Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039141/Gau-57768.inp" -scrdir="/home/scan-user-1/run/10039141/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 57769. 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: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.373365.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51578 -1.17084 -0.23133 C 1.42809 -1.40195 0.54127 C 0.48981 -0.3353 0.8807 C 0.76273 0.9985 0.35244 C 1.93578 1.17373 -0.49835 C 2.77861 0.14921 -0.76699 H -0.90974 -1.62738 1.87098 H 3.21988 -1.96603 -0.4768 H 1.21528 -2.39389 0.93874 C -0.67815 -0.62082 1.54625 C -0.12945 2.02172 0.52475 H 2.10976 2.17195 -0.90111 H 3.6616 0.27948 -1.38885 H -0.05828 2.94938 -0.03013 S -2.06557 -0.27957 -0.28933 O -1.76729 1.1323 -0.44881 O -1.81736 -1.38192 -1.15899 H -0.88657 2.04185 1.30101 H -1.24486 0.12912 2.08557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515779 -1.170838 -0.231329 2 6 0 1.428091 -1.401947 0.541266 3 6 0 0.489814 -0.335297 0.880700 4 6 0 0.762734 0.998502 0.352435 5 6 0 1.935780 1.173734 -0.498353 6 6 0 2.778614 0.149212 -0.766991 7 1 0 -0.909736 -1.627379 1.870981 8 1 0 3.219880 -1.966031 -0.476797 9 1 0 1.215280 -2.393890 0.938744 10 6 0 -0.678153 -0.620822 1.546248 11 6 0 -0.129448 2.021724 0.524749 12 1 0 2.109763 2.171946 -0.901109 13 1 0 3.661602 0.279481 -1.388848 14 1 0 -0.058281 2.949382 -0.030126 15 16 0 -2.065571 -0.279572 -0.289334 16 8 0 -1.767291 1.132304 -0.448810 17 8 0 -1.817360 -1.381920 -1.158993 18 1 0 -0.886572 2.041850 1.301009 19 1 0 -1.244858 0.129124 2.085570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460589 0.000000 4 C 2.849558 2.498102 1.460332 0.000000 5 C 2.429963 2.823595 2.503953 1.459652 0.000000 6 C 1.448637 2.437528 2.861510 2.457271 1.353581 7 H 4.045033 2.698962 2.146828 3.463869 4.642945 8 H 1.090112 2.136621 3.457651 3.938737 3.392271 9 H 2.134531 1.089600 2.183455 3.472302 3.913095 10 C 3.696417 2.460977 1.374273 2.474582 3.772727 11 C 4.214420 3.761346 2.462871 1.368453 2.455808 12 H 3.433316 3.913800 3.476398 2.182391 1.090371 13 H 2.180868 3.397221 3.948296 3.457238 2.138020 14 H 4.862353 4.633557 3.452409 2.150895 2.710801 15 S 4.667600 3.762352 2.811063 3.169330 4.262229 16 O 4.867900 4.196802 3.002661 2.657240 3.703634 17 O 4.436351 3.663910 3.252510 3.822003 4.588450 18 H 4.923963 4.218366 2.778835 2.169926 3.457890 19 H 4.604380 3.445825 2.162518 2.791057 4.228986 6 7 8 9 10 6 C 0.000000 7 H 4.870226 0.000000 8 H 2.180179 4.762402 0.000000 9 H 3.438155 2.443829 2.491032 0.000000 10 C 4.230043 1.082700 4.593143 2.664192 0.000000 11 C 3.692116 3.967007 5.303139 4.634364 2.885756 12 H 2.134667 5.588983 4.305259 5.003201 4.643445 13 H 1.087816 5.929564 2.463591 4.306865 5.315901 14 H 4.053627 5.028511 5.925128 5.577743 3.951652 15 S 4.886526 2.796337 5.551151 4.091760 2.326100 16 O 4.661862 3.705763 5.871315 4.822352 2.870528 17 O 4.860145 3.172503 5.116675 3.823806 3.032390 18 H 4.614357 3.713307 6.007217 4.921870 2.682052 19 H 4.932123 1.801016 5.557813 3.705818 1.083717 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590133 2.495499 0.000000 14 H 1.083282 2.462404 4.776194 0.000000 15 S 3.115649 4.880330 5.858497 3.810846 0.000000 16 O 2.102716 4.039428 5.575290 2.529384 1.451826 17 O 4.155578 5.302713 5.729931 4.809249 1.425863 18 H 1.084537 3.720789 5.570203 1.811519 3.050939 19 H 2.694854 4.934253 6.013945 3.719945 2.545736 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 2.159816 4.317427 0.000000 19 H 2.775318 3.624666 2.098196 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): 1.6575441 0.8106911 0.6888462 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754133320865 -2.212563165976 -0.437148456594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698700882839 -2.649295882821 1.022844505042 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 0.925614316053 -0.633619503178 1.664281805232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441358372240 1.886895323139 0.666005629644 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 3.658094053517 2.218035812856 -0.941750687502 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250819489002 0.281969815740 -1.449402936388 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 -1.719151893227 -3.075300624409 3.535641689833 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 6.084691380756 -3.715260158763 -0.901015750981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296546374773 -4.523796492254 1.773969068890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281523446195 -1.173183557270 2.921985253522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244621268450 3.820504676282 0.991631898506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986874275295 4.104383115416 -1.702849225878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919424987626 0.528142549345 -2.624542360206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.110135128751 5.573524241263 -0.056929889479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903363498031 -0.528314514423 -0.546762020932 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339695987114 2.139744459171 -0.848127985700 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434312684861 -2.611450337557 -2.190179359932 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675378277085 3.858537304433 2.458550706419 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 -2.352440694332 0.244008997183 3.941156130962 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 341.0601663935 Hartrees. Integral buffers will 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) = -0.540824665694E-02 A.U. after 22 cycles NFock= 21 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18170 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01743 0.28009 -0.16951 0.37493 -0.15795 2 1PX -0.00947 -0.07612 0.03877 -0.01537 0.08768 3 1PY 0.00541 0.07244 -0.03904 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07869 5 2 C 1S 0.03676 0.30289 -0.16249 0.15002 -0.36707 6 1PX -0.01453 0.00722 -0.01903 0.15422 0.04003 7 1PY 0.01569 0.10457 -0.04562 -0.00649 -0.01962 8 1PZ 0.00064 -0.03298 0.02465 -0.09604 -0.01962 9 3 C 1S 0.09717 0.38039 -0.12701 -0.27197 -0.30999 10 1PX -0.03423 0.03681 -0.04715 0.15042 0.04022 11 1PY 0.00677 0.03571 0.01148 -0.08260 0.18563 12 1PZ -0.00916 -0.04391 0.02572 -0.06012 -0.06057 13 4 C 1S 0.06813 0.38376 -0.10993 -0.27892 0.29205 14 1PX -0.02352 0.01059 -0.04871 0.16612 0.03748 15 1PY -0.01770 -0.05938 0.03626 -0.04585 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02352 0.30716 -0.15165 0.14486 0.38240 18 1PX -0.01036 -0.03227 -0.00477 0.13182 -0.03104 19 1PY -0.00766 -0.09031 0.05334 -0.10974 0.01347 20 1PZ 0.00673 0.04645 -0.01386 -0.05439 0.01745 21 6 C 1S 0.01503 0.27684 -0.16417 0.36625 0.17676 22 1PX -0.00850 -0.09257 0.04635 -0.03900 -0.04930 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00493 0.06166 -0.03274 0.03947 -0.00470 25 7 H 1S 0.03499 0.05693 -0.01695 -0.10551 -0.14019 26 8 H 1S 0.00365 0.08041 -0.05204 0.14334 -0.06410 27 9 H 1S 0.01326 0.09186 -0.05038 0.03754 -0.16769 28 10 C 1S 0.09879 0.18262 -0.02678 -0.30867 -0.30689 29 1PX -0.00116 0.08342 -0.03504 -0.07195 -0.09604 30 1PY 0.01570 0.03647 0.01513 -0.05436 0.02751 31 1PZ -0.04583 -0.04854 0.01274 0.04141 0.04129 32 11 C 1S 0.04404 0.20569 -0.00375 -0.33849 0.31397 33 1PX -0.00054 0.05320 -0.03967 -0.04412 0.08909 34 1PY -0.02947 -0.08542 0.00450 0.08565 -0.03167 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00663 0.09595 -0.04546 0.03480 0.17745 37 13 H 1S 0.00299 0.07870 -0.04979 0.13847 0.07088 38 14 H 1S 0.01078 0.06885 -0.00178 -0.11760 0.14625 39 15 S 1S 0.62512 -0.05891 0.05846 0.03920 -0.00588 40 1PX 0.12193 0.02343 0.01402 -0.03445 -0.01738 41 1PY 0.01079 0.16748 0.42109 0.08142 -0.00053 42 1PZ -0.18351 0.09985 0.09835 -0.05420 -0.04739 43 1D 0 -0.02557 -0.00856 -0.03373 -0.01124 -0.00118 44 1D+1 -0.01120 0.00766 0.00701 -0.00484 -0.00459 45 1D-1 0.04964 -0.02979 -0.05367 -0.00610 0.00755 46 1D+2 -0.08189 0.00792 -0.02463 -0.01970 -0.00525 47 1D-2 0.00390 0.01391 0.03383 0.00481 0.00161 48 16 O 1S 0.39511 0.16960 0.59358 0.15443 0.03065 49 1PX -0.02487 0.01489 -0.04289 -0.05876 0.02200 50 1PY -0.23576 -0.03185 -0.17856 -0.06508 0.01468 51 1PZ 0.00743 0.03345 0.04024 -0.03087 0.00264 52 17 O 1S 0.47512 -0.28214 -0.47875 -0.02379 0.05895 53 1PX -0.02952 0.02665 0.03264 -0.00838 -0.00904 54 1PY 0.22480 -0.07530 -0.09048 0.00981 0.01408 55 1PZ 0.14911 -0.05988 -0.10115 -0.01354 -0.00149 56 18 H 1S 0.02619 0.08193 0.01759 -0.15045 0.09582 57 19 H 1S 0.04543 0.07306 0.00798 -0.13945 -0.09545 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30191 0.27567 0.10345 -0.14669 0.19187 2 1PX -0.08462 0.16802 0.14113 -0.00149 0.04888 3 1PY -0.14294 0.05065 0.14544 0.10890 -0.12684 4 1PZ 0.09580 -0.12551 -0.13063 -0.02702 0.00518 5 2 C 1S 0.28024 -0.19863 -0.29884 0.04893 -0.12707 6 1PX 0.16266 0.12117 0.01988 -0.15534 0.18491 7 1PY -0.05309 -0.07507 0.18804 0.06585 -0.06199 8 1PZ -0.08804 -0.06445 -0.06074 0.09162 -0.09877 9 3 C 1S -0.13619 -0.18337 0.20359 0.16176 -0.13091 10 1PX 0.14824 -0.22228 0.01399 0.04674 -0.09434 11 1PY 0.01980 -0.00035 0.30598 -0.09992 0.13132 12 1PZ -0.08518 0.12753 -0.08084 0.02864 0.05402 13 4 C 1S 0.10885 -0.19993 0.21733 -0.14599 0.16049 14 1PX -0.13707 -0.17438 -0.10159 -0.08216 0.11981 15 1PY 0.14115 0.14444 -0.25720 -0.06335 0.03448 16 1PZ 0.04171 0.06553 0.14590 0.06733 -0.08919 17 5 C 1S -0.30084 -0.17141 -0.28632 -0.07349 0.10649 18 1PX -0.13934 0.14441 -0.05282 0.15101 -0.18576 19 1PY 0.06894 -0.04312 -0.17302 -0.07632 0.08887 20 1PZ 0.07017 -0.08817 0.08590 -0.08112 0.10138 21 6 C 1S -0.26362 0.30223 0.10911 0.16766 -0.18837 22 1PX 0.03380 0.11957 0.06546 0.05360 -0.07109 23 1PY -0.20568 -0.15397 -0.22696 0.06315 -0.09173 24 1PZ 0.03404 -0.03769 0.02125 -0.05284 0.07415 25 7 H 1S -0.14840 0.15594 -0.17932 -0.06041 0.15028 26 8 H 1S 0.15054 0.18168 0.05573 -0.11076 0.16357 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02454 -0.06671 28 10 C 1S -0.33198 0.31793 -0.16510 -0.09024 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16666 -0.10621 30 1PY 0.00326 0.02336 0.14304 -0.01673 0.00499 31 1PZ 0.01046 0.05888 -0.08025 -0.02336 0.13809 32 11 C 1S 0.36730 0.27444 -0.15001 0.12067 -0.20915 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10425 34 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02345 -0.07163 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04255 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12445 -0.15395 38 14 H 1S 0.16777 0.13579 -0.17390 0.08557 -0.13452 39 15 S 1S -0.04024 0.03295 -0.00688 -0.41641 -0.31005 40 1PX -0.01673 0.03054 0.00519 0.01562 0.02092 41 1PY 0.00275 -0.03435 0.01493 -0.00276 -0.00061 42 1PZ -0.05378 0.07895 -0.02595 -0.08776 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05732 -0.05194 -0.03159 0.41811 0.29715 49 1PX 0.03524 0.04911 -0.00433 0.07438 0.01830 50 1PY 0.03719 0.03397 -0.03250 0.25314 0.15712 51 1PZ 0.00898 0.05786 -0.01114 -0.02183 -0.04155 52 17 O 1S 0.06568 -0.01843 -0.00135 0.40038 0.31356 53 1PX -0.00669 0.00849 0.00029 0.03158 0.03581 54 1PY 0.00565 -0.00715 0.00761 -0.14192 -0.15208 55 1PZ -0.01139 0.02217 -0.01045 -0.13655 -0.11188 56 18 H 1S 0.15466 0.19282 -0.06938 0.12469 -0.16434 57 19 H 1S -0.13515 0.20958 -0.07439 -0.10493 0.18004 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04040 0.13817 3 1PY -0.22775 -0.24830 -0.12714 0.01213 -0.11624 4 1PZ -0.11136 0.14843 -0.04244 -0.07611 -0.02683 5 2 C 1S 0.00621 0.07845 -0.18114 0.00660 -0.00801 6 1PX -0.11174 0.19917 0.05139 -0.07875 -0.04871 7 1PY -0.22488 -0.20046 0.18749 -0.05287 -0.05411 8 1PZ 0.12768 -0.07265 -0.10219 -0.08090 0.08923 9 3 C 1S 0.10236 -0.02697 0.20188 -0.05861 0.02351 10 1PX -0.15139 -0.08171 -0.16004 -0.10867 0.12596 11 1PY -0.05271 0.27298 -0.03031 -0.07563 0.08710 12 1PZ 0.09881 -0.01189 0.05993 -0.20839 -0.02671 13 4 C 1S 0.09190 -0.02704 -0.21227 0.01083 0.06881 14 1PX -0.11647 -0.17187 0.10946 -0.11268 0.09373 15 1PY 0.15451 -0.16602 -0.14001 -0.01972 -0.13590 16 1PZ 0.02315 0.17012 -0.05928 -0.21457 0.02853 17 5 C 1S 0.00556 0.08365 0.17286 -0.01086 0.01845 18 1PX -0.00726 0.23842 0.00775 -0.08594 -0.03999 19 1PY 0.27423 0.02789 0.20119 -0.05546 0.01569 20 1PZ -0.07676 -0.16295 -0.07574 -0.05894 0.05472 21 6 C 1S 0.03859 -0.03062 -0.19099 0.01700 -0.01863 22 1PX 0.30359 -0.01607 -0.14045 -0.04006 0.10128 23 1PY -0.00759 0.30611 -0.03167 -0.03910 0.03069 24 1PZ -0.20128 -0.07347 0.09186 -0.05561 -0.04725 25 7 H 1S -0.07796 -0.21222 -0.17338 0.02491 0.06883 26 8 H 1S 0.25526 0.03184 0.21006 -0.02025 0.12010 27 9 H 1S 0.17606 0.10698 -0.24342 0.02850 0.06254 28 10 C 1S -0.06815 -0.05980 -0.02748 -0.04063 -0.01654 29 1PX 0.25318 -0.06638 0.26015 -0.09831 -0.07585 30 1PY -0.02636 0.32440 0.11960 -0.11915 -0.06319 31 1PZ -0.14570 -0.02009 -0.21399 -0.22724 0.09509 32 11 C 1S -0.06473 -0.05332 0.01706 -0.04893 -0.03257 33 1PX 0.22169 -0.17258 -0.20522 -0.07227 -0.13480 34 1PY -0.15023 -0.20807 0.29063 -0.13081 -0.00042 35 1PZ -0.09527 0.21582 -0.00983 -0.19782 0.06721 36 12 H 1S 0.18349 0.11601 0.24061 -0.03695 -0.00017 37 13 H 1S 0.25329 0.02634 -0.21267 0.00540 0.07164 38 14 H 1S -0.07234 -0.22060 0.18058 -0.03609 -0.04287 39 15 S 1S -0.03075 -0.00736 0.01930 0.00649 0.07336 40 1PX 0.00188 0.06360 0.04070 0.39724 -0.22160 41 1PY 0.03503 0.00450 -0.02765 -0.18230 -0.30995 42 1PZ -0.08732 0.08974 -0.00889 0.21482 -0.00510 43 1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01558 44 1D+1 -0.00336 0.00290 -0.00068 -0.01495 0.01177 45 1D-1 -0.01246 0.01548 0.00858 0.01637 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01038 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02734 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02271 0.07670 0.04007 0.45809 -0.05684 50 1PY -0.06264 -0.00541 0.04547 0.12518 0.48184 51 1PZ -0.09601 0.13695 0.01598 0.15930 -0.00973 52 17 O 1S -0.00678 0.05621 -0.05063 -0.08538 -0.25815 53 1PX 0.00313 0.04405 0.01648 0.29475 -0.30342 54 1PY 0.02290 -0.05169 0.05083 -0.00580 0.20709 55 1PZ -0.04025 0.00127 0.03786 0.26846 0.35898 56 18 H 1S -0.19353 0.16450 0.10398 -0.08809 0.09178 57 19 H 1S -0.18853 0.14151 -0.11890 -0.11845 0.02535 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02185 0.03192 0.05397 -0.04950 0.00716 2 1PX 0.17874 -0.23991 -0.09828 -0.12991 0.09947 3 1PY -0.04139 0.11250 0.13241 0.02544 0.34000 4 1PZ -0.10197 0.12753 0.00219 0.02960 -0.01302 5 2 C 1S 0.02373 0.05969 -0.02715 0.05497 0.06995 6 1PX -0.18487 0.11676 0.03926 0.06126 -0.08348 7 1PY 0.06880 0.40583 0.02037 -0.12808 -0.03326 8 1PZ 0.10011 -0.17738 -0.07208 -0.05217 0.21987 9 3 C 1S 0.03929 0.04622 -0.03070 0.01778 -0.04983 10 1PX 0.21357 0.15741 -0.19054 -0.15515 0.01938 11 1PY -0.03507 -0.03191 -0.13920 0.07409 -0.14789 12 1PZ -0.14799 -0.08095 0.08456 0.01857 0.20640 13 4 C 1S 0.02347 -0.04402 -0.02539 -0.01000 -0.05466 14 1PX 0.17794 -0.17294 -0.15892 0.01770 0.13880 15 1PY -0.12347 0.06534 0.24168 -0.02065 0.22703 16 1PZ -0.05117 0.06957 0.03751 -0.13018 0.01365 17 5 C 1S 0.01950 -0.06580 0.01676 -0.06878 0.04243 18 1PX -0.14709 0.06079 0.08304 -0.07924 -0.08193 19 1PY 0.17220 0.40631 -0.01157 -0.10188 0.18466 20 1PZ 0.06748 -0.17326 -0.05858 0.00143 0.14737 21 6 C 1S -0.03619 -0.03057 0.01384 0.05908 0.02613 22 1PX 0.20451 0.23924 -0.18045 0.03969 0.03053 23 1PY -0.11153 -0.06663 -0.04194 0.00141 -0.28758 24 1PZ -0.09220 -0.14962 0.11774 -0.08940 0.20261 25 7 H 1S 0.00477 0.02792 0.00582 -0.28425 -0.27242 26 8 H 1S 0.11429 -0.17795 -0.09189 -0.11131 -0.13538 27 9 H 1S 0.02143 -0.29554 -0.05242 0.08180 0.12639 28 10 C 1S -0.06370 0.02049 -0.01733 0.02973 -0.02585 29 1PX -0.20485 -0.13075 0.18688 0.00434 0.06038 30 1PY 0.00240 0.02109 -0.13428 0.43049 0.38982 31 1PZ 0.02506 0.09368 -0.20417 -0.08174 0.05960 32 11 C 1S -0.02745 -0.02141 0.01516 -0.03229 -0.04342 33 1PX -0.13822 0.10998 0.10628 0.15890 -0.01844 34 1PY 0.10648 -0.08596 -0.26423 0.25778 -0.12934 35 1PZ 0.09396 -0.08811 0.07881 -0.37971 0.16331 36 12 H 1S 0.09209 0.29314 0.02056 -0.10805 0.09913 37 13 H 1S 0.13012 0.17889 -0.15483 0.09508 -0.07939 38 14 H 1S 0.01219 -0.01751 -0.18773 0.29811 -0.17252 39 15 S 1S 0.07596 -0.00169 0.08333 0.05281 -0.02533 40 1PX -0.04419 -0.00841 -0.24938 -0.12807 0.11598 41 1PY 0.07922 -0.05546 -0.06352 -0.05507 -0.05342 42 1PZ 0.34109 -0.00655 0.24272 0.13853 -0.02358 43 1D 0 -0.04887 0.00613 -0.04649 -0.01241 0.00822 44 1D+1 0.01744 -0.00050 0.03381 0.02080 -0.01474 45 1D-1 0.01016 0.00269 0.02948 0.00883 0.02580 46 1D+2 -0.04064 0.00252 -0.05449 -0.01552 0.00853 47 1D-2 0.00597 -0.00169 -0.00104 -0.00288 -0.00702 48 16 O 1S -0.08587 0.05089 0.05640 0.05398 0.03585 49 1PX -0.12506 0.02931 -0.23409 -0.11545 0.12697 50 1PY -0.12767 0.06861 0.09118 0.10269 0.05871 51 1PZ 0.40041 -0.05088 0.28480 0.05761 0.02352 52 17 O 1S 0.20928 -0.04079 0.06786 0.02778 -0.06067 53 1PX 0.03606 -0.02996 -0.24971 -0.14100 0.10625 54 1PY -0.37237 0.03594 -0.27025 -0.14055 0.12726 55 1PZ 0.02261 0.05636 0.17383 0.10472 0.08077 56 18 H 1S 0.12423 -0.11246 -0.01231 -0.27504 0.09293 57 19 H 1S 0.07324 0.09718 -0.20747 0.17898 0.18919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11070 0.28668 -0.07788 0.02801 0.05029 3 1PY -0.03932 -0.07546 -0.01381 0.31416 0.07641 4 1PZ 0.32502 -0.08940 -0.24447 -0.01793 0.02509 5 2 C 1S -0.02775 0.00490 0.00714 -0.01802 -0.00695 6 1PX 0.25216 -0.22487 -0.18183 0.06695 0.02086 7 1PY 0.09007 0.15406 -0.06950 -0.30206 -0.05390 8 1PZ 0.17323 0.21058 -0.14178 0.10398 0.06678 9 3 C 1S 0.02287 0.05794 0.00768 0.00236 0.01047 10 1PX 0.08801 0.26408 0.00380 -0.03817 0.01316 11 1PY 0.08964 -0.09191 0.01503 0.34539 0.09031 12 1PZ 0.21230 -0.04254 -0.10919 -0.05563 -0.02378 13 4 C 1S 0.02281 -0.06338 -0.00115 0.01129 0.01116 14 1PX 0.14889 -0.27709 -0.01799 -0.11976 -0.10702 15 1PY 0.06817 0.04906 0.01525 -0.28992 -0.06193 16 1PZ 0.27283 0.08629 0.15349 0.15400 0.04634 17 5 C 1S -0.03336 -0.00307 -0.00502 -0.01065 -0.01874 18 1PX 0.22448 0.26397 0.03536 0.10735 0.08867 19 1PY -0.01663 -0.07989 0.01503 0.25272 0.05100 20 1PZ 0.25869 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852581 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808494 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645404 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826680 Mulliken charges: 1 1 C -0.058299 2 C -0.243026 3 C 0.191573 4 C -0.141966 5 C -0.079265 6 C -0.209068 7 H 0.173586 8 H 0.142544 9 H 0.161780 10 C -0.529637 11 C -0.101446 12 H 0.143512 13 H 0.153601 14 H 0.147419 15 S 1.191506 16 O -0.645404 17 O -0.621856 18 H 0.151127 19 H 0.173320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084245 2 C -0.081246 3 C 0.191573 4 C -0.141966 5 C 0.064247 6 C -0.055467 10 C -0.182732 11 C 0.197100 15 S 1.191506 16 O -0.645404 17 O -0.621856 APT charges: 1 1 C -0.058299 2 C -0.243026 3 C 0.191573 4 C -0.141966 5 C -0.079265 6 C -0.209068 7 H 0.173586 8 H 0.142544 9 H 0.161780 10 C -0.529637 11 C -0.101446 12 H 0.143512 13 H 0.153601 14 H 0.147419 15 S 1.191506 16 O -0.645404 17 O -0.621856 18 H 0.151127 19 H 0.173320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084245 2 C -0.081246 3 C 0.191573 4 C -0.141966 5 C 0.064247 6 C -0.055467 10 C -0.182732 11 C 0.197100 15 S 1.191506 16 O -0.645404 17 O -0.621856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4329 Y= 1.3979 Z= 2.4952 Tot= 2.8926 N-N= 3.410601663935D+02 E-N=-6.107004993019D+02 KE=-3.438851143059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166881 -0.910229 2 O -1.097430 -1.073257 3 O -1.081553 -0.901560 4 O -1.015891 -1.014812 5 O -0.989759 -1.004421 6 O -0.902930 -0.910539 7 O -0.846315 -0.860950 8 O -0.773026 -0.778207 9 O -0.746403 -0.663212 10 O -0.713354 -0.678550 11 O -0.632999 -0.623528 12 O -0.610599 -0.581176 13 O -0.591266 -0.608795 14 O -0.564099 -0.457020 15 O -0.542238 -0.411838 16 O -0.534583 -0.438500 17 O -0.527139 -0.524054 18 O -0.517160 -0.439450 19 O -0.510292 -0.510917 20 O -0.496218 -0.483940 21 O -0.478659 -0.444142 22 O -0.454123 -0.442657 23 O -0.439616 -0.332762 24 O -0.433483 -0.429616 25 O -0.424440 -0.287727 26 O -0.399852 -0.381542 27 O -0.378268 -0.372102 28 O -0.341875 -0.293088 29 O -0.310616 -0.335666 30 V -0.035454 -0.293181 31 V -0.008151 -0.172437 32 V 0.022666 -0.138726 33 V 0.031842 -0.272292 34 V 0.045123 -0.197362 35 V 0.093214 -0.224230 36 V 0.104187 -0.046713 37 V 0.140932 -0.216698 38 V 0.143118 -0.210922 39 V 0.158667 -0.229714 40 V 0.169290 -0.198195 41 V 0.181697 -0.213888 42 V 0.187319 -0.207640 43 V 0.193709 -0.211954 44 V 0.206820 -0.223410 45 V 0.208174 -0.236795 46 V 0.212832 -0.253358 47 V 0.214353 -0.248292 48 V 0.214710 -0.242273 49 V 0.223199 -0.221077 50 V 0.224983 -0.220815 51 V 0.226763 -0.233532 52 V 0.233138 -0.242241 53 V 0.284562 -0.064566 54 V 0.294000 -0.120916 55 V 0.300040 -0.096024 56 V 0.305193 -0.103159 57 V 0.335969 -0.038825 Total kinetic energy from orbitals=-3.438851143059D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.269 124.262 -19.024 1.585 50.917 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001422 0.000002135 -0.000001425 2 6 -0.000002459 0.000001076 0.000001066 3 6 0.000005821 0.000006265 -0.000005457 4 6 0.000002833 -0.000014421 -0.000004897 5 6 -0.000002673 0.000000395 0.000002104 6 6 0.000000442 -0.000002958 0.000000796 7 1 0.000001499 -0.000000191 0.000002253 8 1 0.000000111 -0.000000023 0.000000018 9 1 -0.000000049 0.000000163 -0.000000191 10 6 -0.000015247 0.000000419 -0.000010472 11 6 -0.000005862 0.000008006 0.000001472 12 1 -0.000000266 0.000000058 -0.000000452 13 1 0.000000134 -0.000000049 -0.000000454 14 1 0.000001994 0.000001513 0.000001907 15 16 0.000006661 -0.000006942 0.000011057 16 8 0.000004765 0.000008476 0.000001581 17 8 0.000002796 -0.000002462 0.000001522 18 1 -0.000002205 -0.000002258 0.000000008 19 1 0.000000283 0.000000797 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015247 RMS 0.000004552 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 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556818 -1.162812 -0.211633 2 6 0 1.470294 -1.393694 0.560362 3 6 0 0.531425 -0.326176 0.904019 4 6 0 0.805956 1.011746 0.374769 5 6 0 1.979992 1.183311 -0.479127 6 6 0 2.820349 0.158693 -0.748077 7 1 0 -0.860097 -1.616891 1.904008 8 1 0 3.261191 -1.957382 -0.458115 9 1 0 1.256788 -2.385615 0.957738 10 6 0 -0.625098 -0.611126 1.580003 11 6 0 -0.070989 2.039934 0.556438 12 1 0 2.153935 2.181442 -0.882269 13 1 0 3.703037 0.286859 -1.370923 14 1 0 0.006452 2.972306 0.010901 15 16 0 -2.028682 -0.270989 -0.276182 16 8 0 -1.741635 1.136431 -0.436531 17 8 0 -1.777669 -1.375251 -1.139979 18 1 0 -0.847622 2.051041 1.313333 19 1 0 -1.204972 0.140616 2.102528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352707 0.000000 3 C 2.459036 1.462591 0.000000 4 C 2.852733 2.502385 1.464755 0.000000 5 C 2.430756 2.825117 2.507985 1.461826 0.000000 6 C 1.450378 2.438148 2.864209 2.458915 1.352175 7 H 4.044432 2.699245 2.145287 3.467568 4.646135 8 H 1.090063 2.135966 3.459461 3.941776 3.392030 9 H 2.133718 1.089678 2.184108 3.476372 3.914695 10 C 3.693088 2.458200 1.369560 2.476735 3.774456 11 C 4.213417 3.763691 2.466209 1.363527 2.452084 12 H 3.434545 3.915373 3.480160 2.182976 1.090433 13 H 2.181586 3.396949 3.950987 3.459188 2.137244 14 H 4.863444 4.637531 3.457345 2.148349 2.708411 15 S 4.671865 3.768701 2.819586 3.178728 4.269150 16 O 4.879938 4.208541 3.017133 2.676559 3.722165 17 O 4.437875 3.666165 3.257361 3.829795 4.593798 18 H 4.923878 4.219704 2.778572 2.166877 3.458507 19 H 4.604924 3.448105 2.160877 2.790671 4.230384 6 7 8 9 10 6 C 0.000000 7 H 4.871543 0.000000 8 H 2.180870 4.762413 0.000000 9 H 3.439190 2.442860 2.491116 0.000000 10 C 4.228910 1.082481 4.590160 2.660360 0.000000 11 C 3.687907 3.976305 5.302007 4.637835 2.895314 12 H 2.133923 5.592411 4.305320 5.004848 4.645885 13 H 1.087888 5.930567 2.462734 4.306845 5.314799 14 H 4.050985 5.039393 5.925802 5.582755 3.962565 15 S 4.890849 2.816073 5.555158 4.097378 2.351843 16 O 4.675973 3.719679 5.882212 4.831080 2.892580 17 O 4.862955 3.188445 5.118000 3.824810 3.051329 18 H 4.613502 3.715208 6.007314 4.923302 2.684728 19 H 4.932492 1.801993 5.559235 3.708455 1.083698 11 12 13 14 15 11 C 0.000000 12 H 2.653336 0.000000 13 H 4.585985 2.495585 0.000000 14 H 1.083017 2.456604 4.773448 0.000000 15 S 3.141048 4.886312 5.861932 3.839680 0.000000 16 O 2.143213 4.057856 5.589214 2.574186 1.445317 17 O 4.177807 5.307917 5.731848 4.838270 1.424271 18 H 1.084515 3.721159 5.570105 1.809558 3.051767 19 H 2.698837 4.935204 6.014548 3.723025 2.550721 16 17 18 19 16 O 0.000000 17 O 2.608579 0.000000 18 H 2.167439 4.315460 0.000000 19 H 2.779653 3.624870 2.097677 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): 1.6487611 0.8073084 0.6867245 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 340.6943543675 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.078764 0.017721 0.037939 Rot= 1.000000 -0.000026 -0.000017 0.000044 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) = -0.553488683181E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-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 0.000050589 -0.000012574 -0.000111934 2 6 -0.000063378 -0.000031313 0.000015640 3 6 0.000356852 0.000125658 0.000076684 4 6 0.000464831 -0.000023564 0.000166662 5 6 0.000112968 0.000090850 0.000048141 6 6 0.000066497 -0.000147926 -0.000078648 7 1 0.000090752 0.000012142 0.000137841 8 1 -0.000004430 -0.000005019 -0.000012830 9 1 -0.000002068 -0.000007855 -0.000010631 10 6 0.000604739 0.000088157 0.001205936 11 6 0.000874518 0.000850242 0.000975312 12 1 0.000019760 -0.000000656 -0.000010952 13 1 -0.000004225 -0.000016375 -0.000018879 14 1 0.000211011 0.000094073 0.000215673 15 16 -0.001136067 -0.000574592 -0.001526643 16 8 -0.001656896 -0.000076143 -0.000837270 17 8 -0.000202899 -0.000370131 -0.000120086 18 1 0.000144980 0.000057616 -0.000109595 19 1 0.000072466 -0.000052589 -0.000004422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656896 RMS 0.000468401 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 = 0.000002789 at pt 18 Maximum DWI gradient std dev = 0.072005015 at pt 20 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.26574 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556467 -1.164052 -0.212294 2 6 0 1.470930 -1.394455 0.559625 3 6 0 0.532413 -0.325861 0.907153 4 6 0 0.808567 1.015257 0.377353 5 6 0 1.983032 1.183651 -0.479287 6 6 0 2.820781 0.158430 -0.749240 7 1 0 -0.850219 -1.614639 1.919333 8 1 0 3.260523 -1.958449 -0.460032 9 1 0 1.256502 -2.386432 0.956532 10 6 0 -0.613842 -0.609900 1.593861 11 6 0 -0.055129 2.048420 0.568105 12 1 0 2.157204 2.181577 -0.882958 13 1 0 3.702759 0.284640 -1.373606 14 1 0 0.031465 2.986380 0.034037 15 16 0 -2.033792 -0.272232 -0.283426 16 8 0 -1.757727 1.132580 -0.443881 17 8 0 -1.779578 -1.378659 -1.141149 18 1 0 -0.847717 2.052512 1.307694 19 1 0 -1.204441 0.143134 2.101648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460187 1.464064 0.000000 4 C 2.855210 2.505726 1.468178 0.000000 5 C 2.431424 2.826344 2.511004 1.463406 0.000000 6 C 1.451596 2.438581 2.866148 2.460157 1.351214 7 H 4.043807 2.699078 2.144092 3.470681 4.648777 8 H 1.090016 2.135516 3.460798 3.944139 3.391924 9 H 2.133137 1.089739 2.184650 3.479595 3.915982 10 C 3.690547 2.455901 1.366070 2.478764 3.776046 11 C 4.213008 3.765943 2.469286 1.360068 2.449277 12 H 3.435467 3.916634 3.483057 2.183462 1.090477 13 H 2.182049 3.396734 3.952931 3.460637 2.136701 14 H 4.864401 4.641123 3.461823 2.146410 2.705909 15 S 4.676631 3.775341 2.829446 3.189555 4.277012 16 O 4.892895 4.221038 3.032669 2.697045 3.741275 17 O 4.439607 3.668608 3.263315 3.838642 4.600079 18 H 4.923933 4.221057 2.778822 2.164419 3.458520 19 H 4.605159 3.449584 2.159499 2.790339 4.231299 6 7 8 9 10 6 C 0.000000 7 H 4.872505 0.000000 8 H 2.181327 4.762120 0.000000 9 H 3.439905 2.441501 2.491168 0.000000 10 C 4.228131 1.082270 4.587784 2.657149 0.000000 11 C 3.684878 3.984469 5.301473 4.641030 2.903618 12 H 2.133387 5.595416 4.305345 5.006165 4.648189 13 H 1.087955 5.931300 2.462039 4.306778 5.314048 14 H 4.048594 5.049860 5.926403 5.587380 3.972744 15 S 4.895849 2.838142 5.559163 4.102849 2.377916 16 O 4.690944 3.735715 5.893858 4.840473 2.914978 17 O 4.866163 3.207171 5.118857 3.825396 3.070864 18 H 4.612635 3.717810 6.007520 4.924964 2.687941 19 H 4.932566 1.802354 5.560104 3.710288 1.083381 11 12 13 14 15 11 C 0.000000 12 H 2.649100 0.000000 13 H 4.582891 2.495566 0.000000 14 H 1.082818 2.450990 4.770667 0.000000 15 S 3.166328 4.893369 5.865716 3.870997 0.000000 16 O 2.182136 4.076747 5.603598 2.620341 1.440644 17 O 4.200017 5.314150 5.733814 4.869754 1.422847 18 H 1.084068 3.720908 5.569702 1.807560 3.056611 19 H 2.702367 4.935967 6.014817 3.726463 2.559087 16 17 18 19 16 O 0.000000 17 O 2.606335 0.000000 18 H 2.177707 4.317190 0.000000 19 H 2.786547 3.627997 2.098414 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): 1.6396350 0.8036982 0.6844139 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 340.3023444598 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000391 0.000184 0.000272 Rot= 1.000000 -0.000032 -0.000032 0.000053 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) = -0.585178372228E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010404 -0.000095211 -0.000141623 2 6 0.000000148 -0.000062147 -0.000034475 3 6 0.000346284 0.000140317 0.000270365 4 6 0.000533375 0.000217043 0.000316037 5 6 0.000305959 0.000087336 0.000048290 6 6 0.000083889 -0.000131935 -0.000138832 7 1 0.000125955 0.000025373 0.000191546 8 1 -0.000008851 -0.000010989 -0.000022697 9 1 -0.000003683 -0.000008981 -0.000014435 10 6 0.001194983 0.000186762 0.001782579 11 6 0.001667405 0.001155730 0.001451794 12 1 0.000035816 0.000000204 -0.000008018 13 1 -0.000005746 -0.000024967 -0.000028904 14 1 0.000288953 0.000114410 0.000299755 15 16 -0.001771197 -0.000644794 -0.002445578 16 8 -0.002652008 -0.000390849 -0.001230388 17 8 -0.000328317 -0.000594106 -0.000200718 18 1 0.000113309 0.000059613 -0.000098869 19 1 0.000063322 -0.000022807 0.000004171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652008 RMS 0.000733875 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039777245 at pt 12 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.53146 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556130 -1.165294 -0.213173 2 6 0 1.471566 -1.395058 0.558959 3 6 0 0.533837 -0.325266 0.910288 4 6 0 0.811628 1.018593 0.380129 5 6 0 1.986287 1.184019 -0.479123 6 6 0 2.821321 0.157991 -0.750448 7 1 0 -0.839572 -1.611874 1.935506 8 1 0 3.259564 -1.959733 -0.462341 9 1 0 1.256097 -2.387105 0.955269 10 6 0 -0.602677 -0.608233 1.607677 11 6 0 -0.039806 2.056559 0.579605 12 1 0 2.160848 2.181726 -0.883260 13 1 0 3.702425 0.282309 -1.376530 14 1 0 0.056748 3.000064 0.057520 15 16 0 -2.039120 -0.273668 -0.290863 16 8 0 -1.773940 1.129189 -0.451007 17 8 0 -1.781583 -1.382351 -1.142446 18 1 0 -0.846593 2.054766 1.303156 19 1 0 -1.202846 0.145818 2.101923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351021 0.000000 3 C 2.461194 1.465340 0.000000 4 C 2.857386 2.508627 1.471121 0.000000 5 C 2.432020 2.827400 2.513566 1.464753 0.000000 6 C 1.452609 2.438923 2.867780 2.461240 1.350419 7 H 4.043147 2.698749 2.143054 3.473473 4.651121 8 H 1.089971 2.135146 3.461961 3.946209 3.391856 9 H 2.132642 1.089791 2.185145 3.482401 3.917088 10 C 3.688343 2.453851 1.363117 2.480665 3.777517 11 C 4.212804 3.768067 2.472147 1.357242 2.446893 12 H 3.436250 3.917715 3.485540 2.183901 1.090513 13 H 2.182418 3.396529 3.954571 3.461888 2.136247 14 H 4.865223 4.644378 3.465928 2.144796 2.703540 15 S 4.681597 3.782145 2.839989 3.201084 4.285346 16 O 4.906192 4.233812 3.048672 2.718121 3.760732 17 O 4.441442 3.671228 3.269910 3.848053 4.606853 18 H 4.924080 4.222437 2.779296 2.162252 3.458313 19 H 4.605278 3.450727 2.158236 2.790058 4.232048 6 7 8 9 10 6 C 0.000000 7 H 4.873284 0.000000 8 H 2.181700 4.761679 0.000000 9 H 3.440481 2.440015 2.491214 0.000000 10 C 4.227483 1.082075 4.585677 2.654253 0.000000 11 C 3.682343 3.991928 5.301141 4.643989 2.911163 12 H 2.132925 5.598157 4.305349 5.007293 4.650345 13 H 1.088016 5.931883 2.461426 4.306690 5.313423 14 H 4.046364 5.059663 5.926877 5.591599 3.982165 15 S 4.901167 2.861193 5.563116 4.108273 2.404112 16 O 4.706306 3.752588 5.905737 4.850057 2.937460 17 O 4.869603 3.227050 5.119479 3.825890 3.090672 18 H 4.611794 3.720774 6.007804 4.926717 2.691429 19 H 4.932554 1.802538 5.560746 3.711726 1.083086 11 12 13 14 15 11 C 0.000000 12 H 2.645471 0.000000 13 H 4.580254 2.495508 0.000000 14 H 1.082635 2.445809 4.767983 0.000000 15 S 3.191384 4.900982 5.869678 3.902737 0.000000 16 O 2.220225 4.096002 5.618218 2.666494 1.436654 17 O 4.222008 5.320957 5.735872 4.901524 1.421511 18 H 1.083713 3.720381 5.569191 1.805886 3.063433 19 H 2.705743 4.936667 6.014977 3.729998 2.569192 16 17 18 19 16 O 0.000000 17 O 2.604991 0.000000 18 H 2.189464 4.320757 0.000000 19 H 2.794748 3.632652 2.099768 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): 1.6305071 0.7999769 0.6820237 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 339.9026046217 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 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) = -0.627770614221E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008459 -0.000141123 -0.000187799 2 6 0.000032820 -0.000057325 -0.000051408 3 6 0.000399799 0.000183241 0.000372496 4 6 0.000632030 0.000321454 0.000415614 5 6 0.000442904 0.000090075 0.000092753 6 6 0.000109662 -0.000149498 -0.000178159 7 1 0.000153051 0.000040093 0.000229770 8 1 -0.000014652 -0.000016804 -0.000032441 9 1 -0.000006046 -0.000007854 -0.000017192 10 6 0.001491868 0.000303073 0.002085103 11 6 0.002032050 0.001286981 0.001706646 12 1 0.000049101 0.000000965 -0.000002258 13 1 -0.000007007 -0.000031127 -0.000037610 14 1 0.000333183 0.000126428 0.000346956 15 16 -0.002189929 -0.000767562 -0.003005858 16 8 -0.003221977 -0.000469608 -0.001407211 17 8 -0.000409692 -0.000773051 -0.000266427 18 1 0.000110475 0.000065062 -0.000081782 19 1 0.000070816 -0.000003421 0.000018804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221977 RMS 0.000887647 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022599369 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.79720 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555779 -1.166569 -0.214307 2 6 0 1.472206 -1.395483 0.558366 3 6 0 0.535707 -0.324363 0.913439 4 6 0 0.815178 1.021793 0.383102 5 6 0 1.989850 1.184419 -0.478587 6 6 0 2.821996 0.157366 -0.751710 7 1 0 -0.828347 -1.608425 1.952383 8 1 0 3.258241 -1.961288 -0.465122 9 1 0 1.255554 -2.387599 0.953981 10 6 0 -0.591659 -0.605996 1.621321 11 6 0 -0.025013 2.064297 0.590967 12 1 0 2.165020 2.181923 -0.883039 13 1 0 3.702067 0.279835 -1.379701 14 1 0 0.081927 3.013206 0.081167 15 16 0 -2.044660 -0.275314 -0.298491 16 8 0 -1.790329 1.126217 -0.457838 17 8 0 -1.783677 -1.386353 -1.143867 18 1 0 -0.844258 2.057569 1.299877 19 1 0 -1.200197 0.148923 2.103214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462074 1.466426 0.000000 4 C 2.859285 2.511101 1.473601 0.000000 5 C 2.432543 2.828273 2.515690 1.465881 0.000000 6 C 1.453436 2.439175 2.869129 2.462184 1.349779 7 H 4.042535 2.698364 2.142163 3.475898 4.653153 8 H 1.089928 2.134851 3.462968 3.948014 3.391825 9 H 2.132228 1.089836 2.185581 3.484794 3.918005 10 C 3.686480 2.452081 1.360649 2.482352 3.778808 11 C 4.212772 3.769988 2.474691 1.354970 2.444955 12 H 3.436902 3.918607 3.487616 2.184282 1.090541 13 H 2.182706 3.396333 3.955930 3.462961 2.135876 14 H 4.865980 4.647272 3.469577 2.143490 2.701473 15 S 4.686732 3.789107 2.851223 3.213367 4.294244 16 O 4.919840 4.246855 3.065131 2.739846 3.780685 17 O 4.443339 3.674024 3.277174 3.858089 4.614215 18 H 4.924232 4.223673 2.779791 2.160333 3.457961 19 H 4.605298 3.451591 2.157064 2.789700 4.232535 6 7 8 9 10 6 C 0.000000 7 H 4.873925 0.000000 8 H 2.182003 4.761202 0.000000 9 H 3.440926 2.438557 2.491255 0.000000 10 C 4.226942 1.081891 4.583862 2.651726 0.000000 11 C 3.680303 3.998461 5.300983 4.646613 2.917736 12 H 2.132533 5.600590 4.305344 5.008224 4.652267 13 H 1.088070 5.932366 2.460908 4.306588 5.312900 14 H 4.044439 5.068484 5.927310 5.595347 3.990540 