077 0.00439 0.28883 -0.24228 17 5 C 1S -0.00353 -0.00128 0.00276 0.00178 -0.00722 18 1PX 0.04617 -0.00061 -0.39019 -0.11619 0.26915 19 1PY 0.00802 -0.00019 -0.06012 -0.02022 0.04731 20 1PZ 0.03227 -0.00078 -0.25906 -0.07992 0.18711 21 6 C 1S -0.00166 -0.00160 -0.00447 0.00149 0.00324 22 1PX -0.02466 0.00973 0.42264 -0.10186 -0.26677 23 1PY -0.00354 0.00185 0.06896 -0.01591 -0.04155 24 1PZ -0.01603 0.00617 0.28261 -0.06901 -0.17839 25 7 H 1S 0.00067 0.00020 0.00063 0.00024 -0.00070 26 8 H 1S 0.00077 0.00051 0.00262 -0.00108 -0.00441 27 9 C 1S 0.00003 0.00054 0.00025 -0.00117 0.00204 28 1PX -0.02942 -0.00163 -0.01372 -0.38339 0.21956 29 1PY -0.00361 -0.00019 -0.00105 -0.05244 0.03209 30 1PZ -0.01989 -0.00105 -0.00924 -0.26162 0.15034 31 10 C 1S 0.00004 0.00024 -0.00071 -0.00055 0.00213 32 1PX -0.03722 -0.00361 -0.37698 -0.02120 -0.22708 33 1PY -0.00604 -0.00068 -0.06419 -0.00402 -0.03653 34 1PZ -0.02527 -0.00250 -0.26104 -0.01558 -0.15349 35 11 H 1S 0.00033 0.00002 0.00225 0.00177 0.00190 36 12 H 1S 0.00098 0.00012 -0.00168 -0.00216 0.00457 37 13 S 1S 0.00451 -0.16050 0.00148 0.00128 -0.00020 38 1PX 0.73636 -0.20152 0.00292 0.01682 -0.00042 39 1PY -0.03026 0.37347 -0.00830 -0.00022 0.00158 40 1PZ 0.26484 0.60895 -0.00407 0.00503 -0.00021 41 1D 0 0.03972 0.02197 0.00129 0.00111 -0.00035 42 1D+1 0.05353 -0.07791 0.00064 0.00112 0.00013 43 1D-1 0.01221 -0.05709 -0.00020 0.00061 0.00002 44 1D+2 -0.01996 -0.13877 0.00210 -0.00090 -0.00024 45 1D-2 0.03829 0.03223 0.00010 0.00065 -0.00016 46 14 O 1S -0.00012 0.09881 0.00030 -0.00061 -0.00029 47 1PX -0.40250 -0.00499 -0.00101 -0.00830 0.00024 48 1PY 0.01720 -0.43099 0.00332 0.00099 -0.00039 49 1PZ -0.14524 -0.03539 0.00301 -0.00359 -0.00054 50 15 O 1S -0.00025 0.09858 -0.00240 -0.00001 0.00047 51 1PX -0.40251 0.13879 -0.00229 -0.00755 0.00013 52 1PY 0.01524 0.18352 -0.00463 0.00054 0.00069 53 1PZ -0.14414 -0.36548 0.00223 -0.00218 -0.00001 54 16 H 1S -0.00015 -0.00011 0.00135 0.00111 -0.00096 55 17 H 1S 0.00002 -0.00011 -0.00022 -0.00073 0.00104 56 18 H 1S -0.00018 -0.00026 -0.00016 0.00107 0.00049 57 19 H 1S 0.00007 -0.00010 0.00018 0.00147 -0.00134 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 -0.00078 0.08626 -0.00002 -0.18345 0.15683 2 1PX 0.00012 -0.13526 -0.03764 0.13218 -0.19523 3 1PY -0.00060 -0.12992 0.10871 0.22896 -0.10256 4 1PZ 0.00046 0.23350 0.02326 -0.25495 0.31905 5 2 C 1S -0.00108 0.04654 -0.17508 -0.12298 -0.16358 6 1PX 0.00184 -0.05039 -0.08350 -0.01998 -0.13279 7 1PY -0.00005 -0.10822 0.41236 0.21016 0.32967 8 1PZ 0.00193 0.10444 0.02467 -0.02356 0.11156 9 3 C 1S -0.00033 0.13267 0.12144 0.38383 0.20363 10 1PX 0.00224 -0.16950 -0.08714 -0.18752 -0.05143 11 1PY -0.00035 -0.30795 0.43614 -0.00158 0.30619 12 1PZ 0.00232 0.31903 0.01036 0.27874 0.00490 13 4 C 1S -0.00023 -0.08335 0.18847 -0.37464 -0.19403 14 1PX -0.00190 -0.28232 -0.16225 -0.06355 0.15241 15 1PY -0.00051 -0.12811 0.30758 -0.28635 -0.13441 16 1PZ -0.00039 0.43754 0.19022 0.14503 -0.20021 17 5 C 1S 0.00094 -0.09496 -0.16647 0.10925 0.14624 18 1PX -0.00441 -0.13891 -0.21287 0.10714 0.15208 19 1PY -0.00149 0.00325 0.25574 -0.05776 -0.28225 20 1PZ -0.00247 0.21041 0.24479 -0.14076 -0.15395 21 6 C 1S -0.00089 -0.07833 0.01978 0.18145 -0.14755 22 1PX 0.00366 -0.11931 -0.02634 0.16089 -0.10470 23 1PY 0.00016 -0.16074 0.14555 0.17296 -0.30437 24 1PZ 0.00283 0.21514 0.01343 -0.28216 0.22438 25 7 H 1S 0.00096 0.05097 -0.17043 -0.07796 -0.08306 26 8 H 1S 0.00064 -0.10386 -0.15981 0.07143 0.07466 27 9 C 1S 0.00123 -0.00981 0.05518 0.06271 0.03856 28 1PX -0.00106 -0.04261 -0.04940 -0.02248 0.02620 29 1PY -0.00017 -0.05068 0.14150 0.02033 0.01641 30 1PZ -0.00037 0.07421 0.03587 0.03125 -0.04043 31 10 C 1S 0.00010 0.02381 0.05403 -0.05815 -0.03638 32 1PX -0.00152 -0.05633 -0.05805 0.00017 0.00983 33 1PY -0.00030 -0.02572 0.12155 -0.03352 0.04774 34 1PZ -0.00046 0.08822 0.05806 0.00473 -0.02812 35 11 H 1S 0.00124 0.19018 -0.03502 -0.03140 0.12638 36 12 H 1S -0.00024 -0.20096 0.02444 0.03512 -0.13202 37 13 S 1S 0.00004 0.00004 0.00005 0.00001 0.00004 38 1PX 0.15349 0.00013 0.00008 0.00010 0.00008 39 1PY 0.65601 -0.00090 0.00074 -0.00018 -0.00037 40 1PZ -0.35132 0.00118 -0.00002 -0.00002 0.00034 41 1D 0 -0.18835 0.00037 -0.00019 0.00009 0.00016 42 1D+1 0.08467 -0.00024 0.00002 0.00002 -0.00008 43 1D-1 0.13590 -0.00028 0.00009 0.00004 -0.00012 44 1D+2 -0.14095 0.00020 -0.00015 0.00007 0.00007 45 1D-2 -0.04025 0.00009 -0.00008 0.00008 0.00003 46 14 O 1S -0.19682 0.00035 -0.00013 0.00003 0.00009 47 1PX 0.12003 -0.00041 0.00016 0.00000 -0.00017 48 1PY 0.09102 -0.00032 -0.00004 0.00002 -0.00006 49 1PZ -0.32939 0.00041 -0.00028 0.00005 0.00013 50 15 O 1S 0.19702 -0.00027 0.00020 -0.00005 -0.00010 51 1PX -0.01712 -0.00014 0.00012 -0.00012 -0.00003 52 1PY 0.34998 -0.00054 0.00033 -0.00009 -0.00019 53 1PZ 0.09199 -0.00036 -0.00001 -0.00004 -0.00005 54 16 H 1S 0.00033 0.13947 -0.07949 0.10884 -0.03998 55 17 H 1S -0.00011 -0.07087 0.14628 0.01456 0.11005 56 18 H 1S -0.00048 0.11021 0.12474 -0.00425 -0.09777 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 0.21133 0.21482 1 1 C 1S -0.14136 -0.30726 -0.20331 -0.25794 -0.06701 2 1PX -0.18673 -0.10246 0.02805 -0.01462 -0.05906 3 1PY 0.22088 0.18831 -0.17569 -0.08620 0.02801 4 1PZ 0.21993 0.10111 0.00177 0.04098 0.07972 5 2 C 1S 0.26136 0.26094 -0.09314 0.10274 -0.07058 6 1PX -0.16596 -0.13229 -0.06219 -0.08488 -0.15015 7 1PY -0.02358 0.12854 -0.05962 0.08185 -0.04722 8 1PZ 0.25329 0.16398 0.11065 0.10547 0.23609 9 3 C 1S -0.16123 -0.18273 -0.25603 0.17356 0.15912 10 1PX -0.04710 -0.08716 -0.16623 0.13211 0.11424 11 1PY -0.06646 0.11880 0.12123 -0.12152 -0.07745 12 1PZ 0.08141 0.09640 0.20549 -0.16199 -0.14673 13 4 C 1S -0.20131 0.24379 -0.13493 -0.23573 0.11344 14 1PX 0.04431 0.06793 -0.00957 -0.04039 0.00543 15 1PY 0.07502 -0.26060 0.17376 0.29914 -0.17451 16 1PZ -0.08199 -0.04220 -0.01887 -0.00579 0.03132 17 5 C 1S 0.31008 -0.15167 -0.22597 -0.13871 -0.18054 18 1PX 0.05235 0.03038 0.06747 0.05024 0.11998 19 1PY 0.30910 -0.22366 -0.01209 -0.21576 0.26429 20 1PZ -0.14637 0.00252 -0.10354 -0.02827 -0.24602 21 6 C 1S -0.20917 0.37190 -0.06502 0.32808 -0.07387 22 1PX -0.11266 0.00639 0.13318 -0.07099 -0.03222 23 1PY 0.37888 -0.07758 -0.19569 -0.03446 0.02956 24 1PZ 0.07411 0.01850 -0.15297 0.12196 0.04134 25 7 H 1S -0.14761 0.05462 0.33167 0.27059 0.01007 26 8 H 1S -0.13184 -0.26888 0.30184 -0.33246 -0.00637 27 9 C 1S 0.13198 -0.18175 0.07404 0.12143 -0.08668 28 1PX 0.03791 0.05235 -0.02428 -0.03368 -0.11123 29 1PY 0.15978 -0.32774 0.21952 0.36119 -0.18096 30 1PZ -0.08820 -0.01056 -0.01057 -0.02314 0.19875 31 10 C 1S 0.10638 0.14287 0.16234 -0.09316 -0.10523 32 1PX -0.08322 -0.12191 -0.21020 0.15520 0.14863 33 1PY -0.03698 0.09468 0.15297 -0.14888 0.06396 34 1PZ 0.13018 0.15237 0.26765 -0.18682 -0.22987 35 11 H 1S 0.06477 -0.10887 0.20724 -0.01384 0.29180 36 12 H 1S 0.05285 0.01648 0.26732 0.03018 0.46239 37 13 S 1S -0.00006 0.00025 -0.00104 -0.00005 -0.00036 38 1PX -0.00025 0.00052 -0.00227 0.00002 -0.00062 39 1PY -0.00015 0.00062 -0.00138 0.00023 -0.00015 40 1PZ -0.00007 0.00035 -0.00124 0.00016 -0.00077 41 1D 0 -0.00005 -0.00018 0.00029 -0.00008 0.00020 42 1D+1 0.00004 -0.00018 0.00068 0.00007 0.00036 43 1D-1 -0.00007 0.00015 -0.00044 0.00000 0.00000 44 1D+2 0.00016 -0.00018 0.00056 0.00000 -0.00003 45 1D-2 0.00000 -0.00013 0.00046 0.00010 0.00015 46 14 O 1S 0.00004 -0.00008 0.00019 0.00000 -0.00007 47 1PX 0.00004 0.00005 -0.00012 0.00002 0.00006 48 1PY 0.00002 -0.00001 -0.00026 -0.00013 -0.00004 49 1PZ 0.00009 -0.00025 0.00048 -0.00010 0.00007 50 15 O 1S -0.00003 0.00012 -0.00025 0.00002 0.00000 51 1PX 0.00012 -0.00013 0.00041 -0.00015 0.00011 52 1PY -0.00002 0.00015 -0.00023 0.00009 0.00005 53 1PZ 0.00008 -0.00010 0.00003 -0.00022 0.00001 54 16 H 1S 0.08161 0.00145 0.06126 -0.03339 -0.18200 55 17 H 1S -0.10934 0.01943 0.07077 -0.11959 0.09852 56 18 H 1S -0.11054 -0.07116 0.05595 0.10301 0.16072 57 19 H 1S 0.07926 -0.00305 0.04694 0.08846 -0.22964 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 -0.13756 -0.06706 -0.30226 0.04590 0.02079 2 1PX -0.01692 0.15977 -0.06543 -0.03797 -0.07669 3 1PY -0.03623 -0.21358 -0.03262 0.41350 0.02219 4 1PZ 0.03455 -0.18503 0.10536 -0.04927 0.10950 5 2 C 1S 0.17149 -0.32453 0.08916 -0.06806 0.21925 6 1PX 0.00275 -0.03897 -0.13758 -0.14418 0.05887 7 1PY -0.00678 -0.15224 0.14222 -0.23150 0.08942 8 1PZ -0.00380 0.09970 0.16787 0.27513 -0.11245 9 3 C 1S -0.09921 0.01686 0.11836 -0.04412 0.10397 10 1PX -0.01167 -0.03452 0.06441 0.06530 -0.04061 11 1PY -0.11757 0.04782 0.02549 -0.08041 -0.20527 12 1PZ 0.04656 0.03797 -0.09971 -0.07659 0.11064 13 4 C 1S -0.09113 0.03603 0.11905 0.01192 -0.06815 14 1PX 0.08046 -0.00468 -0.04608 -0.01281 -0.13271 15 1PY 0.00535 -0.10176 0.02755 0.08167 -0.06606 16 1PZ -0.12253 0.02827 0.06354 0.00028 0.20693 17 5 C 1S 0.26505 0.17207 0.08215 -0.05310 -0.15275 18 1PX -0.04383 -0.04477 -0.14659 -0.06301 0.02725 19 1PY -0.07879 0.04352 0.02358 -0.19984 0.10237 20 1PZ 0.09007 0.05949 0.21585 0.14104 -0.06631 21 6 C 1S -0.04903 0.08973 -0.17375 0.12487 -0.08497 22 1PX 0.01938 -0.09671 0.17377 0.13954 0.01947 23 1PY 0.10762 0.27302 -0.02015 -0.15035 -0.10384 24 1PZ -0.05735 0.07995 -0.25921 -0.17048 -0.00528 25 7 H 1S 0.12644 0.25026 0.21902 -0.37901 -0.04126 26 8 H 1S 0.03293 -0.26240 0.34444 0.13854 0.10463 27 9 C 1S -0.03973 -0.01839 0.13713 -0.16028 -0.13452 28 1PX -0.20400 0.16376 0.06390 0.01983 0.19508 29 1PY 0.10203 -0.09539 -0.16179 0.17450 0.10032 30 1PZ 0.27963 -0.22068 -0.06265 -0.06196 -0.30425 31 10 C 1S -0.03684 -0.00369 0.16847 -0.04988 0.01068 32 1PX -0.00453 0.00093 0.16146 0.02892 0.08130 33 1PY 0.41374 0.19348 -0.13969 0.04346 0.27909 34 1PZ -0.09539 -0.04905 -0.19972 -0.05140 -0.18699 35 11 H 1S -0.12393 0.37992 0.03695 0.37745 -0.26967 36 12 H 1S -0.29578 -0.15098 -0.22231 -0.17155 0.18310 37 13 S 1S 0.00017 0.00009 0.00011 -0.00004 -0.00021 38 1PX 0.00018 -0.00015 0.00004 -0.00006 0.00001 39 1PY -0.00005 -0.00048 -0.00103 0.00031 0.00061 40 1PZ 0.00043 0.00073 0.00000 0.00023 -0.00075 41 1D 0 -0.00010 0.00033 0.00059 -0.00020 -0.00040 42 1D+1 -0.00031 -0.00025 -0.00015 -0.00004 0.00033 43 1D-1 -0.00004 -0.00051 0.00004 -0.00021 0.00054 44 1D+2 0.00008 0.00004 0.00022 -0.00020 -0.00023 45 1D-2 -0.00005 -0.00004 0.00001 0.00009 0.00026 46 14 O 1S 0.00006 0.00007 0.00014 -0.00006 -0.00010 47 1PX -0.00007 -0.00052 -0.00005 -0.00019 0.00046 48 1PY -0.00002 -0.00031 -0.00003 -0.00011 0.00014 49 1PZ -0.00004 -0.00005 0.00023 -0.00014 -0.00007 50 15 O 1S -0.00003 -0.00015 -0.00017 0.00000 0.00011 51 1PX -0.00008 0.00012 0.00038 -0.00024 -0.00028 52 1PY -0.00006 -0.00026 -0.00035 0.00009 0.00037 53 1PZ 0.00010 -0.00014 0.00033 -0.00023 -0.00010 54 16 H 1S -0.25425 -0.15127 -0.23791 -0.04290 -0.28677 55 17 H 1S 0.38381 0.20139 -0.25749 0.05092 0.22110 56 18 H 1S 0.32960 -0.26957 -0.21592 0.14206 -0.14814 57 19 H 1S -0.18685 0.19384 -0.09969 0.24875 0.40627 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 -0.18765 -0.04072 0.00004 0.00012 0.00002 2 1PX -0.03050 -0.04128 0.00004 0.00012 0.00007 3 1PY -0.12573 0.09298 -0.00003 0.00021 0.00013 4 1PZ 0.07744 0.03758 -0.00008 0.00002 0.00004 5 2 C 1S 0.04496 0.09973 -0.00012 0.00008 0.00004 6 1PX -0.07114 -0.03686 -0.00023 0.00020 0.00005 7 1PY 0.13771 -0.03489 -0.00018 -0.00001 0.00015 8 1PZ 0.06934 0.06311 -0.00005 -0.00001 -0.00008 9 3 C 1S 0.12930 0.00761 -0.00001 0.00002 0.00014 10 1PX 0.10276 0.10917 -0.00023 -0.00026 0.00054 11 1PY 0.03571 -0.12792 0.00003 -0.00009 0.00004 12 1PZ -0.15614 -0.12865 -0.00007 -0.00019 -0.00005 13 4 C 1S 0.14046 -0.00197 0.00007 0.00015 0.00008 14 1PX 0.00389 -0.04772 -0.00028 -0.00003 0.00103 15 1PY -0.14783 0.19448 -0.00001 -0.00008 -0.00028 16 1PZ 0.02385 0.03080 -0.00024 -0.00027 0.00064 17 5 C 1S 0.09406 -0.09494 0.00008 0.00022 0.00011 18 1PX -0.05238 -0.02980 -0.00005 0.00051 0.00030 19 1PY 0.12314 -0.04485 -0.00007 -0.00014 0.00000 20 1PZ 0.05240 0.05252 -0.00011 0.00070 0.00072 21 6 C 1S -0.14394 0.03652 0.00009 0.00015 0.00001 22 1PX 0.03731 0.04471 0.00001 0.00013 -0.00002 23 1PY 0.08278 -0.07974 0.00004 0.00027 0.00020 24 1PZ -0.07914 -0.04646 0.00004 0.00037 0.00013 25 7 H 1S 0.21808 -0.04819 0.00001 -0.00024 -0.00009 26 8 H 1S 0.11726 0.04658 -0.00011 -0.00039 -0.00017 27 9 C 1S -0.36539 0.39078 -0.00017 0.00000 -0.00016 28 1PX 0.02335 0.05790 -0.00012 0.00001 -0.00026 29 1PY 0.04197 -0.13961 0.00015 -0.00009 -0.00033 30 1PZ -0.03880 -0.06109 -0.00008 0.00007 -0.00019 31 10 C 1S -0.39133 -0.40762 -0.00001 -0.00006 -0.00017 32 1PX -0.05718 -0.06888 -0.00006 0.00000 -0.00002 33 1PY -0.14169 0.12829 0.00003 0.00003 -0.00013 34 1PZ 0.11897 0.06966 0.00009 0.00005 -0.00022 35 11 H 1S -0.04095 -0.01521 0.00029 -0.00016 -0.00008 36 12 H 1S -0.06705 0.01565 -0.00004 -0.00056 -0.00043 37 13 S 1S -0.00011 0.00006 -0.12705 -0.00056 -0.08482 38 1PX -0.00021 -0.00001 -0.00017 -0.03402 -0.01381 39 1PY 0.00018 -0.00047 0.00372 0.00167 0.02806 40 1PZ -0.00011 0.00023 0.00696 -0.01202 0.04655 41 1D 0 -0.00012 0.00042 0.34627 0.51006 -0.32648 42 1D+1 -0.00011 -0.00009 -0.14901 0.64211 0.57628 43 1D-1 0.00001 -0.00014 0.74597 0.17318 -0.08505 44 1D+2 -0.00041 0.00027 0.25526 -0.26174 0.70336 45 1D-2 0.00024 -0.00035 -0.30800 0.46947 -0.01132 46 14 O 1S -0.00006 0.00011 0.07645 0.00032 0.05624 47 1PX -0.00006 -0.00009 -0.08230 0.05595 -0.03607 48 1PY -0.00009 0.00007 -0.04876 0.00111 -0.09942 49 1PZ -0.00017 0.00025 0.21812 0.02400 0.10054 50 15 O 1S -0.00004 -0.00001 0.07657 0.00046 0.05620 51 1PX -0.00024 0.00036 -0.01734 0.05498 0.01973 52 1PY 0.00013 -0.00024 0.22718 -0.00052 0.14156 53 1PZ -0.00012 0.00016 0.06956 0.02462 -0.02921 54 16 H 1S 0.44089 0.26950 0.00009 0.00005 0.00003 55 17 H 1S 0.13633 0.41819 0.00005 0.00008 -0.00001 56 18 H 1S 0.21747 -0.40984 0.00023 0.00000 -0.00003 57 19 H 1S 0.30929 -0.25626 0.00027 -0.00011 0.00003 56 57 V V Eigenvalues -- 0.32912 0.35496 1 1 C 1S 0.00004 -0.00002 2 1PX 0.00013 0.00010 3 1PY 0.00008 0.00013 4 1PZ 0.00001 0.00017 5 2 C 1S -0.00005 0.00002 6 1PX -0.00017 0.00048 7 1PY -0.00007 0.00016 8 1PZ -0.00014 0.00014 9 3 C 1S -0.00002 -0.00004 10 1PX 0.00010 0.00022 11 1PY 0.00004 -0.00008 12 1PZ -0.00005 0.00014 13 4 C 1S 0.00007 0.00010 14 1PX -0.00014 -0.00026 15 1PY 0.00005 -0.00016 16 1PZ -0.00008 -0.00007 17 5 C 1S 0.00002 0.00002 18 1PX -0.00023 -0.00011 19 1PY -0.00008 -0.00007 20 1PZ -0.00015 -0.00012 21 6 C 1S 0.00003 -0.00002 22 1PX 0.00012 0.00004 23 1PY 0.00003 -0.00003 24 1PZ 0.00017 0.00010 25 7 H 1S -0.00005 -0.00016 26 8 H 1S -0.00007 -0.00002 27 9 C 1S 0.00013 -0.00017 28 1PX 0.00018 -0.00024 29 1PY -0.00009 0.00010 30 1PZ 0.00011 -0.00016 31 10 C 1S -0.00007 0.00000 