15 S 4.906828 2.884968 5.566960 4.113618 2.430276 16 O 4.722137 3.769993 5.917838 4.859789 2.959776 17 O 4.873303 3.247882 5.119784 3.826276 3.110648 18 H 4.610987 3.723645 6.008073 4.928324 2.694756 19 H 4.932413 1.802580 5.561206 3.712869 1.082794 11 12 13 14 15 11 C 0.000000 12 H 2.642494 0.000000 13 H 4.578096 2.495421 0.000000 14 H 1.082479 2.441311 4.765592 0.000000 15 S 3.216192 4.909289 5.873847 3.934574 0.000000 16 O 2.257505 4.115836 5.633171 2.712304 1.433305 17 O 4.243765 5.328493 5.738048 4.933285 1.420275 18 H 1.083403 3.719724 5.568622 1.804527 3.072147 19 H 2.708617 4.937153 6.014984 3.733180 2.580946 16 17 18 19 16 O 0.000000 17 O 2.604552 0.000000 18 H 2.202732 4.326083 0.000000 19 H 2.803987 3.638826 2.101183 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): 1.6214450 0.7961461 0.6795503 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 339.4967239782 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 -0.000045 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) = -0.675882855552E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-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 -0.000026093 -0.000170689 -0.000232588 2 6 0.000053774 -0.000038154 -0.000055271 3 6 0.000451088 0.000226308 0.000433971 4 6 0.000711522 0.000375788 0.000483017 5 6 0.000546442 0.000091452 0.000148242 6 6 0.000133410 -0.000166759 -0.000200971 7 1 0.000167012 0.000053528 0.000247632 8 1 -0.000020901 -0.000021735 -0.000041092 9 1 -0.000008261 -0.000005452 -0.000018204 10 6 0.001621800 0.000414625 0.002182570 11 6 0.002164119 0.001291686 0.001795756 12 1 0.000060199 0.000002018 0.000005855 13 1 -0.000007481 -0.000034861 -0.000043002 14 1 0.000345381 0.000122636 0.000362825 15 16 -0.002422167 -0.000856313 -0.003293025 16 8 -0.003500401 -0.000481352 -0.001437623 17 8 -0.000458090 -0.000884951 -0.000312909 18 1 0.000110206 0.000068533 -0.000058647 19 1 0.000078443 0.000013692 0.000033463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500401 RMS 0.000959298 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015882467 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.06296 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555377 -1.167892 -0.215708 2 6 0 1.472856 -1.395739 0.557844 3 6 0 0.538000 -0.323160 0.916653 4 6 0 0.819215 1.024905 0.386287 5 6 0 1.993766 1.184863 -0.477676 6 6 0 2.822813 0.156580 -0.753020 7 1 0 -0.816779 -1.604296 1.969665 8 1 0 3.256516 -1.963124 -0.468418 9 1 0 1.254885 -2.387911 0.952699 10 6 0 -0.580792 -0.603179 1.634715 11 6 0 -0.010693 2.071622 0.602159 12 1 0 2.169795 2.182202 -0.882218 13 1 0 3.701727 0.277224 -1.383066 14 1 0 0.106637 3.025628 0.104601 15 16 0 -2.050393 -0.277149 -0.306274 16 8 0 -1.806919 1.123541 -0.464358 17 8 0 -1.785865 -1.390604 -1.145417 18 1 0 -0.840828 2.060765 1.297817 19 1 0 -1.196609 0.152531 2.105362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462850 1.467354 0.000000 4 C 2.860947 2.513204 1.475686 0.000000 5 C 2.433000 2.828984 2.517447 1.466829 0.000000 6 C 1.454116 2.439353 2.870249 2.463009 1.349259 7 H 4.041997 2.697992 2.141394 3.477968 4.654895 8 H 1.089886 2.134615 3.463847 3.949591 3.391820 9 H 2.131878 1.089875 2.185960 3.486824 3.918753 10 C 3.684905 2.450567 1.358573 2.483798 3.779899 11 C 4.212847 3.771667 2.476883 1.353131 2.443407 12 H 3.437447 3.919332 3.489345 2.184606 1.090562 13 H 2.182934 3.396145 3.957062 3.463887 2.135573 14 H 4.866676 4.649781 3.472734 2.142430 2.699762 15 S 4.691987 3.796212 2.863118 3.226397 4.303728 16 O 4.933774 4.260116 3.082009 2.762229 3.801203 17 O 4.445261 3.677008 3.285106 3.868752 4.622176 18 H 4.924347 4.224703 2.780206 2.158619 3.457528 19 H 4.605245 3.452245 2.155963 2.789230 4.232763 6 7 8 9 10 6 C 0.000000 7 H 4.874457 0.000000 8 H 2.182256 4.760749 0.000000 9 H 3.441266 2.437224 2.491294 0.000000 10 C 4.226469 1.081719 4.582309 2.649552 0.000000 11 C 3.678676 4.004026 5.300940 4.648870 2.923311 12 H 2.132198 5.602716 4.305336 5.008983 4.653926 13 H 1.088119 5.932775 2.460478 4.306481 5.312446 14 H 4.042841 5.076156 5.927709 5.598584 3.997755 15 S 4.912824 2.909127 5.570645 4.118882 2.456310 16 O 4.738434 3.787603 5.930083 4.869598 2.981787 17 O 4.877260 3.269331 5.119737 3.826600 3.130715 18 H 4.610219 3.726208 6.008285 4.929689 2.697724 19 H 4.932152 1.802534 5.561534 3.713798 1.082514 11 12 13 14 15 11 C 0.000000 12 H 2.640100 0.000000 13 H 4.576357 2.495317 0.000000 14 H 1.082339 2.437580 4.763565 0.000000 15 S 3.240733 4.918343 5.878239 3.966098 0.000000 16 O 2.294067 4.136378 5.648492 2.757417 1.430455 17 O 4.265239 5.336802 5.740365 4.964596 1.419126 18 H 1.083136 3.719026 5.568031 1.803446 3.082530 19 H 2.710890 4.937395 6.014846 3.735797 2.594140 16 17 18 19 16 O 0.000000 17 O 2.604843 0.000000 18 H 2.217427 4.332947 0.000000 19 H 2.814036 3.646376 2.102395 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): 1.6125170 0.7922168 0.6770008 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 339.0872553598 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 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) = -0.725895824223E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 -0.000044280 -0.000188850 -0.000272785 2 6 0.000066083 -0.000014056 -0.000051206 3 6 0.000495288 0.000264271 0.000468895 4 6 0.000771931 0.000397690 0.000525365 5 6 0.000623461 0.000092975 0.000204211 6 6 0.000154111 -0.000179914 -0.000210542 7 1 0.000170028 0.000064429 0.000249655 8 1 -0.000027102 -0.000025605 -0.000048499 9 1 -0.000010065 -0.000002614 -0.000017904 10 6 0.001639403 0.000510101 0.002146038 11 6 0.002151913 0.001223892 0.001777083 12 1 0.000069439 0.000003336 0.000014934 13 1 -0.000007097 -0.000036738 -0.000045427 14 1 0.000335602 0.000111336 0.000355237 15 16 -0.002518472 -0.000914183 -0.003380104 16 8 -0.003583363 -0.000465131 -0.001380403 17 8 -0.000482177 -0.000938273 -0.000345162 18 1 0.000110672 0.000069289 -0.000034799 19 1 0.000084625 0.000028045 0.000045412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583363 RMS 0.000975572 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= -0.0002774368 Current lowest Hessian eigenvalue = 0.0000113854 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012450155 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.32873 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554892 -1.169278 -0.217389 2 6 0 1.473518 -1.395835 0.557391 3 6 0 0.540704 -0.321663 0.919974 4 6 0 0.823743 1.027972 0.389696 5 6 0 1.998075 1.185361 -0.476385 6 6 0 2.823780 0.155652 -0.754366 7 1 0 -0.805091 -1.599506 1.987064 8 1 0 3.254344 -1.965246 -0.472271 9 1 0 1.254095 -2.388040 0.951449 10 6 0 -0.570093 -0.599787 1.647794 11 6 0 0.003201 2.078541 0.613142 12 1 0 2.175244 2.182593 -0.880731 13 1 0 3.701448 0.274480 -1.386567 14 1 0 0.130597 3.037232 0.127490 15 16 0 -2.056305 -0.279165 -0.314165 16 8 0 -1.823731 1.121059 -0.470563 17 8 0 -1.788146 -1.395039 -1.147109 18 1 0 -0.836403 2.064232 1.296918 19 1 0 -1.192183 0.156699 2.108229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463534 1.468146 0.000000 4 C 2.862400 2.514988 1.477436 0.000000 5 C 2.433402 2.829562 2.518902 1.467625 0.000000 6 C 1.454677 2.439473 2.871182 2.463731 1.348838 7 H 4.041559 2.697686 2.140731 3.479702 4.656372 8 H 1.089846 2.134426 3.464615 3.950970 3.391836 9 H 2.131581 1.089908 2.186282 3.488539 3.919363 10 C 3.683580 2.449289 1.356814 2.484992 3.780790 11 C 4.212984 3.773092 2.478716 1.351633 2.442204 12 H 3.437906 3.919919 3.490782 2.184879 1.090577 13 H 2.183118 3.395968 3.958007 3.464686 2.135326 14 H 4.867327 4.651917 3.475398 2.141572 2.698438 15 S 4.697319 3.803447 2.875649 3.240170 4.313832 16 O 4.947937 4.273558 3.099289 2.785288 3.822351 17 O 4.447171 3.680186 3.293707 3.880041 4.630745 18 H 4.924388 4.225483 2.780469 2.157075 3.457063 19 H 4.605137 3.452741 2.154919 2.788624 4.232743 6 7 8 9 10 6 C 0.000000 7 H 4.874908 0.000000 8 H 2.182469 4.760369 0.000000 9 H 3.441524 2.436089 2.491332 0.000000 10 C 4.226043 1.081558 4.580991 2.647717 0.000000 11 C 3.677397 4.008619 5.300968 4.650756 2.927902 12 H 2.131914 5.604545 4.305330 5.009600 4.655315 13 H 1.088163 5.933137 2.460124 4.306376 5.312039 14 H 4.041585 5.082605 5.928094 5.601315 4.003773 15 S 4.919154 2.933342 5.574124 4.124061 2.482117 16 O 4.755199 3.805133 5.942401 4.879437 3.003390 17 O 4.881471 3.291086 5.119302 3.826908 3.150803 18 H 4.609489 3.728306 6.008406 4.930746 2.700191 19 H 4.931776 1.802437 5.561765 3.714581 1.082251 11 12 13 14 15 11 C 0.000000 12 H 2.638230 0.000000 13 H 4.574987 2.495208 0.000000 14 H 1.082209 2.434646 4.761947 0.000000 15 S 3.265002 4.928211 5.882881 3.997010 0.000000 16 O 2.329993 4.157752 5.664218 2.801568 1.427998 17 O 4.286393 5.345922 5.742846 4.995118 1.418055 18 H 1.082908 3.718358 5.567441 1.802603 3.094392 19 H 2.712509 4.937378 6.014573 3.737719 2.608578 16 17 18 19 16 O 0.000000 17 O 2.605711 0.000000 18 H 2.233469 4.341157 0.000000 19 H 2.824714 3.655173 2.103209 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): 1.6037730 0.7881982 0.6743790 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 338.6760186180 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 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) = -0.775456966772E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 -0.000063276 -0.000198947 -0.000306015 2 6 0.000072378 0.000009450 -0.000043165 3 6 0.000528732 0.000293969 0.000486312 4 6 0.000812931 0.000400463 0.000548269 5 6 0.000679098 0.000094718 0.000254462 6 6 0.000171119 -0.000187100 -0.000209514 7 1 0.000164634 0.000072149 0.000240007 8 1 -0.000032906 -0.000028335 -0.000054535 9 1 -0.000011403 0.000000173 -0.000016750 10 6 0.001585474 0.000583155 0.002026213 11 6 0.002056298 0.001119487 0.001689594 12 1 0.000076928 0.000004749 0.000023947 13 1 -0.000005977 -0.000037205 -0.000045368 14 1 0.000312300 0.000097232 0.000331805 15 16 -0.002518955 -0.000945369 -0.003322969 16 8 -0.003537709 -0.000442409 -0.001275390 17 8 -0.000488078 -0.000943457 -0.000367626 18 1 0.000110044 0.000067625 -0.000013102 19 1 0.000088366 0.000039651 0.000053826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537709 RMS 0.000955511 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010553793 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59449 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554294 -1.170734 -0.219358 2 6 0 1.474191 -1.395783 0.557006 3 6 0 0.543808 -0.319884 0.923431 4 6 0 0.828763 1.031026 0.393335 5 6 0 2.002813 1.185924 -0.474711 6 6 0 2.824908 0.154602 -0.755731 7 1 0 -0.793487 -1.594101 2.004314 8 1 0 3.251690 -1.967656 -0.476719 9 1 0 1.253188 -2.387994 0.950247 10 6 0 -0.559580 -0.595844 1.660498 11 6 0 0.016715 2.085079 0.623869 12 1 0 2.181433 2.183123 -0.878530 13 1 0 3.701274 0.271611 -1.390141 14 1 0 0.153617 3.047984 0.149546 15 16 0 -2.062386 -0.281363 -0.322112 16 8 0 -1.840782 1.118685 -0.476457 17 8 0 -1.790516 -1.399595 -1.148963 18 1 0 -0.831080 2.067890 1.297087 19 1 0 -1.187014 0.161450 2.111691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468822 0.000000 4 C 2.863668 2.516499 1.478905 0.000000 5 C 2.433757 2.830034 2.520110 1.468295 0.000000 6 C 1.455144 2.439551 2.871958 2.464359 1.348495 7 H 4.041236 2.697479 2.140162 3.481126 4.657617 8 H 1.089808 2.134275 3.465285 3.952172 3.391868 9 H 2.131331 1.089937 2.186554 3.489984 3.919864 10 C 3.682467 2.448228 1.355317 2.485941 3.781490 11 C 4.213152 3.774269 2.480203 1.350405 2.441299 12 H 3.438297 3.920398 3.491980 2.185105 1.090587 13 H 2.183267 3.395804 3.958797 3.465374 2.135123 14 H 4.867948 4.653709 3.477597 2.140882 2.697497 15 S 4.702688 3.810795 2.888790 3.254685 4.324587 16 O 4.962281 4.287148 3.116959 2.809038 3.844183 17 O 4.449036 3.683565 3.302978 3.891944 4.639921 18 H 4.924332 4.225994 2.780539 2.155675 3.456599 19 H 4.604985 3.453119 2.153924 2.787878 4.232495 6 7 8 9 10 6 C 0.000000 7 H 4.875304 0.000000 8 H 2.182652 4.760097 0.000000 9 H 3.441723 2.435201 2.491370 0.000000 10 C 4.225647 1.081406 4.579885 2.646202 0.000000 11 C 3.676409 4.012283 5.301039 4.652286 2.931563 12 H 2.131674 5.606100 4.305330 5.010107 4.656444 13 H 1.088202 5.933471 2.459834 4.306279 5.311662 14 H 4.040666 5.087841 5.928483 5.603573 4.008629 15 S 4.925823 2.957304 5.577355 4.129143 2.507602 16 O 4.772433 3.822337 5.954727 4.889267 3.024511 17 O 4.885929 3.312863 5.118442 3.827238 3.170850 18 H 4.608794 3.729847 6.008413 4.931468 2.702084 19 H 4.931295 1.802319 5.561929 3.715266 1.082009 11 12 13 14 15 11 C 0.000000 12 H 2.636820 0.000000 13 H 4.573934 2.495103 0.000000 14 H 1.082086 2.432481 4.760751 0.000000 15 S 3.289010 4.938956 5.887804 4.027118 0.000000 16 O 2.365361 4.180061 5.680381 2.844592 1.425855 17 O 4.307200 5.355874 5.745507 5.024613 1.417053 18 H 1.082716 3.717771 5.566870 1.801961 3.107557 19 H 2.713471 4.937106 6.014176 3.738901 2.624072 16 17 18 19 16 O 0.000000 17 O 2.607014 0.000000 18 H 2.250766 4.350532 0.000000 19 H 2.835881 3.665097 2.103516 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): 1.5952510 0.7840992 0.6716866 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 338.2643697542 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 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) = -0.823098188295E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.000082079 -0.000203034 -0.000330895 2 6 0.000074310 0.000029730 -0.000033955 3 6 0.000550174 0.000314436 0.000490962 4 6 0.000835622 0.000392016 0.000555773 5 6 0.000716927 0.000096296 0.000296164 6 6 0.000184389 -0.000188274 -0.000200111 7 1 0.000153469 0.000076534 0.000222608 8 1 -0.000038052 -0.000029922 -0.000059081 9 1 -0.000012340 0.000002647 -0.000015179 10 6 0.001488407 0.000631605 0.001859365 11 6 0.001916517 0.001002186 0.001560667 12 1 0.000082709 0.000006030 0.000032171 13 1 -0.000004333 -0.000036624 -0.000043406 14 1 0.000282202 0.000083228 0.000299149 15 16 -0.002455018 -0.000955951 -0.003165055 16 8 -0.003409970 -0.000421717 -0.001148924 17 8 -0.000480331 -0.000912009 -0.000383872 18 1 0.000107839 0.000064373 0.000004766 19 1 0.000089557 0.000048448 0.000058852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409970 RMS 0.000912579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009172629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.86026 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553560 -1.172266 -0.221615 2 6 0 1.474870 -1.395596 0.556684 3 6 0 0.547297 -0.317834 0.927044 4 6 0 0.834273 1.034098 0.397203 5 6 0 2.008009 1.186563 -0.472649 6 6 0 2.826206 0.153446 -0.757093 7 1 0 -0.782138 -1.588144 2.021179 8 1 0 3.248526 -1.970351 -0.481783 9 1 0 1.252164 -2.387782 0.949096 10 6 0 -0.549273 -0.591389 1.672778 11 6 0 0.029895 2.091276 0.634288 12 1 0 2.188415 2.183806 -0.875577 13 1 0 3.701245 0.268624 -1.393727 14 1 0 0.175604 3.057904 0.170546 15 16 0 -2.068629 -0.283745 -0.330052 16 8 0 -1.858082 1.116344 -0.482051 17 8 0 -1.792968 -1.404204 -1.151005 18 1 0 -0.824956 2.071695 1.298197 19 1 0 -1.181191 0.166778 2.115643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864773 2.517779 1.480137 0.000000 5 C 2.434074 2.830425 2.521117 1.468858 0.000000 6 C 1.455536 2.439601 2.872603 2.464903 1.348216 7 H 4.041035 2.697388 2.139676 3.482274 4.658658 8 H 1.089772 2.134154 3.465868 3.953219 3.391912 9 H 2.131120 1.089962 2.186780 3.491200 3.920280 10 C 3.681537 2.447360 1.354037 2.486664 3.782018 11 C 4.213331 3.775216 2.481375 1.349392 2.440645 12 H 3.438636 3.920796 3.492981 2.185292 1.090592 13 H 2.183390 3.395656 3.959457 3.465965 2.134958 14 H 4.868553 4.655197 3.479376 2.140330 2.696911 15 S 4.708064 3.818233 2.902503 3.269931 4.336025 16 O 4.976760 4.300858 3.135006 2.833483 3.866740 17 O 4.450827 3.687145 3.312903 3.904441 4.649694 18 H 4.924173 4.226245 2.780410 2.154400 3.456160 19 H 4.604800 3.453408 2.152972 2.787001 4.232046 6 7 8 9 10 6 C 0.000000 7 H 4.875662 0.000000 8 H 2.182810 4.759953 0.000000 9 H 3.441878 2.434578 2.491410 0.000000 10 C 4.225271 1.081263 4.578968 2.644980 0.000000 11 C 3.675661 4.015096 5.301133 4.653494 2.934381 12 H 2.131474 5.607405 4.305337 5.010530 4.657334 13 H 1.088238 5.933792 2.459594 4.306194 5.311307 14 H 4.040060 5.091942 5.928890 5.605410 4.012417 15 S 4.932841 2.980739 5.580305 4.134109 2.532670 16 O 4.790133 3.839019 5.967003 4.899051 3.045098 17 O 4.890624 3.334421 5.117132 3.827620 3.190799 18 H 4.608132 3.730811 6.008303 4.931858 2.703391 19 H 4.930723 1.802198 5.562044 3.715889 1.081789 11 12 13 14 15 11 C 0.000000 12 H 2.635804 0.000000 13 H 4.573152 2.495007 0.000000 14 H 1.081969 2.431014 4.759956 0.000000 15 S 3.312775 4.950640 5.893044 4.056328 0.000000 16 O 2.400242 4.203389 5.697008 2.886420 1.423967 17 O 4.327641 5.366664 5.748360 5.052938 1.416115 18 H 1.082557 3.717293 5.566329 1.801479 3.121860 19 H 2.713823 4.936603 6.013671 3.739373 2.640443 16 17 18 19 16 O 0.000000 17 O 2.608620 0.000000 18 H 2.269214 4.360907 0.000000 19 H 2.847432 3.676036 2.103289 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): 1.5869797 0.7799289 0.6689243 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 337.8533149317 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 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) = -0.867966229021E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099251 -0.000202326 -0.000346736 2 6 0.000072804 0.000045861 -0.000025640 3 6 0.000559460 0.000326014 0.000485123 4 6 0.000841730 0.000377071 0.000550856 5 6 0.000739652 0.000097159 0.000328389 6 6 0.000194263 -0.000184298 -0.000184268 7 1 0.000138900 0.000077805 0.000200781 8 1 -0.000042335 -0.000030419 -0.000062027 9 1 -0.000013002 0.000004701 -0.000013554 10 6 0.001368061 0.000656255 0.001670867 11 6 0.001757934 0.000886702 0.001409810 12 1 0.000086833 0.000006981 0.000039178 13 1 -0.000002357 -0.000035295 -0.000040087 14 1 0.000250155 0.000070774 0.000262460 15 16 -0.002350170 -0.000951458 -0.002940726 16 8 -0.003232695 -0.000405713 -0.001017476 17 8 -0.000462573 -0.000854722 -0.000396119 18 1 0.000104103 0.000060392 0.000018123 19 1 0.000088486 0.000054517 0.000061046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232695 RMS 0.000856292 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008102022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.12603 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552676 -1.173874 -0.224153 2 6 0 1.475546 -1.395285 0.556415 3 6 0 0.551148 -0.315526 0.930814 4 6 0 0.840261 1.037208 0.401291 5 6 0 2.013685 1.187282 -0.470199 6 6 0 2.827689 0.152199 -0.758425 7 1 0 -0.771183 -1.581715 2.037459 8 1 0 3.244841 -1.973318 -0.487457 9 1 0 1.251012 -2.387415 0.947986 10 6 0 -0.539194 -0.586474 1.684593 11 6 0 0.042787 2.097186 0.644342 12 1 0 2.196230 2.184652 -0.871854 13 1 0 3.701405 0.265528 -1.397259 14 1 0 0.196550 3.067054 0.190327 15 16 0 -2.075030 -0.286318 -0.337916 16 8 0 -1.875634 1.113972 -0.487358 17 8 0 -1.795489 -1.408801 -1.153263 18 1 0 -0.818127 2.075638 1.300094 19 1 0 -1.174801 0.172651 2.119998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865734 2.518864 1.481172 0.000000 5 C 2.434360 2.830757 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873140 2.465371 1.347989 7 H 4.040948 2.697413 2.139265 3.483181 4.659526 8 H 1.089740 2.134056 3.466374 3.954130 3.391966 9 H 2.130943 1.089984 2.186968 3.492225 3.920635 10 C 3.680762 2.446659 1.352938 2.487187 3.782397 11 C 4.213509 3.775961 2.482273 1.348551 2.440198 12 H 3.438933 3.921133 3.493823 2.185447 1.090594 13 H 2.183491 3.395525 3.960008 3.466471 2.134823 14 H 4.869147 4.656428 3.480792 2.139893 2.696630 15 S 4.713424 3.825732 2.916735 3.285890 4.348171 16 O 4.991337 4.314654 3.153403 2.858614 3.890048 17 O 4.452525 3.690915 3.323453 3.917497 4.660046 18 H 4.923918 4.226263 2.780099 2.153238 3.455759 19 H 4.604591 3.453629 2.152063 2.786016 4.231434 6 7 8 9 10 6 C 0.000000 7 H 4.875992 0.000000 8 H 2.182948 4.759937 0.000000 9 H 3.442003 2.434210 2.491451 0.000000 10 C 4.224911 1.081128 4.578216 2.644016 0.000000 11 C 3.675107 4.017167 5.301238 4.654423 2.936469 12 H 2.131307 5.608490 4.305352 5.010893 4.658015 13 H 1.088270 5.934108 2.459395 4.306124 5.310970 14 H 4.039728 5.095042 5.929318 5.606886 4.015272 15 S 4.940221 3.003411 5.582953 4.138927 2.557231 16 O 4.808298 3.855028 5.979183 4.908752 3.065120 17 O 4.895549 3.355564 5.115360 3.828068 3.210596 18 H 4.607504 3.731238 6.008085 4.931953 2.704160 19 H 4.930077 1.802088 5.562125 3.716466 1.081593 11 12 13 14 15 11 C 0.000000 12 H 2.635113 0.000000 13 H 4.572591 2.494922 0.000000 14 H 1.081858 2.430140 4.759515 0.000000 15 S 3.336326 4.963310 5.898639 4.084633 0.000000 16 O 2.434706 4.227797 5.714118 2.927069 1.422289 17 O 4.347711 5.378282 5.751414 5.080033 1.415239 18 H 1.082427 3.716933 5.565822 1.801127 3.137151 19 H 2.713653 4.935906 6.013077 3.739224 2.657519 16 17 18 19 16 O 0.000000 17 O 2.610410 0.000000 18 H 2.288691 4.372129 0.000000 19 H 2.859293 3.687883 2.102574 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): 1.5789816 0.7756970 0.6660922 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 337.4436272747 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 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) = -0.909629607327E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.75D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113439 -0.000197706 -0.000353390 2 6 0.000068373 0.000057850 -0.000019736 3 6 0.000557077 0.000329673 0.000470080 4 6 0.000833362 0.000358534 0.000535789 5 6 0.000749567 0.000096809 0.000351158 6 6 0.000201362 -0.000176316 -0.000163628 7 1 0.000122858 0.000076475 0.000177138 8 1 -0.000045604 -0.000029925 -0.000063313 9 1 -0.000013520 0.000006314 -0.000012158 10 6 0.001238155 0.000660043 0.001477901 11 6 0.001596518 0.000781157 0.001251001 12 1 0.000089381 0.000007470 0.000044746 13 1 -0.000000200 -0.000033458 -0.000035871 14 1 0.000219280 0.000060358 0.000225515 15 16 -0.002221469 -0.000936226 -0.002677231 16 8 -0.003028688 -0.000394235 -0.000890568 17 8 -0.000437821 -0.000781225 -0.000405494 18 1 0.000099182 0.000056341 0.000026999 19 1 0.000085625 0.000058067 0.000061062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028688 RMS 0.000793339 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007249393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.39180 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551637 -1.175552 -0.226952 2 6 0 1.476204 -1.394861 0.556178 3 6 0 0.555328 -0.312977 0.934724 4 6 0 0.846704 1.040375 0.405579 5 6 0 2.019854 1.188085 -0.467363 6 6 0 2.829372 0.150878 -0.759694 7 1 0 -0.760721 -1.574900 2.052998 8 1 0 3.240642 -1.976538 -0.493711 9 1 0 1.249713 -2.386906 0.946889 10 6 0 -0.529364 -0.581157 1.695908 11 6 0 0.055438 2.102868 0.653981 12 1 0 2.204902 2.185657 -0.867360 13 1 0 3.701795 0.262338 -1.400669 14 1 0 0.216520 3.075520 0.208797 15 16 0 -2.081585 -0.289092 -0.345637 16 8 0 -1.893439 1.111518 -0.492392 17 8 0 -1.798068 -1.413327 -1.155767 18 1 0 -0.810688 2.079739 1.302604 19 1 0 -1.167923 0.179017 2.124682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866570 2.519786 1.482044 0.000000 5 C 2.434619 2.831042 2.522671 1.469737 0.000000 6 C 1.456148 2.439650 2.873585 2.465773 1.347803 7 H 4.040962 2.697539 2.138919 3.483887 4.660247 8 H 1.089710 2.133977 3.466811 3.954924 3.392028 9 H 2.130795 1.090003 2.187122 3.493091 3.920941 10 C 3.680118 2.446099 1.351990 2.487545 3.782654 11 C 4.213679 3.776539 2.482944 1.347849 2.439912 12 H 3.439197 3.921425 3.494535 2.185577 1.090593 13 H 2.183576 3.395412 3.960468 3.466904 2.134712 14 H 4.869729 4.657444 3.481906 2.139549 2.696594 15 S 4.718754 3.833256 2.931416 3.302527 4.361040 16 O 5.005981 4.328502 3.172113 2.884406 3.914122 17 O 4.454118 3.694855 3.334576 3.931065 4.670950 18 H 4.923585 4.226094 2.779644 2.152180 3.455401 19 H 4.604364 3.453796 2.151197 2.784955 4.230701 6 7 8 9 10 6 C 0.000000 7 H 4.876301 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442106 2.434066 2.491491 0.000000 10 C 4.224567 1.081002 4.577605 2.643270 0.000000 11 C 3.674704 4.018625 5.301347 4.655122 2.937958 12 H 2.131169 5.609385 4.305374 5.011209 4.658521 13 H 1.088300 5.934418 2.459227 4.306069 5.310648 14 H 4.039616 5.097302 5.929766 5.608062 4.017353 15 S 4.947981 3.025134 5.585293 4.143549 2.581201 16 O 4.826927 3.870259 5.991234 4.918324 3.084559 17 O 4.900695 3.376147 5.113133 3.828576 3.230196 18 H 4.606909 3.731217 6.007779 4.931805 2.704478 19 H 4.929379 1.801993 5.562180 3.717005 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.634678 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.081752 2.429739 4.759361 0.000000 15 S 3.359699 4.977002 5.904630 4.112091 0.000000 16 O 2.468819 4.253325 5.731730 2.966630 1.420790 17 O 4.367414 5.390699 5.754679 5.105912 1.414424 18 H 1.082321 3.716684 5.565352 1.800874 3.153290 19 H 2.713075 4.935065 6.012421 3.738586 2.675142 16 17 18 19 16 O 0.000000 17 O 2.612280 0.000000 18 H 2.309071 4.384064 0.000000 19 H 2.871412 3.700539 2.101469 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): 1.5712753 0.7714131 0.6631903 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 337.0359283760 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 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) = -0.947940165054E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123616 -0.000189864 -0.000351253 2 6 0.000061290 0.000066123 -0.000017195 3 6 0.000544097 0.000326712 0.000446879 4 6 0.000812891 0.000338201 0.000512494 5 6 0.000748706 0.000094945 0.000364940 6 6 0.000206458 -0.000165491 -0.000139569 7 1 0.000106762 0.000073208 0.000153575 8 1 -0.000047772 -0.000028583 -0.000062972 9 1 -0.000014043 0.000007516 -0.000011189 10 6 0.001107926 0.000647139 0.001291519 11 6 0.001441815 0.000688984 0.001094115 12 1 0.000090466 0.000007430 0.000048809 13 1 0.000002050 -0.000031305 -0.000031111 14 1 0.000191293 0.000051904 0.000190794 15 16 -0.002080815 -0.000913444 -0.002396103 16 8 -0.002813835 -0.000386079 -0.000772980 17 8 -0.000408678 -0.000699464 -0.000412198 18 1 0.000093504 0.000052606 0.000031934 19 1 0.000081499 0.000059462 0.000059507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813835 RMS 0.000728358 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006578262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.65757 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550450 -1.177292 -0.229979 2 6 0 1.476822 -1.394334 0.555945 3 6 0 0.559790 -0.310202 0.938738 4 6 0 0.853574 1.043609 0.410036 5 6 0 2.026522 1.188967 -0.464149 6 6 0 2.831275 0.149498 -0.760862 7 1 0 -0.750819 -1.567785 2.067684 8 1 0 3.235959 -1.979983 -0.500482 9 1 0 1.248234 -2.386269 0.945759 10 6 0 -0.519800 -0.575499 1.706699 11 6 0 0.067898 2.108385 0.663162 12 1 0 2.214439 2.186813 -0.862113 13 1 0 3.702465 0.259065 -1.403885 14 1 0 0.235627 3.083403 0.225919 15 16 0 -2.088288 -0.292074 -0.353148 16 8 0 -1.911492 1.108939 -0.497162 17 8 0 -1.800690 -1.417727 -1.158541 18 1 0 -0.802722 2.084034 1.305551 19 1 0 -1.160632 0.185817 2.129635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465861 1.470653 0.000000 4 C 2.867299 2.520574 1.482780 0.000000 5 C 2.434854 2.831291 2.523272 1.470080 0.000000 6 C 1.456389 2.439660 2.873953 2.466118 1.347650 7 H 4.041054 2.697744 2.138628 3.484430 4.660846 8 H 1.089682 2.133913 3.467189 3.955617 3.392094 9 H 2.130669 1.090019 2.187249 3.493826 3.921210 10 C 3.679581 2.445654 1.351171 2.487771 3.782814 11 C 4.213839 3.776984 2.483438 1.347260 2.439747 12 H 3.439433 3.921681 3.495141 2.185688 1.090589 13 H 2.183647 3.395314 3.960852 3.467275 2.134620 14 H 4.870294 4.658284 3.482779 2.139280 2.696737 15 S 4.724052 3.840759 2.946458 3.319796 4.374639 16 O 5.020673 4.342359 3.191082 2.910819 3.938966 17 O 4.455609 3.698931 3.346201 3.945089 4.682370 18 H 4.923196 4.225787 2.779093 2.151220 3.455084 19 H 4.604126 3.453917 2.150378 2.783856 4.229891 6 7 8 9 10 6 C 0.000000 7 H 4.876590 0.000000 8 H 2.183176 4.760229 0.000000 9 H 3.442192 2.434101 2.491531 0.000000 10 C 4.224238 1.080884 4.577111 2.642700 0.000000 11 C 3.674416 4.019603 5.301455 4.655639 2.938979 12 H 2.131054 5.610122 4.305400 5.011490 4.658887 13 H 1.088327 5.934721 2.459086 4.306027 5.310344 14 H 4.039669 5.098894 5.930221 5.608998 4.018824 15 S 4.956139 3.045765 5.587338 4.147914 2.604506 16 O 4.846019 3.884642 6.003141 4.927714 3.103408 17 O 4.906062 3.396068 5.110480 3.829111 3.249558 18 H 4.606347 3.730861 6.007406 4.931479 2.704456 19 H 4.928652 1.801916 5.562213 3.717503 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.634435 0.000000 13 H 4.571952 2.494785 0.000000 14 H 1.081653 2.429688 4.759423 0.000000 15 S 3.382932 4.991731 5.911059 4.138809 0.000000 16 O 2.502645 4.279989 5.749865 3.005242 1.419448 17 O 4.386764 5.403873 5.758172 5.130642 1.413671 18 H 1.082237 3.716529 5.564914 1.800698 3.170151 19 H 2.712213 4.934130 6.011726 3.737603 2.693165 16 17 18 19 16 O 0.000000 17 O 2.614142 0.000000 18 H 2.330227 4.396592 0.000000 19 H 2.883749 3.713910 2.100105 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): 1.5638778 0.7670875 0.6602188 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 336.6307617913 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 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) = -0.982933653364E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 -0.000129230 -0.000179443 -0.000341248 2 6 0.000051771 0.000071223 -0.000018411 3 6 0.000522117 0.000318502 0.000416764 4 6 0.000782844 0.000317146 0.000482700 5 6 0.000738899 0.000091529 0.000370477 6 6 0.000210347 -0.000152902 -0.000113228 7 1 0.000091545 0.000068695 0.000131343 8 1 -0.000048811 -0.000026569 -0.000061139 9 1 -0.000014663 0.000008363 -0.000010764 10 6 0.000983310 0.000622172 0.001118234 11 6 0.001298889 0.000610604 0.000945840 12 1 0.000090234 0.000006868 0.000051404 13 1 0.000004354 -0.000028988 -0.000026060 14 1 0.000166899 0.000045093 0.000159690 15 16 -0.001936248 -0.000885243 -0.002113815 16 8 -0.002598982 -0.000379777 -0.000666458 17 8 -0.000377316 -0.000615759 -0.000415976 18 1 0.000087478 0.000049327 0.000033756 19 1 0.000076564 0.000059159 0.000056892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598982 RMS 0.000664467 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006078157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.92334 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549130 -1.179080 -0.233192 2 6 0 1.477372 -1.393715 0.555677 3 6 0 0.564484 -0.307222 0.942805 4 6 0 0.860832 1.046915 0.414619 5 6 0 2.033686 1.189923 -0.460577 6 6 0 2.833423 0.148072 -0.761888 7 1 0 -0.741512 -1.560443 2.081447 8 1 0 3.230840 -1.983619 -0.507678 9 1 0 1.246530 -2.385522 0.944529 10 6 0 -0.510515 -0.569557 1.716951 11 6 0 0.080216 2.113797 0.671852 12 1 0 2.224831 2.188100 -0.856152 13 1 0 3.703467 0.255727 -1.406826 14 1 0 0.254014 3.090806 0.241712 15 16 0 -2.095131 -0.295271 -0.360390 16 8 0 -1.929788 1.106200 -0.501675 17 8 0 -1.803342 -1.421959 -1.161604 18 1 0 -0.794303 2.088563 1.308775 19 1 0 -1.152996 0.192989 2.134803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466157 1.470952 0.000000 4 C 2.867937 2.521248 1.483405 0.000000 5 C 2.435069 2.831509 2.523782 1.470376 0.000000 6 C 1.456597 2.439665 2.874258 2.466415 1.347524 7 H 4.041203 2.698002 2.138386 3.484844 4.661343 8 H 1.089657 2.133860 3.467515 3.956223 3.392162 9 H 2.130562 1.090034 2.187355 3.494451 3.921446 10 C 3.679131 2.445299 1.350460 2.487899 3.782903 11 C 4.213986 3.777324 2.483800 1.346762 2.439668 12 H 3.439644 3.921907 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.870834 4.658982 3.483464 2.139069 2.696998 15 S 4.729319 3.848186 2.961758 3.337637 4.388960 16 O 5.035404 4.356180 3.210245 2.937800 3.964571 17 O 4.457012 3.703098 3.358240 3.959500 4.694267 18 H 4.922774 4.225390 2.778492 2.150353 3.454805 19 H 4.603880 3.453998 2.149606 2.782755 4.229044 6 7 8 9 10 6 C 0.000000 7 H 4.876858 0.000000 8 H 2.183271 4.760486 0.000000 9 H 3.442265 2.434266 2.491569 0.000000 10 C 4.223927 1.080774 4.576710 2.642266 0.000000 11 C 3.674212 4.020228 5.301560 4.656018 2.939657 12 H 2.130958 5.610727 4.305430 5.011740 4.659146 13 H 1.088352 5.935012 2.458966 4.305996 5.310058 14 H 4.039833 5.099982 5.930672 5.609742 4.019837 15 S 4.964716 3.065210 5.589112 4.151947 2.627087 16 O 4.865583 3.898141 6.014906 4.936863 3.121665 17 O 4.911656 3.415266 5.107452 3.829617 3.268649 18 H 4.605817 3.730289 6.006991 4.931035 2.704209 19 H 4.927918 1.801858 5.562225 3.717956 1.081138 11 12 13 14 15 11 C 0.000000 12 H 2.634329 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.081561 2.429878 4.759630 0.000000 15 S 3.406064 5.007493 5.917970 4.164917 0.000000 16 O 2.536244 4.307786 5.768550 3.043071 1.418245 17 O 4.405783 5.417748 5.761919 5.154324 1.412979 18 H 1.082170 3.716448 5.564505 1.800578 3.187621 19 H 2.711188 4.933152 6.011015 3.736417 2.711458 16 17 18 19 16 O 0.000000 17 O 2.615928 0.000000 18 H 2.352040 4.409614 0.000000 19 H 2.896268 3.727909 2.098614 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): 1.5568053 0.7627300 0.6571783 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 336.2286401119 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 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) = -0.101475895690E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000130183 -0.000167086 -0.000324706 2 6 0.000040119 0.000073703 -0.000023237 3 6 0.000493095 0.000306353 0.000381295 4 6 0.000745715 0.000296072 0.000448099 5 6 0.000721818 0.000086724 0.000368700 6 6 0.000213700 -0.000139459 -0.000085587 7 1 0.000077733 0.000063557 0.000111151 8 1 -0.000048770 -0.000024085 -0.000058064 9 1 -0.000015440 0.000008923 -0.000010918 10 6 0.000867746 0.000589553 0.000961312 11 6 0.001169831 0.000544650 0.000810287 12 1 0.000088849 0.000005851 0.000052637 13 1 0.000006692 -0.000026628 -0.000020907 14 1 0.000146128 0.000039557 0.000132780 15 16 -0.001792954 -0.000853038 -0.001842455 16 8 -0.002391229 -0.000374089 -0.000570984 17 8 -0.000345521 -0.000534664 -0.000416355 18 1 0.000081423 0.000046484 0.000033347 19 1 0.000071250 0.000057622 0.000053604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391229 RMS 0.000603651 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005747660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18911 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547704 -1.180902 -0.236540 2 6 0 1.477821 -1.393014 0.555328 3 6 0 0.569349 -0.304056 0.946865 4 6 0 0.868437 1.050295 0.419279 5 6 0 2.041333 1.190943 -0.456671 6 6 0 2.835847 0.146616 -0.762724 7 1 0 -0.732813 -1.552936 2.094254 8 1 0 3.225351 -1.987407 -0.515190 9 1 0 1.244545 -2.384681 0.943118 10 6 0 -0.501518 -0.563378 1.726653 11 6 0 0.092437 2.119153 0.680036 12 1 0 2.236051 2.189492 -0.849537 13 1 0 3.704864 0.252340 -1.409403 14 1 0 0.271829 3.097827 0.256236 15 16 0 -2.102107 -0.298685 -0.367314 16 8 0 -1.948320 1.103278 -0.505925 17 8 0 -1.806012 -1.425987 -1.164966 18 1 0 -0.785492 2.093361 1.312137 19 1 0 -1.145072 0.200482 2.140139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466413 1.471208 0.000000 4 C 2.868497 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874511 2.466672 1.347419 7 H 4.041386 2.698290 2.138184 3.485162 4.661757 8 H 1.089634 2.133817 3.467798 3.956755 3.392231 9 H 2.130470 1.090047 2.187443 3.494986 3.921654 10 C 3.678751 2.445011 1.349842 2.487959 3.782940 11 C 4.214120 3.777587 2.484066 1.346339 2.439647 12 H 3.439832 3.922105 3.496103 2.185871 1.090578 13 H 2.183760 3.395155 3.961442 3.467871 2.134480 14 H 4.871340 4.659563 3.484005 2.138904 2.697330 15 S 4.734569 3.855478 2.977209 3.355981 4.403984 16 O 5.050176 4.369917 3.229527 2.965288 3.990921 17 O 4.458350 3.707298 3.370593 3.974228 4.706599 18 H 4.922335 4.224944 2.777881 2.149572 3.454559 19 H 4.603631 3.454045 2.148884 2.781683 4.228193 6 7 8 9 10 6 C 0.000000 7 H 4.877103 0.000000 8 H 2.183356 4.760780 0.000000 9 H 3.442326 2.434513 2.491603 0.000000 10 C 4.223635 1.080673 4.576382 2.641932 0.000000 11 C 3.674066 4.020608 5.301656 4.656296 2.940095 12 H 2.130876 5.611223 4.305460 5.011962 4.659327 13 H 1.088376 5.935285 2.458865 4.305974 5.309791 14 H 4.040063 5.100707 5.931104 5.610337 4.020523 15 S 4.973734 3.083411 5.590658 4.155561 2.648895 16 O 4.885632 3.910737 6.026549 4.945703 3.139328 17 O 4.917493 3.433713 5.104118 3.830014 3.287439 