32 1PX -0.00004 0.00001 33 1PY -0.00001 -0.00001 34 1PZ 0.00001 -0.00006 35 11 H 1S 0.00015 -0.00032 36 12 H 1S 0.00004 0.00014 37 13 S 1S 0.00000 0.00025 38 1PX 0.00048 0.03807 39 1PY 0.00145 0.16218 40 1PZ -0.00060 -0.08734 41 1D 0 -0.26736 0.61014 42 1D+1 -0.35587 -0.27343 43 1D-1 0.30344 -0.44096 44 1D+2 0.21691 0.45626 45 1D-2 0.78643 0.12792 46 14 O 1S 0.00019 -0.08848 47 1PX -0.14029 0.03227 48 1PY 0.00427 0.18785 49 1PZ -0.04938 -0.07287 50 15 O 1S -0.00014 0.08814 51 1PX 0.13966 0.04926 52 1PY -0.00716 0.16052 53 1PZ 0.05073 -0.11476 54 16 H 1S 0.00007 -0.00004 55 17 H 1S 0.00004 -0.00002 56 18 H 1S -0.00018 0.00020 57 19 H 1S -0.00022 0.00033 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10673 2 1PX -0.01571 0.99988 3 1PY 0.06812 -0.01312 1.06251 4 1PZ 0.00472 0.01468 0.00723 0.98318 5 2 C 1S 0.31773 0.28086 -0.23272 -0.35556 1.11467 6 1PX -0.28242 0.43516 0.26856 0.65390 0.03279 7 1PY 0.20618 0.26639 0.00173 -0.16242 0.02645 8 1PZ 0.36518 0.65326 -0.16661 -0.00462 -0.05298 9 3 C 1S -0.00167 -0.00791 0.01598 0.00818 0.26905 10 1PX 0.00083 0.00503 0.00348 -0.00341 -0.08325 11 1PY -0.00447 -0.01307 0.02095 0.01523 0.45883 12 1PZ -0.00005 0.00147 -0.00982 0.00429 0.00965 13 4 C 1S -0.02454 0.00280 0.01708 -0.00760 -0.01186 14 1PX 0.00524 -0.04762 -0.01227 -0.01368 -0.00651 15 1PY -0.01810 -0.00317 0.01040 -0.01024 -0.01022 16 1PZ -0.00406 -0.01694 0.00126 -0.03657 0.01168 17 5 C 1S 0.00182 -0.00077 0.00888 -0.00011 -0.02040 18 1PX -0.00353 -0.00435 -0.00851 -0.00621 -0.00713 19 1PY -0.00866 0.00932 0.01900 -0.01993 -0.00586 20 1PZ 0.00930 -0.01181 0.00375 0.00706 0.01059 21 6 C 1S 0.26324 -0.18842 -0.26746 0.34568 0.00183 22 1PX 0.19667 0.10914 -0.14300 0.32727 -0.00463 23 1PY 0.24905 -0.14149 -0.13612 0.31826 0.00357 24 1PZ -0.35348 0.32606 0.32181 -0.26021 0.00584 25 7 H 1S 0.57147 -0.13658 0.78575 0.00592 -0.01800 26 8 H 1S -0.01864 0.00964 0.01400 -0.01617 0.03869 27 9 C 1S 0.00387 0.00042 -0.00128 -0.00065 0.02007 28 1PX -0.00055 -0.00458 -0.00054 -0.00393 -0.00028 29 1PY 0.00782 -0.00142 -0.00386 0.00147 0.02935 30 1PZ -0.00154 -0.00300 0.00077 -0.00265 -0.00333 31 10 C 1S 0.02299 0.01733 -0.01564 -0.02317 -0.01991 32 1PX -0.01453 -0.16588 -0.01676 -0.08834 0.00615 33 1PY 0.01577 -0.01542 -0.01161 -0.03286 -0.03030 34 1PZ 0.01623 -0.09346 -0.02885 -0.08997 -0.00050 35 11 H 1S -0.01716 -0.00891 0.01145 0.00698 0.56811 36 12 H 1S 0.04851 -0.02921 -0.04364 0.05419 0.00773 37 13 S 1S -0.00041 0.00081 -0.00016 0.00043 -0.00021 38 1PX 0.00092 -0.00156 -0.00167 -0.00103 0.00089 39 1PY 0.00071 -0.00282 -0.00125 -0.00169 0.00058 40 1PZ 0.00025 0.00029 -0.00085 0.00068 -0.00043 41 1D 0 0.00003 0.00004 0.00007 0.00003 0.00003 42 1D+1 0.00010 -0.00062 -0.00025 -0.00040 0.00019 43 1D-1 -0.00003 0.00018 -0.00009 0.00012 -0.00012 44 1D+2 -0.00020 0.00086 0.00018 0.00046 -0.00014 45 1D-2 0.00012 -0.00011 -0.00019 -0.00003 -0.00003 46 14 O 1S -0.00016 0.00090 0.00015 0.00062 -0.00042 47 1PX -0.00073 0.00294 0.00068 0.00155 -0.00100 48 1PY -0.00043 0.00027 -0.00002 -0.00017 0.00007 49 1PZ -0.00088 0.00212 0.00050 0.00125 -0.00087 50 15 O 1S 0.00029 -0.00098 -0.00031 -0.00061 0.00025 51 1PX -0.00057 0.00081 0.00066 0.00050 -0.00055 52 1PY 0.00066 -0.00195 -0.00051 -0.00119 0.00052 53 1PZ -0.00045 0.00044 0.00049 0.00002 -0.00001 54 16 H 1S 0.00488 0.00306 -0.00469 -0.00312 -0.02002 55 17 H 1S -0.00734 -0.00605 0.00705 0.00790 0.05538 56 18 H 1S -0.00208 0.00099 0.00197 -0.00224 0.00422 57 19 H 1S -0.00149 -0.00095 0.00054 0.00162 -0.00758 6 7 8 9 10 6 1PX 1.00326 7 1PY 0.02356 1.00154 8 1PZ -0.02345 -0.03580 1.03277 9 3 C 1S 0.07424 -0.47566 0.00987 1.08958 10 1PX 0.18538 0.15562 0.08142 -0.01081 0.96085 11 1PY 0.14262 -0.64257 0.01542 0.00105 0.00051 12 1PZ 0.08657 -0.00311 0.14469 0.01263 0.00423 13 4 C 1S -0.00050 0.02778 -0.00679 0.27526 -0.19570 14 1PX 0.00891 0.02062 -0.00275 0.19743 0.06412 15 1PY -0.00613 0.01950 0.00532 0.25723 -0.15106 16 1PZ 0.00272 -0.03135 0.01190 -0.34378 0.29693 17 5 C 1S 0.00551 0.00945 -0.00888 -0.01187 0.00772 18 1PX -0.18495 -0.02232 -0.12379 -0.01609 0.01417 19 1PY -0.02203 -0.01643 -0.02715 0.00649 -0.00859 20 1PZ -0.12049 -0.03219 -0.08188 0.02254 -0.00749 21 6 C 1S 0.00680 0.00531 -0.01067 -0.02468 0.00983 22 1PX 0.01017 -0.00743 -0.00598 -0.01147 -0.03636 23 1PY 0.01060 0.00774 -0.01426 -0.00055 -0.00808 24 1PZ -0.01237 0.00977 0.01729 0.01512 -0.03066 25 7 H 1S 0.00899 -0.00164 -0.01331 0.05088 -0.01438 26 8 H 1S -0.03078 0.02137 0.03802 0.00561 -0.00235 27 9 C 1S 0.00410 -0.03299 0.00241 -0.01250 0.00532 28 1PX 0.04481 0.00919 0.02991 -0.00884 0.00854 29 1PY 0.01316 -0.04462 0.00537 -0.01897 0.01563 30 1PZ 0.02920 0.00932 0.02123 0.01912 -0.00768 31 10 C 1S -0.00855 0.00696 0.01069 0.32922 0.28286 32 1PX 0.00729 -0.01571 0.00690 -0.29503 0.42346 33 1PY 0.00013 0.02200 -0.00257 0.20472 0.25611 34 1PZ 0.00378 0.01820 -0.00079 0.37415 0.66520 35 11 H 1S 0.32708 0.42280 -0.59294 -0.01609 0.00886 36 12 H 1S -0.00119 -0.00186 0.00140 0.03948 -0.02443 37 13 S 1S -0.00132 -0.00043 -0.00068 -0.00019 -0.00143 38 1PX -0.00325 -0.00181 -0.00073 0.00263 -0.00900 39 1PY -0.00226 -0.00062 -0.00089 0.00005 -0.00007 40 1PZ 0.00102 -0.00015 0.00165 0.00019 -0.00096 41 1D 0 0.00059 0.00019 0.00030 -0.00007 0.00024 42 1D+1 -0.00038 -0.00017 -0.00017 0.00028 -0.00084 43 1D-1 -0.00064 -0.00020 -0.00026 -0.00008 -0.00021 44 1D+2 -0.00027 -0.00011 -0.00015 0.00001 -0.00073 45 1D-2 -0.00011 -0.00010 0.00013 0.00007 -0.00024 46 14 O 1S 0.00078 0.00015 0.00066 -0.00020 0.00057 47 1PX -0.00221 -0.00027 -0.00151 -0.00176 0.00187 48 1PY -0.00179 -0.00038 -0.00117 0.00040 -0.00092 49 1PZ 0.00151 0.00050 0.00100 -0.00087 0.00117 50 15 O 1S -0.00059 -0.00016 -0.00027 0.00011 0.00005 51 1PX 0.00095 0.00060 0.00012 -0.00161 0.00370 52 1PY -0.00104 -0.00029 -0.00053 0.00028 0.00027 53 1PZ -0.00081 0.00002 -0.00105 -0.00024 0.00059 54 16 H 1S -0.00241 0.02242 -0.00138 -0.00856 -0.00469 55 17 H 1S 0.01544 -0.07211 -0.00513 -0.00725 -0.00872 56 18 H 1S 0.00043 -0.00703 0.00096 -0.01741 0.00976 57 19 H 1S -0.00134 0.01409 -0.00188 0.05370 -0.03042 11 12 13 14 15 11 1PY 0.94799 12 1PZ 0.00328 0.95458 13 4 C 1S -0.25814 0.34494 1.08915 14 1PX -0.15658 0.30081 0.00081 0.96265 15 1PY -0.13067 0.30456 0.01466 0.00237 0.95435 16 1PZ 0.31288 -0.25843 -0.00872 0.01130 -0.00144 17 5 C 1S 0.00807 -0.01268 0.26900 -0.24976 0.23305 18 1PX 0.01671 -0.01121 0.26175 -0.00897 0.22328 19 1PY 0.00161 0.01367 -0.22021 0.21154 -0.09065 20 1PZ -0.02386 0.02306 -0.33797 0.36224 -0.25162 21 6 C 1S -0.01306 -0.01058 -0.00154 0.00268 -0.00226 22 1PX -0.01550 -0.03115 -0.00622 0.00338 0.00297 23 1PY -0.02014 0.00223 0.01573 -0.01444 0.01085 24 1PZ 0.01540 -0.01770 0.00792 -0.00706 -0.00545 25 7 H 1S 0.07381 0.00267 0.00565 -0.00296 0.00500 26 8 H 1S 0.00569 0.00192 0.05075 -0.04009 0.03890 27 9 C 1S 0.01149 -0.01009 0.32923 0.05563 -0.49549 28 1PX 0.00023 -0.00222 -0.05091 0.66097 0.14946 29 1PY 0.01206 -0.02490 0.51514 0.15278 -0.58258 30 1PZ -0.00212 0.01816 -0.03284 0.36184 0.09474 31 10 C 1S -0.20548 -0.35639 -0.01276 -0.00796 -0.00606 32 1PX 0.25976 0.66501 0.01505 0.01049 0.01630 33 1PY 0.02607 -0.14808 0.01138 -0.00009 0.00699 34 1PZ -0.15480 0.00715 -0.02173 -0.00585 -0.02247 35 11 H 1S -0.02257 -0.00907 0.03970 0.02641 0.03107 36 12 H 1S -0.03472 0.04275 -0.01516 0.01157 -0.01921 37 13 S 1S -0.00021 -0.00063 -0.00034 -0.00204 -0.00009 38 1PX -0.00139 -0.00285 0.00422 -0.01152 0.00135 39 1PY 0.00065 0.00004 -0.00085 0.00278 0.00088 40 1PZ -0.00019 0.00045 0.00174 -0.00589 0.00066 41 1D 0 -0.00002 0.00009 0.00008 -0.00045 -0.00001 42 1D+1 -0.00009 -0.00022 0.00045 -0.00140 0.00020 43 1D-1 0.00001 -0.00015 -0.00020 0.00015 0.00001 44 1D+2 -0.00018 -0.00033 0.00009 -0.00085 -0.00005 45 1D-2 0.00003 -0.00004 0.00028 -0.00045 0.00014 46 14 O 1S 0.00001 0.00032 0.00020 -0.00050 -0.00008 47 1PX 0.00069 -0.00024 -0.00270 0.00448 -0.00067 48 1PY -0.00010 -0.00044 -0.00006 -0.00020 -0.00021 49 1PZ 0.00010 0.00023 -0.00066 0.00093 -0.00047 50 15 O 1S 0.00017 0.00008 -0.00018 0.00095 0.00024 51 1PX 0.00057 0.00115 -0.00277 0.00396 -0.00103 52 1PY 0.00030 0.00029 -0.00015 0.00108 0.00044 53 1PZ -0.00002 0.00004 -0.00115 0.00155 -0.00061 54 16 H 1S 0.01896 0.00055 0.05385 0.03277 0.03933 55 17 H 1S -0.00850 0.01434 -0.01746 -0.01009 -0.01258 56 18 H 1S 0.01334 -0.01704 -0.00777 0.00620 0.01160 57 19 H 1S -0.04363 0.05439 -0.00866 -0.01180 0.01121 16 17 18 19 20 16 1PZ 0.95421 17 5 C 1S 0.31799 1.11439 18 1PX 0.36062 -0.02403 1.01505 19 1PY -0.23214 -0.04586 0.02518 1.00918 20 1PZ -0.21403 0.04195 -0.01262 -0.03447 1.03887 21 6 C 1S -0.00270 0.31774 -0.06027 0.50050 -0.03157 22 1PX -0.00848 0.07425 0.65388 0.18527 0.35823 23 1PY 0.01780 -0.50390 0.18094 -0.58545 0.08810 24 1PZ 0.00979 0.00768 0.35830 0.08622 0.36292 25 7 H 1S 0.00331 0.03879 -0.00573 0.05296 -0.00303 26 8 H 1S 0.05050 -0.01865 0.00136 -0.01695 0.00580 27 9 C 1S 0.02560 -0.01989 -0.00215 0.01521 -0.00007 28 1PX 0.36220 0.01708 0.01092 -0.00313 -0.00572 29 1PY 0.08853 -0.01568 -0.01670 0.00886 0.02466 30 1PZ 0.37877 -0.02074 -0.00049 0.00250 0.00619 31 10 C 1S 0.01280 0.02009 0.01840 -0.01352 -0.02429 32 1PX -0.01165 -0.01830 0.02947 0.02018 0.04997 33 1PY 0.00013 0.00900 0.01645 -0.00498 -0.00615 34 1PZ 0.01996 0.02151 0.04905 -0.01067 -0.00283 35 11 H 1S -0.04462 0.00774 0.00240 0.00118 -0.00152 36 12 H 1S -0.01081 0.56796 -0.31647 -0.44381 0.58383 37 13 S 1S -0.00159 -0.00102 0.00015 0.00029 -0.00070 38 1PX -0.00770 0.00305 -0.00930 -0.00166 -0.00975 39 1PY 0.00178 -0.00006 -0.00142 0.00087 -0.00125 40 1PZ -0.00252 0.00283 -0.01107 -0.00156 -0.00926 41 1D 0 -0.00004 0.00034 -0.00117 -0.00026 -0.00083 42 1D+1 -0.00078 0.00035 -0.00095 -0.00019 -0.00118 43 1D-1 -0.00009 -0.00028 0.00008 0.00018 0.00004 44 1D+2 -0.00076 -0.00035 0.00073 0.00003 0.00028 45 1D-2 -0.00019 0.00045 -0.00114 -0.00015 -0.00084 46 14 O 1S -0.00002 0.00051 -0.00136 -0.00039 -0.00084 47 1PX 0.00240 -0.00251 0.00446 0.00118 0.00437 48 1PY -0.00086 -0.00123 0.00315 0.00047 0.00200 49 1PZ 0.00072 -0.00045 0.00210 0.00005 0.00217 50 15 O 1S 0.00062 0.00001 -0.00033 0.00022 -0.00035 51 1PX 0.00265 -0.00220 0.00422 0.00097 0.00397 52 1PY 0.00074 0.00019 -0.00119 0.00021 -0.00090 53 1PZ 0.00051 -0.00231 0.00463 0.00080 0.00321 54 16 H 1S -0.05627 -0.00757 -0.00776 0.00496 0.01075 55 17 H 1S 0.01747 0.00423 0.00375 -0.00231 -0.00549 56 18 H 1S -0.01381 0.05548 0.03885 -0.04059 -0.04830 57 19 H 1S 0.01162 -0.02010 -0.01249 0.00922 0.01641 21 22 23 24 25 21 6 C 1S 1.10770 22 1PX -0.03714 1.01532 23 1PY 0.03945 -0.02252 0.99681 24 1PZ 0.04211 -0.02256 0.03002 1.02280 25 7 H 1S -0.01925 -0.01028 -0.01088 0.01834 0.85091 26 8 H 1S 0.57106 -0.42758 0.38828 0.55120 -0.01095 27 9 C 1S 0.02293 0.00536 -0.03234 0.00026 0.00534 28 1PX -0.00486 -0.15653 -0.01900 -0.10500 -0.00075 29 1PY 0.02614 -0.01651 -0.04077 -0.01188 0.00654 30 1PZ 0.00407 -0.10675 -0.01963 -0.06970 0.00009 31 10 C 1S 0.00385 0.00097 -0.00130 -0.00040 -0.00664 32 1PX -0.00485 -0.00931 -0.00157 -0.00260 0.00606 33 1PY 0.00219 -0.00085 0.00010 -0.00163 -0.00676 34 1PZ 0.00599 -0.00301 -0.00099 -0.00593 -0.00631 35 11 H 1S 0.04883 0.03151 0.03841 -0.05691 -0.01482 36 12 H 1S -0.01671 -0.00333 0.01544 0.00444 -0.01322 37 13 S 1S -0.00085 0.00353 0.00027 0.00185 0.00061 38 1PX 0.00154 -0.00637 -0.00222 -0.00591 0.00030 39 1PY 0.00092 -0.00253 -0.00068 -0.00260 0.00050 40 1PZ 0.00156 -0.00676 -0.00243 -0.00550 0.00038 41 1D 0 0.00010 -0.00103 -0.00031 -0.00063 -0.00005 42 1D+1 0.00011 -0.00083 -0.00030 -0.00080 -0.00004 43 1D-1 -0.00016 0.00070 0.00013 0.00032 0.00010 44 1D+2 -0.00048 0.00172 0.00030 0.00114 0.00006 45 1D-2 0.00028 -0.00135 -0.00030 -0.00106 -0.00003 46 14 O 1S 0.00014 -0.00099 -0.00025 -0.00054 0.00003 47 1PX -0.00130 0.00687 0.00172 0.00495 0.00067 48 1PY -0.00106 0.00434 0.00100 0.00271 0.00042 49 1PZ -0.00076 0.00152 0.00049 0.00137 0.00043 50 15 O 1S 0.00040 -0.00100 -0.00021 -0.00084 0.00001 51 1PX -0.00080 0.00500 0.00111 0.00392 0.00019 52 1PY 0.00088 -0.00181 -0.00038 -0.00139 -0.00016 53 1PZ -0.00121 0.00627 0.00130 0.00442 0.00007 54 16 H 1S -0.00148 -0.00041 0.00190 -0.00061 -0.00424 55 17 H 1S -0.00209 -0.00125 -0.00139 0.00254 0.01165 56 18 H 1S -0.00732 -0.00231 0.01163 0.00140 0.00069 57 19 H 1S 0.00483 0.00248 -0.00555 -0.00150 -0.00063 26 27 28 29 30 26 8 H 1S 0.85395 27 9 C 1S -0.00676 1.12503 28 1PX 0.00232 0.00766 1.06646 29 1PY -0.01086 -0.06195 -0.00194 1.03745 30 1PZ -0.00206 0.00522 -0.06004 -0.00018 1.11469 31 10 C 1S 0.00534 -0.02100 -0.01224 0.00361 0.01488 32 1PX -0.00364 0.00062 -0.18974 -0.01996 -0.12325 33 1PY 0.00305 0.01898 -0.01846 -0.02018 -0.03872 34 1PZ 0.00458 -0.00464 -0.12929 -0.02052 -0.09044 35 11 H 1S -0.01317 -0.00723 -0.00086 -0.00989 0.00239 36 12 H 1S -0.01494 -0.01064 -0.00339 -0.00998 0.00374 37 13 S 1S 0.00086 0.00010 0.00208 0.00092 0.00140 38 1PX 0.00026 0.00004 -0.00399 0.00009 -0.00295 39 1PY 0.00057 -0.00058 0.00349 0.00026 0.00206 40 1PZ 0.00106 0.00000 0.00059 0.00059 0.00029 41 1D 0 0.00003 -0.00005 -0.00008 0.00004 -0.00008 42 1D+1 -0.00004 -0.00006 -0.00090 -0.00013 -0.00060 43 1D-1 0.00014 0.00002 0.00081 0.00015 0.00059 44 1D+2 0.00010 0.00003 -0.00030 0.00010 -0.00023 45 1D-2 -0.00007 0.00020 -0.00060 -0.00026 -0.00033 46 14 O 1S 0.00002 0.00012 -0.00040 -0.00003 -0.00021 47 1PX 0.00041 -0.00012 0.00641 0.00100 0.00446 48 1PY 0.00011 0.00018 -0.00087 -0.00006 -0.00060 49 1PZ 0.00017 0.00038 0.00016 0.00012 0.00030 50 15 O 1S -0.00001 -0.00040 0.00063 0.00008 0.00028 51 1PX 0.00025 -0.00087 0.00568 0.00133 0.00394 52 1PY -0.00023 -0.00034 0.00137 -0.00016 0.00080 53 1PZ 0.00005 -0.00026 0.00106 0.00051 0.00061 54 16 H 1S -0.00059 0.00757 0.00465 -0.00324 -0.00438 55 17 H 1S 0.00065 0.00084 0.00653 0.00572 -0.01011 56 18 H 1S 0.01171 0.55476 0.42903 -0.41380 -0.54709 57 19 H 1S -0.00424 0.55654 -0.34913 -0.42126 0.59570 31 32 33 34 35 31 10 C 1S 1.12463 32 1PX 0.03599 1.03796 33 1PY -0.02447 0.01227 1.13508 34 1PZ -0.04478 -0.00777 -0.04208 1.05499 35 11 H 1S -0.01067 0.00704 0.00085 -0.00832 0.84628 36 12 H 1S -0.00717 0.00644 -0.00152 -0.00777 0.01173 37 13 S 1S 0.00019 0.00130 0.00044 0.00139 0.00061 38 1PX 0.00022 -0.00262 -0.00032 -0.00144 0.00045 39 1PY 0.00005 0.00020 0.00013 0.00011 0.00035 40 1PZ 0.00005 0.00052 0.00014 0.00049 0.00003 41 1D 0 0.00000 0.00007 0.00002 0.00005 -0.00005 42 1D+1 0.00000 -0.00057 -0.00012 -0.00049 -0.00005 43 1D-1 0.00001 0.00042 0.00010 0.00039 0.00008 44 1D+2 0.00000 0.00022 0.00004 0.00024 0.00008 45 1D-2 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 46 14 O 1S -0.00005 0.00028 0.00002 0.00022 0.00011 47 1PX -0.00007 0.00460 0.00108 0.00384 0.00125 48 