18 H 4.605318 3.729606 6.006550 4.930526 2.703835 19 H 4.927193 1.801815 5.562215 3.718360 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634316 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.081476 2.430221 4.759924 0.000000 15 S 3.429126 5.024259 5.925410 4.190546 0.000000 16 O 2.569669 4.336691 5.787820 3.080288 1.417168 17 O 4.424496 5.432261 5.765959 5.177077 1.412349 18 H 1.082116 3.716422 5.564119 1.800501 3.205606 19 H 2.710098 4.932172 6.010309 3.735145 2.729909 16 17 18 19 16 O 0.000000 17 O 2.617588 0.000000 18 H 2.374402 4.423043 0.000000 19 H 2.908935 3.742453 2.097111 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): 1.5500740 0.7583504 0.6540700 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 335.8300781992 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 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) = -0.104362851139E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126847 -0.000153443 -0.000303256 2 6 0.000026864 0.000074073 -0.000031070 3 6 0.000459093 0.000291476 0.000342254 4 6 0.000703851 0.000275413 0.000410334 5 6 0.000698995 0.000080867 0.000360775 6 6 0.000216938 -0.000125919 -0.000057570 7 1 0.000065533 0.000058283 0.000093295 8 1 -0.000047745 -0.000021327 -0.000054048 9 1 -0.000016374 0.000009267 -0.000011599 10 6 0.000762927 0.000552971 0.000821795 11 6 0.001054820 0.000489034 0.000689473 12 1 0.000086497 0.000004485 0.000052696 13 1 0.000009058 -0.000024315 -0.000015787 14 1 0.000128651 0.000034967 0.000110078 15 16 -0.001654173 -0.000817748 -0.001590175 16 8 -0.002194875 -0.000368087 -0.000485688 17 8 -0.000314638 -0.000459228 -0.000412932 18 1 0.000075544 0.000043962 0.000031498 19 1 0.000065880 0.000055267 0.000049927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194875 RMS 0.000547053 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005578404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.45488 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546202 -1.182740 -0.239967 2 6 0 1.478136 -1.392243 0.554849 3 6 0 0.574327 -0.300725 0.950849 4 6 0 0.876343 1.053745 0.423962 5 6 0 2.049446 1.192014 -0.452466 6 6 0 2.838578 0.145142 -0.763322 7 1 0 -0.724721 -1.545308 2.106097 8 1 0 3.219572 -1.991307 -0.522899 9 1 0 1.242216 -2.383768 0.941436 10 6 0 -0.492814 -0.557000 1.735800 11 6 0 0.104599 2.124495 0.687708 12 1 0 2.248056 2.190961 -0.842342 13 1 0 3.706720 0.248922 -1.411526 14 1 0 0.289211 3.104548 0.269574 15 16 0 -2.109202 -0.302316 -0.373883 16 8 0 -1.967082 1.100158 -0.509903 17 8 0 -1.808693 -1.429792 -1.168625 18 1 0 -0.776338 2.098451 1.315525 19 1 0 -1.136909 0.208253 2.145600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522329 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.041585 2.698588 2.138015 3.485407 4.662100 8 H 1.089613 2.133780 3.468042 3.957222 3.392298 9 H 2.130390 1.090059 2.187518 3.495446 3.921836 10 C 3.678428 2.444774 1.349302 2.487973 3.782942 11 C 4.214239 3.777791 2.484267 1.345978 2.439662 12 H 3.440001 3.922279 3.496484 2.185951 1.090571 13 H 2.183806 3.395091 3.961668 3.468110 2.134426 14 H 4.871804 4.660048 3.484438 2.138773 2.697695 15 S 4.739817 3.862574 2.992699 3.374750 4.419678 16 O 5.064999 4.383524 3.248851 2.993213 4.017989 17 O 4.459658 3.711470 3.383156 3.989198 4.719320 18 H 4.921894 4.224479 2.777288 2.148871 3.454342 19 H 4.603379 3.454060 2.148212 2.780661 4.227362 6 7 8 9 10 6 C 0.000000 7 H 4.877323 0.000000 8 H 2.183432 4.761090 0.000000 9 H 3.442377 2.434809 2.491633 0.000000 10 C 4.223362 1.080580 4.576108 2.641672 0.000000 11 C 3.673958 4.020827 5.301741 4.656500 2.940377 12 H 2.130806 5.611630 4.305491 5.012158 4.659450 13 H 1.088398 5.935537 2.458780 4.305957 5.309544 14 H 4.040325 5.101179 5.931506 5.610814 4.020984 15 S 4.983213 3.100341 5.592023 4.158667 2.669894 16 O 4.906184 3.922423 6.038104 4.954162 3.156393 17 O 4.923598 3.451397 5.100559 3.830205 3.305901 18 H 4.604849 3.728893 6.006098 4.929989 2.703411 19 H 4.926490 1.801787 5.562182 3.718712 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634365 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.081397 2.430652 4.760259 0.000000 15 S 3.452145 5.041981 5.933423 4.215820 0.000000 16 O 2.602960 4.366664 5.807715 3.117054 1.416203 17 O 4.442928 5.447341 5.770343 5.199024 1.411780 18 H 1.082073 3.716437 5.563755 1.800455 3.224020 19 H 2.709017 4.931218 6.009620 3.733873 2.748423 16 17 18 19 16 O 0.000000 17 O 2.619092 0.000000 18 H 2.397217 4.436806 0.000000 19 H 2.921708 3.757468 2.095682 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): 1.5437006 0.7539579 0.6508957 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 335.4356070900 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 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) = -0.106978439099E-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-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 -0.000119865 -0.000139123 -0.000278595 2 6 0.000012641 0.000072840 -0.000041013 3 6 0.000422191 0.000274852 0.000301488 4 6 0.000659307 0.000255451 0.000371036 5 6 0.000671856 0.000074360 0.000348030 6 6 0.000220223 -0.000112892 -0.000030043 7 1 0.000054968 0.000053203 0.000077814 8 1 -0.000045898 -0.000018482 -0.000049443 9 1 -0.000017413 0.000009483 -0.000012701 10 6 0.000669283 0.000515150 0.000699306 11 6 0.000952917 0.000441644 0.000583784 12 1 0.000083373 0.000002905 0.000051786 13 1 0.000011398 -0.000022121 -0.000010838 14 1 0.000113977 0.000031066 0.000091258 15 16 -0.001521850 -0.000780075 -0.001361778 16 8 -0.002012138 -0.000361251 -0.000409457 17 8 -0.000285615 -0.000391076 -0.000405526 18 1 0.000069969 0.000041643 0.000028833 19 1 0.000060675 0.000052424 0.000046058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012138 RMS 0.000495206 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005560065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.72065 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544662 -1.184579 -0.243420 2 6 0 1.478283 -1.391411 0.554189 3 6 0 0.579360 -0.297250 0.954691 4 6 0 0.884505 1.057259 0.428610 5 6 0 2.058002 1.193124 -0.447998 6 6 0 2.841650 0.143664 -0.763634 7 1 0 -0.717225 -1.537587 2.116991 8 1 0 3.213585 -1.995279 -0.530685 9 1 0 1.239483 -2.382800 0.939388 10 6 0 -0.484408 -0.550453 1.744392 11 6 0 0.116732 2.129852 0.694873 12 1 0 2.260793 2.192477 -0.834646 13 1 0 3.709102 0.245489 -1.413105 14 1 0 0.306281 3.111040 0.281828 15 16 0 -2.116402 -0.306157 -0.380074 16 8 0 -1.986065 1.096832 -0.513590 17 8 0 -1.811378 -1.433360 -1.172571 18 1 0 -0.766884 2.103843 1.318855 19 1 0 -1.128546 0.216272 2.151143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874892 2.467088 1.347256 7 H 4.041789 2.698883 2.137875 3.485598 4.662385 8 H 1.089594 2.133749 3.468254 3.957633 3.392363 9 H 2.130319 1.090071 2.187582 3.495842 3.921995 10 C 3.678148 2.444575 1.348830 2.487960 3.782920 11 C 4.214342 3.777950 2.484422 1.345669 2.439701 12 H 3.440151 3.922428 3.496811 2.186025 1.090563 13 H 2.183845 3.395033 3.961857 3.468319 2.134380 14 H 4.872225 4.660455 3.484790 2.138668 2.698068 15 S 4.745084 3.869417 3.008125 3.393865 4.436001 16 O 5.079893 4.396955 3.268137 3.021502 4.045744 17 O 4.460975 3.715552 3.395823 4.004341 4.732391 18 H 4.921458 4.224013 2.776731 2.148245 3.454150 19 H 4.603126 3.454050 2.147591 2.779704 4.226566 6 7 8 9 10 6 C 0.000000 7 H 4.877519 0.000000 8 H 2.183501 4.761400 0.000000 9 H 3.442418 2.435126 2.491659 0.000000 10 C 4.223110 1.080494 4.575877 2.641463 0.000000 11 C 3.673876 4.020946 5.301810 4.656649 2.940560 12 H 2.130745 5.611963 4.305521 5.012328 4.659531 13 H 1.088418 5.935765 2.458709 4.305943 5.309316 14 H 4.040595 5.101482 5.931871 5.611197 4.021295 15 S 4.993170 3.115999 5.593263 4.161178 2.690064 16 O 4.927259 3.933201 6.049612 4.962171 3.172854 17 O 4.930000 3.468321 5.096864 3.830086 3.324010 18 H 4.604408 3.728203 6.005641 4.929449 2.702991 19 H 4.925815 1.801769 5.562128 3.719017 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634453 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.081326 2.431129 4.760606 0.000000 15 S 3.475131 5.060597 5.942051 4.240843 0.000000 16 O 2.636146 4.397649 5.828279 3.153502 1.415342 17 O 4.461102 5.462917 5.775127 5.220281 1.411268 18 H 1.082038 3.716483 5.563410 1.800431 3.242785 19 H 2.707994 4.930308 6.008957 3.732660 2.766921 16 17 18 19 16 O 0.000000 17 O 2.620428 0.000000 18 H 2.420398 4.450839 0.000000 19 H 2.934540 3.772879 2.094380 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): 1.5377008 0.7495611 0.6476580 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 335.0457712257 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 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) = -0.109347584973E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110114 -0.000124669 -0.000252374 2 6 -0.000001769 0.000070470 -0.000052006 3 6 0.000384208 0.000257332 0.000260709 4 6 0.000613805 0.000236344 0.000331669 5 6 0.000641693 0.000067614 0.000331897 6 6 0.000223425 -0.000100825 -0.000003835 7 1 0.000045929 0.000048498 0.000064562 8 1 -0.000043410 -0.000015690 -0.000044566 9 1 -0.000018473 0.000009648 -0.000014083 10 6 0.000586480 0.000477869 0.000592681 11 6 0.000862657 0.000400617 0.000492473 12 1 0.000079677 0.000001237 0.000050156 13 1 0.000013647 -0.000020098 -0.000006168 14 1 0.000101603 0.000027671 0.000075822 15 16 -0.001397138 -0.000740514 -0.001159293 16 8 -0.001843736 -0.000353355 -0.000341232 17 8 -0.000258989 -0.000330894 -0.000394314 18 1 0.000064736 0.000039428 0.000025773 19 1 0.000055770 0.000049317 0.000042131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843736 RMS 0.000448219 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005672303 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.98642 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543119 -1.186403 -0.246846 2 6 0 1.478233 -1.390530 0.553305 3 6 0 0.584396 -0.293651 0.958329 4 6 0 0.892879 1.060829 0.433173 5 6 0 2.066973 1.194261 -0.443303 6 6 0 2.845094 0.142190 -0.763618 7 1 0 -0.710309 -1.529794 2.126960 8 1 0 3.207475 -1.999288 -0.538439 9 1 0 1.236291 -2.381793 0.936892 10 6 0 -0.476299 -0.543759 1.752429 11 6 0 0.128857 2.135239 0.701539 12 1 0 2.274204 2.194013 -0.826528 13 1 0 3.712072 0.242057 -1.414058 14 1 0 0.323136 3.117357 0.293099 15 16 0 -2.123693 -0.310198 -0.385875 16 8 0 -2.005258 1.093300 -0.516961 17 8 0 -1.814065 -1.436690 -1.176784 18 1 0 -0.757170 2.109533 1.322057 19 1 0 -1.120020 0.224514 2.156727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525172 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467256 1.347192 7 H 4.041989 2.699167 2.137758 3.485750 4.662620 8 H 1.089576 2.133722 3.468437 3.957992 3.392425 9 H 2.130256 1.090082 2.187639 3.496185 3.922134 10 C 3.677904 2.444405 1.348415 2.487928 3.782881 11 C 4.214428 3.778073 2.484545 1.345402 2.439754 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962015 3.468501 2.134340 14 H 4.872599 4.660794 3.485078 2.138583 2.698436 15 S 4.750390 3.875958 3.023393 3.413248 4.452906 16 O 5.094874 4.410169 3.287313 3.050083 4.074149 17 O 4.462341 3.719485 3.408499 4.019591 4.745772 18 H 4.921032 4.223558 2.776219 2.147686 3.453984 19 H 4.602873 3.454019 2.147018 2.778817 4.225812 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.183565 4.761703 0.000000 9 H 3.442452 2.435451 2.491681 0.000000 10 C 4.222875 1.080416 4.575678 2.641294 0.000000 11 C 3.673809 4.021006 5.301863 4.656757 2.940683 12 H 2.130692 5.612232 4.305550 5.012476 4.659579 13 H 1.088437 5.935968 2.458649 4.305931 5.309105 14 H 4.040859 5.101673 5.932194 5.611504 4.021507 15 S 5.003617 3.130401 5.594431 4.163017 2.709392 16 O 4.948875 3.943074 6.061118 4.969668 3.188700 17 O 4.936733 3.484490 5.093120 3.829559 3.341741 18 H 4.603996 3.727568 6.005186 4.928920 2.702604 19 H 4.925172 1.801761 5.562052 3.719279 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571577 2.494552 0.000000 14 H 1.081260 2.431624 4.760948 0.000000 15 S 3.498087 5.080034 5.951327 4.265690 0.000000 16 O 2.669238 4.429582 5.849552 3.189738 1.414573 17 O 4.479031 5.478926 5.780370 5.240948 1.410812 18 H 1.082010 3.716555 5.563085 1.800423 3.261827 19 H 2.707053 4.929451 6.008321 3.731535 2.785337 16 17 18 19 16 O 0.000000 17 O 2.621596 0.000000 18 H 2.443858 4.465079 0.000000 19 H 2.947379 3.788613 2.093235 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): 1.5320894 0.7451681 0.6443601 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 334.6611175310 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 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) = -0.111494504508E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 -0.000098554 -0.000110535 -0.000225990 2 6 -0.000015579 0.000067390 -0.000063048 3 6 0.000346647 0.000239557 0.000221379 4 6 0.000568696 0.000218222 0.000293480 5 6 0.000609691 0.000060969 0.000313761 6 6 0.000226235 -0.000089996 0.000020322 7 1 0.000038257 0.000044242 0.000053311 8 1 -0.000040484 -0.000013054 -0.000039692 9 1 -0.000019444 0.000009839 -0.000015585 10 6 0.000513725 0.000442101 0.000500362 11 6 0.000782401 0.000364490 0.000414097 12 1 0.000075604 -0.000000411 0.000048052 13 1 0.000015713 -0.000018276 -0.000001871 14 1 0.000091064 0.000024652 0.000063214 15 16 -0.001280664 -0.000699598 -0.000982729 16 8 -0.001689362 -0.000344382 -0.000280156 17 8 -0.000235004 -0.000278548 -0.000379701 18 1 0.000059834 0.000037247 0.000022561 19 1 0.000051224 0.000046091 0.000038233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689362 RMS 0.000405924 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005893118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.25219 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541609 -1.188201 -0.250205 2 6 0 1.477967 -1.389605 0.552159 3 6 0 0.589391 -0.289948 0.961712 4 6 0 0.901425 1.064444 0.437605 5 6 0 2.076334 1.195412 -0.438414 6 6 0 2.848935 0.140730 -0.763240 7 1 0 -0.703956 -1.521941 2.136036 8 1 0 3.201318 -2.003302 -0.546069 9 1 0 1.232599 -2.380760 0.933877 10 6 0 -0.468487 -0.536939 1.759913 11 6 0 0.140982 2.140666 0.707717 12 1 0 2.288232 2.195543 -0.818056 13 1 0 3.715679 0.238636 -1.414320 14 1 0 0.339845 3.123539 0.303479 15 16 0 -2.131058 -0.314425 -0.391286 16 8 0 -2.024648 1.089565 -0.519990 17 8 0 -1.816756 -1.439783 -1.181239 18 1 0 -0.747239 2.115504 1.325072 19 1 0 -1.111362 0.232957 2.162308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467136 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.042181 2.699438 2.137661 3.485872 4.662812 8 H 1.089560 2.133699 3.468595 3.958306 3.392484 9 H 2.130201 1.090092 2.187690 3.496482 3.922254 10 C 3.677690 2.444257 1.348049 2.487888 3.782830 11 C 4.214497 3.778166 2.484646 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962146 3.468661 2.134306 14 H 4.872929 4.661076 3.485317 2.138512 2.698791 15 S 4.755756 3.882159 3.038429 3.432826 4.470345 16 O 5.109962 4.423132 3.306312 3.078884 4.103159 17 O 4.463795 3.723222 3.421097 4.034887 4.759432 18 H 4.920619 4.223118 2.775754 2.147189 3.453841 19 H 4.602620 3.453971 2.146491 2.778000 4.225102 6 7 8 9 10 6 C 0.000000 7 H 4.877838 0.000000 8 H 2.183623 4.761992 0.000000 9 H 3.442478 2.435775 2.491701 0.000000 10 C 4.222656 1.080344 4.575505 2.641156 0.000000 11 C 3.673754 4.021033 5.301897 4.656830 2.940771 12 H 2.130645 5.612445 4.305578 5.012602 4.659601 13 H 1.088456 5.936146 2.458600 4.305920 5.308909 14 H 4.041110 5.101791 5.932475 5.611748 4.021654 15 S 5.014563 3.143577 5.595579 4.164131 2.727877 16 O 4.971043 3.952046 6.072663 4.976599 3.203921 17 O 4.943825 3.499912 5.089407 3.828539 3.359067 18 H 4.603612 3.727002 6.004735 4.928405 2.702266 19 H 4.924560 1.801760 5.561958 3.719504 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081200 2.432125 4.761276 0.000000 15 S 3.521000 5.100216 5.961276 4.290415 0.000000 16 O 2.702227 4.462395 5.871563 3.225830 1.413887 17 O 4.496721 5.495309 5.786125 5.261105 1.410405 18 H 1.081987 3.716650 5.562781 1.800427 3.281066 19 H 2.706206 4.928646 6.007714 3.730511 2.803614 16 17 18 19 16 O 0.000000 17 O 2.622608 0.000000 18 H 2.467504 4.479456 0.000000 19 H 2.960167 3.804595 2.092256 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): 1.5268788 0.7407860 0.6410058 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 334.2821786560 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 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) = -0.113441845218E-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086103 -0.000097053 -0.000200535 2 6 -0.000028094 0.000063951 -0.000073305 3 6 0.000310665 0.000222009 0.000184600 4 6 0.000524985 0.000201118 0.000257421 5 6 0.000576872 0.000054670 0.000294856 6 6 0.000228255 -0.000080523 0.000041864 7 1 0.000031774 0.000040436 0.000043796 8 1 -0.000037309 -0.000010633 -0.000035026 9 1 -0.000020225 0.000010112 -0.000017067 10 6 0.000450012 0.000408285 0.000420703 11 6 0.000710532 0.000332181 0.000346892 12 1 0.000071328 -0.000001970 0.000045697 13 1 0.000017512 -0.000016667 0.000001994 14 1 0.000081967 0.000021924 0.000052902 15 16 -0.001172709 -0.000657828 -0.000830662 16 8 -0.001548075 -0.000334450 -0.000225560 17 8 -0.000213668 -0.000233455 -0.000362323 18 1 0.000055228 0.000035067 0.000019327 19 1 0.000047053 0.000042827 0.000034427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548075 RMS 0.000367989 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006214858 at pt 95 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.51796 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540163 -1.189963 -0.253463 2 6 0 1.477472 -1.388644 0.550725 3 6 0 0.594311 -0.286156 0.964798 4 6 0 0.910108 1.068094 0.441870 5 6 0 2.086061 1.196570 -0.433354 6 6 0 2.853190 0.139289 -0.762474 7 1 0 -0.698144 -1.514040 2.144251 8 1 0 3.195181 -2.007295 -0.553507 9 1 0 1.228382 -2.379706 0.930296 10 6 0 -0.460970 -0.530009 1.766848 11 6 0 0.153103 2.146130 0.713410 12 1 0 2.302825 2.197050 -0.809283 13 1 0 3.719959 0.235237 -1.413840 14 1 0 0.356453 3.129611 0.313047 15 16 0 -2.138485 -0.318821 -0.396313 16 8 0 -2.044216 1.085635 -0.522649 17 8 0 -1.819451 -1.442648 -1.185904 18 1 0 -0.737142 2.121731 1.327840 19 1 0 -1.102605 0.241582 2.167844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875240 2.467528 1.347089 7 H 4.042362 2.699694 2.137580 3.485970 4.662965 8 H 1.089544 2.133679 3.468731 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496739 3.922359 10 C 3.677499 2.444129 1.347727 2.487841 3.782768 11 C 4.214548 3.778233 2.484728 1.344972 2.439889 12 H 3.440512 3.922758 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 H 4.873216 4.661309 3.485515 2.138452 2.699131 15 S 4.761202 3.888000 3.053173 3.452536 4.488270 16 O 5.125167 4.435817 3.325076 3.107834 4.132731 17 O 4.465370 3.726728 3.433546 4.050181 4.773345 18 H 4.920219 4.222694 2.775335 2.146747 3.453723 19 H 4.602370 3.453911 2.146008 2.777251 4.224432 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.183677 4.762266 0.000000 9 H 3.442500 2.436097 2.491718 0.000000 10 C 4.222450 1.080278 4.575354 2.641043 0.000000 11 C 3.673706 4.021041 5.301910 4.656872 2.940840 12 H 2.130604 5.612608 4.305605 5.012710 4.659600 13 H 1.088473 5.936297 2.458560 4.305910 5.308724 14 H 4.041345 5.101860 5.932714 5.611936 4.021758 15 S 5.026008 3.155566 5.596753 4.164484 2.745528 16 O 4.993763 3.960123 6.084279 4.982924 3.218504 17 O 4.951302 3.514593 5.085793 3.826966 3.375963 18 H 4.603256 3.726510 6.004289 4.927906 2.701985 19 H 4.923976 1.801763 5.561849 3.719701 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634861 0.000000 13 H 4.571561 2.494488 0.000000 14 H 1.081146 2.432624 4.761587 0.000000 15 S 3.543846 5.121073 5.971910 4.315042 0.000000 16 O 2.735087 4.496017 5.894329 3.261815 1.413275 17 O 4.514166 5.512024 5.792437 5.280811 1.410044 18 H 1.081968 3.716769 5.562501 1.800438 3.300418 19 H 2.705455 4.927890 6.007132 3.729589 2.821702 16 17 18 19 16 O 0.000000 17 O 2.623479 0.000000 18 H 2.491233 4.493895 0.000000 19 H 2.972846 3.820749 2.091442 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): 1.5220792 0.7364211 0.6375996 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 333.9094559314 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 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) = -0.115210220698E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000073552 -0.000084447 -0.000176759 2 6 -0.000038768 0.000060412 -0.000082197 3 6 0.000277032 0.000205026 0.000151112 4 6 0.000483335 0.000185041 0.000224115 5 6 0.000544071 0.000048852 0.000276137 6 6 0.000229139 -0.000072376 0.000060473 7 1 0.000026312 0.000037041 0.000035765 8 1 -0.000034056 -0.000008447 -0.000030708 9 1 -0.000020736 0.000010497 -0.000018418 10 6 0.000394305 0.000376515 0.000352123 11 6 0.000645618 0.000302894 0.000289076 12 1 0.000066988 -0.000003405 0.000043278 13 1 0.000018963 -0.000015273 0.000005385 14 1 0.000073990 0.000019431 0.000044405 15 16 -0.001073290 -0.000615701 -0.000700833 16 8 -0.001418610 -0.000323720 -0.000176910 17 8 -0.000194849 -0.000194786 -0.000342910 18 1 0.000050868 0.000032873 0.000016108 19 1 0.000043238 0.000039573 0.000030757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418610 RMS 0.000333997 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006628905 at pt 95 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 4.78373 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538804 -1.191679 -0.256600 2 6 0 1.476745 -1.387649 0.548990 3 6 0 0.599130 -0.282292 0.967560 4 6 0 0.918896 1.071771 0.445942 5 6 0 2.096132 1.197726 -0.428139 6 6 0 2.857871 0.137870 -0.761303 7 1 0 -0.692852 -1.506101 2.151637 8 1 0 3.189116 -2.011246 -0.560705 9 1 0 1.223635 -2.378635 0.926120 10 6 0 -0.453744 -0.522987 1.773238 11 6 0 0.165209 2.151625 0.718618 12 1 0 2.317942 2.198522 -0.800239 13 1 0 3.724936 0.231865 -1.412589 14 1 0 0.372981 3.135587 0.321861 15 16 0 -2.145963 -0.323367 -0.400969 16 8 0 -2.063938 1.081521 -0.524911 17 8 0 -1.822156 -1.445291 -1.190750 18 1 0 -0.726937 2.128178 1.330295 19 1 0 -1.093778 0.250363 2.173293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523997 1.485874 0.000000 5 C 2.436112 2.832416 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467638 1.347048 7 H 4.042532 2.699937 2.137513 3.486050 4.663084 8 H 1.089530 2.133661 3.468848 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347440 2.487792 3.782695 11 C 4.214581 3.778275 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962339 3.468925 2.134252 14 H 4.873463 4.661496 3.485681 2.138400 2.699454 15 S 4.766744 3.893473 3.067587 3.472323 4.506642 16 O 5.140493 4.448202 3.343559 3.136869 4.162817 17 O 4.467095 3.729983 3.445794 4.065431 4.787494 18 H 4.919833 4.222285 2.774959 2.146355 3.453628 19 H 4.602122 3.453844 2.145566 2.776564 4.223798 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762525 0.000000 9 H 3.442516 2.436417 2.491734 0.000000 10 C 4.222254 1.080218 4.575220 2.640954 0.000000 11 C 3.673664 4.021041 5.301904 4.656885 2.940898 12 H 2.130569 5.612725 4.305632 5.012802 4.659575 13 H 1.088490 5.936419 2.458528 4.305900 5.308546 14 H 4.041563 5.101897 5.932911 5.612075 4.021833 15 S 5.037949 3.166415 5.597992 4.164069 2.762359 16 O 5.017027 3.967313 6.095988 4.988617 3.232439 17 O 4.959182 3.528538 5.082334 3.824802 3.392407 18 H 4.602929 3.726090 6.003848 4.927418 2.701760 19 H 4.923418 1.801771 5.561727 3.719876 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635031 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081095 2.433120 4.761882 0.000000 15 S 3.566591 5.142546 5.983235 4.339577 0.000000 16 O 2.767775 4.530382 5.917849 3.297694 1.412728 17 O 4.531348 5.529040 5.799336 5.300101 1.409723 18 H 1.081953 3.716909 5.562246 1.800454 3.319786 19 H 2.704797 4.927175 6.006571 3.728767 2.839557 16 17 18 19 16 O 0.000000 17 O 2.624229 0.000000 18 H 2.514925 4.508309 0.000000 19 H 2.985354 3.837000 2.090791 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): 1.5176977 0.7320783 0.6341463 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 333.5434034839 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000524 0.000276 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 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) = -0.116818019699E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 -0.000061481 -0.000072812 -0.000155097 2 6 -0.000047298 0.000056951 -0.000089393 3 6 0.000246225 0.000188789 0.000121284 4 6 0.000444126 0.000169945 0.000193870 5 6 0.000511906 0.000043573 0.000258276 6 6 0.000228648 -0.000065448 0.000076055 7 1 0.000021720 0.000034006 0.000028996 8 1 -0.000030857 -0.000006494 -0.000026811 9 1 -0.000020931 0.000011005 -0.000019569 10 6 0.000345607 0.000346730 0.000293181 11 6 0.000586425 0.000276057 0.000238984 12 1 0.000062688 -0.000004714 0.000040933 13 1 0.000020023 -0.000014075 0.000008300 14 1 0.000066888 0.000017133 0.000037340 15 16 -0.000982226 -0.000573698 -0.000590604 16 8 -0.001299603 -0.000312349 -0.000133733 17 8 -0.000178329 -0.000161630 -0.000322196 18 1 0.000046716 0.000030665 0.000012920 19 1 0.000039751 0.000036366 0.000027267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299603 RMS 0.000303503 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007149414 at pt 95 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.04950 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537554 -1.193346 -0.259601 2 6 0 1.475794 -1.386622 0.546945 3 6 0 0.603832 -0.278370 0.969982 4 6 0 0.927765 1.075464 0.449802 5 6 0 2.106531 1.198877 -0.422773 6 6 0 2.862982 0.136477 -0.759719 7 1 0 -0.688055 -1.498137 2.158224 8 1 0 3.183165 -2.015141 -0.567639 9 1 0 1.218368 -2.377544 0.921339 10 6 0 -0.446804 -0.515892 1.779090 11 6 0 0.177275 2.157138 0.723331 12 1 0 2.333550 2.199950 -0.790936 13 1 0 3.730616 0.228524 -1.410551 14 1 0 0.389433 3.141474 0.329961 15 16 0 -2.153484 -0.328044 -0.405270 16 8 0 -2.083784 1.077234 -0.526752 17 8 0 -1.824878 -1.447720 -1.195747 18 1 0 -0.716694 2.134805 1.332359 19 1 0 -1.084911 0.259277 2.178616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.042689 2.700167 2.137457 3.486116 4.663168 8 H 1.089517 2.133647 3.468949 3.959022 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347185 2.487742 3.782612 11 C 4.214596 3.778294 2.484852 1.344646 2.440051 12 H 3.440697 3.922903 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962406 3.469034 2.134232 14 H 4.873671 4.661643 3.485818 2.138354 2.699762 15 S 4.772400 3.898584 3.081651 3.492145 4.525430 16 O 5.155935 4.460270 3.361719 3.165926 4.193369 17 O 4.468991 3.732980 3.457801 4.080604 4.801868 18 H 4.919457 4.221887 2.774621 2.146009 3.453556 19 H 4.601877 3.453773 2.145161 2.775936 4.223195 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762769 0.000000 9 H 3.442530 2.436738 2.491750 0.000000 10 C 4.222063 1.080162 4.575102 2.640887 0.000000 11 C 3.673626 4.021039 5.301876 4.656869 2.940951 12 H 2.130538 5.612797 4.305659 5.012880 4.659528 13 H 1.088506 5.936512 2.458503 4.305891 5.308371 14 H 4.041763 5.101913 5.933068 5.612167 4.021889 15 S 5.050380 3.176177 5.599328 4.162899 2.778394 16 O 5.040812 3.973624 6.107798 4.993662 3.245715 17 O 4.967477 3.541755 5.079072 3.822037 3.408379 18 H 4.602628 3.725740 6.003411 4.926936 2.701593 19 H 4.922881 1.801781 5.561597 3.720036 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635215 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081049 2.433612 4.762160 0.000000 15 S 3.589193 5.164587 5.995248 4.364005 0.000000 16 O 2.800230 4.565427 5.942109 3.333444 1.412240 17 O 4.548239 5.546340 5.806845 5.318990 1.409437 18 H 1.081940 3.717071 5.562017 1.800473 3.339063 19 H 2.704228 4.926493 6.006028 3.728039 2.857142 16 17 18 19 16 O 0.000000 17 O 2.624877 0.000000 18 H 2.538441 4.522596 0.000000 19 H 2.997635 3.853274 2.090296 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): 1.5137397 0.7277617 0.6306510 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 333.1844195510 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 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) = -0.118281415948E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 -0.000050257 -0.000062175 -0.000135708 2 6 -0.000053589 0.000053655 -0.000094816 3 6 0.000218415 0.000173392 0.000095183 4 6 0.000407516 0.000155773 0.000166732 5 6 0.000480789 0.000038823 0.000241670 6 6 0.000226687 -0.000059573 0.000088721 7 1 0.000017870 0.000031278 0.000023288 8 1 -0.000027804 -0.000004749 -0.000023358 9 1 -0.000020798 0.000011626 -0.000020490 10 6 0.000303052 0.000318803 0.000242646 11 6 0.000531958 0.000251262 0.000195188 12 1 0.000058492 -0.000005913 0.000038752 13 1 0.000020684 -0.000013055 0.000010771 14 1 0.000060466 0.000015005 0.000031385 15 16 -0.000899139 -0.000532263 -0.000497286 16 8 -0.001189773 -0.000300448 -0.000095572 17 8 -0.000163875 -0.000133117 -0.000300838 18 1 0.000042745 0.000028448 0.000009765 19 1 0.000036560 0.000033228 0.000023966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189773 RMS 0.000276078 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007793707 at pt 143 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.31527 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536426 -1.194959 -0.262463 2 6 0 1.474629 -1.385564 0.544592 3 6 0 0.608409 -0.274403 0.972055 4 6 0 0.936693 1.079164 0.453439 5 6 0 2.117246 1.200019 -0.417253 6 6 0 2.868522 0.135110 -0.757718 7 1 0 -0.683729 -1.490159 2.164047 8 1 0 3.177357 -2.018965 -0.574299 9 1 0 1.212604 -2.376430 0.915956 10 6 0 -0.440140 -0.508741 1.784414 11 6 0 0.189270 2.162653 0.727529 12 1 0 2.349628 2.201332 -0.781367 13 1 0 3.737002 0.225216 -1.407720 14 1 0 0.405792 3.147268 0.337366 15 16 0 -2.161046 -0.332831 -0.409234 16 8 0 -2.103723 1.072785 -0.528147 17 8 0 -1.827623 -1.449942 -1.200867 18 1 0 -0.706491 2.141567 1.333944 19 1 0 -1.076029 0.268296 2.183779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439550 2.875401 2.467814 1.346983 7 H 4.042832 2.700386 2.137411 3.486168 4.663221 8 H 1.089504 2.133634 3.469035 3.959196 3.392692 9 H 2.130036 1.090131 2.187857 3.497311 3.922603 10 C 3.677030 2.443833 1.346958 2.487691 3.782516 11 C 4.214592 3.778288 2.484897 1.344512 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962454 3.469131 2.134215 14 H 4.873842 4.661751 3.485931 2.138312 2.700056 15 S 4.778185 3.903353 3.095360 3.511968 4.544610 16 O 5.171483 4.472008 3.379524 3.194946 4.224342 17 O 4.471078 3.735725 3.469544 4.095674 4.816465 18 H 4.919089 4.221495 2.774317 2.145703 3.453506 19 H 4.601635 3.453700 2.144790 2.775361 4.222616 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762999 0.000000 9 H 3.442541 2.437065 2.491765 0.000000 10 C 4.221875 1.080110 4.574996 2.640842 0.000000 11 C 3.673592 4.021039 5.301825 4.656823 2.941005 12 H 2.130512 5.612827 4.305685 5.012947 4.659457 13 H 1.088521 5.936572 2.458484 4.305882 5.308194 14 H 4.041948 5.101916 5.933184 5.612215 4.021934 15 S 5.063296 3.184909 5.600789 4.161003 2.793663 16 O 5.065092 3.979067 6.119710 4.998054 3.258324 17 O 4.976199 3.554259 5.076042 3.818678 3.423868 18 H 4.602352 3.725457 6.002974 4.926454 2.701481 19 H 4.922360 1.801792 5.561461 3.720187 1.080571 11 12 13 14 15 11 C 0.000000 12 H 2.635414 0.000000 13 H 4.571581 2.494426 0.000000 14 H 1.081006 2.434103 4.762423 0.000000 15 S 3.611601 5.187162 6.007941 4.388298 0.000000 16 O 2.832375 4.601095 5.967083 3.369014 1.411802 17 O 4.564801 5.563920 5.814980 5.337475 1.409181 18 H 1.081930 3.717254 5.561812 1.800493 3.358132 19 H 2.703744 4.925834 6.005496 3.727400 2.874427 16 17 18 19 16 O 0.000000 17 O 2.625440 0.000000 18 H 2.561628 4.536645 0.000000 19 H 3.009634 3.869505 2.089957 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): 1.5102089 0.7234738 0.6271187 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 332.8328454216 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 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) = -0.119614521643E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000040065 -0.000052488 -0.000118570 2 6 -0.000057718 0.000050554 -0.000098563 3 6 0.000193574 0.000158845 0.000072658 4 6 0.000373484 0.000142446 0.000142552 5 6 0.000450951 0.000034573 0.000226501 6 6 0.000223331 -0.000054580 0.000098758 7 1 0.000014657 0.000028812 0.000018488 8 1 -0.000024950 -0.000003185 -0.000020337 9 1 -0.000020356 0.000012338 -0.000021174 10 6 0.000265884 0.000292589 0.000199417 11 6 0.000481443 0.000228202 0.000156510 12 1 0.000054438 -0.000007030 0.000036783 13 1 0.000020957 -0.000012189 0.000012843 14 1 0.000054587 0.000013033 0.000026302 15 16 -0.000823543 -0.000491787 -0.000418333 16 8 -0.001087991 -0.000288105 -0.000061969 17 8 -0.000151261 -0.000108448 -0.000279391 18 1 0.000038940 0.000026239 0.000006636 19 1 0.000033638 0.000030181 0.000020890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087991 RMS 0.000251329 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008577701 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.58104 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535434 -1.196515 -0.265187 2 6 0 1.473269 -1.384475 0.541935 3 6 0 0.612858 -0.270402 0.973781 4 6 0 0.945661 1.082863 0.456845 5 6 0 2.128272 1.201151 -0.411569 6 6 0 2.874491 0.133772 -0.755298 7 1 0 -0.679843 -1.482182 2.169137 8 1 0 3.171715 -2.022711 -0.580689 9 1 0 1.206374 -2.375289 0.909981 10 6 0 -0.433741 -0.501553 1.789222 11 6 0 0.201156 2.168150 0.731183 12 1 0 2.366165 2.202668 -0.771510 13 1 0 3.744088 0.221943 -1.404094 14 1 0 0.422030 3.152961 0.344077 15 16 0 -2.168650 -0.337711 -0.412878 16 8 0 -2.123717 1.068189 -0.529074 17 8 0 -1.830402 -1.451959 -1.206089 18 1 0 -0.696415 2.148418 1.334948 19 1 0 -1.067153 0.277393 2.188752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467884 1.346956 7 H 4.042962 2.700596 2.137373 3.486211 4.663243 8 H 1.089493 2.133624 3.469109 3.959341 3.392737 9 H 2.130007 1.090139 2.187894 3.497444 3.922667 10 C 3.676897 2.443760 1.346754 2.487640 3.782406 11 C 4.214567 3.778257 2.484932 1.344395 2.440235 12 H 3.440852 3.923009 3.498028 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873974 4.661822 3.486023 2.138274 2.700338 15 S 4.784116 3.907807 3.108720 3.531768 4.564169 16 O 5.187119 4.483405 3.396945 3.223869 4.255690 17 O 4.473374 3.738232 3.481010 4.110620 4.831289 18 H 4.918725 4.221105 2.774045 2.145434 3.453475 19 H 4.601397 3.453629 2.144451 2.774834 4.222054 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763215 0.000000 9 H 3.442551 2.437401 2.491782 0.000000 10 C 4.221685 1.080062 4.574901 2.640819 0.000000 11 C 3.673560 4.021044 5.301749 4.656744 2.941064 12 H 2.130491 5.612815 4.305712 5.013005 4.659360 13 H 1.088535 5.936597 2.458471 4.305874 5.308010 14 H 4.042116 5.101914 5.933258 5.612218 4.021973 15 S 5.076694 3.192673 5.602400 4.158421 2.808202 16 O 5.089832 3.983655 6.131715 5.001792 3.270260 17 O 4.985356 3.566069 5.073269 3.814747 3.438869 18 H 4.602097 3.725239 6.002534 4.925964 2.701427 19 H 4.921851 1.801804 5.561320 3.720336 1.080551 11 12 13 14 15 11 C 0.000000 12 H 2.635629 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.080967 2.434595 4.762671 0.000000 15 S 3.633758 5.210248 6.021312 4.412414 0.000000 16 O 2.864122 4.637332 5.992739 3.404334 1.411409 17 O 4.580987 5.581785 5.823752 5.355535 1.408952 18 H 1.081922 3.717459 5.561629 1.800514 3.376863 19 H 2.703346 4.925191 6.004969 3.726846 2.891388 16 17 18 19 16 O 0.000000 17 O 2.625934 0.000000 18 H 2.584311 4.550330 0.000000 19 H 3.021301 3.885634 2.089775 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): 1.5071088 0.7192161 0.6235545 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 332.4889752558 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000098 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) = -0.120829635485E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 -0.000030921 -0.000043677 -0.000103513 2 6 -0.000059904 0.000047626 -0.000100855 3 6 0.000171542 0.000145133 0.000053418 4 6 0.000341922 0.000129902 0.000121038 5 6 0.000422482 0.000030777 0.000212805 6 6 0.000218747 -0.000050305 0.000106530 7 1 0.000011991 0.000026569 0.000014459 8 1 -0.000022312 -0.000001774 -0.000017711 9 1 -0.000019638 0.000013115 -0.000021648 10 6 0.000233459 0.000267964 0.000162555 11 6 0.000434287 0.000206645 0.000122004 12 1 0.000050532 -0.000008100 0.000035048 