1PY 0.00021 -0.00095 -0.00017 -0.00059 0.00053 49 1PZ 0.00006 0.00149 0.00031 0.00128 0.00039 50 15 O 1S -0.00003 -0.00027 -0.00003 -0.00026 -0.00001 51 1PX -0.00013 0.00311 0.00076 0.00237 0.00014 52 1PY -0.00007 -0.00069 -0.00014 -0.00067 -0.00016 53 1PZ 0.00009 0.00033 0.00010 0.00033 0.00011 54 16 H 1S 0.55645 0.32389 0.46020 -0.58104 0.01950 55 17 H 1S 0.55496 0.15200 -0.79425 -0.02547 0.00439 56 18 H 1S 0.00084 -0.00483 -0.00878 0.00882 -0.00336 57 19 H 1S 0.00756 0.00161 -0.00690 0.00033 0.00983 36 37 38 39 40 36 12 H 1S 0.84736 37 13 S 1S 0.00110 1.90175 38 1PX 0.00070 -0.07353 0.76737 39 1PY -0.00013 0.12574 -0.01686 0.80409 40 1PZ 0.00200 0.20290 -0.03436 0.04804 0.84962 41 1D 0 0.00023 0.03959 -0.01304 0.05010 -0.03630 42 1D+1 -0.00001 0.03527 -0.05669 0.00677 0.04132 43 1D-1 0.00000 0.15710 -0.03981 0.00588 0.08357 44 1D+2 0.00012 0.13929 -0.01617 0.09827 0.08532 45 1D-2 -0.00010 -0.06970 -0.01075 -0.01132 -0.04814 46 14 O 1S 0.00021 0.06075 0.10878 0.20939 -0.28031 47 1PX 0.00010 -0.02513 0.56292 -0.18626 0.31776 48 1PY -0.00018 -0.16786 -0.24442 0.14862 0.62242 49 1PZ 0.00017 0.06246 0.31363 0.46614 -0.13505 50 15 O 1S -0.00010 0.06059 -0.02545 -0.36450 0.02760 51 1PX 0.00045 0.04701 0.66257 -0.12364 0.04335 52 1PY -0.00038 0.14043 -0.06441 -0.65708 0.02587 53 1PZ 0.00036 -0.10328 0.04915 0.18155 0.56943 54 16 H 1S 0.00978 0.00009 0.00045 0.00001 0.00005 55 17 H 1S -0.00335 0.00010 0.00041 -0.00007 0.00002 56 18 H 1S 0.00450 0.00025 0.00077 -0.00016 0.00040 57 19 H 1S 0.01954 0.00034 0.00053 -0.00039 0.00036 41 42 43 44 45 41 1D 0 0.06408 42 1D+1 -0.00118 0.03167 43 1D-1 0.00426 0.03953 0.19579 44 1D+2 0.06330 0.00983 0.12318 0.15374 45 1D-2 -0.02823 -0.04427 -0.05578 -0.03984 0.09124 46 14 O 1S 0.01305 -0.04195 -0.11797 -0.06538 0.04820 47 1PX -0.06012 -0.11432 0.18755 0.16963 0.14960 48 1PY -0.20741 0.11995 0.14416 -0.10122 -0.05433 49 1PZ -0.15823 -0.09065 -0.26189 -0.26087 0.19745 50 15 O 1S -0.05451 -0.01242 -0.06931 -0.11538 0.03521 51 1PX 0.00328 0.09612 -0.00076 -0.07823 -0.27321 52 1PY -0.14151 -0.04440 -0.24331 -0.30854 0.12899 53 1PZ 0.13712 -0.06073 -0.31247 0.01984 0.01079 54 16 H 1S 0.00000 0.00002 0.00002 0.00002 0.00001 55 17 H 1S -0.00001 0.00001 0.00003 0.00004 0.00001 56 18 H 1S 0.00005 0.00006 -0.00003 0.00002 -0.00009 57 19 H 1S 0.00004 0.00005 0.00000 0.00005 -0.00006 46 47 48 49 50 46 14 O 1S 1.86932 47 1PX 0.07050 1.57813 48 1PY 0.17289 -0.03829 1.51615 49 1PZ -0.18026 -0.00856 0.10352 1.60570 50 15 O 1S 0.05564 -0.03565 0.03466 0.10482 1.86934 51 1PX -0.02521 -0.29503 0.11926 -0.09805 -0.02910 52 1PY 0.07925 -0.03448 0.08404 0.14320 -0.25310 53 1PZ 0.08071 -0.11524 -0.28315 -0.04508 0.04860 54 16 H 1S 0.00000 0.00010 -0.00005 -0.00008 0.00001 55 17 H 1S 0.00000 0.00010 -0.00003 -0.00003 -0.00001 56 18 H 1S 0.00000 -0.00023 -0.00004 -0.00016 0.00010 57 19 H 1S 0.00003 -0.00012 0.00002 -0.00005 0.00008 51 52 53 54 55 51 1PX 1.58084 52 1PY -0.03803 1.49222 53 1PZ -0.01508 0.08848 1.62971 54 16 H 1S -0.00008 0.00002 -0.00005 0.84181 55 17 H 1S -0.00002 -0.00002 -0.00004 0.00479 0.84159 56 18 H 1S 0.00050 -0.00013 0.00019 -0.00135 0.04332 57 19 H 1S 0.00064 -0.00038 0.00052 0.00569 -0.00136 56 57 56 18 H 1S 0.84110 57 19 H 1S 0.00502 0.84191 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10673 2 1PX 0.00000 0.99988 3 1PY 0.00000 0.00000 1.06251 4 1PZ 0.00000 0.00000 0.00000 0.98318 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11467 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.00326 7 1PY 0.00000 1.00154 8 1PZ 0.00000 0.00000 1.03277 9 3 C 1S 0.00000 0.00000 0.00000 1.08958 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96085 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.94799 12 1PZ 0.00000 0.95458 13 4 C 1S 0.00000 0.00000 1.08915 14 1PX 0.00000 0.00000 0.00000 0.96265 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95435 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.95421 17 5 C 1S 0.00000 1.11439 18 1PX 0.00000 0.00000 1.01505 19 1PY 0.00000 0.00000 0.00000 1.00918 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03887 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 6 C 1S 1.10770 22 1PX 0.00000 1.01532 23 1PY 0.00000 0.00000 0.99681 24 1PZ 0.00000 0.00000 0.00000 1.02280 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85091 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 8 H 1S 0.85395 27 9 C 1S 0.00000 1.12503 28 1PX 0.00000 0.00000 1.06646 29 1PY 0.00000 0.00000 0.00000 1.03745 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11469 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 10 C 1S 1.12463 32 1PX 0.00000 1.03796 33 1PY 0.00000 0.00000 1.13508 34 1PZ 0.00000 0.00000 0.00000 1.05499 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84628 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 S 1S 0.00000 1.90175 38 1PX 0.00000 0.00000 0.76737 39 1PY 0.00000 