13 1 0.000020886 -0.000011456 0.000014578 14 1 0.000049149 0.000011202 0.000021905 15 16 -0.000754839 -0.000452605 -0.000351480 16 8 -0.000993357 -0.000275376 -0.000032463 17 8 -0.000140295 -0.000086938 -0.000258263 18 1 0.000035311 0.000024051 0.000003537 19 1 0.000030959 0.000027245 0.000018056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993357 RMS 0.000228916 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009527745 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 5.84681 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534590 -1.198012 -0.267775 2 6 0 1.471732 -1.383356 0.538980 3 6 0 0.617181 -0.266379 0.975160 4 6 0 0.954653 1.086549 0.460012 5 6 0 2.139604 1.202272 -0.405704 6 6 0 2.880887 0.132462 -0.752456 7 1 0 -0.676363 -1.474220 2.173530 8 1 0 3.166259 -2.026369 -0.586822 9 1 0 1.199712 -2.374115 0.903423 10 6 0 -0.427593 -0.494348 1.793529 11 6 0 0.212887 2.173606 0.734254 12 1 0 2.383154 2.203960 -0.761331 13 1 0 3.751872 0.218710 -1.399669 14 1 0 0.438104 3.158541 0.350079 15 16 0 -2.176300 -0.342664 -0.416218 16 8 0 -2.143726 1.063458 -0.529507 17 8 0 -1.833226 -1.453772 -1.211392 18 1 0 -0.686560 2.155305 1.335256 19 1 0 -1.058299 0.286537 2.193513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526162 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.043078 2.700800 2.137341 3.486244 4.663232 8 H 1.089482 2.133616 3.469171 3.959460 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346570 2.487590 3.782281 11 C 4.214519 3.778200 2.484958 1.344290 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962500 3.469293 2.134190 14 H 4.874069 4.661855 3.486097 2.138237 2.700610 15 S 4.790212 3.911979 3.121744 3.551520 4.584099 16 O 5.202825 4.494452 3.413956 3.252635 4.287367 17 O 4.475896 3.740523 3.492193 4.125421 4.846348 18 H 4.918358 4.220710 2.773799 2.145197 3.453464 19 H 4.601160 3.453560 2.144139 2.774350 4.221502 6 7 8 9 10 6 C 0.000000 7 H 4.878201 0.000000 8 H 2.183901 4.763418 0.000000 9 H 3.442560 2.437753 2.491800 0.000000 10 C 4.221489 1.080017 4.574815 2.640821 0.000000 11 C 3.673526 4.021059 5.301644 4.656631 2.941132 12 H 2.130474 5.612759 4.305739 5.013054 4.659235 13 H 1.088548 5.936583 2.458463 4.305868 5.307814 14 H 4.042267 5.101910 5.933287 5.612176 4.022011 15 S 5.090573 3.199535 5.604186 4.155202 2.822050 16 O 5.114997 3.987403 6.143798 5.004875 3.281519 17 O 4.994960 3.577213 5.070780 3.810274 3.453383 18 H 4.601859 3.725085 6.002082 4.925459 2.701432 19 H 4.921347 1.801816 5.561176 3.720486 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.080930 2.435092 4.762906 0.000000 15 S 3.655600 5.233833 6.035357 4.436300 0.000000 16 O 2.895366 4.674091 6.019041 3.439315 1.411055 17 O 4.596737 5.599948 5.833178 5.373134 1.408745 18 H 1.081917 3.717686 5.561465 1.800535 3.395119 19 H 2.703031 4.924552 6.004440 3.726376 2.908009 16 17 18 19 16 O 0.000000 17 O 2.626371 0.000000 18 H 2.606300 4.563518 0.000000 19 H 3.032589 3.901611 2.089757 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): 1.5044436 0.7149893 0.6199630 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 332.1530754810 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 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) = -0.121937538959E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 -0.000022755 -0.000035634 -0.000090319 2 6 -0.000060414 0.000044835 -0.000101955 3 6 0.000152063 0.000132190 0.000037088 4 6 0.000312655 0.000118105 0.000101867 5 6 0.000395387 0.000027400 0.000200523 6 6 0.000213189 -0.000046643 0.000112448 7 1 0.000009794 0.000024514 0.000011094 8 1 -0.000019893 -0.000000493 -0.000015440 9 1 -0.000018689 0.000013941 -0.000021948 10 6 0.000205237 0.000244822 0.000131237 11 6 0.000390078 0.000186408 0.000090924 12 1 0.000046774 -0.000009147 0.000033551 13 1 0.000020515 -0.000010836 0.000016047 14 1 0.000044073 0.000009504 0.000018053 15 16 -0.000692430 -0.000414953 -0.000294732 16 8 -0.000905176 -0.000262309 -0.000006603 17 8 -0.000130799 -0.000068040 -0.000237783 18 1 0.000031880 0.000021901 0.000000473 19 1 0.000028508 0.000024435 0.000015473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905176 RMS 0.000208555 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010669074 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.11258 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533905 -1.199447 -0.270232 2 6 0 1.470039 -1.382207 0.535728 3 6 0 0.621381 -0.262347 0.976196 4 6 0 0.963650 1.090213 0.462933 5 6 0 2.151242 1.203382 -0.399636 6 6 0 2.887712 0.131185 -0.749182 7 1 0 -0.673253 -1.466289 2.177262 8 1 0 3.161005 -2.029930 -0.592711 9 1 0 1.192652 -2.372907 0.896289 10 6 0 -0.421678 -0.487144 1.797351 11 6 0 0.224410 2.178996 0.736690 12 1 0 2.400595 2.205210 -0.750788 13 1 0 3.760355 0.215521 -1.394432 14 1 0 0.453963 3.163990 0.355338 15 16 0 -2.184001 -0.347672 -0.419268 16 8 0 -2.163708 1.058610 -0.529422 17 8 0 -1.836111 -1.455377 -1.216763 18 1 0 -0.677028 2.162176 1.334740 19 1 0 -1.049477 0.295701 2.198046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467990 1.346914 7 H 4.043179 2.701000 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469223 3.959551 3.392817 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346404 2.487541 3.782136 11 C 4.214444 3.778113 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962498 3.469358 2.134182 14 H 4.874123 4.661851 3.486155 2.138202 2.700874 15 S 4.796495 3.915901 3.134449 3.571204 4.604398 16 O 5.218578 4.505135 3.430530 3.281179 4.319328 17 O 4.478667 3.742621 3.503093 4.140057 4.861654 18 H 4.917981 4.220304 2.773578 2.144989 3.453470 19 H 4.600923 3.453496 2.143853 2.773905 4.220953 6 7 8 9 10 6 C 0.000000 7 H 4.878163 0.000000 8 H 2.183939 4.763610 0.000000 9 H 3.442569 2.438125 2.491820 0.000000 10 C 4.221283 1.079975 4.574736 2.640848 0.000000 11 C 3.673489 4.021088 5.301505 4.656478 2.941213 12 H 2.130461 5.612657 4.305766 5.013097 4.659078 13 H 1.088561 5.936528 2.458460 4.305863 5.307600 14 H 4.042400 5.101912 5.933268 5.612087 4.022055 15 S 5.104940 3.205563 5.606172 4.151392 2.835248 16 O 5.140550 3.990327 6.155944 5.007306 3.292096 17 O 5.005029 3.587725 5.068602 3.805294 3.467417 18 H 4.601633 3.724999 6.001610 4.924929 2.701501 19 H 4.920842 1.801828 5.561029 3.720643 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636107 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.080896 2.435600 4.763128 0.000000 15 S 3.677055 5.257911 6.050082 4.459892 0.000000 16 O 2.925989 4.711322 6.045954 3.473849 1.410735 17 O 4.611984 5.618426 5.843278 5.390221 1.408558 18 H 1.081914 3.717935 5.561314 1.800556 3.412747 19 H 2.702805 4.923906 6.003900 3.725989 2.924279 16 17 18 19 16 O 0.000000 17 O 2.626763 0.000000 18 H 2.627389 4.576060 0.000000 19 H 3.043456 3.917396 2.089916 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): 1.5022196 0.7107934 0.6163489 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 331.8254127109 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 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) = -0.122947801063E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 -0.000015453 -0.000028267 -0.000078736 2 6 -0.000059531 0.000042139 -0.000102144 3 6 0.000134867 0.000119962 0.000023267 4 6 0.000285509 0.000107039 0.000084701 5 6 0.000369619 0.000024412 0.000189577 6 6 0.000206932 -0.000043501 0.000116915 7 1 0.000008004 0.000022623 0.000008296 8 1 -0.000017666 0.000000680 -0.000013472 9 1 -0.000017555 0.000014805 -0.000022120 10 6 0.000180744 0.000223068 0.000104743 11 6 0.000348515 0.000167344 0.000062689 12 1 0.000043148 -0.000010197 0.000032277 13 1 0.000019888 -0.000010320 0.000017317 14 1 0.000039317 0.000007936 0.000014646 15 16 -0.000635723 -0.000379011 -0.000246392 16 8 -0.000822952 -0.000248966 0.000016025 17 8 -0.000122620 -0.000051306 -0.000218174 18 1 0.000028682 0.000019797 -0.000002561 19 1 0.000026275 0.000021763 0.000013147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822952 RMS 0.000190023 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012034580 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 6.37834 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533394 -1.200817 -0.272562 2 6 0 1.468211 -1.381031 0.532182 3 6 0 0.625463 -0.258321 0.976890 4 6 0 0.972633 1.093841 0.465596 5 6 0 2.163185 1.204482 -0.393343 6 6 0 2.894972 0.129944 -0.745465 7 1 0 -0.670471 -1.458406 2.180372 8 1 0 3.155976 -2.033385 -0.598370 9 1 0 1.185231 -2.371664 0.888577 10 6 0 -0.415977 -0.479964 1.800707 11 6 0 0.235664 2.184292 0.738430 12 1 0 2.418488 2.206422 -0.739833 13 1 0 3.769545 0.212385 -1.388361 14 1 0 0.469541 3.169285 0.359805 15 16 0 -2.191760 -0.352718 -0.422037 16 8 0 -2.183616 1.053660 -0.528790 17 8 0 -1.839073 -1.456766 -1.222189 18 1 0 -0.667930 2.168975 1.333259 19 1 0 -1.040692 0.304851 2.202344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436617 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875401 2.468026 1.346898 7 H 4.043264 2.701199 2.137292 3.486289 4.663109 8 H 1.089463 2.133604 3.469265 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922822 10 C 3.676529 2.443613 1.346253 2.487493 3.781969 11 C 4.214337 3.777994 2.484987 1.344115 2.440548 12 H 3.441050 3.923119 3.498148 2.186640 1.090467 13 H 2.184083 3.394643 3.962478 3.469415 2.134177 14 H 4.874133 4.661806 3.486200 2.138168 2.701132 15 S 4.802988 3.919611 3.146848 3.590794 4.625066 16 O 5.234358 4.515442 3.446634 3.309429 4.351525 17 O 4.481715 3.744553 3.513710 4.154504 4.877221 18 H 4.917584 4.219877 2.773378 2.144807 3.453492 19 H 4.600684 3.453438 2.143588 2.773495 4.220398 6 7 8 9 10 6 C 0.000000 7 H 4.878089 0.000000 8 H 2.183976 4.763791 0.000000 9 H 3.442579 2.438524 2.491843 0.000000 10 C 4.221062 1.079935 4.574663 2.640904 0.000000 11 C 3.673446 4.021135 5.301326 4.656281 2.941314 12 H 2.130453 5.612506 4.305794 5.013134 4.658885 13 H 1.088573 5.936424 2.458462 4.305861 5.307363 14 H 4.042515 5.101923 5.933196 5.611945 4.022110 15 S 5.119805 3.210826 5.608388 4.147037 2.847840 16 O 5.166454 3.992448 6.168138 5.009081 3.301986 17 O 5.015585 3.597646 5.066769 3.799840 3.480984 18 H 4.601413 3.724984 6.001106 4.924363 2.701642 19 H 4.920327 1.801839 5.560879 3.720813 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636375 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.080864 2.436125 4.763336 0.000000 15 S 3.698038 5.282478 6.065499 4.483113 0.000000 16 O 2.955857 4.748975 6.073444 3.507807 1.410446 17 O 4.626647 5.637237 5.854081 5.406732 1.408387 18 H 1.081913 3.718210 5.561173 1.800576 3.429585 19 H 2.702671 4.923242 6.003340 3.725687 2.940192 16 17 18 19 16 O 0.000000 17 O 2.627118 0.000000 18 H 2.647349 4.587798 0.000000 19 H 3.053864 3.932955 2.090268 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): 1.5004461 0.7066285 0.6127172 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 331.5062864242 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 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) = -0.123869063282E-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 -0.000008885 -0.000021483 -0.000068517 2 6 -0.000057514 0.000039500 -0.000101697 3 6 0.000119689 0.000108402 0.000011601 4 6 0.000260300 0.000096724 0.000069227 5 6 0.000345114 0.000021801 0.000179869 6 6 0.000200254 -0.000040831 0.000120294 7 1 0.000006568 0.000020869 0.000005991 8 1 -0.000015619 0.000001752 -0.000011771 9 1 -0.000016271 0.000015703 -0.000022208 10 6 0.000159562 0.000202641 0.000082413 11 6 0.000309403 0.000149308 0.000036837 12 1 0.000039640 -0.000011263 0.000031220 13 1 0.000019042 -0.000009900 0.000018458 14 1 0.000034844 0.000006493 0.000011601 15 16 -0.000584170 -0.000344938 -0.000205059 16 8 -0.000746336 -0.000235393 0.000035810 17 8 -0.000115636 -0.000036361 -0.000199571 18 1 0.000025769 0.000017747 -0.000005566 19 1 0.000024246 0.000019232 0.000011068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746336 RMS 0.000173145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013658107 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.64411 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533076 -1.202119 -0.274765 2 6 0 1.466269 -1.379833 0.528338 3 6 0 0.629429 -0.254316 0.977243 4 6 0 0.981577 1.097418 0.467984 5 6 0 2.175433 1.205569 -0.386798 6 6 0 2.902675 0.128744 -0.741283 7 1 0 -0.667972 -1.450594 2.182896 8 1 0 3.151198 -2.036723 -0.603810 9 1 0 1.177480 -2.370388 0.880280 10 6 0 -0.410467 -0.472833 1.803615 11 6 0 0.246579 2.189461 0.739399 12 1 0 2.436832 2.207599 -0.728415 13 1 0 3.779458 0.209314 -1.381420 14 1 0 0.484760 3.174401 0.363413 15 16 0 -2.199584 -0.357781 -0.424532 16 8 0 -2.203399 1.048629 -0.527579 17 8 0 -1.842129 -1.457928 -1.227660 18 1 0 -0.659381 2.175642 1.330659 19 1 0 -1.031945 0.313953 2.206402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472619 0.000000 4 C 2.871706 2.524944 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.043334 2.701399 2.137272 3.486302 4.662991 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497720 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781775 11 C 4.214192 3.777837 2.484993 1.344041 2.440663 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962440 3.469462 2.134173 14 H 4.874095 4.661718 3.486233 2.138135 2.701387 15 S 4.809720 3.923140 3.158955 3.610260 4.646102 16 O 5.250141 4.525356 3.462235 3.337304 4.383904 17 O 4.485072 3.746348 3.524043 4.168731 4.893064 18 H 4.917158 4.219421 2.773198 2.144649 3.453530 19 H 4.600439 3.453387 2.143344 2.773118 4.219826 6 7 8 9 10 6 C 0.000000 7 H 4.877977 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438959 2.491870 0.000000 10 C 4.220820 1.079898 4.574594 2.640992 0.000000 11 C 3.673394 4.021205 5.301099 4.656033 2.941441 12 H 2.130449 5.612301 4.305823 5.013165 4.658649 13 H 1.088584 5.936268 2.458469 4.305861 5.307094 14 H 4.042611 5.101950 5.933062 5.611746 4.022180 15 S 5.135181 3.215394 5.610869 4.142183 2.859863 16 O 5.192673 3.993786 6.180365 5.010198 3.311181 17 O 5.026655 3.607019 5.065324 3.793946 3.494095 18 H 4.601194 3.725047 6.000559 4.923747 2.701864 19 H 4.919795 1.801848 5.560724 3.721000 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636667 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.080834 2.436675 4.763531 0.000000 15 S 3.718453 5.307530 6.081626 4.505871 0.000000 16 O 2.984815 4.786992 6.101481 3.541041 1.410185 17 O 4.640633 5.656399 5.865627 5.422583 1.408231 18 H 1.081917 3.718514 5.561035 1.800595 3.445454 19 H 2.702638 4.922546 6.002750 3.725475 2.955743 16 17 18 19 16 O 0.000000 17 O 2.627443 0.000000 18 H 2.665933 4.598556 0.000000 19 H 3.063773 3.948258 2.090841 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): 1.4991359 0.7024948 0.6090730 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 331.1960653937 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 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) = -0.124709286779E-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 -0.000002934 -0.000015206 -0.000059433 2 6 -0.000054581 0.000036884 -0.000100858 3 6 0.000106272 0.000097464 0.000001741 4 6 0.000236888 0.000087226 0.000055181 5 6 0.000321805 0.000019570 0.000171343 6 6 0.000193390 -0.000038610 0.000122881 7 1 0.000005430 0.000019233 0.000004106 8 1 -0.000013716 0.000002734 -0.000010292 9 1 -0.000014871 0.000016637 -0.000022252 10 6 0.000141324 0.000183481 0.000063679 11 6 0.000272632 0.000132161 0.000013013 12 1 0.000036230 -0.000012360 0.000030367 13 1 0.000018002 -0.000009572 0.000019531 14 1 0.000030631 0.000005172 0.000008858 15 16 -0.000537285 -0.000312842 -0.000169564 16 8 -0.000675095 -0.000221653 0.000053102 17 8 -0.000109739 -0.000022920 -0.000182067 18 1 0.000023201 0.000015750 -0.000008560 19 1 0.000022416 0.000016850 0.000009224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675095 RMS 0.000157791 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015590122 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.90987 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532973 -1.203347 -0.276840 2 6 0 1.464235 -1.378619 0.524191 3 6 0 0.633283 -0.250352 0.977251 4 6 0 0.990454 1.100928 0.470077 5 6 0 2.187983 1.206646 -0.379973 6 6 0 2.910836 0.127593 -0.736612 7 1 0 -0.665709 -1.442879 2.184873 8 1 0 3.146704 -2.039929 -0.609037 9 1 0 1.169434 -2.369084 0.871382 10 6 0 -0.405127 -0.465780 1.806093 11 6 0 0.257076 2.194466 0.739510 12 1 0 2.455621 2.208745 -0.716479 13 1 0 3.790116 0.206324 -1.373560 14 1 0 0.499528 3.179307 0.366082 15 16 0 -2.207478 -0.362840 -0.426754 16 8 0 -2.223000 1.043541 -0.525754 17 8 0 -1.845301 -1.458849 -1.233166 18 1 0 -0.651509 2.182111 1.326773 19 1 0 -1.023233 0.322968 2.210219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457935 2.439458 2.875312 2.468065 1.346871 7 H 4.043387 2.701602 2.137253 3.486310 4.662829 8 H 1.089444 2.133598 3.469320 3.959657 3.392914 9 H 2.129928 1.090169 2.188079 3.497722 3.922903 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214002 3.777636 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.874003 4.661582 3.486255 2.138103 2.701642 15 S 4.816721 3.926522 3.170773 3.629558 4.667499 16 O 5.265904 4.534859 3.477288 3.364707 4.416403 17 O 4.488778 3.748035 3.534089 4.182702 4.909193 18 H 4.916689 4.218923 2.773037 2.144511 3.453582 19 H 4.600185 3.453344 2.143116 2.772769 4.219228 6 7 8 9 10 6 C 0.000000 7 H 4.877820 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439439 2.491903 0.000000 10 C 4.220551 1.079861 4.574528 2.641116 0.000000 11 C 3.673328 4.021305 5.300814 4.655725 2.941602 12 H 2.130451 5.612032 4.305853 5.013192 4.658362 13 H 1.088594 5.936051 2.458481 4.305864 5.306787 14 H 4.042684 5.101998 5.932860 5.611483 4.022274 15 S 5.151084 3.219336 5.613654 4.136871 2.871353 16 O 5.219165 3.994363 6.192612 5.010649 3.319671 17 O 5.038274 3.615892 5.064317 3.787648 3.506762 18 H 4.600968 3.725197 5.999951 4.923067 2.702181 19 H 4.919235 1.801855 5.560563 3.721211 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636988 0.000000 13 H 4.571668 2.494459 0.000000 14 H 1.080806 2.437259 4.763712 0.000000 15 S 3.738183 5.333055 6.098485 4.528054 0.000000 16 O 3.012689 4.825305 6.130030 3.573376 1.409947 17 O 4.653832 5.675926 5.877962 5.437674 1.408086 18 H 1.081924 3.718850 5.560897 1.800614 3.460155 19 H 2.702717 4.921802 6.002117 3.725360 2.970925 16 17 18 19 16 O 0.000000 17 O 2.627745 0.000000 18 H 2.682868 4.608147 0.000000 19 H 3.073143 3.963277 2.091666 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): 1.4983060 0.6983935 0.6054225 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 330.8952249908 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 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) = -0.125475954943E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 0.000002494 -0.000009372 -0.000051287 2 6 -0.000050906 0.000034282 -0.000099824 3 6 0.000094425 0.000087128 -0.000006604 4 6 0.000215134 0.000078639 0.000042352 5 6 0.000299605 0.000017720 0.000163930 6 6 0.000186567 -0.000036817 0.000124949 7 1 0.000004547 0.000017693 0.000002581 8 1 -0.000011941 0.000003624 -0.000009010 9 1 -0.000013379 0.000017612 -0.000022291 10 6 0.000125687 0.000165547 0.000048021 11 6 0.000238151 0.000115752 -0.000009077 12 1 0.000032906 -0.000013489 0.000029712 13 1 0.000016782 -0.000009333 0.000020593 14 1 0.000026666 0.000003969 0.000006367 15 16 -0.000494676 -0.000282803 -0.000138930 16 8 -0.000609057 -0.000207805 0.000068214 17 8 -0.000104821 -0.000010764 -0.000165728 18 1 0.000021045 0.000013799 -0.000011564 19 1 0.000020770 0.000014618 0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609057 RMS 0.000143867 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017892211 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.17562 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533112 -1.204497 -0.278781 2 6 0 1.462133 -1.377398 0.519734 3 6 0 0.637025 -0.246452 0.976908 4 6 0 0.999229 1.104349 0.471848 5 6 0 2.200826 1.207709 -0.372842 6 6 0 2.919467 0.126500 -0.731418 7 1 0 -0.663632 -1.435295 2.186339 8 1 0 3.142536 -2.042988 -0.614052 9 1 0 1.161129 -2.367761 0.861866 10 6 0 -0.399935 -0.458839 1.808156 11 6 0 0.267066 2.199265 0.738665 12 1 0 2.474839 2.209864 -0.703972 13 1 0 3.801545 0.203434 -1.364723 14 1 0 0.513737 3.183964 0.367713 15 16 0 -2.215443 -0.367872 -0.428700 16 8 0 -2.242351 1.038426 -0.523277 17 8 0 -1.848610 -1.459507 -1.238697 18 1 0 -0.644447 2.188310 1.321425 19 1 0 -1.014552 0.331851 2.213797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.043422 2.701814 2.137236 3.486313 4.662617 8 H 1.089436 2.133597 3.469334 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676149 2.443579 1.345870 2.487355 3.781282 11 C 4.213759 3.777385 2.484988 1.343911 2.440914 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394563 3.962300 3.469526 2.134173 14 H 4.873851 4.661393 3.486269 2.138070 2.701902 15 S 4.824022 3.929788 3.182302 3.648635 4.689244 16 O 5.281622 4.543928 3.491744 3.391528 4.448945 17 O 4.492878 3.749646 3.543838 4.196369 4.925615 18 H 4.916165 4.218372 2.772892 2.144393 3.453650 19 H 4.599917 3.453310 2.142904 2.772446 4.218589 6 7 8 9 10 6 C 0.000000 7 H 4.877613 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439975 2.491943 0.000000 10 C 4.220247 1.079826 4.574463 2.641282 0.000000 11 C 3.673245 4.021441 5.300460 4.655347 2.941805 12 H 2.130458 5.611692 4.305885 5.013215 4.658013 13 H 1.088603 5.935763 2.458498 4.305872 5.306429 14 H 4.042735 5.102073 5.932577 5.611145 4.022397 15 S 5.167527 3.222722 5.616787 4.131144 2.882337 16 O 5.245884 3.994204 6.204866 5.010430 3.327443 17 O 5.050476 3.624311 5.063810 3.780981 3.518992 18 H 4.600728 3.725447 5.999266 4.922304 2.702608 19 H 4.918634 1.801861 5.560393 3.721453 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.080779 2.437889 4.763882 0.000000 15 S 3.757097 5.359034 6.116099 4.549531 0.000000 16 O 3.039279 4.863826 6.159052 3.604611 1.409732 17 O 4.666118 5.695825 5.891138 5.451886 1.407952 18 H 1.081935 3.719226 5.560752 1.800634 3.473476 19 H 2.702923 4.920992 6.001424 3.725351 2.985722 16 17 18 19 16 O 0.000000 17 O 2.628027 0.000000 18 H 2.697862 4.616363 0.000000 19 H 3.081933 3.977981 2.092784 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): 1.4979771 0.6943272 0.6017732 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 330.6043848853 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 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) = -0.126176229959E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 0.000007462 -0.000003929 -0.000043907 2 6 -0.000046607 0.000031665 -0.000098787 3 6 0.000083937 0.000077393 -0.000013677 4 6 0.000194923 0.000071098 0.000030563 5 6 0.000278456 0.000016283 0.000157622 6 6 0.000179952 -0.000035448 0.000126689 7 1 0.000003878 0.000016234 0.000001363 8 1 -0.000010268 0.000004419 -0.000007890 9 1 -0.000011807 0.000018628 -0.000022345 10 6 0.000112350 0.000148807 0.000034975 11 6 0.000205955 0.000099908 -0.000029672 12 1 0.000029648 -0.000014653 0.000029242 13 1 0.000015379 -0.000009188 0.000021694 14 1 0.000022945 0.000002884 0.000004087 15 16 -0.000455989 -0.000254887 -0.000112399 16 8 -0.000548087 -0.000193946 0.000081446 17 8 -0.000100809 0.000000312 -0.000150559 18 1 0.000019382 0.000011881 -0.000014610 19 1 0.000019300 0.000012539 0.000006165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548087 RMS 0.000131309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020644526 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.44136 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533522 -1.205562 -0.280580 2 6 0 1.459988 -1.376179 0.514960 3 6 0 0.640654 -0.242645 0.976204 4 6 0 1.007860 1.107657 0.473266 5 6 0 2.213947 1.208760 -0.365381 6 6 0 2.928581 0.125476 -0.725666 7 1 0 -0.661688 -1.427881 2.187332 8 1 0 3.138744 -2.045879 -0.618847 9 1 0 1.152607 -2.366430 0.851709 10 6 0 -0.394869 -0.452051 1.809819 11 6 0 0.276447 2.203809 0.736758 12 1 0 2.494458 2.210958 -0.690845 13 1 0 3.813768 0.200669 -1.354842 14 1 0 0.527266 3.188329 0.368196 15 16 0 -2.223476 -0.372849 -0.430363 16 8 0 -2.261377 1.033317 -0.520110 17 8 0 -1.852078 -1.459882 -1.244242 18 1 0 -0.638334 2.194159 1.314428 19 1 0 -1.005903 0.340550 2.217138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472738 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.043437 2.702038 2.137220 3.486311 4.662348 8 H 1.089427 2.133597 3.469337 3.959567 3.392958 9 H 2.129934 1.090174 2.188163 3.497635 3.922975 10 C 3.676006 2.443598 1.345760 2.487310 3.780966 11 C 4.213452 3.777073 2.484979 1.343853 2.441053 12 H 3.441287 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.873629 4.661142 3.486275 2.138038 2.702170 15 S 4.831654 3.932965 3.193529 3.667421 4.711308 16 O 5.297265 4.552538 3.505541 3.417636 4.481433 17 O 4.497423 3.751211 3.553275 4.209672 4.942327 18 H 4.915570 4.217751 2.772763 2.144293 3.453734 19 H 4.599630 3.453287 2.142705 2.772145 4.217894 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184116 4.764436 0.000000 9 H 3.442643 2.440580 2.491993 0.000000 10 C 4.219898 1.079793 4.574399 2.641497 0.000000 11 C 3.673141 4.021620 5.300024 4.654885 2.942060 12 H 2.130471 5.611266 4.305920 5.013234 4.657590 13 H 1.088611 5.935392 2.458520 4.305884 5.306011 14 H 4.042761 5.102182 5.932201 5.610720 4.022558 15 S 5.184517 3.225616 5.620317 4.125047 2.892835 16 O 5.272769 3.993336 6.217114 5.009536 3.334477 17 O 5.063297 3.632320 5.063874 3.773987 3.530789 18 H 4.600469 3.725812 5.998482 4.921438 2.703167 19 H 4.917979 1.801865 5.560212 3.721734 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.080753 2.438580 4.764039 0.000000 15 S 3.775043 5.385426 6.134485 4.570149 0.000000 16 O 3.064363 4.902444 6.188495 3.634514 1.409536 17 O 4.677350 5.716090 5.905207 5.465079 1.407827 18 H 1.081952 3.719650 5.560595 1.800654 3.485182 19 H 2.703273 4.920095 6.000654 3.725459 3.000114 16 17 18 19 16 O 0.000000 17 O 2.628294 0.000000 18 H 2.710599 4.622983 0.000000 19 H 3.090092 3.992333 2.094245 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): 1.4981731 0.6903007 0.5981346 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 330.3243380168 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 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) = -0.126817065114E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 0.000012010 0.000001144 -0.000037136 2 6 -0.000041754 0.000029038 -0.000097877 3 6 0.000074651 0.000068272 -0.000019696 4 6 0.000176146 0.000064772 0.000019676 5 6 0.000258278 0.000015269 0.000152397 6 6 0.000173691 -0.000034470 0.000128266 7 1 0.000003382 0.000014839 0.000000406 8 1 -0.000008685 0.000005110 -0.000006917 9 1 -0.000010175 0.000019676 -0.000022434 10 6 0.000101033 0.000133231 0.000024126 11 6 0.000176085 0.000084433 -0.000048972 12 1 0.000026441 -0.000015838 0.000028948 13 1 0.000013784 -0.000009131 0.000022877 14 1 0.000019469 0.000001911 0.000001991 15 16 -0.000420965 -0.000229112 -0.000089336 16 8 -0.000492048 -0.000180182 0.000093081 17 8 -0.000097620 0.000010446 -0.000136575 18 1 0.000018290 0.000009971 -0.000017731 19 1 0.000017988 0.000010620 0.000004908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492048 RMS 0.000120069 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023939784 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.70709 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534238 -1.206534 -0.282223 2 6 0 1.457830 -1.374977 0.509862 3 6 0 0.644166 -0.238961 0.975132 4 6 0 1.016296 1.110826 0.474295 5 6 0 2.227316 1.209795 -0.357569 6 6 0 2.938184 0.124535 -0.719322 7 1 0 -0.659825 -1.420685 2.187885 8 1 0 3.135388 -2.048579 -0.623410 9 1 0 1.143918 -2.365105 0.840896 10 6 0 -0.389912 -0.445463 1.811094 11 6 0 0.285112 2.208043 0.733677 12 1 0 2.514430 2.212031 -0.677058 13 1 0 3.826805 0.198056 -1.343851 14 1 0 0.539977 3.192354 0.367412 15 16 0 -2.231569 -0.377737 -0.431736 16 8 0 -2.279985 1.028254 -0.516216 17 8 0 -1.855726 -1.459947 -1.249788 18 1 0 -0.633314 2.199568 1.305598 19 1 0 -0.997289 0.349003 2.220243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875035 2.468025 1.346844 7 H 4.043431 2.702279 2.137202 3.486305 4.662011 8 H 1.089417 2.133599 3.469329 3.959463 3.392974 9 H 2.129947 1.090173 2.188209 3.497539 3.923007 10 C 3.675848 2.443635 1.345657 2.487265 3.780591 11 C 4.213070 3.776691 2.484965 1.343799 2.441203 12 H 3.441348 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.873327 4.660822 3.486274 2.138005 2.702452 15 S 4.839646 3.936085 3.204432 3.685830 4.733647 16 O 5.312794 4.560660 3.518610 3.442877 4.513744 17 O 4.502464 3.752765 3.562377 4.222540 4.959316 18 H 4.914884 4.217043 2.772650 2.144210 3.453835 19 H 4.599317 3.453277 2.142517 2.771865 4.217127 6 7 8 9 10 6 C 0.000000 7 H 4.877010 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442670 2.441270 2.492054 0.000000 10 C 4.219494 1.079760 4.574334 2.641770 0.000000 11 C 3.673011 4.021853 5.299490 4.654324 2.942377 12 H 2.130492 5.610741 4.305957 5.013249 4.657079 13 H 1.088618 5.934924 2.458549 4.305903 5.305516 14 H 4.042759 5.102331 5.931717 5.610195 4.022764 15 S 5.202051 3.228085 5.624294 4.118633 2.902856 16 O 5.299741 3.991790 6.229338 5.007969 3.340747 17 O 5.076766 3.639961 5.064588 3.766714 3.542144 18 H 4.600180 3.726308 5.997578 4.920442 2.703879 19 H 4.917253 1.801867 5.560017 3.722063 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.080729 2.439347 4.764187 0.000000 15 S 3.791851 5.412171 6.153649 4.589734 0.000000 16 O 3.087694 4.941013 6.218287 3.662829 1.409359 17 O 4.687374 5.736698 5.920218 5.477101 1.407709 18 H 1.081975 3.720130 5.560421 1.800675 3.495032 19 H 2.703787 4.919085 5.999786 3.725697 3.014065 16 17 18 19 16 O 0.000000 17 O 2.628549 0.000000 18 H 2.720755 4.627779 0.000000 19 H 3.097563 4.006286 2.096103 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): 1.4989193 0.6863212 0.5945188 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 330.0560723970 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 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) = -0.127405275214E-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000016183 0.000005865 -0.000030835 2 6 -0.000036437 0.000026419 -0.000097193 3 6 0.000066462 0.000059770 -0.000024849 4 6 0.000158656 0.000059839 0.000009607 5 6 0.000239007 0.000014687 0.000148245 6 6 0.000167866 -0.000033842 0.000129774 7 1 0.000003031 0.000013496 -0.000000332 8 1 -0.000007178 0.000005689 -0.000006068 9 1 -0.000008491 0.000020741 -0.000022567 10 6 0.000091452 0.000118794 0.000015100 11 6 0.000148629 0.000069108 -0.000067150 12 1 0.000023291 -0.000017018 0.000028821 13 1 0.000011989 -0.000009153 0.000024169 14 1 0.000016243 0.000001037 0.000000042 15 16 -0.000389406 -0.000205508 -0.000069184 16 8 -0.000440784 -0.000166563 0.000103381 17 8 -0.000095169 0.000019723 -0.000123802 18 1 0.000017841 0.000008049 -0.000020961 19 1 0.000016814 0.000008867 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440784 RMS 0.000110115 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027873354 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.97281 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535293 -1.207403 -0.283694 2 6 0 1.455692 -1.373805 0.504443 3 6 0 0.647554 -0.235438 0.973682 4 6 0 1.024480 1.113824 0.474900 5 6 0 2.240890 1.210815 -0.349395 6 6 0 2.948273 0.123690 -0.712354 7 1 0 -0.657991 -1.413765 2.188033 8 1 0 3.132532 -2.051063 -0.627721 9 1 0 1.135124 -2.363804 0.829421 10 6 0 -0.385052 -0.439131 1.811992 11 6 0 0.292948 2.211909 0.729315 12 1 0 2.534681 2.213087 -0.662583 13 1 0 3.840658 0.195627 -1.331690 14 1 0 0.551726 3.195986 0.365243 15 16 0 -2.239707 -0.382502 -0.432805 16 8 0 -2.298070 1.023284 -0.511562 17 8 0 -1.859573 -1.459678 -1.255315 18 1 0 -0.629521 2.204444 1.294764 19 1 0 -0.988722 0.357143 2.223107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436960 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 4.043401 2.702542 2.137183 3.486293 4.661596 8 H 1.089408 2.133604 3.469308 3.959313 3.392984 9 H 2.129968 1.090171 2.188259 3.497402 3.923039 10 C 3.675671 2.443694 1.345559 2.487220 3.780144 11 C 4.212600 3.776227 2.484949 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.872935 4.660422 3.486267 2.137972 2.702755 15 S 4.848023 3.939173 3.214982 3.703759 4.756192 16 O 5.328160 4.568264 3.530869 3.467080 4.545726 17 O 4.508053 3.754344 3.571117 4.234893 4.976547 18 H 4.914090 4.216229 2.772551 2.144142 3.453956 19 H 4.598972 3.453281 2.142338 2.771601 4.216268 6 7 8 9 10 6 C 0.000000 7 H 4.876593 0.000000 8 H 2.184184 4.764734 0.000000 9 H 3.442704 2.442061 2.492130 0.000000 10 C 4.219022 1.079729 4.574267 2.642110 0.000000 11 C 3.672850 4.022146 5.298841 4.653648 2.942769 12 H 2.130521 5.610100 4.305997 5.013260 4.656460 13 H 1.088624 5.934344 2.458583 4.305927 5.304930 14 H 4.042729 5.102528 5.931109 5.609553 4.023024 15 S 5.220107 3.230189 5.628768 4.111965 2.912399 16 O 5.326698 3.989597 6.241517 5.005739 3.346222 17 O 5.090898 3.647267 5.066035 3.759226 3.553041 18 H 4.599856 3.726953 5.996526 4.919289 2.704770 19 H 4.916438 1.801868 5.559803 3.722450 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638702 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.080705 2.440210 4.764327 0.000000 15 S 3.807339 5.439178 6.173578 4.608097 0.000000 16 O 3.109016 4.979349 6.248328 3.689277 1.409199 17 O 4.696026 5.757604 5.936203 5.487785 1.407599 18 H 1.082006 3.720679 5.560225 1.800698 3.502782 19 H 2.704487 4.917937 5.998798 3.726080 3.027525 16 17 18 19 16 O 0.000000 17 O 2.628793 0.000000 18 H 2.728005 4.630521 0.000000 19 H 3.104280 4.019781 2.098420 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): 1.5002403 0.6823992 0.5909405 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 329.8007654382 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000083 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) = -0.127947564814E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000019984 0.000010220 -0.000024896 2 6 -0.000030683 0.000023811 -0.000096808 3 6 0.000059232 0.000051927 -0.000029289 4 6 0.000142337 0.000056483 0.000000293 5 6 0.000220578 0.000014532 0.000145128 6 6 0.000162559 -0.000033483 0.000131316 7 1 0.000002790 0.000012193 -0.000000893 8 1 -0.000005737 0.000006139 -0.000005319 9 1 -0.000006775 0.000021785 -0.000022738 10 6 0.000083363 0.000105470 0.000007553 11 6 0.000123682 0.000053719 -0.000084353 12 1 0.000020193 -0.000018155 0.000028833 13 1 0.000009993 -0.000009237 0.000025589 14 1 0.000013272 0.000000252 -0.000001781 15 16 -0.000361138 -0.000184055 -0.000051522 16 8 -0.000394106 -0.000153207 0.000112605 17 8 -0.000093394 0.000028238 -0.000112227 18 1 0.000018095 0.000006081 -0.000024317 19 1 0.000015758 0.000007288 0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394106 RMS 0.000101424 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032537232 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.23851 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536722 -1.208161 -0.284975 2 6 0 1.453611 -1.372681 0.498710 3 6 0 0.650809 -0.232113 0.971849 4 6 0 1.032347 1.116620 0.475045 5 6 0 2.254606 1.211818 -0.340858 6 6 0 2.958831 0.122957 -0.704741 7 1 0 -0.656142 -1.407181 2.187808 8 1 0 3.130245 -2.053302 -0.631751 9 1 0 1.126299 -2.362545 0.817297 10 6 0 -0.380281 -0.433113 1.812520 11 6 0 0.299847 2.215345 0.723578 12 1 0 2.555109 2.214130 -0.647417 13 1 0 3.855309 0.193416 -1.318317 14 1 0 0.562368 3.199171 0.361580 15 16 0 -2.247865 -0.387103 -0.433560 16 8 0 -2.315512 1.018457 -0.506125 17 8 0 -1.863631 -1.459052 -1.260804 18 1 0 -0.627075 2.208689 1.281784 19 1 0 -0.980224 0.364896 2.225719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472836 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437009 2.833037 2.525926 1.472644 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 4.043346 2.702832 2.137162 3.486276 4.661090 8 H 1.089397 2.133610 3.469274 3.959113 3.392988 9 H 2.129999 1.090166 2.188313 3.497220 3.923069 10 C 3.675472 2.443777 1.345465 2.487173 3.779612 11 C 4.212029 3.775668 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961660 3.469520 2.134202 14 H 4.872442 4.659930 3.486253 2.137938 2.703084 15 S 4.856798 3.942260 3.225137 3.721094 4.778848 16 O 5.343305 4.575316 3.542230 3.490056 4.577192 17 O 4.514233 3.755988 3.579459 4.246639 4.993969 18 H 4.913166 4.215289 2.772465 2.144090 3.454099 19 H 4.598587 3.453301 2.142167 2.771351 4.215296 6 7 8 9 10 6 C 0.000000 7 H 4.876084 0.000000 8 H 2.184219 4.764884 0.000000 9 H 3.442745 2.442973 2.492223 0.000000 10 C 4.218470 1.079698 4.574196 2.642529 0.000000 11 C 3.672653 4.022509 5.298058 4.652836 2.943247 12 H 2.130559 5.609325 4.306042 5.013266 4.655717 13 H 1.088629 5.933634 2.458624 4.305958 5.304235 14 H 4.042669 5.102779 5.930361 5.608777 4.023345 15 S 5.238643 3.231983 5.633788 4.105118 2.921449 16 O 5.353509 3.986791 6.253619 5.002867 3.350864 17 O 5.105693 3.654264 5.068298 3.751598 3.563453 18 H 4.599486 3.727766 5.995301 4.917951 2.705865 19 H 4.915515 1.801867 5.559566 3.722906 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639287 0.000000 13 H 4.571525 2.494777 0.000000 14 H 1.080682 2.441188 4.764460 0.000000 15 S 3.821327 5.466325 6.194233 4.625043 0.000000 16 O 3.128068 5.017225 6.278485 3.713573 1.409057 17 O 4.703148 5.778735 5.953170 5.496967 1.407494 18 H 1.082045 3.721308 5.560001 1.800723 3.508205 19 H 2.705396 4.916620 5.997664 3.726623 3.040425 16 17 18 19 16 O 0.000000 17 O 2.629027 0.000000 18 H 2.732049 4.630998 0.000000 19 H 3.110162 4.032745 2.101261 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): 1.5021567 0.6785482 0.5874177 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 329.5597447454 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 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) = -0.128450512393E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000023440 0.000014170 -0.000019193 2 6 -0.000024545 0.000021244 -0.000096751 3 6 0.000052869 0.000044782 -0.000033168 4 6 0.000127023 0.000054814 -0.000008333 5 6 0.000202952 0.000014774 0.000142989 6 6 0.000157807 -0.000033265 0.000132927 7 1 0.000002636 0.000010926 -0.000001309 8 1 -0.000004364 0.000006449 -0.000004656 9 1 -0.000005048 0.000022748 -0.000022932 10 6 0.000076510 0.000093218 0.000001174 11 6 0.000101344 0.000038084 -0.000100683 12 1 0.000017171 -0.000019193 0.000028952 13 1 0.000007800 -0.000009357 0.000027134 14 1 0.000010572 -0.000000467 -0.000003499 15 16 -0.000336021 -0.000164700 -0.000035971 16 8 -0.000351787 -0.000140224 0.000120992 17 8 -0.000092224 0.000036054 -0.000101848 18 1 0.000019072 0.000004048 -0.000027788 19 1 0.000014793 0.000005894 0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351787 RMS 0.000093971 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037975701 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.50420 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538553 -1.208797 -0.286042 2 6 0 1.451628 -1.371619 0.492685 3 6 0 0.653920 -0.229026 0.969632 4 6 0 1.039832 1.119182 0.474701 5 6 0 2.268385 1.212802 -0.331973 6 6 0 2.969820 0.122353 -0.696476 7 1 0 -0.654240 -1.400998 2.187237 8 1 0 3.128598 -2.055268 -0.635466 9 1 0 1.117532 -2.361346 0.804558 10 6 0 -0.375603 -0.427471 1.812682 11 6 0 0.305713 2.218292 0.716397 12 1 0 2.575583 2.215164 -0.631582 13 1 0 3.870710 0.191457 -1.303717 14 1 0 0.571769 3.201857 0.356342 15 16 0 -2.256014 -0.391502 -0.433994 16 8 0 -2.332183 1.013824 -0.499895 17 8 0 -1.867910 -1.458048 -1.266229 18 1 0 -0.626064 2.212207 1.266562 19 1 0 -0.971833 0.372189 2.228058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437057 2.833087 2.525775 1.472695 0.000000 6 C 1.458222 2.439460 2.874504 2.467829 1.346830 7 H 4.043263 2.703155 2.137139 3.486253 4.660483 8 H 1.089386 2.133619 3.469226 3.958857 3.392986 9 H 2.130041 1.090158 2.188372 3.496987 3.923098 10 C 3.675244 2.443887 1.345375 2.487124 3.778983 11 C 4.211342 3.775001 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497247 2.187137 1.090351 13 H 2.184266 3.394440 3.961396 3.469484 2.134216 14 H 4.871835 4.659337 3.486235 2.137902 2.703447 15 S 4.865977 3.945373 3.234854 3.737712 4.801498 16 O 5.358157 4.581788 3.552604 3.511613 4.607930 17 O 4.521041 3.757737 3.587366 4.257689 5.011508 18 H 4.912092 4.214202 2.772390 2.144051 3.454267 19 H 4.598155 3.453339 2.142002 2.771111 4.214191 6 7 8 9 10 6 C 0.000000 7 H 4.875470 0.000000 8 H 2.184255 4.765038 0.000000 9 H 3.442795 2.444023 2.492336 0.000000 10 C 4.217824 1.079669 4.574121 2.643036 0.000000 11 C 3.672416 4.022951 5.297125 4.651871 2.943823 12 H 2.130608 5.608397 4.306092 5.013267 4.654830 13 H 1.088632 5.932777 2.458671 4.305997 5.303413 14 H 4.042576 5.103091 5.929454 5.607850 4.023737 15 S 5.257593 3.233514 5.639393 4.098183 2.929981 16 O 5.380018 3.983408 6.265608 4.999390 3.354631 17 O 5.121125 3.660967 5.071452 3.743924 3.573341 18 H 4.599064 3.728765 5.993875 4.916397 2.707190 19 H 4.914463 1.801866 5.559303 3.723441 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639956 0.000000 13 H 4.571447 2.494897 0.000000 14 H 1.080660 2.442300 4.764590 0.000000 15 S 3.833649 5.493457 6.215545 4.640389 0.000000 16 O 3.144615 5.054377 6.308589 3.735447 1.408931 17 O 4.708601 5.799991 5.971100 5.504497 1.407396 18 H 1.082093 3.722029 5.559743 1.800752 3.511115 19 H 2.706537 4.915105 5.996359 3.727338 3.052681 16 17 18 19 16 O 0.000000 17 O 2.629253 0.000000 18 H 2.732643 4.629038 0.000000 19 H 3.115121 4.045092 2.104685 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): 1.5046815 0.6747845 0.5839701 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 329.3343938467 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 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) = -0.128920506305E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000026577 0.000017667 -0.000013645 2 6 -0.000018070 0.000018729 -0.000096999 3 6 0.000047268 0.000038362 -0.000036618 4 6 0.000112579 0.000054864 -0.000016292 5 6 0.000186141 0.000015358 0.000141698 6 6 0.000153605 -0.000033031 0.000134627 7 1 0.000002543 0.000009693 -0.000001622 8 1 -0.000003055 0.000006607 -0.000004048 9 1 -0.000003345 0.000023560 -0.000023119 10 6 0.000070659 0.000081993 -0.000004322 11 6 0.000081693 0.000022105 -0.000116202 12 1 0.000014258 -0.000020065 0.000029131 13 1 0.000005448 -0.000009479 0.000028773 14 1 0.000008153 -0.000001140 -0.000005125 15 16 -0.000313906 -0.000147327 -0.000022213 16 8 -0.000313566 -0.000127748 0.000128753 17 8 -0.000091601 0.000043214 -0.000092648 18 1 0.000020728 0.000001940 -0.000031329 19 1 0.000013891 0.000004698 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313906 RMS 0.000087725 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044340769 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.76987 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540809 -1.209304 -0.286873 2 6 0 1.449787 -1.370635 0.486402 3 6 0 0.656875 -0.226213 0.967036 4 6 0 1.046872 1.121484 0.473847 5 6 0 2.282130 1.213767 -0.322771 6 6 0 2.981185 0.121893 -0.687572 7 1 0 -0.652259 -1.395274 2.186343 8 1 0 3.127653 -2.056937 -0.638825 9 1 0 1.108925 -2.360225 0.791268 10 6 0 -0.371029 -0.422260 1.812479 11 6 0 0.310477 2.220698 0.707743 12 1 0 2.595947 2.216193 -0.615136 13 1 0 3.886781 0.189781 -1.287914 14 1 0 0.579824 3.203999 0.349485 15 16 0 -2.264117 -0.395659 -0.434101 16 8 0 -2.347956 1.009437 -0.492880 17 8 0 -1.872408 -1.456657 -1.271565 18 1 0 -0.626530 2.214917 1.249071 19 1 0 -0.963599 0.378951 2.230096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871082 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874251 2.467720 1.346828 7 H 4.043151 2.703517 2.137112 3.486225 4.659764 8 H 1.089375 2.133631 3.469162 3.958541 3.392978 9 H 2.130094 1.090146 2.188436 3.496699 3.923126 10 C 3.674986 2.444027 1.345286 2.487071 3.778245 11 C 4.210529 3.774214 2.484874 1.343599 2.441984 12 H 3.441631 3.923315 3.496944 2.187213 1.090328 13 H 2.184298 3.394412 3.961078 3.469431 2.134233 14 H 4.871104 4.658633 3.486210 2.137866 2.703849 15 S 4.875553 3.948543 3.244086 3.753498 4.824004 16 O 5.372641 4.587656 3.561909 3.531568 4.637713 17 O 4.528498 3.759632 3.594803 4.267959 5.029072 18 H 4.910850 4.212949 2.772325 2.144025 3.454460 19 H 4.597669 3.453397 2.141840 2.770877 4.212933 6 7 8 9 10 6 C 0.000000 7 H 4.874741 0.000000 8 H 2.184291 4.765198 0.000000 9 H 3.442853 2.445227 2.492472 0.000000 10 C 4.217072 1.079640 4.574040 2.643642 0.000000 11 C 3.672134 4.023478 5.296025 4.650736 2.944506 12 H 2.130668 5.607301 4.306148 5.013263 4.653782 13 H 1.088634 5.931758 2.458725 4.306044 5.302450 14 H 4.042450 5.103469 5.928376 5.606756 4.024205 15 S 5.276865 3.234817 5.645613 4.091267 2.937960 16 O 5.406050 3.979479 6.277439 4.995366 3.357480 17 O 5.137142 3.667378 5.075560 3.736317 3.582659 18 H 4.598580 3.729962 5.992226 4.914602 2.708765 19 H 4.913266 1.801866 5.559011 3.724066 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640720 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.080638 2.443564 4.764720 0.000000 15 S 3.844173 5.520396 6.237410 4.653982 0.000000 16 O 3.158467 5.090518 6.338443 3.754674 1.408821 17 O 4.712281 5.821248 5.989932 5.510260 1.407303 18 H 1.082152 3.722852 5.559447 1.800786 3.511390 19 H 2.707925 4.913366 5.994861 3.728237 3.064198 16 17 18 19 16 O 0.000000 17 O 2.629470 0.000000 18 H 2.729630 4.624530 0.000000 19 H 3.119063 4.056726 2.108743 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): 1.5078163 0.6711255 0.5806186 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 329.1260060839 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 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) = -0.129363633017E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 0.000029440 0.000020648 -0.000008185 2 6 -0.000011352 0.000016315 -0.000097481 3 6 0.000042373 0.000032671 -0.000039749 4 6 0.000098898 0.000056475 -0.000023618 5 6 0.000170179 0.000016181 0.000141076 6 6 0.000149943 -0.000032588 0.000136425 7 1 0.000002496 0.000008503 -0.000001856 8 1 -0.000001816 0.000006612 -0.000003478 9 1 -0.000001701 0.000024139 -0.000023265 10 6 0.000065557 0.000071727 -0.000009209 11 6 0.000064746 0.000005838 -0.000130902 12 1 0.000011497 -0.000020695 0.000029302 13 1 0.000003001 -0.000009558 0.000030450 14 1 0.000006018 -0.000001795 -0.000006676 15 16 -0.000294645 -0.000131759 -0.000009989 16 8 -0.000279142 -0.000115970 0.000136061 17 8 -0.000091461 0.000049786 -0.000084578 18 1 0.000022954 -0.000000228 -0.000034839 19 1 0.000013014 0.000003701 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294645 RMS 0.000082640 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051160529 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.03553 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543504 -1.209673 -0.287446 2 6 0 1.448132 -1.369743 0.479910 3 6 0 0.659663 -0.223704 0.964076 4 6 0 1.053415 1.123503 0.472475 5 6 0 2.295735 1.214714 -0.313303 6 6 0 2.992851 0.121588 -0.678062 7 1 0 -0.650192 -1.390062 2.185143 8 1 0 3.127463 -2.058287 -0.641785 9 1 0 1.100583 -2.359198 0.777520 10 6 0 -0.366581 -0.417528 1.811906 11 6 0 0.314107 2.222524 0.697634 12 1 0 2.616028 2.217222 -0.598168 13 1 0 3.903413 0.188413 -1.270967 14 1 0 0.586472 3.205567 0.341016 15 16 0 -2.272140 -0.399543 -0.433884 16 8 0 -2.362717 1.005337 -0.485105 17 8 0 -1.877120 -1.454875 -1.276787 18 1 0 -0.628459 2.216754 1.229365 19 1 0 -0.955586 0.385124 2.231789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524308 1.487171 0.000000 5 C 2.437152 2.833202 2.525366 1.472794 0.000000 6 C 1.458338 2.439493 2.873954 2.467586 1.346827 7 H 4.043010 2.703923 2.137081 3.486190 4.658924 8 H 1.089362 2.133646 3.469081 3.958161 3.392964 9 H 2.130160 1.090131 2.188504 3.496353 3.923153 10 C 3.674693 2.444200 1.345199 2.487015 3.777387 11 C 4.209580 3.773300 2.484840 1.343547 2.442237 12 H 3.441717 3.923333 3.496582 2.187294 1.090302 13 H 2.184333 3.394381 3.960703 3.469361 2.134254 14 H 4.870244 4.657811 3.486181 2.137828 2.704295 15 S 4.885507 3.951801 3.252795 3.768351 4.846219 16 O 5.386682 4.592911 3.570077 3.549772 4.666319 17 O 4.536610 3.761720 3.601738 4.277381 5.046555 18 H 4.909426 4.211516 2.772268 2.144010 3.454680 19 H 4.597124 3.453477 2.141681 2.770646 4.211508 6 7 8 9 10 6 C 0.000000 7 H 4.873889 0.000000 8 H 2.184329 4.765367 0.000000 9 H 3.442920 2.446598 2.492632 0.000000 10 C 4.216204 1.079613 4.573952 2.644354 0.000000 11 C 3.671803 4.024094 5.294748 4.649420 2.945304 12 H 2.130741 5.606024 4.306210 5.013253 4.652560 13 H 1.088634 5.930564 2.458786 4.306097 5.301332 14 H 4.042290 5.103915 5.927115 5.605485 4.024754 15 S 5.296351 3.235915 5.652465 4.084483 2.945344 16 O 5.431423 3.975035 6.289071 4.990868 3.359370 17 O 5.153671 3.673488 5.080668 3.728899 3.591357 18 H 4.598031 3.731368 5.990336 4.912544 2.710604 19 H 4.911909 1.801868 5.558685 3.724787 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641584 0.000000 13 H 4.571226 2.495212 0.000000 14 H 1.080617 2.444993 4.764851 0.000000 15 S 3.852822 5.546947 6.259700 4.665720 0.000000 16 O 3.169512 5.125363 6.367835 3.771101 1.408728 17 O 4.714136 5.842362 6.009575 5.514190 1.407215 18 H 1.082221 3.723784 5.559108 1.800825 3.509001 19 H 2.709574 4.911381 5.993152 3.729325 3.074870 16 17 18 19 16 O 0.000000 17 O 2.629678 0.000000 18 H 2.722975 4.617446 0.000000 19 H 3.121890 4.067546 2.113465 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): 1.5115500 0.6675879 0.5773825 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 328.9356123997 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 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) = -0.129785526221E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 0.000032094 0.000023059 -0.000002748 2 6 -0.000004470 0.000014027 -0.000098067 3 6 0.000038115 0.000027707 -0.000042682 4 6 0.000085945 0.000059313 -0.000030335 5 6 0.000155149 0.000017118 0.000140861 6 6 0.000146754 -0.000031755 0.000138273 7 1 0.000002473 0.000007364 -0.000002053 8 1 -0.000000658 0.000006471 -0.000002920 9 1 -0.000000159 0.000024409 -0.000023328 10 6 0.000060973 0.000062335 -0.000013721 11 6 0.000050431 -0.000010489 -0.000144717 12 1 0.000008952 -0.000021020 0.000029405 13 1 0.000000549 -0.000009553 0.000032089 14 1 0.000004175 -0.000002447 -0.000008141 15 16 -0.000278058 -0.000117772 0.000000975 16 8 -0.000248219 -0.000105022 0.000143007 17 8 -0.000091735 0.000055762 -0.000077612 18 1 0.000025555 -0.000002412 -0.000038180 19 1 0.000012135 0.000002906 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278058 RMS 0.000078638 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058187052 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.30120 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546642 -1.209901 -0.287738 2 6 0 1.446706 -1.368950 0.473266 3 6 0 0.662276 -0.221517 0.960771 4 6 0 1.059425 1.125228 0.470590 5 6 0 2.309093 1.215643 -0.303631 6 6 0 3.004737 0.121448 -0.668000 7 1 0 -0.648045 -1.385397 2.183641 8 1 0 3.128067 -2.059306 -0.644300 9 1 0 1.092614 -2.358277 0.763427 10 6 0 -0.362288 -0.413310 1.810955 11 6 0 0.316617 2.223749 0.686139 12 1 0 2.635653 2.218255 -0.580798 13 1 0 3.920474 0.187372 -1.252976 14 1 0 0.591705 3.206546 0.330997 15 16 0 -2.280047 -0.403131 -0.433353 16 8 0 -2.376383 1.001555 -0.476617 17 8 0 -1.882032 -1.452711 -1.281873 18 1 0 -0.631771 2.217683 1.207580 19 1 0 -0.947869 0.390668 2.233084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870488 2.524067 1.487188 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873611 2.467427 1.346828 7 H 4.042838 2.704374 2.137047 3.486149 4.657961 8 H 1.089349 2.133664 3.468983 3.957716 3.392944 9 H 2.130238 1.090111 2.188578 3.495949 3.923179 10 C 3.674363 2.444406 1.345113 2.486954 3.776406 11 C 4.208491 3.772254 2.484800 1.343494 2.442516 12 H 3.441810 3.923351 3.496161 2.187378 1.090272 13 H 2.184370 3.394345 3.960268 3.469273 2.134279 14 H 4.869252 4.656869 3.486146 2.137787 2.704787 15 S 4.895816 3.955180 3.260955 3.782204 4.868004 16 O 5.400221 4.597562 3.577071 3.566129 4.693554 17 O 4.545373 3.764044 3.608157 4.285915 5.063853 18 H 4.907812 4.209895 2.772214 2.144005 3.454928 19 H 4.596517 3.453578 2.141523 2.770413 4.209906 6 7 8 9 10 6 C 0.000000 7 H 4.872910 0.000000 8 H 2.184368 4.765546 0.000000 9 H 3.442997 2.448142 2.492819 0.000000 10 C 4.215215 1.079586 4.573856 2.645175 0.000000 11 C 3.671423 4.024801 5.293287 4.647914 2.946218 12 H 2.130828 5.604561 4.306279 5.013238 4.651157 13 H 1.088632 5.929192 2.458853 4.306158 5.300051 14 H 4.042096 5.104431 5.925668 5.604030 4.025386 15 S 5.315937 3.236809 5.659957 4.077955 2.952087 16 O 5.455975 3.970096 6.300473 4.985992 3.360269 17 O 5.170622 3.679272 5.086802 3.721803 3.599384 18 H 4.597411 3.732981 5.988195 4.910212 2.712712 19 H 4.910382 1.801873 5.558324 3.725609 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642553 0.000000 13 H 4.571082 2.495411 0.000000 14 H 1.080596 2.446592 4.764985 0.000000 15 S 3.859589 5.572927 6.282272 4.675571 0.000000 16 O 3.177737 5.158655 6.396565 3.784676 1.408651 17 O 4.714180 5.863189 6.029908 5.516286 1.407132 18 H 1.082302 3.724829 5.558726 1.800872 3.504019 19 H 2.711485 4.909138 5.991219 3.730602 3.084591 16 17 18 19 16 O 0.000000 17 O 2.629875 0.000000 18 H 2.712777 4.607855 0.000000 19 H 3.123510 4.077454 2.118858 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): 1.5158580 0.6641849 0.5742773 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 328.7637887299 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 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) = -0.130191194995E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 0.000034620 0.000024870 0.000002681 2 6 0.000002473 0.000011900 -0.000098594 3 6 0.000034450 0.000023420 -0.000045499 4 6 0.000073751 0.000062886 -0.000036482 5 6 0.000141156 0.000018024 0.000140757 6 6 0.000143943 -0.000030388 0.000140097 7 1 0.000002452 0.000006288 -0.000002243 8 1 0.000000417 0.000006207 -0.000002348 9 1 0.000001247 0.000024323 -0.000023272 10 6 0.000056681 0.000053728 -0.000018067 11 6 0.000038600 -0.000026469 -0.000157477 12 1 0.000006679 -0.000020997 0.000029382 13 1 -0.000001803 -0.000009428 0.000033607 14 1 0.000002609 -0.000003107 -0.000009511 15 16 -0.000263908 -0.000105110 0.000010835 16 8 -0.000220503 -0.000095121 0.000149609 17 8 -0.000092385 0.000061208 -0.000071625 18 1 0.000028296 -0.000004542 -0.000041179 19 1 0.000011226 0.000002308 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263908 RMS 0.000075603 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064899076 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.56686 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550221 -1.209986 -0.287729 2 6 0 1.445546 -1.368261 0.466536 3 6 0 0.664711 -0.219663 0.957144 4 6 0 1.064887 1.126655 0.468214 5 6 0 2.322110 1.216557 -0.293828 6 6 0 3.016754 0.121477 -0.657451 7 1 0 -0.645846 -1.381296 2.181832 8 1 0 3.129488 -2.059992 -0.646325 9 1 0 1.085118 -2.357467 0.749119 10 6 0 -0.358187 -0.409619 1.809609 11 6 0 0.318066 2.224376 0.673375 12 1 0 2.654667 2.219297 -0.563162 13 1 0 3.937825 0.186666 -1.234068 14 1 0 0.595576 3.206943 0.319545 15 16 0 -2.287815 -0.406415 -0.432523 16 8 0 -2.388911 0.998108 -0.467478 17 8 0 -1.887132 -1.450185 -1.286807 18 1 0 -0.636327 2.217704 1.183928 19 1 0 -0.940525 0.395566 2.233918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870115 2.523789 1.487201 0.000000 5 C 2.437249 2.833338 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 4.042638 2.704871 2.137009 3.486102 4.656876 8 H 1.089335 2.133685 3.468869 3.957208 3.392917 9 H 2.130328 1.090087 2.188657 3.495486 3.923205 10 C 3.673997 2.444645 1.345027 2.486889 3.775300 11 C 4.207265 3.771078 2.484756 1.343437 2.442821 12 H 3.441912 3.923369 3.495681 2.187465 1.090240 13 H 2.184408 3.394305 3.959772 3.469167 2.134306 14 H 4.868129 4.655808 3.486107 2.137744 2.705325 15 S 4.906454 3.958717 3.268556 3.795028 4.889242 16 O 5.413226 4.601646 3.582892 3.580609 4.719279 17 O 4.554773 3.766652 3.614056 4.293556 5.080870 18 H 4.906009 4.208087 2.772163 2.144006 3.455201 19 H 4.595847 3.453702 2.141364 2.770176 4.208125 6 7 8 9 10 6 C 0.000000 7 H 4.871805 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443083 2.449859 2.493032 0.000000 10 C 4.214104 1.079561 4.573753 2.646106 0.000000 11 C 3.670994 4.025598 5.291645 4.646223 2.947249 12 H 2.130927 5.602914 4.306354 5.013216 4.649573 13 H 1.088627 5.927640 2.458927 4.306226 5.298608 14 H 4.041871 5.105014 5.924037 5.602396 4.026099 15 S 5.335514 3.237485 5.668086 4.071800 2.958147 16 O 5.479579 3.964679 6.311631 4.980849 3.360158 17 O 5.187900 3.684697 5.093973 3.715162 3.606695 18 H 4.596721 3.734796 5.985806 4.907608 2.715082 19 H 4.908685 1.801884 5.557928 3.726532 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643624 0.000000 13 H 4.570914 2.495637 0.000000 14 H 1.080576 2.448361 4.765125 0.000000 15 S 3.864542 5.598174 6.304983 4.683578 0.000000 16 O 3.183238 5.190196 6.424460 3.795460 1.408590 17 O 4.712495 5.883595 6.050801 5.516615 1.407055 18 H 1.082394 3.725985 5.558300 1.800926 3.496616 19 H 2.713649 4.906634 5.989062 3.732060 3.093262 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 2.699279 4.595917 0.000000 19 H 3.123847 4.086363 2.124901 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): 1.5207043 0.6609243 0.5713125 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 328.6105223406 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 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) = -0.130584851088E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 0.000037089 0.000026093 0.000008119 2 6 0.000009387 0.000009976 -0.000098881 3 6 0.000031352 0.000019729 -0.000048268 4 6 0.000062443 0.000066590 -0.000042094 5 6 0.000128294 0.000018765 0.000140455 6 6 0.000141412 -0.000028411 0.000141830 7 1 0.000002424 0.000005297 -0.000002449 8 1 0.000001398 0.000005849 -0.000001750 9 1 0.000002492 0.000023868 -0.000023071 10 6 0.000052474 0.000045817 -0.000022424 11 6 0.000029042 -0.000041568 -0.000168946 12 1 0.000004706 -0.000020623 0.000029173 13 1 -0.000003967 -0.000009161 0.000034914 14 1 0.000001314 -0.000003762 -0.000010766 15 16 -0.000251944 -0.000093527 0.000019747 16 8 -0.000195749 -0.000086398 0.000155787 17 8 -0.000093347 0.000066126 -0.000066510 18 1 0.000030909 -0.000006532 -0.000043663 19 1 0.000010268 0.000001873 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251944 RMS 0.000073383 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070818260 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.83254 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557770 -1.160260 -0.211072 2 6 0 1.468918 -1.391596 0.562123 3 6 0 0.531233 -0.325814 0.897334 4 6 0 0.802543 1.003863 0.370054 5 6 0 1.974598 1.182761 -0.477626 6 6 0 2.819909 0.158335 -0.745951 7 1 0 -0.876345 -1.619263 1.877907 8 1 0 3.261599 -1.956076 -0.455526 9 1 0 1.256803 -2.383561 0.959703 10 6 0 -0.648178 -0.611913 1.552446 11 6 0 -0.104877 2.022118 0.533013 12 1 0 2.148621 2.181055 -0.879996 13 1 0 3.703197 0.290708 -1.366820 14 1 0 -0.039984 2.945063 -0.031200 15 16 0 -2.019430 -0.269551 -0.262533 16 8 0 -1.709917 1.146781 -0.421136 17 8 0 -1.774021 -1.369985 -1.138054 18 1 0 -0.842492 2.051263 1.328638 19 1 0 -1.201714 0.136236 2.108565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355340 0.000000 3 C 2.455955 1.458598 0.000000 4 C 2.846394 2.493826 1.455910 0.000000 5 C 2.429174 2.822074 2.499923 1.457491 0.000000 6 C 1.446896 2.436909 2.858816 2.455637 1.354990 7 H 4.045697 2.698774 2.148444 3.460213 4.639801 8 H 1.090163 2.137277 3.455847 3.935705 3.392515 9 H 2.135345 1.089522 2.182811 3.468238 3.911496 10 C 3.699836 2.463887 1.379143 2.472524 3.771075 11 C 4.215553 3.759139 2.459706 1.373612 2.459701 12 H 3.432091 3.912229 3.472641 2.181819 1.090310 13 H 2.180152 3.397495 3.945611 3.455303 2.138803 14 H 4.861518 4.629840 3.447767 2.153860 2.713585 15 S 4.663344 3.756010 2.802560 3.159949 4.255319 16 O 4.855895 4.185110 2.988253 2.637966 3.685124 17 O 4.434828 3.661656 3.247660 3.814213 4.583102 18 H 4.924061 4.217042 2.779144 2.173032 3.457294 19 H 4.603840 3.443549 2.164181 2.791459 4.227595 6 7 8 9 10 6 C 0.000000 7 H 4.868962 0.000000 8 H 2.179489 4.762450 0.000000 9 H 3.437121 2.444907 2.490949 0.000000 10 C 4.231258 1.082931 4.596203 2.668151 0.000000 11 C 3.696460 3.957722 5.304376 4.631009 2.876203 12 H 2.135413 5.585594 4.305200 5.001555 4.641070 13 H 1.087749 5.928613 2.464448 4.306886 5.317077 14 H 4.056563 5.017695 5.924665 5.572950 3.940801 15 S 4.882211 2.776662 5.547151 4.086147 2.300368 16 O 4.647780 3.692078 5.860450 4.813674 2.848740 17 O 4.857335 3.156578 5.115351 3.822802 3.013468 18 H 4.615223 3.711551 6.007127 4.920449 2.679619 19 H 4.931756 1.800235 5.556393 3.703184 1.084158 11 12 13 14 15 11 C 0.000000 12 H 2.664603 0.000000 13 H 4.594408 2.495419 0.000000 14 H 1.083685 2.468633 4.779214 0.000000 15 S 3.090332 4.874359 5.855067 3.782256 0.000000 16 O 2.062225 4.021018 5.561384 2.484863 1.458406 17 O 4.133385 5.297509 5.728015 4.780340 1.427487 18 H 1.085331 3.720439 5.570309 1.814402 3.050113 19 H 2.691090 4.933308 6.013345 3.717219 2.540754 16 17 18 19 16 O 0.000000 17 O 2.617669 0.000000 18 H 2.152261 4.319405 0.000000 19 H 2.771076 3.624469 2.098727 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): 1.6663597 0.8140561 0.6909500 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 341.4259991281 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.018722 -0.009109 -0.006761 Rot= 0.999990 0.002503 -0.001694 -0.003145 Ang= 0.50 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) = -0.558042558123E-02 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-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 0.000148894 0.000238164 -0.000063155 2 6 -0.000203786 0.000173914 0.000190957 3 6 0.000357201 0.000153781 -0.000569560 4 6 0.000162032 -0.000787890 -0.000291262 5 6 -0.000410661 0.000043919 0.000201619 6 6 0.000026678 -0.000193505 0.000127242 7 1 -0.000039201 -0.000008691 -0.000070687 8 1 -0.000001521 0.000005521 0.000007647 9 1 -0.000002070 0.000008423 0.000004793 10 6 -0.001615591 0.000013962 -0.001429331 11 6 -0.002415152 -0.000862617 -0.001280941 12 1 -0.000023248 -0.000003693 0.000006811 13 1 -0.000003149 0.000014392 0.000013359 14 1 -0.000155007 -0.000118430 -0.000117448 15 16 0.001209087 -0.000234445 0.001953983 16 8 0.002418349 0.001285138 0.001139757 17 8 0.000264177 0.000298835 0.000126560 18 1 0.000185473 0.000061688 0.000006766 19 1 0.000097495 -0.000088467 0.000042892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418349 RMS 0.000712809 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 = 0.000003549 at pt 39 Maximum DWI gradient std dev = 0.075748469 at pt 40 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 0.26574 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558421 -1.158898 -0.211121 2 6 0 1.468154 -1.390307 0.563158 3 6 0 0.532047 -0.325228 0.893756 4 6 0 0.801724 0.999446 0.367867 5 6 0 1.972119 1.182566 -0.476364 6 6 0 2.819872 0.157707 -0.744966 7 1 0 -0.882515 -1.619635 1.867326 8 1 0 3.261435 -1.955761 -0.454741 9 1 0 1.256568 -2.382412 0.960408 10 6 0 -0.659930 -0.611687 1.538993 11 6 0 -0.122852 2.012992 0.521303 12 1 0 2.146378 2.180759 -0.878670 13 1 0 3.703039 0.292362 -1.365396 14 1 0 -0.060635 2.932444 -0.049651 15 16 0 -2.015323 -0.269389 -0.256122 16 8 0 -1.694281 1.153405 -0.413267 17 8 0 -1.772273 -1.368097 -1.137311 18 1 0 -0.837488 2.053212 1.337940 19 1 0 -1.197971 0.134050 2.113752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357107 0.000000 3 C 2.453966 1.456017 0.000000 4 C 2.842475 2.488611 1.450533 0.000000 5 C 2.428283 2.820330 2.494891 1.454677 0.000000 6 C 1.444575 2.436119 2.855307 2.453538 1.356897 7 H 4.046265 2.697979 2.150422 3.456100 4.636179 8 H 1.090216 2.138157 3.453497 3.931935 3.392919 9 H 2.136419 1.089426 2.182059 3.463373 3.909655 10 C 3.704069 2.467234 1.385352 2.470571 3.769442 11 C 4.217411 3.757059 2.456600 1.380456 2.464518 12 H 3.430555 3.910417 3.468072 2.181158 1.090231 13 H 2.179142 3.397854 3.942129 3.452796 2.139842 14 H 4.860515 4.625895 3.442923 2.157421 2.715924 15 S 4.659655 3.749971 2.795430 3.151992 4.249279 16 O 4.844903 4.174311 2.975096 2.619907 3.667059 17 O 4.433566 3.659571 3.243871 3.807398 4.578560 18 H 4.924371 4.215933 2.780270 2.176804 3.455953 19 H 4.602959 3.440382 2.166169 2.792097 4.225821 6 7 8 9 10 6 C 0.000000 7 H 4.867308 0.000000 8 H 2.178521 4.762069 0.000000 9 H 3.435757 2.445405 2.490817 0.000000 10 C 4.232903 1.083192 4.599850 2.672676 0.000000 11 C 3.702046 3.947764 5.306323 4.627655 2.865848 12 H 2.136401 5.581906 4.305097 4.999650 4.638773 13 H 1.087681 5.927355 2.465434 4.306856 5.318673 14 H 4.059551 5.007166 5.924086 5.568029 3.929862 15 S 4.878575 2.759611 5.543237 4.080451 2.275235 16 O 4.634546 3.681008 5.850449 4.805882 2.827853 17 O 4.854875 3.143690 5.113655 3.821405 2.995341 18 H 4.616028 3.711075 6.007223 4.919589 2.678364 19 H 4.931115 1.798791 5.554347 3.699668 1.084416 11 12 13 14 15 11 C 0.000000 12 H 2.671605 0.000000 13 H 4.599744 2.495223 0.000000 14 H 1.084091 2.474512 4.781889 0.000000 15 S 3.065142 4.869347 5.851984 3.757016 0.000000 16 O 2.020321 4.002838 5.547883 2.442538 1.467006 17 O 4.111368 5.293118 5.726098 4.754720 1.429240 18 H 1.085918 3.719285 5.570009 1.817129 3.053327 19 H 2.687415 4.932370 6.012440 3.715489 2.539120 16 17 18 19 16 O 0.000000 17 O 2.624557 0.000000 18 H 2.147201 4.325048 0.000000 19 H 2.769699 3.627075 2.101194 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): 1.6746224 0.8171730 0.6928454 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 341.7596610722 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000219 -0.000117 -0.000107 Rot= 1.000000 0.000020 0.000001 -0.000034 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) = -0.620578579469E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 0.000292245 0.000485844 -0.000111018 2 6 -0.000360817 0.000409425 0.000396937 3 6 0.000605581 0.000240779 -0.001202765 4 6 0.000143365 -0.001577272 -0.000677694 5 6 -0.000834021 0.000042639 0.000468517 6 6 0.000044598 -0.000358902 0.000292462 7 1 -0.000121647 -0.000008055 -0.000214188 8 1 -0.000006954 0.000008690 0.000014922 9 1 -0.000005909 0.000023847 0.000013640 10 6 -0.003650447 0.000089990 -0.003625344 11 6 -0.005659074 -0.002423577 -0.003254832 12 1 -0.000051715 -0.000007639 0.000027395 13 1 -0.000005741 0.000036295 0.000029634 14 1 -0.000436250 -0.000272205 -0.000374431 15 16 0.002934927 -0.000328975 0.004755898 16 8 0.005987321 0.003004694 0.002959674 17 8 0.000647445 0.000668100 0.000283627 18 1 0.000306044 0.000101288 0.000107788 19 1 0.000171051 -0.000134968 0.000109779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987321 RMS 0.001718326 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 = 0.000004399 at pt 68 Maximum DWI gradient std dev = 0.039578432 at pt 20 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53142 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559219 -1.157438 -0.211357 2 6 0 1.467305 -1.388931 0.564319 3 6 0 0.533480 -0.324520 0.890034 4 6 0 0.801507 0.994727 0.365709 5 6 0 1.969688 1.182482 -0.474838 6 6 0 2.819941 0.156775 -0.743997 7 1 0 -0.887529 -1.619747 1.858238 8 1 0 3.261099 -1.955599 -0.454219 9 1 0 1.256255 -2.381293 0.960929 10 6 0 -0.671742 -0.611280 1.526038 11 6 0 -0.141474 2.003937 0.509613 12 1 0 2.144327 2.180413 -0.877379 13 1 0 3.702751 0.293873 -1.364297 14 1 0 -0.079342 2.920874 -0.066344 15 16 0 -2.011579 -0.269627 -0.249985 16 8 0 -1.678781 1.161051 -0.405423 17 8 0 -1.770581 -1.366609 -1.136706 18 1 0 -0.830742 2.056573 1.347879 19 1 0 -1.192998 0.131569 2.120122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359243 0.000000 3 C 2.451619 1.452959 0.000000 4 C 2.838023 2.482853 1.444704 0.000000 5 C 2.427384 2.818581 2.489302 1.451351 0.000000 6 C 1.441817 2.435266 2.851247 2.451059 1.359210 7 H 4.046854 2.696803 2.152742 3.451950 4.632431 8 H 1.090265 2.139213 3.450702 3.927633 3.393481 9 H 2.137707 1.089323 2.181226 3.458121 3.907801 10 C 3.708901 2.470863 1.392585 2.469025 3.768055 11 C 4.219933 3.755358 2.453975 1.388677 2.470007 12 H 3.428843 3.908589 3.463130 2.180432 1.090140 13 H 2.177898 3.398325 3.938109 3.449831 2.141091 14 H 4.859595 4.622150 3.438429 2.161621 2.717977 15 S 4.656383 3.744138 2.789262 3.145015 4.243780 16 O 4.834636 4.164213 2.962977 2.602717 3.649193 17 O 4.432515 3.657579 3.240728 3.801157 4.574445 18 H 4.924726 4.215031 2.782144 2.180920 3.453801 19 H 4.601789 3.436517 2.168376 2.793037 4.223839 6 7 8 9 10 6 C 0.000000 7 H 4.865490 0.000000 8 H 2.177318 4.761446 0.000000 9 H 3.434192 2.445594 2.490634 0.000000 10 C 4.234952 1.083479 4.603895 2.677587 0.000000 11 C 3.708574 3.937826 5.308898 4.624670 2.855462 12 H 2.137605 5.578258 4.304978 4.997720 4.636832 13 H 1.087622 5.925989 2.466460 4.306801 5.320670 14 H 4.062671 4.997442 5.923595 5.563460 3.919532 15 S 4.875393 2.744252 5.539436 4.074824 2.250811 16 O 4.621873 3.671931 5.841088 4.798913 2.808171 17 O 4.852608 3.132658 5.111800 3.819868 2.977948 18 H 4.616564 3.712010 6.007349 4.919344 2.678519 19 H 4.930262 1.796942 5.551800 3.695544 1.084651 11 12 13 14 15 11 C 0.000000 12 H 2.679510 0.000000 13 H 4.605857 2.494956 0.000000 14 H 1.084602 2.480074 4.784354 0.000000 15 S 3.040292 4.864964 5.849171 3.734510 0.000000 16 O 1.977640 3.984721 5.534648 2.402116 1.477076 17 O 4.089613 5.289151 5.724191 4.731647 1.430987 18 H 1.086532 3.717277 5.569162 1.819792 3.059208 19 H 2.684251 4.931583 6.011312 3.714981 2.539378 16 17 18 19 16 O 0.000000 17 O 2.632921 0.000000 18 H 2.143641 4.332971 0.000000 19 H 2.770234 3.631125 2.105524 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): 1.6823410 0.8201034 0.6945762 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 342.0671149813 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 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) = -0.746819614471E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 0.000529060 0.000842975 -0.000224499 2 6 -0.000578974 0.000760680 0.000706237 3 6 0.001080299 0.000371724 -0.002077976 4 6 0.000248066 -0.002681985 -0.001200134 5 6 -0.001371209 0.000058121 0.000917455 6 6 0.000096480 -0.000665575 0.000511584 7 1 -0.000197238 -0.000001744 -0.000364693 8 1 -0.000019467 0.000007994 0.000017593 9 1 -0.000014140 0.000045151 0.000019358 10 6 -0.006380870 0.000266072 -0.006511936 11 6 -0.010230713 -0.004578343 -0.005971929 12 1 -0.000087112 -0.000015617 0.000053493 13 1 -0.000014072 0.000062263 0.000040323 14 1 -0.000759836 -0.000468210 -0.000661497 15 16 0.004956723 -0.000780938 0.008359961 16 8 0.010801883 0.005814440 0.005440737 17 8 0.001159761 0.000963064 0.000423507 18 1 0.000488020 0.000189479 0.000279172 19 1 0.000293342 -0.000189552 0.000243245 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801883 RMS 0.003090063 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 = 0.000004741 at pt 68 Maximum DWI gradient std dev = 0.017387475 at pt 11 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79714 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560163 -1.155894 -0.211753 2 6 0 1.466368 -1.387498 0.565596 3 6 0 0.535416 -0.323816 0.886210 4 6 0 0.801805 0.989829 0.363508 5 6 0 1.967295 1.182518 -0.473084 6 6 0 2.820104 0.155572 -0.743038 7 1 0 -0.891671 -1.619676 1.850328 8 1 0 3.260622 -1.955567 -0.453913 9 1 0 1.255905 -2.380235 0.961291 10 6 0 -0.683541 -0.610745 1.513585 11 6 0 -0.160622 1.994981 0.497979 12 1 0 2.142443 2.180036 -0.876154 13 1 0 3.702345 0.295261 -1.363499 14 1 0 -0.096239 2.910373 -0.081324 15 16 0 -2.008166 -0.270218 -0.244092 16 8 0 -1.663412 1.169588 -0.397619 17 8 0 -1.768924 -1.365444 -1.136196 18 1 0 -0.822581 2.061053 1.357916 19 1 0 -1.187153 0.128845 2.127139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361727 0.000000 3 C 2.448975 1.449443 0.000000 4 C 2.833174 2.476725 1.438695 0.000000 5 C 2.426511 2.816872 2.483345 1.447544 0.000000 6 C 1.438671 2.434376 2.846763 2.448256 1.361902 7 H 4.047522 2.695329 2.155309 3.447900 4.628631 8 H 1.090303 2.140431 3.447505 3.922922 3.394207 9 H 2.139190 1.089218 2.180275 3.452663 3.905984 10 C 3.714242 2.474700 1.400636 2.467948 3.766906 11 C 4.223080 3.754043 2.451941 1.398099 2.476104 12 H 3.427002 3.906791 3.457996 2.179602 1.090039 13 H 2.176453 3.398923 3.933687 3.446464 2.142536 14 H 4.858808 4.618652 3.434398 2.166298 2.719767 15 S 4.653504 3.738489 2.783929 3.138922 4.238770 16 O 4.825039 4.154756 2.951833 2.586295 3.631514 17 O 4.431649 3.655640 3.238070 3.795401 