0.00000 0.00000 0.80409 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.84962 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D 0 0.06408 42 1D+1 0.00000 0.03167 43 1D-1 0.00000 0.00000 0.19579 44 1D+2 0.00000 0.00000 0.00000 0.15374 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.09124 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.86932 47 1PX 0.00000 1.57813 48 1PY 0.00000 0.00000 1.51615 49 1PZ 0.00000 0.00000 0.00000 1.60570 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.86934 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.58084 52 1PY 0.00000 1.49222 53 1PZ 0.00000 0.00000 1.62971 54 16 H 1S 0.00000 0.00000 0.00000 0.84181 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84159 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 0.84110 57 19 H 1S 0.00000 0.84191 Gross orbital populations: 1 1 1 C 1S 1.10673 2 1PX 0.99988 3 1PY 1.06251 4 1PZ 0.98318 5 2 C 1S 1.11467 6 1PX 1.00326 7 1PY 1.00154 8 1PZ 1.03277 9 3 C 1S 1.08958 10 1PX 0.96085 11 1PY 0.94799 12 1PZ 0.95458 13 4 C 1S 1.08915 14 1PX 0.96265 15 1PY 0.95435 16 1PZ 0.95421 17 5 C 1S 1.11439 18 1PX 1.01505 19 1PY 1.00918 20 1PZ 1.03887 21 6 C 1S 1.10770 22 1PX 1.01532 23 1PY 0.99681 24 1PZ 1.02280 25 7 H 1S 0.85091 26 8 H 1S 0.85395 27 9 C 1S 1.12503 28 1PX 1.06646 29 1PY 1.03745 30 1PZ 1.11469 31 10 C 1S 1.12463 32 1PX 1.03796 33 1PY 1.13508 34 1PZ 1.05499 35 11 H 1S 0.84628 36 12 H 1S 0.84736 37 13 S 1S 1.90175 38 1PX 0.76737 39 1PY 0.80409 40 1PZ 0.84962 41 1D 0 0.06408 42 1D+1 0.03167 43 1D-1 0.19579 44 1D+2 0.15374 45 1D-2 0.09124 46 14 O 1S 1.86932 47 1PX 1.57813 48 1PY 1.51615 49 1PZ 1.60570 50 15 O 1S 1.86934 51 1PX 1.58084 52 1PY 1.49222 53 1PZ 1.62971 54 16 H 1S 0.84181 55 17 H 1S 0.84159 56 18 H 1S 0.84110 57 19 H 1S 0.84191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142631 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.343640 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352665 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847356 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.859347 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.569306 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841812 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841590 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841907 Mulliken charges: 1 1 C -0.152304 2 C -0.152239 3 C 0.046989 4 C 0.039631 5 C -0.177489 6 C -0.142631 7 H 0.149094 8 H 0.146051 9 C -0.343640 10 C -0.352665 11 H 0.153721 12 H 0.152644 13 S 1.140653 14 O -0.569306 15 O -0.572102 16 H 0.158188 17 H 0.158410 18 H 0.158903 19 H 0.158093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001482 3 C 0.046989 4 C 0.039631 5 C -0.024845 6 C 0.003420 9 C -0.026645 10 C -0.036066 13 S 1.140653 14 O -0.569306 15 O -0.572102 APT charges: 1 1 C -0.152304 2 C -0.152239 3 C 0.046989 4 C 0.039631 5 C -0.177489 6 C -0.142631 7 H 0.149094 8 H 0.146051 9 C -0.343640 10 C -0.352665 11 H 0.153721 12 H 0.152644 13 S 1.140653 14 O -0.569306 15 O -0.572102 16 H 0.158188 17 H 0.158410 18 H 0.158903 19 H 0.158093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003210 2 C 0.001482 3 C 0.046989 4 C 0.039631 5 C -0.024845 6 C 0.003420 9 C -0.026645 10 C -0.036066 13 S 1.140653 14 O -0.569306 15 O -0.572102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3209 Y= 0.2603 Z= 1.5561 Tot= 1.6100 N-N= 3.274914746906D+02 E-N=-5.836291931375D+02 KE=-3.417618079806D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187908 -0.899729 2 O -1.119794 -0.876586 3 O -1.090160 -1.103833 4 O -1.012929 -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 -0.736358 -0.586300 10 O -0.719727 -0.733583 11 O -0.629022 -0.625484 12 O -0.605390 -0.577246 13 O -0.592132 -0.610783 14 O -0.560516 -0.382190 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 -0.492347 21 O -0.486860 -0.489544 22 O -0.448551 -0.444447 23 O -0.440727 -0.269323 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 -0.352166 -0.240921 29 O -0.318910 -0.359453 30 V -0.028479 -0.310495 31 V -0.013744 -0.117880 32 V 0.015631 -0.079552 33 V 0.037317 -0.272105 34 V 0.038722 -0.272737 35 V 0.093914 -0.238466 36 V 0.113061 -0.000285 37 V 0.139910 -0.218287 38 V 0.142551 -0.214774 39 V 0.153671 -0.229816 40 V 0.167139 -0.199273 41 V 0.188301 -0.202731 42 V 0.196754 -0.214874 43 V 0.198096 -0.225310 44 V 0.211335 -0.207801 45 V 0.214818 -0.224046 46 V 0.217742 -0.238288 47 V 0.219298 -0.232122 48 V 0.221857 -0.222354 49 V 0.223975 -0.214896 50 V 0.227593 -0.220447 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 0.317409 -0.086633 56 V 0.329123 -0.092978 57 V 0.354962 -0.039781 Total kinetic energy from orbitals=-3.417618079806D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.961 -4.661 123.798 -33.569 -14.518 67.087 This type of calculation cannot be archived. KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:11:33 2018.