4.570685 18 H 4.924994 4.214210 2.784647 2.185177 3.450767 19 H 4.600364 3.432039 2.170726 2.794216 4.221603 6 7 8 9 10 6 C 0.000000 7 H 4.863572 0.000000 8 H 2.175904 4.760660 0.000000 9 H 3.432458 2.445592 2.490388 0.000000 10 C 4.237348 1.083815 4.608255 2.682829 0.000000 11 C 3.715949 3.927981 5.312047 4.622091 2.845121 12 H 2.139018 5.574708 4.304860 4.995820 4.635245 13 H 1.087582 5.924581 2.467528 4.306738 5.323012 14 H 4.065938 4.988521 5.923235 5.559305 3.909851 15 S 4.872621 2.730237 5.535752 4.069309 2.227110 16 O 4.609714 3.664539 5.832313 4.792733 2.789702 17 O 4.850489 3.123065 5.109803 3.818226 2.961245 18 H 4.616710 3.714164 6.007371 4.919599 2.679939 19 H 4.929172 1.794787 5.548811 3.690964 1.084928 11 12 13 14 15 11 C 0.000000 12 H 2.688233 0.000000 13 H 4.612664 2.494630 0.000000 14 H 1.085210 2.485326 4.786651 0.000000 15 S 3.015828 4.861152 5.846604 3.714582 0.000000 16 O 1.934360 3.966678 5.521659 2.363558 1.488445 17 O 4.068123 5.285532 5.722272 4.710971 1.432693 18 H 1.087219 3.714376 5.567681 1.822177 3.067061 19 H 2.681491 4.930858 6.009945 3.715414 2.540876 16 17 18 19 16 O 0.000000 17 O 2.642540 0.000000 18 H 2.140937 4.342470 0.000000 19 H 2.772071 3.636031 2.111408 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): 1.6895404 0.8228641 0.6961517 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 342.3518712231 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 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) = -0.955689189925E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-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 0.000878598 0.001315179 -0.000410372 2 6 -0.000869139 0.001202661 0.001130683 3 6 0.001801685 0.000461967 -0.003173484 4 6 0.000521291 -0.004035858 -0.001893982 5 6 -0.002010157 0.000126930 0.001547579 6 6 0.000189632 -0.001137682 0.000786838 7 1 -0.000263775 0.000007766 -0.000514498 8 1 -0.000039349 0.000002931 0.000014931 9 1 -0.000024573 0.000068336 0.000020570 10 6 -0.009702472 0.000508401 -0.009893491 11 6 -0.016065861 -0.007239162 -0.009346978 12 1 -0.000126936 -0.000026946 0.000081158 13 1 -0.000029148 0.000091142 0.000043611 14 1 -0.001091694 -0.000676907 -0.000950030 15 16 0.007104814 -0.001741258 0.012614224 16 8 0.016720110 0.009830165 0.008471889 17 8 0.001790413 0.001164136 0.000543575 18 1 0.000750975 0.000340382 0.000497672 19 1 0.000465587 -0.000262184 0.000430104 ------------------------------------------------------------------- Cartesian Forces: Max 0.016720110 RMS 0.004790651 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 = 0.000003860 at pt 69 Maximum DWI gradient std dev = 0.009313105 at pt 15 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.06288 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561238 -1.154290 -0.212262 2 6 0 1.465366 -1.386041 0.566971 3 6 0 0.537671 -0.323258 0.882352 4 6 0 0.802461 0.984929 0.361202 5 6 0 1.964940 1.182674 -0.471155 6 6 0 2.820342 0.154159 -0.742077 7 1 0 -0.895235 -1.619523 1.843215 8 1 0 3.260033 -1.955638 -0.453773 9 1 0 1.255559 -2.379264 0.961520 10 6 0 -0.695220 -0.610142 1.501592 11 6 0 -0.180170 1.986074 0.486383 12 1 0 2.140689 2.179647 -0.875015 13 1 0 3.701840 0.296557 -1.362955 14 1 0 -0.111563 2.900824 -0.094788 15 16 0 -2.005032 -0.271104 -0.238384 16 8 0 -1.648135 1.178895 -0.389864 17 8 0 -1.767284 -1.364519 -1.135755 18 1 0 -0.813267 2.066410 1.367586 19 1 0 -1.180775 0.125895 2.134348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364496 0.000000 3 C 2.446143 1.445542 0.000000 4 C 2.828147 2.470482 1.432852 0.000000 5 C 2.425695 2.815240 2.477279 1.443356 0.000000 6 C 1.435227 2.433471 2.842056 2.445250 1.364901 7 H 4.048288 2.693650 2.157957 3.444082 4.624848 8 H 1.090321 2.141772 3.444002 3.918007 3.395080 9 H 2.140823 1.089119 2.179172 3.447242 3.904252 10 C 3.719935 2.478643 1.409177 2.467345 3.765949 11 C 4.226737 3.753058 2.450531 1.408377 2.482705 12 H 3.425089 3.905063 3.452903 2.178632 1.089929 13 H 2.174862 3.399642 3.929063 3.442814 2.144138 14 H 4.858149 4.615391 3.430891 2.171179 2.721315 15 S 4.650970 3.733007 2.779228 3.133551 4.234186 16 O 4.816027 4.145880 2.941555 2.570437 3.613992 17 O 4.430929 3.653732 3.235706 3.790036 4.567207 18 H 4.925050 4.213380 2.787652 2.189290 3.446795 19 H 4.598708 3.427052 2.173083 2.795570 4.219117 6 7 8 9 10 6 C 0.000000 7 H 4.861604 0.000000 8 H 2.174325 4.759767 0.000000 9 H 3.430601 2.445508 2.490066 0.000000 10 C 4.239975 1.084234 4.612791 2.688311 0.000000 11 C 3.723990 3.918245 5.315636 4.619876 2.834830 12 H 2.140608 5.571293 4.304759 4.993995 4.633958 13 H 1.087568 5.923174 2.468641 4.306680 5.325586 14 H 4.069302 4.980314 5.922985 5.555550 3.900764 15 S 4.870194 2.717156 5.532175 4.063935 2.204103 16 O 4.597981 3.658503 5.824045 4.787293 2.772418 17 O 4.848471 3.114443 5.107684 3.816523 2.945166 18 H 4.616330 3.717398 6.007162 4.920260 2.682503 19 H 4.927835 1.792422 5.545442 3.686065 1.085308 11 12 13 14 15 11 C 0.000000 12 H 2.697640 0.000000 13 H 4.620012 2.494253 0.000000 14 H 1.085925 2.490279 4.788788 0.000000 15 S 2.991699 4.857827 5.844252 3.696886 0.000000 16 O 1.890574 3.948679 5.508871 2.326620 1.500939 17 O 4.046818 5.282173 5.720324 4.692353 1.434349 18 H 1.088019 3.710518 5.565467 1.824054 3.076266 19 H 2.679042 4.930141 6.008342 3.716516 2.543003 16 17 18 19 16 O 0.000000 17 O 2.653207 0.000000 18 H 2.138532 4.352946 0.000000 19 H 2.774686 3.641277 2.118628 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): 1.6962720 0.8254841 0.6975905 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 342.6188842877 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 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) = -0.126109978137E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318084 0.001848654 -0.000636612 2 6 -0.001200178 0.001669506 0.001635692 3 6 0.002623371 0.000382373 -0.004355464 4 6 0.000879540 -0.005400560 -0.002765725 5 6 -0.002685084 0.000265686 0.002294848 6 6 0.000315545 -0.001717571 0.001103127 7 1 -0.000329364 0.000015120 -0.000665858 8 1 -0.000063992 -0.000006170 0.000007935 9 1 -0.000032605 0.000088331 0.000017882 10 6 -0.013233338 0.000761666 -0.013423914 11 6 -0.022619740 -0.010201134 -0.013087992 12 1 -0.000166939 -0.000038823 0.000106626 13 1 -0.000049985 0.000121399 0.000039625 14 1 -0.001398384 -0.000872569 -0.001209212 15 16 0.009189915 -0.003122571 0.017179521 16 8 0.023227141 0.014713089 0.011773049 17 8 0.002499237 0.001308271 0.000659536 18 1 0.001069714 0.000535447 0.000705155 19 1 0.000657063 -0.000350146 0.000621782 ------------------------------------------------------------------- Cartesian Forces: Max 0.023227141 RMS 0.006669865 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 = 0.000001564 at pt 71 Maximum DWI gradient std dev = 0.005943296 at pt 12 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.32864 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562416 -1.152662 -0.212831 2 6 0 1.464333 -1.384597 0.568418 3 6 0 0.540025 -0.322974 0.878531 4 6 0 0.803274 0.980215 0.358736 5 6 0 1.962637 1.182939 -0.469103 6 6 0 2.820632 0.152617 -0.741102 7 1 0 -0.898536 -1.619372 1.836491 8 1 0 3.259366 -1.955785 -0.453746 9 1 0 1.255261 -2.378398 0.961658 10 6 0 -0.706685 -0.609515 1.489959 11 6 0 -0.199983 1.977112 0.474780 12 1 0 2.139033 2.179266 -0.873958 13 1 0 3.701253 0.297802 -1.362606 14 1 0 -0.125618 2.892031 -0.106996 15 16 0 -2.002108 -0.272213 -0.232785 16 8 0 -1.632899 1.188830 -0.382144 17 8 0 -1.765634 -1.363740 -1.135349 18 1 0 -0.803113 2.072372 1.376459 19 1 0 -1.174217 0.122748 2.141305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367454 0.000000 3 C 2.443259 1.441374 0.000000 4 C 2.823195 2.464407 1.427512 0.000000 5 C 2.424962 2.813716 2.471380 1.438936 0.000000 6 C 1.431608 2.432575 2.837352 2.442190 1.368101 7 H 4.049163 2.691890 2.160507 3.440606 4.621149 8 H 1.090315 2.143180 3.440327 3.913133 3.396075 9 H 2.142547 1.089031 2.177898 3.442105 3.902637 10 C 3.725791 2.482601 1.417828 2.467161 3.765116 11 C 4.230737 3.752307 2.449699 1.419082 2.489689 12 H 3.423169 3.903434 3.448080 2.177501 1.089813 13 H 2.173195 3.400461 3.924464 3.439038 2.145832 14 H 4.857599 4.612340 3.427916 2.175957 2.722670 15 S 4.648705 3.727672 2.774894 3.128680 4.229954 16 O 4.807485 4.137504 2.931971 2.554871 3.596592 17 O 4.430306 3.651841 3.233414 3.784931 4.563930 18 H 4.924781 4.212467 2.790992 2.192954 3.441884 19 H 4.596852 3.421697 2.175291 2.797012 4.216407 6 7 8 9 10 6 C 0.000000 7 H 4.859644 0.000000 8 H 2.172654 4.758834 0.000000 9 H 3.428676 2.445464 2.489659 0.000000 10 C 4.242693 1.084759 4.617358 2.693934 0.000000 11 C 3.732461 3.908571 5.319486 4.617927 2.824531 12 H 2.142320 5.568035 4.304692 4.992278 4.632874 13 H 1.087584 5.921809 2.469807 4.306637 5.328252 14 H 4.072698 4.972655 5.922810 5.552141 3.892137 15 S 4.868027 2.704553 5.528683 4.058714 2.181683 16 O 4.586559 3.653440 5.816183 4.782508 2.756209 17 O 4.846504 3.106290 5.105460 3.814810 2.929585 18 H 4.615306 3.721520 6.006616 4.921211 2.686019 19 H 4.926254 1.789942 5.541773 3.680987 1.085839 11 12 13 14 15 11 C 0.000000 12 H 2.707574 0.000000 13 H 4.627710 2.493835 0.000000 14 H 1.086771 2.494977 4.790774 0.000000 15 S 2.967788 4.854884 5.842065 3.680961 0.000000 16 O 1.846336 3.930689 5.496217 2.290960 1.514354 17 O 4.025552 5.278981 5.718323 4.675334 1.435956 18 H 1.088975 3.705675 5.562453 1.825234 3.086152 19 H 2.676772 4.929372 6.006516 3.717976 2.545133 16 17 18 19 16 O 0.000000 17 O 2.664685 0.000000 18 H 2.135855 4.363770 0.000000 19 H 2.777538 3.646352 2.126909 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): 1.7026339 0.8280038 0.6989205 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 342.8748692860 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000040 -0.000047 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 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) = -0.166618437289E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001781959 0.002345317 -0.000838281 2 6 -0.001499726 0.002069619 0.002145698 3 6 0.003278834 0.000035308 -0.005429066 4 6 0.001125552 -0.006457864 -0.003765172 5 6 -0.003287142 0.000460383 0.003041669 6 6 0.000449874 -0.002276239 0.001431131 7 1 -0.000404611 0.000015767 -0.000823565 8 1 -0.000088620 -0.000017755 -0.000000831 9 1 -0.000033187 0.000100471 0.000013773 10 6 -0.016437561 0.000968022 -0.016709224 11 6 -0.028985511 -0.013189120 -0.016757241 12 1 -0.000201946 -0.000047526 0.000127496 13 1 -0.000073749 0.000151254 0.000031162 14 1 -0.001648121 -0.001034320 -0.001413348 15 16 0.011049975 -0.004654185 0.021625418 16 8 0.029534350 0.019777845 0.014937518 17 8 0.003226368 0.001462141 0.000789041 18 1 0.001390349 0.000734484 0.000834892 19 1 0.000822912 -0.000443601 0.000758931 ------------------------------------------------------------------- Cartesian Forces: Max 0.029534350 RMS 0.008494944 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 = 0.000003310 at pt 27 Maximum DWI gradient std dev = 0.004623956 at pt 12 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.59442 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563668 -1.151046 -0.213406 2 6 0 1.463313 -1.383202 0.569912 3 6 0 0.542274 -0.323046 0.874794 4 6 0 0.804041 0.975829 0.356067 5 6 0 1.960408 1.183296 -0.466978 6 6 0 2.820953 0.151032 -0.740102 7 1 0 -0.901854 -1.619285 1.829790 8 1 0 3.258651 -1.955989 -0.453788 9 1 0 1.255053 -2.377645 0.961746 10 6 0 -0.717871 -0.608901 1.478557 11 6 0 -0.219929 1.967987 0.463121 12 1 0 2.137452 2.178916 -0.872961 13 1 0 3.700601 0.299035 -1.362392 14 1 0 -0.138677 2.883802 -0.118214 15 16 0 -1.999315 -0.273475 -0.227212 16 8 0 -1.617660 1.199251 -0.374450 17 8 0 -1.763950 -1.363011 -1.134947 18 1 0 -0.792438 2.078667 1.384183 19 1 0 -1.167783 0.119432 2.147645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370498 0.000000 3 C 2.440450 1.437079 0.000000 4 C 2.818543 2.458739 1.422911 0.000000 5 C 2.424330 2.812322 2.465871 1.434444 0.000000 6 C 1.427940 2.431707 2.832846 2.439224 1.371387 7 H 4.050153 2.690175 2.162813 3.437521 4.617591 8 H 1.090283 2.144595 3.436617 3.908521 3.397163 9 H 2.144294 1.088954 2.176463 3.437447 3.901163 10 C 3.731643 2.486511 1.426257 2.467299 3.764339 11 C 4.234911 3.751690 2.449339 1.429809 2.496937 12 H 3.421304 3.901927 3.443698 2.176216 1.089691 13 H 2.171524 3.401349 3.920078 3.435289 2.147546 14 H 4.857132 4.609470 3.425440 2.180372 2.723879 15 S 4.646626 3.722458 2.770659 3.124064 4.226000 16 O 4.799306 4.129562 2.922895 2.539332 3.579299 17 O 4.429723 3.649957 3.230984 3.779931 4.560779 18 H 4.924103 4.211411 2.794487 2.195909 3.436080 19 H 4.594824 3.416111 2.177208 2.798438 4.213506 6 7 8 9 10 6 C 0.000000 7 H 4.857743 0.000000 8 H 2.170966 4.757931 0.000000 9 H 3.426739 2.445580 2.489163 0.000000 10 C 4.245376 1.085399 4.621832 2.699625 0.000000 11 C 3.741128 3.898888 5.323423 4.616136 2.814144 12 H 2.144094 5.564942 4.304676 4.990694 4.631893 13 H 1.087625 5.920521 2.471035 4.306614 5.330875 14 H 4.076051 4.965376 5.922671 5.549020 3.883828 15 S 4.866030 2.692003 5.525251 4.053648 2.159689 16 O 4.575342 3.648999 5.808635 4.778293 2.740925 17 O 4.844540 3.098153 5.103148 3.813133 2.914338 18 H 4.613562 3.726310 6.005657 4.922335 2.690258 19 H 4.924439 1.787425 5.537883 3.675852 1.086541 11 12 13 14 15 11 C 0.000000 12 H 2.717877 0.000000 13 H 4.635564 2.493377 0.000000 14 H 1.087782 2.499454 4.792605 0.000000 15 S 2.943964 4.852222 5.839986 3.666368 0.000000 16 O 1.801703 3.912687 5.483641 2.256271 1.528483 17 O 4.004170 5.275872 5.716244 4.659473 1.437522 18 H 1.090124 3.699866 5.558611 1.825608 3.096081 19 H 2.674547 4.928500 6.004479 3.719532 2.546717 16 17 18 19 16 O 0.000000 17 O 2.676741 0.000000 18 H 2.132405 4.374357 0.000000 19 H 2.780173 3.650817 2.135968 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): 1.7087441 0.8304646 0.7001714 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 343.1267295204 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.216108817738E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002194363 0.002713374 -0.000951036 2 6 -0.001693787 0.002324073 0.002580134 3 6 0.003540954 -0.000573319 -0.006247398 4 6 0.001071489 -0.006999638 -0.004800128 5 6 -0.003719983 0.000676624 0.003668846 6 6 0.000565318 -0.002680050 0.001740644 7 1 -0.000495362 0.000007160 -0.000987485 8 1 -0.000108086 -0.000029454 -0.000008196 9 1 -0.000023077 0.000102394 0.000011609 10 6 -0.018875635 0.001082553 -0.019442479 11 6 -0.034243974 -0.015901545 -0.019914976 12 1 -0.000227710 -0.000050084 0.000143590 13 1 -0.000096733 0.000179062 0.000022571 14 1 -0.001816260 -0.001148859 -0.001547357 15 16 0.012594060 -0.006029923 0.025580446 16 8 0.034840820 0.024268570 0.017558009 17 8 0.003913486 0.001694430 0.000947269 18 1 0.001654617 0.000895192 0.000844121 19 1 0.000925501 -0.000530562 0.000801815 ------------------------------------------------------------------- Cartesian Forces: Max 0.034840820 RMS 0.010037575 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 = 0.000005450 at pt 28 Maximum DWI gradient std dev = 0.003863817 at pt 25 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 1.86019 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564970 -1.149472 -0.213942 2 6 0 1.462345 -1.381885 0.571432 3 6 0 0.544262 -0.323505 0.871150 4 6 0 0.804588 0.971839 0.353163 5 6 0 1.958266 1.183729 -0.464817 6 6 0 2.821290 0.149477 -0.739064 7 1 0 -0.905410 -1.619305 1.822830 8 1 0 3.257921 -1.956232 -0.453862 9 1 0 1.254973 -2.377008 0.961825 10 6 0 -0.728762 -0.608329 1.467248 11 6 0 -0.239880 1.958628 0.451376 12 1 0 2.135931 2.178616 -0.871994 13 1 0 3.699897 0.300287 -1.362254 14 1 0 -0.150920 2.875995 -0.128661 15 16 0 -1.996583 -0.274833 -0.221578 16 8 0 -1.602409 1.210032 -0.366782 17 8 0 -1.762205 -1.362251 -1.134521 18 1 0 -0.781534 2.085059 1.390514 19 1 0 -1.161704 0.115965 2.153110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373540 0.000000 3 C 2.437808 1.432786 0.000000 4 C 2.814341 2.453631 1.419154 0.000000 5 C 2.423811 2.811073 2.460889 1.430022 0.000000 6 C 1.424332 2.430885 2.828668 2.436458 1.374664 7 H 4.051262 2.688611 2.164796 3.434828 4.614214 8 H 1.090231 2.145972 3.432987 3.904323 3.398320 9 H 2.146011 1.088889 2.174904 3.433380 3.899844 10 C 3.737367 2.490346 1.434241 2.467646 3.763571 11 C 4.239118 3.751135 2.449331 1.440247 2.504341 12 H 3.419544 3.900560 3.439851 2.174809 1.089568 13 H 2.169903 3.402277 3.916024 3.431684 2.149219 14 H 4.856719 4.606767 3.423406 2.184253 2.724964 15 S 4.644655 3.717339 2.766283 3.119468 4.222251 16 O 4.791416 4.122014 2.914174 2.523626 3.562121 17 O 4.429130 3.648066 3.228235 3.774865 4.557678 18 H 4.922962 4.210177 2.797973 2.197984 3.429453 19 H 4.592643 3.410409 2.178732 2.799756 4.210448 6 7 8 9 10 6 C 0.000000 7 H 4.855944 0.000000 8 H 2.169331 4.757118 0.000000 9 H 3.424836 2.445956 2.488578 0.000000 10 C 4.247935 1.086147 4.626137 2.705344 0.000000 11 C 3.749792 3.889142 5.327307 4.614422 2.803617 12 H 2.145878 5.562017 4.304726 4.989258 4.630937 13 H 1.087686 5.919329 2.472326 4.306612 5.333356 14 H 4.079280 4.958356 5.922531 5.546147 3.875738 15 S 4.864127 2.679154 5.521854 4.048728 2.137925 16 O 4.564262 3.644909 5.801346 4.774588 2.726419 17 O 4.842535 3.089677 5.100763 3.811531 2.899242 18 H 4.611065 3.731561 6.004244 4.923533 2.694997 19 H 4.922401 1.784918 5.533840 3.670750 1.087403 11 12 13 14 15 11 C 0.000000 12 H 2.728403 0.000000 13 H 4.643404 2.492883 0.000000 14 H 1.088999 2.503711 4.794249 0.000000 15 S 2.920140 4.849755 5.837961 3.652783 0.000000 16 O 1.756776 3.894686 5.471111 2.222376 1.543141 17 O 3.982559 5.272772 5.714058 4.644429 1.439053 18 H 1.091491 3.693142 5.553951 1.825143 3.105523 19 H 2.672277 4.927492 6.002243 3.721012 2.547330 16 17 18 19 16 O 0.000000 17 O 2.689163 0.000000 18 H 2.127815 4.384228 0.000000 19 H 2.782276 3.654345 2.145557 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): 1.7147170 0.8329032 0.7013687 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 343.3803983858 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 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) = -0.272535679974E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.31D-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 0.002502497 0.002906181 -0.000938980 2 6 -0.001743446 0.002394936 0.002886916 3 6 0.003330313 -0.001340486 -0.006770956 4 6 0.000642108 -0.007018313 -0.005773593 5 6 -0.003941007 0.000879064 0.004101026 6 6 0.000643907 -0.002850332 0.002012138 7 1 -0.000599145 -0.000011512 -0.001150360 8 1 -0.000118594 -0.000038727 -0.000011545 9 1 -0.000001753 0.000094408 0.000014258 10 6 -0.020354026 0.001079281 -0.021466998 11 6 -0.037739597 -0.018045146 -0.022227823 12 1 -0.000242087 -0.000045451 0.000156447 13 1 -0.000115535 0.000203658 0.000017957 14 1 -0.001887642 -0.001208590 -0.001608241 15 16 0.013792754 -0.007040403 0.028820911 16 8 0.038539085 0.027605284 0.019322649 17 8 0.004521621 0.002047662 0.001141432 18 1 0.001821964 0.000990277 0.000730654 19 1 0.000948583 -0.000601793 0.000744108 ------------------------------------------------------------------- Cartesian Forces: Max 0.038539085 RMS 0.011139931 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 = 0.000006607 at pt 28 Maximum DWI gradient std dev = 0.003245115 at pt 24 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.12598 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566308 -1.147957 -0.214401 2 6 0 1.461455 -1.380671 0.572964 3 6 0 0.545882 -0.324351 0.867569 4 6 0 0.804785 0.968244 0.349993 5 6 0 1.956215 1.184228 -0.462642 6 6 0 2.821633 0.148008 -0.737971 7 1 0 -0.909373 -1.619470 1.815388 8 1 0 3.257208 -1.956497 -0.453934 9 1 0 1.255058 -2.376491 0.961935 10 6 0 -0.739393 -0.607828 1.455889 11 6 0 -0.259702 1.949020 0.439532 12 1 0 2.134461 2.178385 -0.871019 13 1 0 3.699153 0.301589 -1.362139 14 1 0 -0.162427 2.868530 -0.138510 15 16 0 -1.993846 -0.276248 -0.215794 16 8 0 -1.587172 1.221064 -0.359170 17 8 0 -1.760368 -1.361382 -1.134043 18 1 0 -0.770632 2.091366 1.395312 19 1 0 -1.156137 0.112340 2.157540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376518 0.000000 3 C 2.435387 1.428593 0.000000 4 C 2.810660 2.449150 1.416233 0.000000 5 C 2.423412 2.809978 2.456483 1.425768 0.000000 6 C 1.420860 2.430123 2.824875 2.433953 1.377862 7 H 4.052496 2.687278 2.166440 3.432490 4.611045 8 H 1.090163 2.147283 3.429513 3.900613 3.399531 9 H 2.147659 1.088832 2.173273 3.429938 3.898687 10 C 3.742896 2.494109 1.441671 2.468096 3.762782 11 C 4.243257 3.750604 2.449570 1.450197 2.511795 12 H 3.417922 3.899347 3.436561 2.173327 1.089445 13 H 2.168369 3.403222 3.912354 3.428293 2.150809 14 H 4.856328 4.604226 3.421751 2.187515 2.725909 15 S 4.642724 3.712277 2.761559 3.114677 4.218638 16 O 4.783787 4.114855 2.905704 2.507647 3.545089 17 O 4.428478 3.646147 3.225007 3.769553 4.554546 18 H 4.921337 4.208742 2.801323 2.199098 3.422074 19 H 4.590322 3.404667 2.179816 2.800895 4.207260 6 7 8 9 10 6 C 0.000000 7 H 4.854279 0.000000 8 H 2.167797 4.756448 0.000000 9 H 3.423001 2.446675 2.487908 0.000000 10 C 4.250320 1.086993 4.630243 2.711088 0.000000 11 C 3.758295 3.879326 5.331041 4.612748 2.792947 12 H 2.147634 5.559263 4.304854 4.987982 4.629959 13 H 1.087757 5.918248 2.473683 4.306627 5.335637 14 H 4.082304 4.951544 5.922354 5.543509 3.867823 15 S 4.862253 2.665713 5.518470 4.043939 2.116157 16 O 4.553296 3.640982 5.794298 4.771373 2.712566 17 O 4.840440 3.080575 5.098311 3.810034 2.884090 18 H 4.607809 3.737114 6.002366 4.924732 2.700054 19 H 4.920154 1.782450 5.529692 3.665735 1.088408 11 12 13 14 15 11 C 0.000000 12 H 2.739009 0.000000 13 H 4.651084 2.492353 0.000000 14 H 1.090456 2.507701 4.795650 0.000000 15 S 2.896295 4.847418 5.835945 3.640013 0.000000 16 O 1.711730 3.876726 5.458628 2.189231 1.558167 17 O 3.960668 5.269613 5.711731 4.629973 1.440558 18 H 1.093082 3.685566 5.548497 1.823871 3.114083 19 H 2.669933 4.926332 5.999817 3.722349 2.546659 16 17 18 19 16 O 0.000000 17 O 2.701750 0.000000 18 H 2.121879 4.393026 0.000000 19 H 2.783682 3.656702 2.155493 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): 1.7206564 0.8353507 0.7025319 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 343.6405508040 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -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) = -0.333226607662E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-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 0.002685621 0.002924428 -0.000797643 2 6 -0.001650507 0.002285388 0.003049044 3 6 0.002701771 -0.002131470 -0.007045320 4 6 -0.000114479 -0.006650250 -0.006611640 5 6 -0.003960285 0.001042237 0.004314308 6 6 0.000680279 -0.002773587 0.002238613 7 1 -0.000706952 -0.000039541 -0.001300948 8 1 -0.000118091 -0.000043436 -0.000009234 9 1 0.000029079 0.000078754 0.000023449 10 6 -0.020892730 0.000948315 -0.022747885 11 6 -0.039118292 -0.019351461 -0.023482876 12 1 -0.000244849 -0.000034252 0.000168266 13 1 -0.000127824 0.000224225 0.000020293 14 1 -0.001855745 -0.001209324 -0.001601052 15 16 0.014637235 -0.007607592 0.031256479 16 8 0.040248180 0.029447570 0.020027144 17 8 0.005034636 0.002531093 0.001369247 18 1 0.001877053 0.001012000 0.000524817 19 1 0.000895901 -0.000653099 0.000604938 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248180 RMS 0.011720284 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 = 0.000007105 at pt 19 Maximum DWI gradient std dev = 0.002859932 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.39176 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567678 -1.146506 -0.214748 2 6 0 1.460663 -1.379578 0.574509 3 6 0 0.547062 -0.325567 0.863979 4 6 0 0.804535 0.964987 0.346512 5 6 0 1.954244 1.184783 -0.460462 6 6 0 2.821975 0.146668 -0.736799 7 1 0 -0.913881 -1.619827 1.807262 8 1 0 3.256546 -1.956763 -0.453970 9 1 0 1.255344 -2.376095 0.962121 10 6 0 -0.749850 -0.607432 1.444311 11 6 0 -0.279238 1.939207 0.427601 12 1 0 2.133036 2.178239 -0.869990 13 1 0 3.698380 0.302974 -1.361990 14 1 0 -0.173191 2.861380 -0.147900 15 16 0 -1.991043 -0.277699 -0.209752 16 8 0 -1.572020 1.232251 -0.351670 17 8 0 -1.758394 -1.360326 -1.133484 18 1 0 -0.759896 2.097467 1.398528 19 1 0 -1.151187 0.108528 2.160845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379396 0.000000 3 C 2.433204 1.424569 0.000000 4 C 2.807506 2.445296 1.414071 0.000000 5 C 2.423135 2.809046 2.452644 1.421741 0.000000 6 C 1.417569 2.429430 2.821477 2.431723 1.380943 7 H 4.053864 2.686235 2.167774 3.430453 4.608096 8 H 1.090083 2.148513 3.426235 3.897403 3.400786 9 H 2.149217 1.088781 2.171625 3.427102 3.897699 10 C 3.748210 2.497826 1.448521 2.468558 3.761957 11 C 4.247254 3.750089 2.449979 1.459535 2.519177 12 H 3.416457 3.898298 3.433804 2.171813 1.089327 13 H 2.166943 3.404173 3.909067 3.425139 2.152290 14 H 4.855922 4.601856 3.420424 2.190136 2.726655 15 S 4.640775 3.707220 2.756296 3.109494 4.215092 16 O 4.776435 4.108117 2.897431 2.491365 3.528260 17 O 4.427719 3.644165 3.221135 3.763785 4.551287 18 H 4.919224 4.207105 2.804457 2.199248 3.413999 19 H 4.587866 3.398923 2.180447 2.801817 4.203960 6 7 8 9 10 6 C 0.000000 7 H 4.852770 0.000000 8 H 2.166395 4.755960 0.000000 9 H 3.421257 2.447803 2.487159 0.000000 10 C 4.252511 1.087926 4.634153 2.716888 0.000000 11 C 3.766503 3.869490 5.334558 4.611125 2.782183 12 H 2.149339 5.556679 4.305065 4.986876 4.628929 13 H 1.087833 5.917286 2.475102 4.306661 5.337688 14 H 4.085032 4.944946 5.922100 5.541119 3.860094 15 S 4.860351 2.651401 5.515078 4.039255 2.094089 16 O 4.542467 3.637098 5.787514 4.768667 2.699249 17 O 4.838199 3.070591 5.095792 3.808669 2.868630 18 H 4.603807 3.742867 6.000027 4.925891 2.705305 19 H 4.917705 1.780041 5.525467 3.660830 1.089536 11 12 13 14 15 11 C 0.000000 12 H 2.749535 0.000000 13 H 4.658470 2.491783 0.000000 14 H 1.092177 2.511330 4.796719 0.000000 15 S 2.872484 4.845160 5.833898 3.627978 0.000000 16 O 1.666833 3.858884 5.446229 2.156920 1.573426 17 O 3.938503 5.266317 5.709217 4.615955 1.442043 18 H 1.094886 3.677193 5.542281 1.821873 3.121490 19 H 2.667548 4.925016 5.997206 3.723570 2.544456 16 17 18 19 16 O 0.000000 17 O 2.714300 0.000000 18 H 2.114553 4.400502 0.000000 19 H 2.784346 3.657709 2.165668 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): 1.7266599 0.8378349 0.7036754 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 343.9108269999 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000013 -0.000006 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) = -0.395231519004E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 0.002745797 0.002796928 -0.000541445 2 6 -0.001441781 0.002023368 0.003071827 3 6 0.001774222 -0.002834771 -0.007149170 4 6 -0.001074336 -0.006074720 -0.007267826 5 6 -0.003813929 0.001149953 0.004317560 6 6 0.000677274 -0.002478862 0.002421178 7 1 -0.000806907 -0.000076140 -0.001427368 8 1 -0.000105809 -0.000041990 -0.000000259 9 1 0.000066477 0.000058263 0.000040045 10 6 -0.020614165 0.000690904 -0.023308965 11 6 -0.038228235 -0.019583001 -0.023549382 12 1 -0.000236842 -0.000017934 0.000181121 13 1 -0.000132043 0.000240236 0.000031364 14 1 -0.001720719 -0.001148958 -0.001533980 15 16 0.015103837 -0.007749987 0.032867895 16 8 0.039746172 0.029634891 0.019541070 17 8 0.005453088 0.003129267 0.001620449 18 1 0.001825074 0.000967408 0.000272044 19 1 0.000782825 -0.000684852 0.000413844 ------------------------------------------------------------------- Cartesian Forces: Max 0.039746172 RMS 0.011746739 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= -0.0023831929 Current lowest Hessian eigenvalue = 0.0002667089 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007318 at pt 19 Maximum DWI gradient std dev = 0.002621852 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 2.65753 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569088 -1.145111 -0.214947 2 6 0 1.459980 -1.378621 0.576075 3 6 0 0.547737 -0.327152 0.860269 4 6 0 0.803755 0.961970 0.342647 5 6 0 1.952331 1.185392 -0.458271 6 6 0 2.822317 0.145491 -0.735511 7 1 0 -0.919078 -1.620440 1.798224 8 1 0 3.255976 -1.957002 -0.453927 9 1 0 1.255878 -2.375820 0.962439 10 6 0 -0.760271 -0.607186 1.432296 11 6 0 -0.298281 1.929304 0.415622 12 1 0 2.131647 2.178199 -0.868843 13 1 0 3.697590 0.304482 -1.361741 14 1 0 -0.183127 2.854567 -0.156961 15 16 0 -1.988111 -0.279181 -0.203307 16 8 0 -1.557075 1.243500 -0.344385 17 8 0 -1.756219 -1.358991 -1.132810 18 1 0 -0.749412 2.103300 1.400178 19 1 0 -1.146924 0.104452 2.162965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.431255 1.420753 0.000000 4 C 2.804835 2.442026 1.412556 0.000000 5 C 2.422982 2.808282 2.449330 1.417961 0.000000 6 C 1.414484 2.428815 2.818442 2.429744 1.383883 7 H 4.055379 2.685524 2.168848 3.428659 4.605372 8 H 1.089998 2.149658 3.423168 3.894653 3.402081 9 H 2.150675 1.088733 2.170009 3.424821 3.896882 10 C 3.753318 2.501547 1.454826 2.468960 3.761088 11 C 4.251052 3.749613 2.450521 1.468176 2.526330 12 H 3.415161 3.897422 3.431528 2.170304 1.089215 13 H 2.165635 3.405124 3.906131 3.422208 2.153646 14 H 4.855457 4.599676 3.419393 2.192136 2.727106 15 S 4.638753 3.702099 2.750276 3.103713 4.211539 16 O 4.769427 4.101876 2.889355 2.474831 3.511733 17 O 4.426793 3.642061 3.216406 3.757299 4.547772 18 H 4.916628 4.205274 2.807346 2.198483 3.405260 19 H 4.585261 3.393181 2.180637 2.802507 4.200558 6 7 8 9 10 6 C 0.000000 7 H 4.851429 0.000000 8 H 2.165139 4.755684 0.000000 9 H 3.419616 2.449401 2.486341 0.000000 10 C 4.254509 1.088948 4.637896 2.722808 0.000000 11 C 3.774284 3.859749 5.337811 4.609610 2.771434 12 H 2.150977 5.554263 4.305364 4.985946 4.627829 13 H 1.087908 5.916446 2.476583 4.306714 5.339504 14 H 4.087358 4.938629 5.921723 5.539019 3.852605 15 S 4.858374 2.635893 5.511655 4.034640 2.071322 16 O 4.531851 3.633177 5.781061 4.766547 2.686361 17 O 4.835732 3.059432 5.093191 3.807458 2.852523 18 H 4.599068 3.748795 5.997240 4.926998 2.710698 19 H 4.915051 1.777696 5.521163 3.656018 1.090783 11 12 13 14 15 11 C 0.000000 12 H 2.759773 0.000000 13 H 4.665409 2.491173 0.000000 14 H 1.094176 2.514443 4.797331 0.000000 15 S 2.848860 4.842939 5.831794 3.616696 0.000000 16 O 1.622498 3.841274 5.433992 2.125652 1.588790 17 O 3.916134 5.262784 5.706451 4.602278 1.443516 18 H 1.096880 3.668046 5.535319 1.819275 3.127579 19 H 2.665238 4.923547 5.994404 3.724794 2.540475 16 17 18 19 16 O 0.000000 17 O 2.726579 0.000000 18 H 2.105962 4.406489 0.000000 19 H 2.784324 3.657190 2.176064 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): 1.7328288 0.8403854 0.7048089 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 344.1941564963 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 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) = -0.455522676523E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 0.002695823 0.002561495 -0.000191188 2 6 -0.001153245 0.001644996 0.002968468 3 6 0.000673901 -0.003382359 -0.007156730 4 6 -0.002085838 -0.005445871 -0.007712709 5 6 -0.003539626 0.001191358 0.004130675 6 6 0.000642831 -0.002013345 0.002563057 7 1 -0.000886427 -0.000120522 -0.001518740 8 1 -0.000081551 -0.000033176 0.000016340 9 1 0.000107130 0.000035790 0.000064242 10 6 -0.019650169 0.000313523 -0.023178337 11 6 -0.035029904 -0.018542940 -0.022346550 12 1 -0.000219086 0.000001930 0.000196616 13 1 -0.000126990 0.000251182 0.000052236 14 1 -0.001487854 -0.001027417 -0.001415526 15 16 0.015134469 -0.007533810 0.033648182 16 8 0.036908275 0.028115539 0.017781514 17 8 0.005786368 0.003812220 0.001878087 18 1 0.001683185 0.000871676 0.000019523 19 1 0.000628706 -0.000700270 0.000200839 ------------------------------------------------------------------- Cartesian Forces: Max 0.036908275 RMS 0.011216111 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 = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002562343 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.92330 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570560 -1.143754 -0.214943 2 6 0 1.459417 -1.377821 0.577681 3 6 0 0.547823 -0.329132 0.856261 4 6 0 0.802356 0.959055 0.338273 5 6 0 1.950444 1.186054 -0.456052 6 6 0 2.822661 0.144515 -0.734047 7 1 0 -0.925138 -1.621421 1.787957 8 1 0 3.255559 -1.957174 -0.453740 9 1 0 1.256728 -2.375670 0.962970 10 6 0 -0.770853 -0.607162 1.419536 11 6 0 -0.316509 1.919528 0.403668 12 1 0 2.130289 2.178295 -0.867483 13 1 0 3.696805 0.306172 -1.361298 14 1 0 -0.192047 2.848166 -0.165821 15 16 0 -1.984979 -0.280710 -0.196245 16 8 0 -1.542555 1.254706 -0.337495 17 8 0 -1.753737 -1.357245 -1.131973 18 1 0 -0.739189 2.108861 1.400323 19 1 0 -1.143410 0.099965 2.163833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384803 0.000000 3 C 2.429516 1.417166 0.000000 4 C 2.802569 2.439269 1.411568 0.000000 5 C 2.422949 2.807698 2.446487 1.414421 0.000000 6 C 1.411616 2.428285 2.815725 2.427957 1.386668 7 H 4.057053 2.685184 2.169719 3.427050 4.602875 8 H 1.089908 2.150722 3.420301 3.892284 3.403412 9 H 2.152034 1.088684 2.168468 3.423024 3.896247 10 C 3.758257 2.505343 1.460646 2.469241 3.760175 11 C 4.254590 3.749227 2.451200 1.476023 2.533017 12 H 3.414038 3.896734 3.429677 2.168825 1.089111 13 H 2.164450 3.406079 3.903494 3.419449 2.154864 14 H 4.854878 4.597728 3.418667 2.193557 2.727108 15 S 4.636608 3.696820 2.743211 3.097090 4.207904 16 O 4.762913 4.096289 2.881541 2.458186 3.495685 17 O 4.425615 3.639739 3.210495 3.749731 4.543809 18 H 4.913555 4.203280 2.810020 2.196899 3.395854 19 H 4.582465 3.387395 2.180399 2.802983 4.197061 6 7 8 9 10 6 C 0.000000 7 H 4.850260 0.000000 8 H 2.164039 4.755646 0.000000 9 H 3.418091 2.451538 2.485464 0.000000 10 C 4.256323 1.090073 4.641519 2.728949 0.000000 11 C 3.781461 3.850325 5.340752 4.608320 2.760902 12 H 2.152544 5.552012 4.305754 4.985205 4.626646 13 H 1.087982 5.915723 2.478123 4.306794 5.341085 14 H 4.089141 4.932735 5.921164 5.537291 3.845474 15 S 4.856280 2.618745 5.508183 4.030050 2.047297 16 O 4.521602 3.629167 5.775083 4.765169 2.673806 17 O 4.832913 3.046696 5.090478 3.806426 2.835293 18 H 4.593578 3.754975 5.994014 4.928081 2.716276 19 H 4.912170 1.775414 5.516742 3.651234 1.092156 11 12 13 14 15 11 C 0.000000 12 H 2.769405 0.000000 13 H 4.671692 2.490517 0.000000 14 H 1.096439 2.516804 4.797298 0.000000 15 S 2.825728 4.840734 5.829618 3.606300 0.000000 16 O 1.579399 3.824093 5.422064 2.095819 1.604118 17 O 3.893720 5.258865 5.703328 4.588879 1.444987 18 H 1.099012 3.658096 5.527593 1.816244 3.132264 19 H 2.663223 4.921935 5.991390 3.726257 2.534388 16 17 18 19 16 O 0.000000 17 O 2.738263 0.000000 18 H 2.096423 4.410865 0.000000 19 H 2.783772 3.654901 2.186780 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): 1.7392805 0.8430369 0.7059374 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 344.4928785601 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 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) = -0.511132813799E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 0.002551502 0.002254569 0.000232930 2 6 -0.000821485 0.001184950 0.002749725 3 6 -0.000488407 -0.003745138 -0.007121398 4 6 -0.002995970 -0.004865489 -0.007919251 5 6 -0.003162407 0.001156910 0.003770214 6 6 0.000588910 -0.001429146 0.002664952 7 1 -0.000932296 -0.000172351 -0.001564326 8 1 -0.000045040 -0.000016022 0.000042094 9 1 0.000147652 0.000013835 0.000095709 10 6 -0.018090700 -0.000176480 -0.022348590 11 6 -0.029590737 -0.016107733 -0.019851758 12 1 -0.000192191 0.000023840 0.000215685 13 1 -0.000111139 0.000256221 0.000083681 14 1 -0.001167994 -0.000848075 -0.001253199 15 16 0.014624375 -0.007035531 0.033557363 16 8 0.031712806 0.024926038 0.014727094 17 8 0.006046233 0.004540215 0.002117616 18 1 0.001473489 0.000743376 -0.000191574 19 1 0.000453400 -0.000703987 -0.000006967 ------------------------------------------------------------------- Cartesian Forces: Max 0.033557363 RMS 0.010155188 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 = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002791186 at pt 36 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18901 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572136 -1.142404 -0.214644 2 6 0 1.458988 -1.377216 0.579352 3 6 0 0.547172 -0.331592 0.851674 4 6 0 0.800222 0.956051 0.333186 5 6 0 1.948548 1.186765 -0.453784 6 6 0 2.823021 0.143792 -0.732307 7 1 0 -0.932298 -1.622967 1.775977 8 1 0 3.255410 -1.957202 -0.453280 9 1 0 1.258007 -2.375658 0.963851 10 6 0 -0.781860 -0.607485 1.405605 11 6 0 -0.333360 1.910270 0.391892 12 1 0 2.128965 2.178576 -0.865754 13 1 0 3.696074 0.308130 -1.360503 14 1 0 -0.199595 2.842344 -0.174618 15 16 0 -1.981575 -0.282324 -0.188243 16 8 0 -1.528868 1.265707 -0.331323 17 8 0 -1.750765 -1.354879 -1.130905 18 1 0 -0.729165 2.114218 1.399045 19 1 0 -1.140725 0.094795 2.163338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387323 0.000000 3 C 2.427948 1.413823 0.000000 4 C 2.800591 2.436945 1.410988 0.000000 5 C 2.423031 2.807319 2.444072 1.411101 0.000000 6 C 1.408978 2.427858 2.813267 2.426263 1.389270 7 H 4.058889 2.685248 2.170442 3.425581 4.600621 8 H 1.089819 2.151707 3.417611 3.890182 3.404764 9 H 2.153300 1.088633 2.167043 3.421636 3.895818 10 C 3.763062 2.509299 1.466043 2.469354 3.759227 11 C 4.257771 3.749029 2.452078 1.482899 2.538845 12 H 3.413101 3.896261 3.428202 2.167391 1.089017 13 H 2.163395 3.407048 3.901097 3.416774 2.155918 14 H 4.854103 4.596091 3.418305 2.194447 2.726425 15 S 4.634298 3.691268 2.734669 3.089312 4.204117 16 O 4.757189 4.091657 2.874159 2.441745 3.480467 17 O 4.424043 3.637031 3.202851 3.740520 4.539094 18 H 4.910008 4.201193 2.812586 2.194637 3.385749 19 H 4.579389 3.381470 2.179740 2.803301 4.193488 6 7 8 9 10 6 C 0.000000 7 H 4.849263 0.000000 8 H 2.163098 4.755860 0.000000 9 H 3.416702 2.454288 2.484549 0.000000 10 C 4.257963 1.091335 4.645076 2.735441 0.000000 11 C 3.787744 3.841639 5.343307 4.607469 2.750974 12 H 2.154035 5.549937 4.306237 4.984684 4.625376 13 H 1.088053 5.915106 2.479712 4.306915 5.342433 14 H 4.090159 4.927543 5.920334 5.536087 3.838939 15 S 4.854041 2.599320 5.504677 4.025451 2.021236 16 O 4.512030 3.625058 5.769864 4.764839 2.661539 17 O 4.829536 3.031785 5.087608 3.805614 2.816249 18 H 4.587294 3.761635 5.990360 4.929223 2.722221 19 H 4.909017 1.773189 5.512113 3.646344 1.093683 11 12 13 14 15 11 C 0.000000 12 H 2.777895 0.000000 13 H 4.676973 2.489814 0.000000 14 H 1.098903 2.518024 4.796332 0.000000 15 S 2.803683 4.838552 5.827394 3.597108 0.000000 16 O 1.538747 3.807714 5.410747 2.068166 1.619202 17 O 3.871583 5.254324 5.699682 4.575729 1.446465 18 H 1.101187 3.647240 5.519040 1.813015 3.135510 19 H 2.661919 4.920205 5.988121 3.728376 2.525704 16 17 18 19 16 O 0.000000 17 O 2.748825 0.000000 18 H 2.086545 4.413496 0.000000 19 H 2.782988 3.650444 2.198089 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): 1.7461593 0.8458305 0.7070575 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 344.8081327961 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 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) = -0.559389958750E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9984 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=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002330119 0.001908335 0.000711767 2 6 -0.000483521 0.000674378 0.002418249 3 6 -0.001610936 -0.003918525 -0.007070516 4 6 -0.003658369 -0.004377634 -0.007849153 5 6 -0.002690708 0.001036880 0.003244067 6 6 0.000534469 -0.000783473 0.002721159 7 1 -0.000928806 -0.000231880 -0.001550953 8 1 0.000004449 0.000010188 0.000079678 9 1 0.000184299 -0.000005503 0.000133137 10 6 -0.015962048 -0.000773493 -0.020743515 11 6 -0.022217254 -0.012321818 -0.016180175 12 1 -0.000155997 0.000046178 0.000237996 13 1 -0.000081996 0.000253666 0.000126338 14 1 -0.000782285 -0.000621641 -0.001054569 15 16 0.013408969 -0.006314694 0.032481138 16 8 0.024372129 0.020257383 0.010506997 17 8 0.006240964 0.005260123 0.002301980 18 1 0.001218778 0.000602388 -0.000330675 19 1 0.000277743 -0.000700858 -0.000182950 ------------------------------------------------------------------- Cartesian Forces: Max 0.032481138 RMS 0.008653023 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 = 0.000007035 at pt 29 Maximum DWI gradient std dev = 0.003425630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 3.45460 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573886 -1.141019 -0.213876 2 6 0 1.458719 -1.376886 0.581104 3 6 0 0.545519 -0.334704 0.846051 4 6 0 0.797190 0.952702 0.327080 5 6 0 1.946625 1.187511 -0.451470 6 6 0 2.823433 0.143417 -0.730133 7 1 0 -0.940802 -1.625460 1.761623 8 1 0 3.255764 -1.956941 -0.452276 9 1 0 1.259898 -2.375810 0.965312 10 6 0 -0.793539 -0.608404 1.390009 11 6 0 -0.347796 1.902265 0.380611 12 1 0 2.127719 2.179127 -0.863397 13 1 0 3.695531 0.310482 -1.359056 14 1 0 -0.205097 2.837427 -0.183463 15 16 0 -1.977861 -0.284073 -0.178837 16 8 0 -1.516816 1.276186 -0.326462 17 8 0 -1.746990 -1.351543 -1.129504 18 1 0 -0.719265 2.119512 1.396431 19 1 0 -1.138979 0.088456 2.161340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389685 0.000000 3 C 2.426492 1.410771 0.000000 4 C 2.798741 2.434980 1.410703 0.000000 5 C 2.423212 2.807203 2.442088 1.408004 0.000000 6 C 1.406616 2.427572 2.811023 2.424521 1.391610 7 H 4.060827 2.685725 2.171054 3.424245 4.598676 8 H 1.089735 2.152605 3.415075 3.888188 3.406086 9 H 2.154474 1.088575 2.165797 3.420590 3.895654 10 C 3.767715 2.513476 1.471012 2.469269 3.758304 11 C 4.260425 3.749204 2.453299 1.488465 2.543147 12 H 3.412376 3.896071 3.427085 2.166024 1.088936 13 H 2.162493 3.408043 3.898889 3.414071 2.156749 14 H 4.853010 4.594919 3.418440 2.194862 2.724694 15 S 4.631845 3.685354 2.724042 3.080012 4.200176 16 O 4.752831 4.088554 2.867573 2.426187 3.466830 17 O 4.421840 3.633648 3.192550 3.728811 4.533135 18 H 4.906016 4.199187 2.815275 2.191938 3.374957 19 H 4.575874 3.375264 2.178665 2.803601 4.189946 6 7 8 9 10 6 C 0.000000 7 H 4.848427 0.000000 8 H 2.162318 4.756301 0.000000 9 H 3.415506 2.457686 2.483645 0.000000 10 C 4.259427 1.092789 4.648594 2.742389 0.000000 11 C 3.792623 3.834540 5.345355 4.607438 2.742450 12 H 2.155434 5.548102 4.306805 4.984450 4.624058 13 H 1.088122 5.914567 2.481300 4.307106 5.343544 14 H 4.090053 4.923615 5.919103 5.535678 3.833514 15 S 4.851711 2.576858 5.501281 4.020887 1.992257 16 O 4.503763 3.620972 5.765975 4.766120 2.649732 17 O 4.825263 3.013899 5.084555 3.805096 2.794508 18 H 4.580168 3.769252 5.986322 4.930606 2.728934 19 H 4.905542 1.771033 5.507123 3.641113 1.095397 11 12 13 14 15 11 C 0.000000 12 H 2.784310 0.000000 13 H 4.680674 2.489086 0.000000 14 H 1.101394 2.517478 4.793993 0.000000 15 S 2.783912 4.836503 5.825272 3.589773 0.000000 16 O 1.502843 3.792919 5.400685 2.044145 1.633634 17 O 3.850384 5.248791 5.695266 4.562882 1.447951 18 H 1.103212 3.635340 5.509603 1.809927 3.137316 19 H 2.662117 4.918460 5.984561 3.731899 2.513748 16 17 18 19 16 O 0.000000 17 O 2.757320 0.000000 18 H 2.077414 4.414158 0.000000 19 H 2.782556 3.643203 2.210527 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): 1.7536115 0.8487952 0.7081433 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 345.1367240839 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 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) = -0.598451674558E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002057761 0.001553669 0.001218578 2 6 -0.000183348 0.000147804 0.001968205 3 6 -0.002567563 -0.003906955 -0.006996683 4 6 -0.003939700 -0.003964637 -0.007449601 5 6 -0.002124882 0.000825043 0.002560005 6 6 0.000512673 -0.000153474 0.002716464 7 1 -0.000855475 -0.000299222 -0.001460136 8 1 0.000067661 0.000045044 0.000133076 9 1 0.000211915 -0.000020445 0.000172289 10 6 -0.013237179 -0.001468124 -0.018199178 11 6 -0.013811662 -0.007627234 -0.011788056 12 1 -0.000110056 0.000066099 0.000260367 13 1 -0.000035886 0.000240470 0.000180022 14 1 -0.000375519 -0.000375605 -0.000833008 15 16 0.011264016 -0.005389565 0.030200552 16 8 0.015689643 0.014661664 0.005625710 17 8 0.006366927 0.005891153 0.002370931 18 1 0.000942057 0.000469605 -0.000384027 19 1 0.000128618 -0.000695291 -0.000295512 ------------------------------------------------------------------- Cartesian Forces: Max 0.030200552 RMS 0.006924652 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 = 0.000005847 at pt 33 Maximum DWI gradient std dev = 0.004440022 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71982 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575901 -1.139559 -0.212340 2 6 0 1.458640 -1.376995 0.582868 3 6 0 0.542501 -0.338693 0.838771 4 6 0 0.793137 0.948736 0.319659 5 6 0 1.944735 1.188224 -0.449217 6 6 0 2.823995 0.143525 -0.727319 7 1 0 -0.950511 -1.629562 1.744439 8 1 0 3.257102 -1.956122 -0.450162 9 1 0 1.262635 -2.376171 0.967683 10 6 0 -0.805746 -0.610381 1.372713 11 6 0 -0.358185 1.896691 0.370371 12 1 0 2.126712 2.180059 -0.860065 13 1 0 3.695520 0.313324 -1.356423 14 1 0 -0.207520 2.833951 -0.192355 15 16 0 -1.974036 -0.285963 -0.167630 16 8 0 -1.507785 1.285544 -0.323831 17 8 0 -1.741954 -1.346730 -1.127684 18 1 0 -0.709598 2.124937 1.392584 19 1 0 -1.138178 0.080212 2.157943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391762 0.000000 3 C 2.425064 1.408144 0.000000 4 C 2.796828 2.433351 1.410591 0.000000 5 C 2.423439 2.807461 2.440624 1.405241 0.000000 6 C 1.404656 2.427502 2.808983 2.422584 1.393498 7 H 4.062593 2.686456 2.171557 3.423145 4.597226 8 H 1.089665 2.153370 3.412694 3.886122 3.407231 9 H 2.155535 1.088510 2.164839 3.419849 3.895867 10 C 3.771996 2.517737 1.475357 2.469048 3.757600 11 C 4.262303 3.750071 2.455112 1.492224 2.545013 12 H 3.411918 3.896281 3.426350 2.164792 1.088874 13 H 2.161792 3.409055 3.896861 3.411279 2.157248 14 H 4.851455 4.594467 3.419272 2.194883 2.721506 15 S 4.629530 3.679248 2.710827 3.069068 4.196342 16 O 4.750794 4.087896 2.862422 2.412833 3.456167 17 O 4.418670 3.629147 3.178336 3.713577 4.525261 18 H 4.901756 4.197669 2.818498 2.189253 3.363799 19 H 4.571702 3.368647 2.177241 2.804211 4.186804 6 7 8 9 10 6 C 0.000000 7 H 4.847713 0.000000 8 H 2.161693 4.756776 0.000000 9 H 3.414637 2.461461 2.482866 0.000000 10 C 4.260696 1.094470 4.651949 2.749593 0.000000 11 C 3.795364 3.830583 5.346751 4.608817 2.736862 12 H 2.156686 5.546706 4.307412 4.984628 4.622895 13 H 1.088190 5.914030 2.482721 4.307410 5.344418 14 H 4.088357 4.922007 5.917337 5.536462 3.830240 15 S 4.849620 2.551249 5.498551 4.016708 1.960308 16 O 4.497926 3.617476 5.764418 4.769842 2.639252 17 O 4.819652 2.992568 5.081433 3.804979 2.769599 18 H 4.572337 3.778637 5.982095 4.932567 2.737079 19 H 4.901792 1.769048 5.501578 3.635167 1.097277 11 12 13 14 15 11 C 0.000000 12 H 2.787289 0.000000 13 H 4.682029 2.488419 0.000000 14 H 1.103548 2.514368 4.789815 0.000000 15 S 2.768465 4.834962 5.823765 3.585395 0.000000 16 O 1.475465 3.781173 5.393129 2.026214 1.646639 17 O 3.831287 5.241796 5.689835 4.550541 1.449411 18 H 1.104765 3.622446 5.499458 1.807433 3.137756 19 H 2.665220 4.917035 5.980781 3.738061 2.498206 16 17 18 19 16 O 0.000000 17 O 2.762223 0.000000 18 H 2.070692 4.412480 0.000000 19 H 2.783637 3.632637 2.224939 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): 1.7616189 0.8518657 0.7091127 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 345.4624177307 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 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) = -0.628187145637E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.001791722 0.001225368 0.001694647 2 6 0.000022925 -0.000336959 0.001400839 3 6 -0.003157984 -0.003713588 -0.006831680 4 6 -0.003766677 -0.003547049 -0.006699104 5 6 -0.001496277 0.000536485 0.001768617 6 6 0.000575997 0.000340058 0.002631443 7 1 -0.000693024 -0.000369852 -0.001273732 8 1 0.000142035 0.000083924 0.000204612 9 1 0.000222503 -0.000029730 0.000201251 10 6 -0.009950141 -0.002214494 -0.014571551 11 6 -0.006324914 -0.003189982 -0.007729234 12 1 -0.000056623 0.000077724 0.000272850 13 1 0.000029220 0.000213321 0.000240683 14 1 -0.000034515 -0.000165782 -0.000621549 15 16 0.008033145 -0.004227247 0.026490448 16 8 0.007552092 0.009328674 0.001256405 17 8 0.006392800 0.006312351 0.002236981 18 1 0.000673001 0.000365430 -0.000366630 19 1 0.000044714 -0.000688654 -0.000305296 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490448 RMS 0.005315853 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 = 0.000003883 at pt 33 Maximum DWI gradient std dev = 0.004968813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.98439 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578293 -1.138032 -0.209699 2 6 0 1.458744 -1.377751 0.584368 3 6 0 0.538015 -0.343635 0.829422 4 6 0 0.788215 0.944083 0.310963 5 6 0 1.943075 1.188755 -0.447310 6 6 0 2.824931 0.144184 -0.723728 7 1 0 -0.960063 -1.636062 1.725294 8 1 0 3.260155 -1.954422 -0.446030 9 1 0 1.266272 -2.376791 0.971105 10 6 0 -0.817278 -0.614031 1.355270 11 6 0 -0.363515 1.894401 0.361472 12 1 0 2.126253 2.181377 -0.855610 13 1 0 3.696702 0.316569 -1.351899 14 1 0 -0.206299 2.832229 -0.201285 15 16 0 -1.970850 -0.287813 -0.154925 16 8 0 -1.503000 1.293190 -0.324037 17 8 0 -1.735265 -1.340008 -1.125533 18 1 0 -0.700636 2.130660 1.387580 19 1 0 -1.137677 0.069346 2.154286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393341 0.000000 3 C 2.423546 1.406125 0.000000 4 C 2.794758 2.432133 1.410537 0.000000 5 C 2.423613 2.808183 2.439766 1.403049 0.000000 6 C 1.403258 2.427729 2.807174 2.420462 1.394706 7 H 4.063520 2.686831 2.171910 3.422566 4.596522 8 H 1.089624 2.153916 3.410492 3.883923 3.407970 9 H 2.156438 1.088436 2.164291 3.419433 3.896547 10 C 3.775395 2.521474 1.478665 2.468988 3.757510 11 C 4.263346 3.751971 2.457750 1.494034 2.544095 12 H 3.411747 3.896986 3.426006 2.163825 1.088835 13 H 2.161324 3.410030 3.895040 3.408545 2.157359 14 H 4.849432 4.594948 3.420888 2.194665 2.716863 15 S 4.628237 3.673776 2.695637 3.057296 4.193394 16 O 4.751933 4.090361 2.859267 2.403075 3.449861 17 O 4.414332 3.623103 3.159495 3.694393 4.514955 18 H 4.897655 4.197263 2.822753 2.187178 3.353090 19 H 4.566686 3.361566 2.175721 2.805719 4.184783 6 7 8 9 10 6 C 0.000000 7 H 4.846975 0.000000 8 H 2.161176 4.756705 0.000000 9 H 3.414263 2.464558 2.482385 0.000000 10 C 4.261784 1.096290 4.654759 2.756099 0.000000 11 C 3.795669 3.831455 5.347567 4.612042 2.736013 12 H 2.157707 5.546103 4.307937 4.985314 4.622410 13 H 1.088255 5.913319 2.483661 4.307845 5.345165 14 H 4.084959 4.923971 5.915085 5.538668 3.830518 15 S 4.848678 2.524814 5.497794 4.013817 1.928169 16 O 4.495660 3.615945 5.766239 4.776507 2.632068 17 O 4.812449 2.969141 5.078725 3.805264 2.743013 18 H 4.564354 3.790719 5.978117 4.935513 2.747359 19 H 4.898043 1.767484 5.495289 3.628012 1.099130 11 12 13 14 15 11 C 0.000000 12 H 2.786142 0.000000 13 H 4.680871 2.487996 0.000000 14 H 1.104959 2.508495 4.783918 0.000000 15 S 2.759030 4.834678 5.824017 3.584753 0.000000 16 O 1.459385 3.773980 5.389545 2.016220 1.657424 17 O 3.815007 5.233004 5.683464 4.538671 1.450757 18 H 1.105607 3.609124 5.489285 1.805841 3.137161 19 H 2.672888 4.916643 5.977095 3.748293 2.480765 16 17 18 19 16 O 0.000000 17 O 2.762259 0.000000 18 H 2.067554 4.408144 0.000000 19 H 2.788071 3.619475 2.242288 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): 1.7697512 0.8547586 0.7098194 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 345.7518713450 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -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) = -0.650378578611E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.001631344 0.000949416 0.002037490 2 6 0.000105497 -0.000693773 0.000762810 3 6 -0.003169128 -0.003350220 -0.006427971 4 6 -0.003244394 -0.003045113 -0.005731182 5 6 -0.000918439 0.000228264 0.001013704 6 6 0.000763181 0.000574747 0.002475783 7 1 -0.000455825 -0.000424494 -0.001006085 8 1 0.000215422 0.000115106 0.000284929 9 1 0.000207923 -0.000034054 0.000198678 10 6 -0.006467769 -0.002865193 -0.010163269 11 6 -0.001885651 -0.000466858 -0.005170614 12 1 -0.000006835 0.000072457 0.000258977 13 1 0.000104565 0.000175128 0.000296972 14 1 0.000145848 -0.000051155 -0.000474541 15 16 0.004050965 -0.002822086 0.021582841 16 8 0.002164053 0.005588518 -0.001260602 17 8 0.006248216 0.006428258 0.001846044 18 1 0.000452582 0.000296608 -0.000326807 19 1 0.000058446 -0.000675557 -0.000197156 ------------------------------------------------------------------- Cartesian Forces: Max 0.021582841 RMS 0.004042038 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 = 0.000002029 at pt 33 Maximum DWI gradient std dev = 0.004019677 at pt 35 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 = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.24877 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581317 -1.136488 -0.205783 2 6 0 1.458971 -1.379253 0.585170 3 6 0 0.532601 -0.349342 0.818216 4 6 0 0.782807 0.938946 0.301296 5 6 0 1.941810 1.188921 -0.446040 6 6 0 2.826610 0.145240 -0.719307 7 1 0 -0.967184 -1.645402 1.706341 8 1 0 3.265629 -1.951722 -0.438964 9 1 0 1.270463 -2.377737 0.975055 10 6 0 -0.826353 -0.619765 1.340455 11 6 0 -0.365252 1.894546 0.353078 12 1 0 2.126553 2.182810 -0.850468 13 1 0 3.699851 0.319999 -1.344875 14 1 0 -0.202597 2.831538 -0.210921 15 16 0 -1.969408 -0.289229 -0.141745 16 8 0 -1.502075 1.299287 -0.326415 17 8 0 -1.726823 -1.331192 -1.123396 18 1 0 -0.692694 2.136790 1.381253 19 1 0 -1.135766 0.055503 2.152674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394346 0.000000 3 C 2.421861 1.404703 0.000000 4 C 2.792704 2.431426 1.410495 0.000000 5 C 2.423679 2.809279 2.439358 1.401530 0.000000 6 C 1.402392 2.428204 2.805542 2.418415 1.395284 7 H 4.062889 2.685906 2.172071 3.422788 4.596562 8 H 1.089616 2.154201 3.408455 3.881798 3.408253 9 H 2.157178 1.088355 2.164122 3.419378 3.897598 10 C 3.777574 2.523883 1.480749 2.469580 3.758408 11 C 4.264007 3.754919 2.461204 1.494620 2.541462 12 H 3.411769 3.898078 3.425928 2.163195 1.088810 13 H 2.161019 3.410876 3.893385 3.406189 2.157229 14 H 4.847209 4.596230 3.423103 2.194377 2.711448 15 S 4.629368 3.670197 2.680520 3.046209 4.192273 16 O 4.756221 4.095529 2.857982 2.396779 3.447728 17 O 4.409080 3.615355 3.136699 3.671718 4.502071 18 H 4.894096 4.198330 2.828288 2.185918 3.343361 19 H 4.560687 3.353842 2.174425 2.808735 4.184426 6 7 8 9 10 6 C 0.000000 7 H 4.845930 0.000000 8 H 2.160690 4.755300 0.000000 9 H 3.414362 2.465392 2.482263 0.000000 10 C 4.262861 1.098015 4.656689 2.760546 0.000000 11 C 3.794478 3.837300 5.348309 4.616797 2.740308 12 H 2.158466 5.546502 4.308269 4.986383 4.623226 13 H 1.088313 5.912185 2.483937 4.308339 5.346089 14 H 4.080533 4.929856 5.912713 5.541930 3.835014 15 S 4.850168 2.501815 5.500712 4.013212 1.900723 16 O 4.497077 3.617927 5.771718 4.785530 2.630174 17 O 4.803841 2.946725 5.077212 3.805585 2.718002 18 H 4.556767 3.806048 5.974734 4.939629 2.760096 19 H 4.894563 1.766553 5.487970 3.619030 1.100647 11 12 13 14 15 11 C 0.000000 12 H 2.782213 0.000000 13 H 4.678387 2.487924 0.000000 14 H 1.105670 2.500962 4.777319 0.000000 15 S 2.754458 4.836338 5.827450 3.586864 0.000000 16 O 1.452036 3.771231 5.390389 2.012405 1.666100 17 O 3.799899 5.222183 5.676643 4.525946 1.451954 18 H 1.105913 3.595949 5.479685 1.804961 3.136095 19 H 2.685948 4.918030 5.973776 3.763476 2.465392 16 17 18 19 16 O 0.000000 17 O 2.757736 0.000000 18 H 2.067036 4.401089 0.000000 19 H 2.797689 3.606231 2.263440 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): 1.7775323 0.8570802 0.7101462 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 345.9796058523 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -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) = -0.667200144126E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 0.001639888 0.000713588 0.002175057 2 6 0.000129191 -0.000872770 0.000146148 3 6 -0.002640524 -0.002863283 -0.005656794 4 6 -0.002619008 -0.002500914 -0.004795743 5 6 -0.000506303 -0.000045118 0.000429824 6 6 0.001038703 0.000570355 0.002308588 7 1 -0.000214048 -0.000433697 -0.000723271 8 1 0.000269784 0.000128471 0.000349127 9 1 0.000169446 -0.000037603 0.000150767 10 6 -0.003459163 -0.003193838 -0.005934504 11 6 -0.000371356 0.000370647 -0.004058653 12 1 0.000023171 0.000048130 0.000209752 13 1 0.000170032 0.000138909 0.000337256 14 1 0.000168207 -0.000030221 -0.000412378 15 16 0.000294991 -0.001354685 0.016444818 16 8 -0.000396700 0.003466410 -0.001913214 17 8 0.005853826 0.006295290 0.001279690 18 1 0.000304974 0.000245755 -0.000302220 19 1 0.000144890 -0.000645427 -0.000034250 ------------------------------------------------------------------- Cartesian Forces: Max 0.016444818 RMS 0.003075534 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 = 0.000001040 at pt 33 Maximum DWI gradient std dev = 0.003711948 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.51331 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585382 -1.135031 -0.200677 2 6 0 1.459349 -1.381417 0.584879 3 6 0 0.527225 -0.355445 0.806081 4 6 0 0.777278 0.933572 0.290922 5 6 0 1.940948 1.188549 -0.445568 6 6 0 2.829441 0.146434 -0.713991 7 1 0 -0.970434 -1.657110 1.689475 8 1 0 3.273851 -1.948247 -0.428673 9 1 0 1.274573 -2.379141 0.978256 10 6 0 -0.831925 -0.627331 1.330223 11 6 0 -0.365786 1.895345 0.344063 12 1 0 2.127411 2.183832 -0.845695 13 1 0 3.705467 0.323553 -1.335068 14 1 0 -0.198508 2.830498 -0.222372 15 16 0 -1.970424 -0.289838 -0.129096 16 8 0 -1.503958 1.304194 -0.329637 17 8 0 -1.716952 -1.320264 -1.121715 18 1 0 -0.685638 2.143190 1.373390 19 1 0 -1.130809 0.039091 2.154879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.420191 1.403711 0.000000 4 C 2.791062 2.431215 1.410489 0.000000 5 C 2.423694 2.810425 2.439089 1.400556 0.000000 6 C 1.401859 2.428692 2.804051 2.416777 1.395520 7 H 4.060673 2.683278 2.172026 3.423753 4.596991 8 H 1.089629 2.154298 3.406697 3.880151 3.408284 9 H 2.157757 1.088274 2.164144 3.419620 3.898685 10 C 3.778809 2.524702 1.481869 2.471053 3.760277 11 C 4.264893 3.758494 2.465154 1.494800 2.538523 12 H 3.411838 3.899212 3.425914 2.162847 1.088788 13 H 2.160764 3.411476 3.891886 3.404447 2.157071 14 H 4.845197 4.597866 3.425586 2.194073 2.706120 15 S 4.634095 3.669420 2.667791 3.036942 4.193401 16 O 4.763313 4.102442 2.858314 2.393009 3.448796 17 O 4.403714 3.606257 3.111848 3.646437 4.486819 18 H 4.891215 4.200663 2.834793 2.185185 3.334501 19 H 4.553820 3.345393 2.173474 2.813401 4.185602 6 7 8 9 10 6 C 0.000000 7 H 4.844427 0.000000 8 H 2.160229 4.752395 0.000000 9 H 3.414652 2.463171 2.482385 0.000000 10 C 4.264168 1.099405 4.657889 2.762255 0.000000 11 C 3.793105 3.846514 5.349512 4.622144 2.748398 12 H 2.158978 5.547663 4.308400 4.987471 4.625466 13 H 1.088360 5.910578 2.483731 4.308744 5.347512 14 H 4.076073 4.938589 5.910688 5.545432 3.842962 15 S 4.855012 2.485279 5.508401 4.015149 1.881407 16 O 4.501832 3.623642 5.780626 4.795600 2.633923 17 O 4.794490 2.928062 5.077674 3.805302 2.697300 18 H 4.549722 3.824042 5.972004 4.944697 2.774716 19 H 4.891372 1.766188 5.479532 3.608067 1.101593 11 12 13 14 15 11 C 0.000000 12 H 2.777550 0.000000 13 H 4.676015 2.488048 0.000000 14 H 1.106048 2.493312 4.771151 0.000000 15 S 2.752048 4.839919 5.834926 3.589552 0.000000 16 O 1.448712 3.771859 5.395429 2.011296 1.672945 17 O 3.783424 5.209031 5.670122 4.510357 1.453038 18 H 1.106004 3.583188 5.470706 1.804479 3.134926 19 H 2.703700 4.921317 5.970779 3.783182 2.455542 16 17 18 19 16 O 0.000000 17 O 2.749642 0.000000 18 H 2.067332 4.391431 0.000000 19 H 2.812925 3.595480 2.288260 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): 1.7849376 0.8585059 0.7100491 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 346.1406502318 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000079 -0.000027 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) = -0.680325777909E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001762713 0.000505432 0.002129661 2 6 0.000187391 -0.000898646 -0.000345326 3 6 -0.001891528 -0.002346286 -0.004600883 4 6 -0.002051287 -0.002043036 -0.004024672 5 6 -0.000262618 -0.000275026 0.000022851 6 6 0.001320123 0.000468224 0.002179127 7 1 -0.000045198 -0.000386968 -0.000495098 8 1 0.000293980 0.000125591 0.000375115 9 1 0.000121453 -0.000045253 0.000071783 10 6 -0.001432794 -0.003067664 -0.002886426 11 6 -0.000180747 0.000247251 -0.003582412 12 1 0.000027302 0.000014344 0.000135260 13 1 0.000211875 0.000115630 0.000358450 14 1 0.000115515 -0.000057832 -0.000396164 15 16 -0.002267247 -0.000189572 0.012181057 16 8 -0.001545206 0.002175573 -0.001628115 17 8 0.005190052 0.006044982 0.000707607 18 1 0.000218591 0.000198084 -0.000287511 19 1 0.000227629 -0.000584828 0.000085696 ------------------------------------------------------------------- Cartesian Forces: Max 0.012181057 RMS 0.002414090 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003716653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 4.77790 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590710 -1.133781 -0.194746 2 6 0 1.460027 -1.383989 0.583417 3 6 0 0.522744 -0.361493 0.794376 4 6 0 0.771999 0.928134 0.280241 5 6 0 1.940418 1.187514 -0.445962 6 6 0 2.833628 0.147596 -0.707825 7 1 0 -0.970335 -1.669567 1.675519 8 1 0 3.284374 -1.944454 -0.415992 9 1 0 1.278043 -2.381126 0.979401 10 6 0 -0.834313 -0.635623 1.324408 11 6 0 -0.366439 1.895540 0.334163 12 1 0 2.128253 2.183940 -0.842540 13 1 0 3.713484 0.327315 -1.322774 14 1 0 -0.195526 2.828113 -0.235983 15 16 0 -1.973653 -0.289606 -0.117556 16 8 0 -1.508070 1.307894 -0.332570 17 8 0 -1.706570 -1.307569 -1.120827 18 1 0 -0.679206 2.149416 1.364254 19 1 0 -1.122890 0.021817 2.160383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 C 2.418941 1.403033 0.000000 4 C 2.790128 2.431298 1.410532 0.000000 5 C 2.423716 2.811232 2.438783 1.399947 0.000000 6 C 1.401493 2.428958 2.802850 2.415746 1.395646 7 H 4.057832 2.679721 2.171809 3.424993 4.597399 8 H 1.089638 2.154340 3.405490 3.879243 3.408275 9 H 2.158145 1.088211 2.164169 3.419957 3.899435 10 C 3.779785 2.524503 1.482459 2.473026 3.762602 11 C 4.266293 3.762103 2.469138 1.494933 2.536037 12 H 3.411858 3.899999 3.425841 2.162663 1.088770 13 H 2.160524 3.411772 3.890707 3.403377 2.156967 14 H 4.843698 4.599355 3.427993 2.193744 2.701464 15 S 4.642414 3.671403 2.658719 3.029808 4.196390 16 O 4.772920 4.110336 2.860256 2.391332 3.452451 17 O 4.399368 3.596891 3.087539 3.620036 4.470056 18 H 4.888989 4.203686 2.841498 2.184631 3.326344 19 H 4.546742 3.336850 2.172788 2.819033 4.187569 6 7 8 9 10 6 C 0.000000 7 H 4.842783 0.000000 8 H 2.159864 4.748951 0.000000 9 H 3.414822 2.458881 2.482573 0.000000 10 C 4.265817 1.100374 4.658929 2.761858 0.000000 11 C 3.792291 3.856672 5.351329 4.627151 2.757948 12 H 2.159259 5.548999 4.308387 4.988201 4.628433 13 H 1.088397 5.908930 2.483409 4.308948 5.349512 14 H 4.072294 4.948060 5.909272 5.548399 3.852315 15 S 4.863077 2.475088 5.520366 4.018868 1.870049 16 O 4.509706 3.631371 5.792430 4.805471 2.641359 17 O 4.785548 2.914213 5.080545 3.804128 2.681700 18 H 4.543214 3.842692 5.969842 4.950227 2.789639 19 H 4.888401 1.766110 5.470640 3.596294 1.101978 11 12 13 14 15 11 C 0.000000 12 H 2.773318 0.000000 13 H 4.674456 2.488099 0.000000 14 H 1.106331 2.486527 4.766074 0.000000 15 S 2.749919 4.844550 5.846082 3.591090 0.000000 16 O 1.446784 3.774966 5.404319 2.010763 1.677797 17 O 3.764685 5.193644 5.664857 4.491109 1.454007 18 H 1.106058 3.571128 5.462224 1.804254 3.133717 19 H 2.723625 4.925673 5.967932 3.804979 2.451486 16 17 18 19 16 O 0.000000 17 O 2.738867 0.000000 18 H 2.067459 4.379709 0.000000 19 H 2.831460 3.588075 2.314596 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): 1.7922887 0.8589095 0.7095549 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 346.2446418020 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 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) = -0.691072915110E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 0.001877337 0.000347374 0.001988913 2 6 0.000289530 -0.000839219 -0.000636141 3 6 -0.001230686 -0.001899946 -0.003555027 4 6 -0.001590457 -0.001724677 -0.003419029 5 6 -0.000127719 -0.000456479 -0.000255867 6 6 0.001539703 0.000375773 0.002083203 7 1 0.000031030 -0.000309037 -0.000341503 8 1 0.000290887 0.000114010 0.000364732 9 1 0.000082124 -0.000055717 -0.000003647 10 6 -0.000384967 -0.002603930 -0.001267697 11 6 -0.000276092 -0.000083426 -0.003261389 12 1 0.000014786 -0.000016104 0.000057657 13 1 0.000230770 0.000104171 0.000364095 14 1 0.000056909 -0.000092794 -0.000385909 15 16 -0.003417147 0.000421850 0.009241926 16 8 -0.002163560 0.001316954 -0.001066253 17 8 0.004347567 0.005736102 0.000237482 18 1 0.000172400 0.000156216 -0.000271991 19 1 0.000257586 -0.000491121 0.000126446 ------------------------------------------------------------------- Cartesian Forces: Max 0.009241926 RMS 0.002000416 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003860520 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26497 NET REACTION COORDINATE UP TO THIS POINT = 5.04287 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597194 -1.132744 -0.188324 2 6 0 1.461144 -1.386729 0.581091 3 6 0 0.519427 -0.367254 0.783839 4 6 0 0.767188 0.922671 0.269553 5 6 0 1.940136 1.185815 -0.447190 6 6 0 2.839105 0.148701 -0.700923 7 1 0 -0.968517 -1.681159 1.664255 8 1 0 3.296366 -1.940686 -0.402066 9 1 0 1.280820 -2.383682 0.978199 10 6 0 -0.834686 -0.643509 1.321318 11 6 0 -0.367490 1.894764 0.323614 12 1 0 2.128599 2.182952 -0.841666 13 1 0 3.723468 0.331369 -1.308542 14 1 0 -0.193984 2.824169 -0.251394 15 16 0 -1.978232 -0.288878 -0.107078 16 8 0 -1.514060 1.310484 -0.334519 17 8 0 -1.696647 -1.293610 -1.120866 18 1 0 -0.672981 2.155271 1.354316 19 1 0 -1.113351 0.005621 2.167165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395392 0.000000 3 C 2.418304 1.402593 0.000000 4 C 2.789857 2.431452 1.410597 0.000000 5 C 2.423727 2.811544 2.438416 1.399562 0.000000 6 C 1.401206 2.428968 2.802078 2.415305 1.395755 7 H 4.055503 2.676413 2.171510 3.426047 4.597609 8 H 1.089632 2.154416 3.404916 3.878998 3.408285 9 H 2.158347 1.088176 2.164134 3.420229 3.899711 10 C 3.781027 2.524112 1.482842 2.474900 3.764796 11 C 4.268166 3.765421 2.472884 1.495119 2.534144 12 H 3.411785 3.900302 3.425676 2.162535 1.088766 13 H 2.160326 3.411844 3.889988 3.402883 2.156913 14 H 4.842707 4.600451 3.430138 2.193384 2.697594 15 S 4.653304 3.675345 2.652956 3.024406 4.200477 16 O 4.784678 4.118876 2.863668 2.391525 3.458281 17 O 4.396883 3.588450 3.065456 3.593835 4.452817 18 H 4.887210 4.206914 2.847879 2.184056 3.318682 19 H 4.540082 3.329007 2.172231 2.824595 4.189450 6 7 8 9 10 6 C 0.000000 7 H 4.841534 0.000000 8 H 2.159616 4.746184 0.000000 9 H 3.414772 2.454329 2.482700 0.000000 10 C 4.267763 1.101015 4.660290 2.760670 0.000000 11 C 3.792186 3.865978 5.353609 4.631470 2.767042 12 H 2.159353 5.550056 4.308285 4.988465 4.631246 13 H 1.088423 5.907835 2.483213 4.308969 5.351944 14 H 4.069379 4.956571 5.908392 5.550555 3.861181 15 S 4.873486 2.468926 5.535059 4.023363 1.863807 16 O 4.520403 3.639045 5.806450 4.814711 2.649799 17 O 4.778040 2.904698 5.085819 3.802584 2.670182 18 H 4.537079 3.860259 5.968036 4.955895 2.803642 19 H 4.885521 1.766103 5.462111 3.585312 1.102035 11 12 13 14 15 11 C 0.000000 12 H 2.769727 0.000000 13 H 4.673764 2.487959 0.000000 14 H 1.106586 2.480720 4.762147 0.000000 15 S 2.747413 4.849291 5.859830 3.591021 0.000000 16 O 1.445387 3.779863 5.416556 2.010162 1.680816 17 O 3.744184 5.176576 5.661574 4.468790 1.454834 18 H 1.106136 3.559769 5.454007 1.804209 3.132605 19 H 2.742964 4.929916 5.965019 3.826079 2.450904 16 17 18 19 16 O 0.000000 17 O 2.726350 0.000000 18 H 2.067183 4.366829 0.000000 19 H 2.849852 3.583209 2.340009 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): 1.7999444 0.8584187 0.7087367 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 346.3093937829 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 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) = -0.700264895740E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001910809 0.000250296 0.001834556 2 6 0.000390895 -0.000750178 -0.000734933 3 6 -0.000757903 -0.001558728 -0.002738546 4 6 -0.001234551 -0.001502540 -0.002950769 5 6 -0.000045929 -0.000575746 -0.000441758 6 6 0.001662626 0.000317469 0.001992604 7 1 0.000050474 -0.000232232 -0.000239364 8 1 0.000272766 0.000099993 0.000337318 9 1 0.000058611 -0.000061938 -0.000052158 10 6 0.000063597 -0.002046283 -0.000589580 11 6 -0.000343251 -0.000331829 -0.002968929 12 1 -0.000000252 -0.000037930 -0.000005427 13 1 0.000233234 0.000097450 0.000358951 14 1 0.000016412 -0.000117820 -0.000369771 15 16 -0.003634928 0.000555028 0.007314635 16 8 -0.002497093 0.000790432 -0.000477468 17 8 0.003457257 0.005361632 -0.000130730 18 1 0.000151409 0.000126509 -0.000254918 19 1 0.000245820 -0.000383584 0.000116287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314635 RMS 0.001717276 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004229966 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.30821 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604578 -1.131842 -0.181530 2 6 0 1.462741 -1.389499 0.578341 3 6 0 0.517132 -0.372711 0.774416 4 6 0 0.762881 0.917180 0.258901 5 6 0 1.940061 1.183561 -0.449160 6 6 0 2.845657 0.149778 -0.693403 7 1 0 -0.966134 -1.691123 1.655270 8 1 0 3.309198 -1.937042 -0.387502 9 1 0 1.283204 -2.386644 0.975284 10 6 0 -0.833990 -0.650464 1.319465 11 6 0 -0.368801 1.893172 0.312649 12 1 0 2.128363 2.180975 -0.843046 13 1 0 3.734944 0.335705 -1.292820 14 1 0 -0.193591 2.818891 -0.268215 15 16 0 -1.983427 -0.288064 -0.097416 16 8 0 -1.521571 1.312289 -0.335106 17 8 0 -1.687825 -1.278837 -1.121876 18 1 0 -0.666444 2.160948 1.343909 19 1 0 -1.103287 -0.008387 2.173619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.418169 1.402312 0.000000 4 C 2.790040 2.431587 1.410662 0.000000 5 C 2.423696 2.811446 2.438001 1.399308 0.000000 6 C 1.400959 2.428819 2.801699 2.415315 1.395874 7 H 4.054210 2.673984 2.171219 3.426746 4.597652 8 H 1.089615 2.154543 3.404822 3.879195 3.408299 9 H 2.158420 1.088162 2.164056 3.420409 3.899598 10 C 3.782652 2.523967 1.483157 2.476348 3.766569 11 C 4.270352 3.768430 2.476355 1.495376 2.532734 12 H 3.411619 3.900215 3.425429 2.162408 1.088779 13 H 2.160183 3.411814 3.889683 3.402810 2.156902 14 H 4.842062 4.601156 3.431987 2.192987 2.694349 15 S 4.665707 3.680473 2.649538 3.020229 4.205135 16 O 4.798174 4.127973 2.868201 2.393256 3.465902 17 O 4.396656 3.581767 3.046117 3.568613 4.435934 18 H 4.885592 4.210130 2.853875 2.183384 3.311231 19 H 4.533998 3.322181 2.171695 2.829382 4.190666 6 7 8 9 10 6 C 0.000000 7 H 4.840965 0.000000 8 H 2.159460 4.744666 0.000000 9 H 3.414559 2.450643 2.482736 0.000000 10 C 4.269875 1.101453 4.662083 2.759582 0.000000 11 C 3.792664 3.873837 5.356157 4.635195 2.774917 12 H 2.159321 5.550733 4.308127 4.988363 4.633469 13 H 1.088439 5.907572 2.483192 4.308887 5.354598 14 H 4.067183 4.963552 5.907847 5.552010 3.868755 15 S 4.885382 2.464826 5.551139 4.028101 1.860132 16 O 4.533485 3.645627 5.822132 4.823483 2.657588 17 O 4.772525 2.898855 5.093405 3.801622 2.661585 18 H 4.531037 3.876237 5.966325 4.961613 2.816506 19 H 4.882519 1.766097 5.454271 3.575955 1.101981 11 12 13 14 15 11 C 0.000000 12 H 2.766638 0.000000 13 H 4.673751 2.487654 0.000000 14 H 1.106823 2.475649 4.759140 0.000000 15 S 2.744624 4.853754 5.875189 3.589687 0.000000 16 O 1.444261 3.786111 5.431563 2.009441 1.682539 17 O 3.722812 5.158618 5.660600 4.444418 1.455517 18 H 1.106252 3.548819 5.445738 1.804279 3.132016 19 H 2.760182 4.933268 5.961802 3.844945 2.451625 16 17 18 19 16 O 0.000000 17 O 2.713039 0.000000 18 H 2.066533 4.353785 0.000000 19 H 2.865807 3.579947 2.363317 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): 1.8080003 0.8572363 0.7076562 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 346.3477886977 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 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) = -0.708305493906E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 0.001864586 0.000198824 0.001703710 2 6 0.000465817 -0.000653828 -0.000702870 3 6 -0.000447843 -0.001301256 -0.002176114 4 6 -0.000964423 -0.001326789 -0.002594957 5 6 0.000015575 -0.000631579 -0.000557310 6 6 0.001686441 0.000280626 0.001888171 7 1 0.000049622 -0.000170486 -0.000166840 8 1 0.000249449 0.000087578 0.000308593 9 1 0.000047807 -0.000060785 -0.000071670 10 6 0.000240231 -0.001554231 -0.000345633 11 6 -0.000343465 -0.000454317 -0.002689200 12 1 -0.000009683 -0.000051490 -0.000048031 13 1 0.000224197 0.000090703 0.000345928 14 1 -0.000007291 -0.000131630 -0.000349190 15 16 -0.003423298 0.000426599 0.005957123 16 8 -0.002621592 0.000504747 0.000067550 17 8 0.002609737 0.004922713 -0.000419403 18 1 0.000145645 0.000109053 -0.000238394 19 1 0.000218489 -0.000284452 0.000088535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957123 RMS 0.001495504 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004559712 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.57373 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612616 -1.130991 -0.174342 2 6 0 1.464802 -1.392206 0.575550 3 6 0 0.515621 -0.377894 0.765763 4 6 0 0.759039 0.911683 0.248199 5 6 0 1.940200 1.180903 -0.451766 6 6 0 2.853010 0.150843 -0.685393 7 1 0 -0.963612 -1.699374 1.648227 8 1 0 3.322534 -1.933487 -0.372406 9 1 0 1.285528 -2.389761 0.971572 10 6 0 -0.832715 -0.656434 1.318038 11 6 0 -0.370149 1.891060 0.301424 12 1 0 2.127741 2.178229 -0.846308 13 1 0 3.747466 0.340220 -1.275990 14 1 0 -0.193984 2.812585 -0.286210 15 16 0 -1.988811 -0.287441 -0.088425 16 8 0 -1.530247 1.313642 -0.334098 17 8 0 -1.680478 -1.263635 -1.123856 18 1 0 -0.659122 2.166788 1.333217 19 1 0 -1.093224 -0.019929 2.178996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.418334 1.402125 0.000000 4 C 2.790484 2.431700 1.410721 0.000000 5 C 2.423625 2.811098 2.437550 1.399132 0.000000 6 C 1.400735 2.428600 2.801572 2.415613 1.396004 7 H 4.053915 2.672487 2.170987 3.427131 4.597618 8 H 1.089593 2.154709 3.405005 3.879645 3.408309 9 H 2.158422 1.088159 2.163960 3.420525 3.899247 10 C 3.784535 2.524130 1.483442 2.477342 3.767899 11 C 4.272707 3.771211 2.479587 1.495687 2.531665 12 H 3.411389 3.899894 3.425123 2.162274 1.088804 13 H 2.160087 3.411752 3.889636 3.403001 2.156920 14 H 4.841622 4.601572 3.433561 2.192550 2.691567 15 S 4.678898 3.686301 2.647640 3.016935 4.210128 16 O 4.813010 4.137559 2.873424 2.396137 3.474977 17 O 4.398843 3.577331 3.029529 3.544825 4.420042 18 H 4.883886 4.213259 2.859621 2.182598 3.303726 19 H 4.528344 3.316275 2.171116 2.833153 4.191010 6 7 8 9 10 6 C 0.000000 7 H 4.841042 0.000000 8 H 2.159362 4.744345 0.000000 9 H 3.414264 2.448086 2.482711 0.000000 10 C 4.272001 1.101764 4.664177 2.758879 0.000000 11 C 3.793536 3.880373 5.358835 4.638512 2.781581 12 H 2.159214 5.551124 4.307937 4.988040 4.635084 13 H 1.088449 5.908067 2.483300 4.308767 5.357271 14 H 4.065512 4.969120 5.907497 5.552961 3.875007 15 S 4.898132 2.461818 5.567808 4.032944 1.857647 16 O 4.548456 3.650884 5.839075 4.832034 2.664076 17 O 4.769225 2.896241 5.103283 3.802127 2.655229 18 H 4.524808 3.890907 5.964477 4.967352 2.828594 19 H 4.879205 1.766083 5.447042 3.568253 1.101931 11 12 13 14 15 11 C 0.000000 12 H 2.763911 0.000000 13 H 4.674195 2.487251 0.000000 14 H 1.107048 2.471137 4.756814 0.000000 15 S 2.741882 4.857974 5.891447 3.587574 0.000000 16 O 1.443304 3.793514 5.448759 2.008663 1.683479 17 O 3.701416 5.140621 5.661984 4.418923 1.456070 18 H 1.106404 3.537946 5.437125 1.804426 3.132472 19 H 2.774886 4.935481 5.958096 3.861219 2.452517 16 17 18 19 16 O 0.000000 17 O 2.699748 0.000000 18 H 2.065589 4.341449 0.000000 19 H 2.878375 3.577779 2.384432 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): 1.8163371 0.8555300 0.7063521 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 346.3655612442 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 0.000074 -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) = -0.715409490916E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767783 0.000174030 0.001601327 2 6 0.000512896 -0.000555099 -0.000599829 3 6 -0.000251723 -0.001097369 -0.001800703 4 6 -0.000758351 -0.001172549 -0.002321706 5 6 0.000069705 -0.000638555 -0.000620887 6 6 0.001632487 0.000251653 0.001763468 7 1 0.000045271 -0.000125215 -0.000114951 8 1 0.000225571 0.000078261 0.000284644 9 1 0.000044336 -0.000054042 -0.000070336 10 6 0.000308205 -0.001178528 -0.000273673 11 6 -0.000297819 -0.000481985 -0.002425554 12 1 -0.000012227 -0.000058551 -0.000072605 13 1 0.000207558 0.000082506 0.000326466 14 1 -0.000020771 -0.000137636 -0.000326754 15 16 -0.003061404 0.000213014 0.004903125 16 8 -0.002600032 0.000363041 0.000547233 17 8 0.001851413 0.004442275 -0.000634916 18 1 0.000147708 0.000099905 -0.000224112 19 1 0.000189394 -0.000205157 0.000059766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903125 RMS 0.001309536 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005027879 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.83930 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.621118 -1.130123 -0.166699 2 6 0 1.467296 -1.394768 0.573008 3 6 0 0.514684 -0.382811 0.757562 4 6 0 0.755616 0.906222 0.237354 5 6 0 1.940580 1.177979 -0.454908 6 6 0 2.860902 0.151886 -0.677041 7 1 0 -0.961006 -1.706167 1.642741 8 1 0 3.336211 -1.929946 -0.356672 9 1 0 1.288040 -2.392784 0.967873 10 6 0 -0.831083 -0.661585 1.316627 11 6 0 -0.371352 1.888699 0.290038 12 1 0 2.127004 2.174930 -0.851014 13 1 0 3.760627 0.344774 -1.258434 14 1 0 -0.194910 2.805504 -0.305248 15 16 0 -1.994166 -0.287133 -0.080070 16 8 0 -1.539778 1.314778 -0.331344 17 8 0 -1.674810 -1.248332 -1.126751 18 1 0 -0.650684 2.173088 1.322329 19 1 0 -1.083381 -0.029248 2.183078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395890 0.000000 3 C 2.418636 1.401994 0.000000 4 C 2.791068 2.431812 1.410770 0.000000 5 C 2.423537 2.810629 2.437074 1.399007 0.000000 6 C 1.400532 2.428352 2.801558 2.416065 1.396139 7 H 4.054320 2.671694 2.170823 3.427314 4.597568 8 H 1.089571 2.154893 3.405314 3.880231 3.408319 9 H 2.158394 1.088158 2.163863 3.420610 3.898777 10 C 3.786486 2.524494 1.483697 2.477996 3.768879 11 C 4.275134 3.773838 2.482618 1.496025 2.530829 12 H 3.411130 3.899461 3.424782 2.162145 1.088836 13 H 2.160020 3.411679 3.889700 3.403337 2.156955 14 H 4.841319 4.601798 3.434886 2.192074 2.689154 15 S 4.692439 3.692572 2.646716 3.014325 4.215362 16 O 4.828842 4.147528 2.878948 2.399827 3.485237 17 O 4.403484 3.575396 3.015567 3.522763 4.405611 18 H 4.881916 4.216268 2.865251 2.181696 3.295977 19 H 4.522907 3.311030 2.170463 2.835992 4.190550 6 7 8 9 10 6 C 0.000000 7 H 4.841562 0.000000 8 H 2.159300 4.744871 0.000000 9 H 3.413939 2.446446 2.482668 0.000000 10 C 4.274014 1.101990 4.666370 2.758507 0.000000 11 C 3.794631 3.885944 5.361558 4.641566 2.787326 12 H 2.159070 5.551354 4.307733 4.987607 4.636245 13 H 1.088453 5.909060 2.483477 4.308637 5.359804 14 H 4.064222 4.973604 5.907279 5.553573 3.880194 15 S 4.911292 2.459504 5.584645 4.037924 1.855732 16 O 4.564845 3.654874 5.856975 4.840510 2.669096 17 O 4.768179 2.896415 5.115462 3.804695 2.650707 18 H 4.518183 3.904816 5.962321 4.973076 2.840414 19 H 4.875495 1.766068 5.440199 3.561834 1.101926 11 12 13 14 15 11 C 0.000000 12 H 2.761469 0.000000 13 H 4.674903 2.486803 0.000000 14 H 1.107262 2.467137 4.755000 0.000000 15 S 2.739479 4.862113 5.908087 3.585028 0.000000 16 O 1.442471 3.802001 5.467605 2.007888 1.683961 17 O 3.680660 5.123333 5.665625 4.393012 1.456514 18 H 1.106584 3.526893 5.427959 1.804629 3.134383 19 H 2.787311 4.936667 5.953848 3.875173 2.453135 16 17 18 19 16 O 0.000000 17 O 2.687088 0.000000 18 H 2.064417 4.330467 0.000000 19 H 2.887390 3.576440 2.403831 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): 1.8247784 0.8534217 0.7048504 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 346.3649034507 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 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) = -0.721721403410E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646941 0.000163674 0.001519461 2 6 0.000539525 -0.000456153 -0.000466407 3 6 -0.000128053 -0.000927883 -0.001540402 4 6 -0.000598207 -0.001031831 -0.002100177 5 6 0.000117759 -0.000615871 -0.000648282 6 6 0.001529405 0.000224433 0.001620735 7 1 0.000041931 -0.000093809 -0.000080304 8 1 0.000202750 0.000071837 0.000265660 9 1 0.000044298 -0.000044501 -0.000057298 10 6 0.000331115 -0.000914079 -0.000270595 11 6 -0.000232132 -0.000454957 -0.002182467 12 1 -0.000010061 -0.000061056 -0.000084582 13 1 0.000186835 0.000073220 0.000301865 14 1 -0.000028984 -0.000139383 -0.000303824 15 16 -0.002674333 0.000013433 0.004032174 16 8 -0.002485880 0.000297288 0.000951340 17 8 0.001202177 0.003948395 -0.000779274 18 1 0.000152309 0.000095011 -0.000212974 19 1 0.000162603 -0.000147768 0.000035351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032174 RMS 0.001150663 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005783328 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.10490 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629953 -1.129189 -0.158552 2 6 0 1.470200 -1.397105 0.570923 3 6 0 0.514173 -0.387452 0.749614 4 6 0 0.752575 0.900848 0.226333 5 6 0 1.941222 1.174893 -0.458501 6 6 0 2.869111 0.152889 -0.668510 7 1 0 -0.958266 -1.711883 1.638325 8 1 0 3.350137 -1.926349 -0.340177 9 1 0 1.290906 -2.395510 0.964781 10 6 0 -0.829207 -0.666155 1.315002 11 6 0 -0.372285 1.886281 0.278562 12 1 0 2.126366 2.171245 -0.856801 13 1 0 3.774072 0.349238 -1.240546 14 1 0 -0.196224 2.797821 -0.325240 15 16 0 -1.999384 -0.287151 -0.072371 16 8 0 -1.549901 1.315844 -0.326776 17 8 0 -1.670912 -1.233209 -1.130451 18 1 0 -0.640962 2.180050 1.311271 19 1 0 -1.073884 -0.036839 2.185887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396044 0.000000 3 C 2.418980 1.401898 0.000000 4 C 2.791726 2.431937 1.410806 0.000000 5 C 2.423451 2.810116 2.436583 1.398922 0.000000 6 C 1.400350 2.428092 2.801567 2.416591 1.396271 7 H 4.055072 2.671307 2.170715 3.427399 4.597520 8 H 1.089549 2.155079 3.405663 3.880890 3.408334 9 H 2.158354 1.088156 2.163772 3.420685 3.898260 10 C 3.788344 2.524918 1.483917 2.478454 3.769622 11 C 4.277565 3.776354 2.485469 1.496367 2.530148 12 H 3.410867 3.898984 3.424422 2.162034 1.088870 13 H 2.159969 3.411592 3.889779 3.403740 2.156997 14 H 4.841122 4.601900 3.435977 2.191565 2.687067 15 S 4.706083 3.699168 2.646449 3.012282 4.220788 16 O 4.845376 4.157760 2.884482 2.404069 3.496450 17 O 4.410539 3.576049 3.004089 3.502621 4.392948 18 H 4.879583 4.219142 2.870865 2.180687 3.287873 19 H 4.517524 3.306175 2.169731 2.838144 4.189505 6 7 8 9 10 6 C 0.000000 7 H 4.842281 0.000000 8 H 2.159264 4.745819 0.000000 9 H 3.413607 2.445359 2.482631 0.000000 10 C 4.275829 1.102153 4.668471 2.758297 0.000000 11 C 3.795819 3.890901 5.364271 4.644442 2.792475 12 H 2.158908 5.551513 4.307527 4.987125 4.637131 13 H 1.088453 5.910257 2.483683 4.308506 5.362091 14 H 4.063222 4.977321 5.907172 5.553954 3.884610 15 S 4.924557 2.457696 5.601434 4.043127 1.854120 16 O 4.582239 3.657703 5.875574 4.848965 2.672669 17 O 4.769326 2.898813 5.129903 3.809634 2.647690 18 H 4.511045 3.918519 5.959754 4.978748 2.852426 19 H 4.871426 1.766059 5.433526 3.556214 1.101973 11 12 13 14 15 11 C 0.000000 12 H 2.759259 0.000000 13 H 4.675731 2.486343 0.000000 14 H 1.107465 2.463652 4.753587 0.000000 15 S 2.737592 4.866298 5.924729 3.582231 0.000000 16 O 1.441739 3.811506 5.487621 2.007162 1.684147 17 O 3.661006 5.107301 5.671341 4.367181 1.456865 18 H 1.106786 3.515497 5.418133 1.804883 3.137970 19 H 2.797949 4.937123 5.949131 3.887331 2.453351 16 17 18 19 16 O 0.000000 17 O 2.675483 0.000000 18 H 2.063061 4.321243 0.000000 19 H 2.893064 3.575729 2.422184 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): 1.8331704 0.8510003 0.7031721 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 346.3469570007 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 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) = -0.727354939953E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519356 0.000161269 0.001448215 2 6 0.000553297 -0.000360541 -0.000326610 3 6 -0.000047971 -0.000784412 -0.001345262 4 6 -0.000471687 -0.000904064 -0.001907138 5 6 0.000156714 -0.000578809 -0.000651911 6 6 0.001401299 0.000198184 0.001466776 7 1 0.000039747 -0.000073086 -0.000059927 8 1 0.000181498 0.000067599 0.000249899 9 1 0.000045611 -0.000034191 -0.000039343 10 6 0.000331904 -0.000738230 -0.000297138 11 6 -0.000164576 -0.000403290 -0.001962047 12 1 -0.000005928 -0.000060739 -0.000088943 13 1 0.000164859 0.000063761 0.000273778 14 1 -0.000034569 -0.000139298 -0.000280846 15 16 -0.002314765 -0.000131411 0.003295720 16 8 -0.002316663 0.000269546 0.001273014 17 8 0.000667029 0.003465677 -0.000859460 18 1 0.000156136 0.000091580 -0.000205096 19 1 0.000138709 -0.000109545 0.000016319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465677 RMS 0.001015074 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006847741 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.37052 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639024 -1.128150 -0.149887 2 6 0 1.473506 -1.399153 0.569440 3 6 0 0.513995 -0.391809 0.741831 4 6 0 0.749891 0.895598 0.215169 5 6 0 1.942121 1.171712 -0.462476 6 6 0 2.877461 0.153842 -0.659961 7 1 0 -0.955355 -1.716922 1.634444 8 1 0 3.364239 -1.922638 -0.322868 9 1 0 1.294235 -2.397801 0.962688 10 6 0 -0.827163 -0.670381 1.313008 11 6 0 -0.372883 1.883924 0.267050 12 1 0 2.125936 2.167289 -0.863411 13 1 0 3.787501 0.353518 -1.222706 14 1 0 -0.197841 2.789645 -0.346087 15 16 0 -2.004423 -0.287441 -0.065354 16 8 0 -1.560385 1.316925 -0.320421 17 8 0 -1.668783 -1.218493 -1.134811 18 1 0 -0.629939 2.187771 1.300035 19 1 0 -1.064831 -0.043281 2.187545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.419320 1.401828 0.000000 4 C 2.792426 2.432078 1.410828 0.000000 5 C 2.423376 2.809590 2.436082 1.398876 0.000000 6 C 1.400189 2.427819 2.801558 2.417148 1.396396 7 H 4.055866 2.671062 2.170639 3.427457 4.597461 8 H 1.089527 2.155255 3.406011 3.881591 3.408359 9 H 2.158308 1.088154 2.163690 3.420756 3.897726 10 C 3.789996 2.525288 1.484100 2.478838 3.770223 11 C 4.279955 3.778781 2.488158 1.496697 2.529565 12 H 3.410615 3.898491 3.424053 2.161951 1.088903 13 H 2.159926 3.411483 3.889827 3.404175 2.157039 14 H 4.841014 4.601914 3.436848 2.191032 2.685273 15 S 4.719697 3.706057 2.646672 3.010734 4.226351 16 O 4.862357 4.168144 2.889845 2.408682 3.508392 17 O 4.419891 3.579258 2.994948 3.484510 4.382207 18 H 4.876856 4.221880 2.876528 2.179582 3.279377 19 H 4.512103 3.301485 2.168929 2.839891 4.188148 6 7 8 9 10 6 C 0.000000 7 H 4.842987 0.000000 8 H 2.159248 4.746818 0.000000 9 H 3.413279 2.444485 2.482609 0.000000 10 C 4.277404 1.102272 4.670342 2.758086 0.000000 11 C 3.797008 3.895527 5.366936 4.647189 2.797297 12 H 2.158738 5.551642 4.307329 4.986623 4.637884 13 H 1.088451 5.911405 2.483897 4.308373 5.364078 14 H 4.062445 4.980509 5.907162 5.554167 3.888498 15 S 4.937720 2.456272 5.618070 4.048659 1.852692 16 O 4.600275 3.659479 5.894633 4.857408 2.674900 17 O 4.772538 2.902789 5.146492 3.817033 2.645859 18 H 4.503366 3.932474 5.956739 4.984348 2.864978 19 H 4.867116 1.766063 5.426861 3.550948 1.102068 11 12 13 14 15 11 C 0.000000 12 H 2.757234 0.000000 13 H 4.676570 2.485891 0.000000 14 H 1.107658 2.460669 4.752486 0.000000 15 S 2.736282 4.870571 5.941100 3.579247 0.000000 16 O 1.441100 3.821900 5.508371 2.006511 1.684108 17 O 3.642741 5.092845 5.678906 4.341765 1.457137 18 H 1.107004 3.503679 5.407631 1.805180 3.143274 19 H 2.807350 4.937200 5.944105 3.898260 2.453162 16 17 18 19 16 O 0.000000 17 O 2.665206 0.000000 18 H 2.061548 4.313966 0.000000 19 H 2.895795 3.575462 2.440164 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): 1.8413988 0.8483344 0.7013386 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 346.3127927227 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 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) = -0.732405320229E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001394538 0.000163479 0.001380106 2 6 0.000559284 -0.000272340 -0.000194059 3 6 0.000006100 -0.000664032 -0.001186587 4 6 -0.000371363 -0.000790947 -0.001729412 5 6 0.000183680 -0.000536819 -0.000640519 6 6 0.001264368 0.000174276 0.001309515 7 1 0.000037973 -0.000060205 -0.000050270 8 1 0.000162005 0.000064917 0.000235683 9 1 0.000047315 -0.000024300 -0.000020648 10 6 0.000319921 -0.000626803 -0.000334689 11 6 -0.000105233 -0.000345439 -0.001764142 12 1 -0.000001838 -0.000058901 -0.000089089 13 1 0.000143536 0.000054968 0.000244016 14 1 -0.000038679 -0.000138637 -0.000257883 15 16 -0.002002061 -0.000214460 0.002674066 16 8 -0.002116209 0.000259836 0.001509151 17 8 0.000241604 0.003013446 -0.000887662 18 1 0.000157453 0.000088008 -0.000199953 19 1 0.000117606 -0.000086048 0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013446 RMS 0.000899881 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008202339 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.63615 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648264 -1.126972 -0.140728 2 6 0 1.477212 -1.400868 0.568648 3 6 0 0.514089 -0.395890 0.734197 4 6 0 0.747539 0.890489 0.203940 5 6 0 1.943241 1.168475 -0.466774 6 6 0 2.885811 0.154742 -0.651537 7 1 0 -0.952271 -1.721644 1.630600 8 1 0 3.378458 -1.918762 -0.304769 9 1 0 1.298103 -2.399575 0.961818 10 6 0 -0.825014 -0.674470 1.310551 11 6 0 -0.373126 1.881687 0.255550 12 1 0 2.125725 2.163135 -0.870670 13 1 0 3.800677 0.357568 -1.205248 14 1 0 -0.199704 2.781042 -0.367663 15 16 0 -2.009276 -0.287917 -0.059029 16 8 0 -1.571017 1.318067 -0.312398 17 8 0 -1.668345 -1.204339 -1.139674 18 1 0 -0.617714 2.196262 1.288595 19 1 0 -1.056297 -0.049130 2.188221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419644 1.401782 0.000000 4 C 2.793153 2.432232 1.410831 0.000000 5 C 2.423312 2.809059 2.435579 1.398870 0.000000 6 C 1.400051 2.427535 2.801520 2.417721 1.396507 7 H 4.056487 2.670772 2.170569 3.427528 4.597364 8 H 1.089506 2.155414 3.406347 3.882321 3.408391 9 H 2.158254 1.088153 2.163617 3.420822 3.897186 10 C 3.791389 2.525533 1.484246 2.479235 3.770752 11 C 4.282273 3.781131 2.490705 1.497006 2.529027 12 H 3.410376 3.897990 3.423679 2.161900 1.088935 13 H 2.159889 3.411348 3.889834 3.404625 2.157078 14 H 4.840971 4.601859 3.437514 2.190477 2.683731 15 S 4.733220 3.713252 2.647308 3.009621 4.231988 16 O 4.879551 4.178583 2.894941 2.413530 3.520826 17 O 4.431365 3.584902 2.987976 3.468443 4.373396 18 H 4.873752 4.224498 2.882289 2.178402 3.270497 19 H 4.506608 3.296798 2.168073 2.841492 4.186739 6 7 8 9 10 6 C 0.000000 7 H 4.843536 0.000000 8 H 2.159251 4.747602 0.000000 9 H 3.412955 2.443572 2.482600 0.000000 10 C 4.278738 1.102360 4.671905 2.757757 0.000000 11 C 3.798133 3.900020 5.369521 4.649841 2.801994 12 H 2.158562 5.551748 4.307141 4.986109 4.638598 13 H 1.088446 5.912332 2.484111 4.308235 5.365759 14 H 4.061828 4.983331 5.907230 5.554254 3.892041 15 S 4.950645 2.455133 5.634512 4.054625 1.851391 16 O 4.618621 3.660318 5.913918 4.865834 2.675947 17 O 4.777627 2.907711 5.165045 3.826836 2.644915 18 H 4.495175 3.947009 5.953287 4.989875 2.878291 19 H 4.862715 1.766088 5.420109 3.545681 1.102201 11 12 13 14 15 11 C 0.000000 12 H 2.755330 0.000000 13 H 4.677339 2.485453 0.000000 14 H 1.107840 2.458140 4.751613 0.000000 15 S 2.735530 4.874900 5.957015 3.576075 0.000000 16 O 1.440546 3.832976 5.529452 2.005953 1.683880 17 O 3.625989 5.080080 5.688063 4.316963 1.457346 18 H 1.107232 3.491415 5.396501 1.805516 3.150187 19 H 2.816024 4.937225 5.938959 3.908473 2.452615 16 17 18 19 16 O 0.000000 17 O 2.656387 0.000000 18 H 2.059901 4.308643 0.000000 19 H 2.896077 3.575471 2.458346 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): 1.8493884 0.8454797 0.6993736 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 346.2637543390 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 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) = -0.736952481776E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-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 0.001276834 0.000168620 0.001310820 2 6 0.000559657 -0.000194663 -0.000076124 3 6 0.000044057 -0.000565435 -0.001049717 4 6 -0.000292549 -0.000693511 -0.001561561 5 6 0.000197541 -0.000494832 -0.000619681 6 6 0.001128321 0.000153992 0.001155876 7 1 0.000036025 -0.000052769 -0.000047627 8 1 0.000144333 0.000063317 0.000221949 9 1 0.000048953 -0.000015418 -0.000003510 10 6 0.000300240 -0.000559193 -0.000372136 11 6 -0.000058315 -0.000291349 -0.001587218 12 1 0.000001157 -0.000056340 -0.000086990 13 1 0.000123888 0.000047348 0.000214251 14 1 -0.000041763 -0.000137813 -0.000234972 15 16 -0.001738822 -0.000244860 0.002156762 16 8 -0.001899807 0.000256941 0.001661614 17 8 -0.000084540 0.002605313 -0.000877903 18 1 0.000155603 0.000083504 -0.000196634 19 1 0.000099187 -0.000072850 -0.000007201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605313 RMS 0.000802051 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009818116 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.90180 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657621 -1.125625 -0.131123 2 6 0 1.481317 -1.402235 0.568589 3 6 0 0.514415 -0.399726 0.726732 4 6 0 0.745484 0.885517 0.192740 5 6 0 1.944525 1.165206 -0.471346 6 6 0 2.894055 0.155601 -0.643352 7 1 0 -0.949046 -1.726345 1.626388 8 1 0 3.392748 -1.914672 -0.285960 9 1 0 1.302560 -2.400803 0.962269 10 6 0 -0.822810 -0.678595 1.307587 11 6 0 -0.373029 1.879582 0.244096 12 1 0 2.125676 2.158830 -0.878461 13 1 0 3.813425 0.361385 -1.188435 14 1 0 -0.201771 2.772053 -0.389824 15 16 0 -2.013956 -0.288486 -0.053372 16 8 0 -1.581603 1.319289 -0.302909 17 8 0 -1.669470 -1.190825 -1.144899 18 1 0 -0.604467 2.205463 1.276915 19 1 0 -1.048322 -0.054857 2.188095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419954 1.401761 0.000000 4 C 2.793895 2.432391 1.410813 0.000000 5 C 2.423255 2.808520 2.435081 1.398904 0.000000 6 C 1.399936 2.427238 2.801465 2.418301 1.396602 7 H 4.056816 2.670327 2.170487 3.427624 4.597207 8 H 1.089486 2.155554 3.406671 3.883068 3.408426 9 H 2.158189 1.088153 2.163553 3.420879 3.896639 10 C 3.792510 2.525624 1.484362 2.479694 3.771253 11 C 4.284495 3.783413 2.493138 1.497289 2.528487 12 H 3.410150 3.897478 3.423305 2.161880 1.088966 13 H 2.159858 3.411190 3.889810 3.405087 2.157112 14 H 4.840965 4.601741 3.437994 2.189906 2.682385 15 S 4.746629 3.720781 2.648320 3.008881 4.237628 16 O 4.896748 4.188996 2.899736 2.418504 3.533510 17 O 4.444740 3.592798 2.982984 3.454342 4.366408 18 H 4.870312 4.227021 2.888185 2.177168 3.261274 19 H 4.501037 3.292005 2.167178 2.843148 4.185488 6 7 8 9 10 6 C 0.000000 7 H 4.843848 0.000000 8 H 2.159272 4.748022 0.000000 9 H 3.412635 2.442473 2.482596 0.000000 10 C 4.279852 1.102429 4.673137 2.757253 0.000000 11 C 3.799146 3.904515 5.372001 4.652426 2.806704 12 H 2.158381 5.551826 4.306965 4.985586 4.639328 13 H 1.088441 5.912949 2.484324 4.308092 5.367156 14 H 4.061309 4.985892 5.907346 5.554243 3.895365 15 S 4.963251 2.454194 5.650754 4.061120 1.850195 16 O 4.636980 3.660356 5.933208 4.874235 2.676006 17 O 4.784368 2.913043 5.185343 3.838902 2.644598 18 H 4.486537 3.962321 5.949438 4.995342 2.892474 19 H 4.858366 1.766138 5.413220 3.540163 1.102360 11 12 13 14 15 11 C 0.000000 12 H 2.753478 0.000000 13 H 4.677976 2.485033 0.000000 14 H 1.108011 2.455976 4.750884 0.000000 15 S 2.735260 4.879210 5.972359 3.572690 0.000000 16 O 1.440067 3.844478 5.550501 2.005496 1.683490 17 O 3.610743 5.068956 5.698543 4.292864 1.457503 18 H 1.107464 3.478721 5.384825 1.805881 3.158498 19 H 2.824395 4.937453 5.933868 3.918384 2.451776 16 17 18 19 16 O 0.000000 17 O 2.649026 0.000000 18 H 2.058141 4.305135 0.000000 19 H 2.894438 3.575625 2.477157 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): 1.8570989 0.8424830 0.6973035 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 346.2015495154 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 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) = -0.741061862119E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 0.001167366 0.000175356 0.001238675 2 6 0.000555008 -0.000129067 0.000023496 3 6 0.000071126 -0.000486504 -0.000927729 4 6 -0.000231600 -0.000611500 -0.001402317 5 6 0.000199454 -0.000454975 -0.000592802 6 6 0.000998407 0.000137965 0.001010928 7 1 0.000033681 -0.000048805 -0.000048883 8 1 0.000128391 0.000062446 0.000208206 9 1 0.000050237 -0.000007789 0.000010978 10 6 0.000276295 -0.000519312 -0.000402617 11 6 -0.000024545 -0.000245446 -0.001429098 12 1 0.000002758 -0.000053515 -0.000083673 13 1 0.000106316 0.000041065 0.000185788 14 1 -0.000043996 -0.000136774 -0.000212266 15 16 -0.001519557 -0.000237701 0.001734613 16 8 -0.001678159 0.000254340 0.001737314 17 8 -0.000325167 0.002248664 -0.000843190 18 1 0.000150627 0.000077825 -0.000194139 19 1 0.000083359 -0.000066273 -0.000013282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248664 RMS 0.000718393 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011656282 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.16748 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.667058 -1.124082 -0.121133 2 6 0 1.485811 -1.403257 0.569265 3 6 0 0.514940 -0.403362 0.719468 4 6 0 0.743689 0.880662 0.181657 5 6 0 1.945905 1.161917 -0.476148 6 6 0 2.902114 0.156441 -0.635488 7 1 0 -0.945728 -1.731251 1.621526 8 1 0 3.407072 -1.910320 -0.266546 9 1 0 1.307631 -2.401495 0.964046 10 6 0 -0.820595 -0.682885 1.304116 11 6 0 -0.372629 1.877592 0.232713 12 1 0 2.125697 2.154406 -0.886700 13 1 0 3.825626 0.364997 -1.172443 14 1 0 -0.204009 2.762700 -0.412421 15 16 0 -2.018486 -0.289069 -0.048329 16 8 0 -1.591976 1.320586 -0.292203 17 8 0 -1.671999 -1.177952 -1.150369 18 1 0 -0.590418 2.215272 1.264960 19 1 0 -1.040911 -0.060831 2.187349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420260 1.401764 0.000000 4 C 2.794643 2.432544 1.410774 0.000000 5 C 2.423198 2.807969 2.434596 1.398976 0.000000 6 C 1.399840 2.426932 2.801408 2.418888 1.396677 7 H 4.056814 2.669686 2.170380 3.427746 4.596977 8 H 1.089466 2.155675 3.406989 3.883822 3.408458 9 H 2.158110 1.088155 2.163496 3.420923 3.896082 10 C 3.793377 2.525560 1.484453 2.480237 3.771757 11 C 4.286602 3.785636 2.495488 1.497546 2.527899 12 H 3.409934 3.896954 3.422936 2.161888 1.088996 13 H 2.159836 3.411012 3.889775 3.405559 2.157142 14 H 4.840965 4.601564 3.438314 2.189321 2.681174 15 S 4.759923 3.728665 2.649684 3.008450 4.243204 16 O 4.913759 4.199312 2.904232 2.423511 3.546210 17 O 4.459781 3.602731 2.979762 3.442053 4.361053 18 H 4.866589 4.229476 2.894239 2.175907 3.251760 19 H 4.495401 3.287040 2.166258 2.844997 4.184543 6 7 8 9 10 6 C 0.000000 7 H 4.843902 0.000000 8 H 2.159306 4.748026 0.000000 9 H 3.412319 2.441134 2.482591 0.000000 10 C 4.280782 1.102488 4.674050 2.756559 0.000000 11 C 3.800010 3.909091 5.374354 4.654966 2.811516 12 H 2.158192 5.551863 4.306798 4.985050 4.640100 13 H 1.088435 5.913235 2.484534 4.307942 5.368312 14 H 4.060830 4.988254 5.907478 5.554154 3.898555 15 S 4.975494 2.453389 5.666812 4.068207 1.849091 16 O 4.655096 3.659741 5.952301 4.882599 2.675286 17 O 4.792517 2.918393 5.207155 3.853052 2.644707 18 H 4.477529 3.978495 5.945245 5.000768 2.907546 19 H 4.854180 1.766216 5.406178 3.534237 1.102539 11 12 13 14 15 11 C 0.000000 12 H 2.751608 0.000000 13 H 4.678435 2.484630 0.000000 14 H 1.108172 2.454077 4.750218 0.000000 15 S 2.735370 4.883410 5.987076 3.569059 0.000000 16 O 1.439652 3.856135 5.571210 2.005142 1.682966 17 O 3.596891 5.059311 5.710084 4.269461 1.457622 18 H 1.107697 3.465635 5.372699 1.806265 3.167937 19 H 2.832788 4.938062 5.928973 3.928299 2.450714 16 17 18 19 16 O 0.000000 17 O 2.643018 0.000000 18 H 2.056291 4.303208 0.000000 19 H 2.891394 3.575835 2.496876 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): 1.8645197 0.8393840 0.6951559 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 346.1281622627 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 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) = -0.744785420054E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 0.001065706 0.000182574 0.001163395 2 6 0.000545021 -0.000075588 0.000103668 3 6 0.000090283 -0.000424317 -0.000817444 4 6 -0.000185072 -0.000543085 -0.001252165 5 6 0.000191885 -0.000417882 -0.000561809 6 6 0.000877376 0.000125827 0.000877869 7 1 0.000030984 -0.000046763 -0.000051771 8 1 0.000113977 0.000061997 0.000194300 9 1 0.000050956 -0.000001437 0.000022426 10 6 0.000250626 -0.000495370 -0.000422644 11 6 -0.000002651 -0.000208783 -0.001287446 12 1 0.000003126 -0.000050644 -0.000079641 13 1 0.000090844 0.000036029 0.000159506 14 1 -0.000045478 -0.000135314 -0.000190017 15 16 -0.001336003 -0.000208224 0.001396763 16 8 -0.001459516 0.000248563 0.001747142 17 8 -0.000495002 0.001944949 -0.000793730 18 1 0.000142971 0.000071059 -0.000191644 19 1 0.000069967 -0.000063590 -0.000016759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944949 RMS 0.000645874 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013669356 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.43318 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676544 -1.122324 -0.110818 2 6 0 1.490678 -1.403953 0.570647 3 6 0 0.515640 -0.406848 0.712434 4 6 0 0.742111 0.875891 0.170763 5 6 0 1.947317 1.158612 -0.481140 6 6 0 2.909940 0.157285 -0.627989 7 1 0 -0.942367 -1.736515 1.615846 8 1 0 3.421405 -1.905668 -0.246637 9 1 0 1.313317 -2.401683 0.967088 10 6 0 -0.818397 -0.687430 1.300167 11 6 0 -0.371976 1.875685 0.221408 12 1 0 2.125694 2.149880 -0.895324 13 1 0 3.837216 0.368450 -1.157371 14 1 0 -0.206394 2.752995 -0.435319 15 16 0 -2.022889 -0.289604 -0.043821 16 8 0 -1.601997 1.321937 -0.280545 17 8 0 -1.675764 -1.165660 -1.156003 18 1 0 -0.575792 2.225565 1.252692 19 1 0 -1.034041 -0.067309 2.186147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420569 1.401792 0.000000 4 C 2.795386 2.432683 1.410714 0.000000 5 C 2.423134 2.807404 2.434129 1.399082 0.000000 6 C 1.399763 2.426622 2.801365 2.419479 1.396733 7 H 4.056490 2.668847 2.170242 3.427885 4.596671 8 H 1.089446 2.155778 3.407308 3.884573 3.408481 9 H 2.158016 1.088158 2.163447 3.420950 3.895514 10 C 3.794025 2.525358 1.484524 2.480869 3.772281 11 C 4.288578 3.787805 2.497784 1.497779 2.527228 12 H 3.409722 3.896414 3.422574 2.161918 1.089026 13 H 2.159823 3.410821 3.889746 3.406041 2.157166 14 H 4.840943 4.601330 3.438499 2.188725 2.680042 15 S 4.773110 3.736910 2.651377 3.008263 4.248660 16 O 4.930429 4.209470 2.908452 2.428472 3.558728 17 O 4.476257 3.614479 2.978104 3.431378 4.357108 18 H 4.862634 4.231889 2.900466 2.174639 3.242011 19 H 4.489716 3.281869 2.165324 2.847124 4.183994 6 7 8 9 10 6 C 0.000000 7 H 4.843711 0.000000 8 H 2.159352 4.747627 0.000000 9 H 3.412007 2.439558 2.482579 0.000000 10 C 4.281568 1.102543 4.674680 2.755687 0.000000 11 C 3.800702 3.913795 5.376563 4.657481 2.816482 12 H 2.157996 5.551850 4.306638 4.984502 4.640924 13 H 1.088429 5.913207 2.484743 4.307787 5.369275 14 H 4.060341 4.990454 5.907594 5.554005 3.901664 15 S 4.987360 2.452667 5.682705 4.075915 1.848072 16 O 4.672762 3.658625 5.971026 4.890909 2.673992 17 O 4.801839 2.923507 5.230267 3.869092 2.645100 18 H 4.468228 3.995540 5.940762 5.006169 2.923466 19 H 4.850236 1.766323 5.398982 3.527818 1.102729 11 12 13 14 15 11 C 0.000000 12 H 2.749659 0.000000 13 H 4.678684 2.484245 0.000000 14 H 1.108323 2.452342 4.749547 0.000000 15 S 2.735751 4.887420 6.001155 3.565155 0.000000 16 O 1.439287 3.867702 5.591333 2.004892 1.682335 17 O 3.584257 5.050924 5.722451 4.246679 1.457710 18 H 1.107928 3.452205 5.360216 1.806659 3.178224 19 H 2.841436 4.939161 5.924369 3.938426 2.449487 16 17 18 19 16 O 0.000000 17 O 2.638182 0.000000 18 H 2.054375 4.302575 0.000000 19 H 2.887412 3.576051 2.517659 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): 1.8716618 0.8362158 0.6929573 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 346.0456722642 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 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) = -0.748163579371E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970716 0.000189073 0.001085485 2 6 0.000529470 -0.000033267 0.000164832 3 6 0.000103342 -0.000375264 -0.000717389 4 6 -0.000149776 -0.000485747 -0.001111851 5 6 0.000178050 -0.000383502 -0.000527841 6 6 0.000766445 0.000116811 0.000758281 7 1 0.000028099 -0.000045514 -0.000054853 8 1 0.000100834 0.000061697 0.000180242 9 1 0.000050953 0.000003720 0.000030863 10 6 0.000225006 -0.000479164 -0.000431301 11 6 0.000009501 -0.000180538 -0.001160068 12 1 0.000002630 -0.000047822 -0.000075125 13 1 0.000077325 0.000032017 0.000135893 14 1 -0.000046307 -0.000133271 -0.000168502 15 16 -0.001180068 -0.000168927 0.001130707 16 8 -0.001250330 0.000238422 0.001704310 17 8 -0.000607948 0.001690721 -0.000736628 18 1 0.000133283 0.000063480 -0.000188621 19 1 0.000058775 -0.000062924 -0.000018436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704310 RMS 0.000581917 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015820991 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.69891 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686056 -1.120336 -0.100239 2 6 0 1.495889 -1.404350 0.572688 3 6 0 0.516494 -0.410233 0.705651 4 6 0 0.740712 0.871175 0.160109 5 6 0 1.948708 1.155295 -0.486287 6 6 0 2.917502 0.158155 -0.620871 7 1 0 -0.939000 -1.742234 1.609265 8 1 0 3.435726 -1.900685 -0.226338 9 1 0 1.319592 -2.401412 0.971294 10 6 0 -0.816233 -0.692288 1.295790 11 6 0 -0.371121 1.873820 0.210177 12 1 0 2.125585 2.145267 -0.904276 13 1 0 3.848173 0.371790 -1.143249 14 1 0 -0.208912 2.742944 -0.458411 15 16 0 -2.027185 -0.290053 -0.039759 16 8 0 -1.611568 1.323314 -0.268190 17 8 0 -1.680605 -1.153853 -1.161742 18 1 0 -0.560793 2.236225 1.240077 19 1 0 -1.027668 -0.074463 2.184629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420889 1.401843 0.000000 4 C 2.796115 2.432802 1.410636 0.000000 5 C 2.423058 2.806823 2.433687 1.399217 0.000000 6 C 1.399701 2.426311 2.801350 2.420071 1.396769 7 H 4.055883 2.667835 2.170071 3.428030 4.596289 8 H 1.089427 2.155866 3.407634 3.885312 3.408491 9 H 2.157907 1.088164 2.163407 3.420958 3.894932 10 C 3.794489 2.525038 1.484581 2.481585 3.772832 11 C 4.290414 3.789926 2.500050 1.497990 2.526449 12 H 3.409511 3.895859 3.422224 2.161967 1.089057 13 H 2.159821 3.410623 3.889739 3.406529 2.157185 14 H 4.840874 4.601039 3.438572 2.188121 2.678942 15 S 4.786195 3.745504 2.653372 3.008263 4.253956 16 O 4.946635 4.219421 2.912421 2.433328 3.570905 17 O 4.493956 3.627825 2.977814 3.422105 4.354345 18 H 4.858495 4.234281 2.906871 2.173386 3.232079 19 H 4.483996 3.276476 2.164383 2.849575 4.183887 6 7 8 9 10 6 C 0.000000 7 H 4.843304 0.000000 8 H 2.159405 4.746870 0.000000 9 H 3.411699 2.437778 2.482554 0.000000 10 C 4.282245 1.102599 4.675068 2.754660 0.000000 11 C 3.801209 3.918645 5.378617 4.659981 2.821629 12 H 2.157792 5.551777 4.306483 4.983942 4.641800 13 H 1.088424 5.912906 2.484951 4.307629 5.370089 14 H 4.059803 4.992508 5.907668 5.553808 3.904725 15 S 4.998851 2.451991 5.698451 4.084236 1.847130 16 O 4.689825 3.657153 5.989248 4.899143 2.672310 17 O 4.812120 2.928251 5.254483 3.886828 2.645684 18 H 4.458704 4.013412 5.936039 5.011564 2.940161 19 H 4.846577 1.766455 5.391636 3.520867 1.102927 11 12 13 14 15 11 C 0.000000 12 H 2.747586 0.000000 13 H 4.678706 2.483875 0.000000 14 H 1.108467 2.450692 4.748822 0.000000 15 S 2.736305 4.891183 6.014612 3.560963 0.000000 16 O 1.438958 3.878985 5.610694 2.004738 1.681628 17 O 3.572634 5.043567 5.735444 4.224403 1.457777 18 H 1.108154 3.438481 5.347461 1.807054 3.189101 19 H 2.850495 4.940804 5.920113 3.948899 2.448145 16 17 18 19 16 O 0.000000 17 O 2.634304 0.000000 18 H 2.052413 4.302946 0.000000 19 H 2.882887 3.576256 2.539573 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): 1.8785498 0.8330047 0.6907307 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 345.9560692401 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 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) = -0.751227773067E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881268 0.000193856 0.001005673 2 6 0.000508306 -0.000000616 0.000208428 3 6 0.000111572 -0.000335887 -0.000626793 4 6 -0.000122849 -0.000436766 -0.000981979 5 6 0.000160981 -0.000351469 -0.000491535 6 6 0.000666018 0.000109889 0.000652555 7 1 0.000025205 -0.000044303 -0.000057324 8 1 0.000088713 0.000061306 0.000166103 9 1 0.000050141 0.000007813 0.000036538 10 6 0.000200527 -0.000465298 -0.000429345 11 6 0.000014229 -0.000159018 -0.001045088 12 1 0.000001680 -0.000045075 -0.000070226 13 1 0.000065560 0.000028773 0.000115126 14 1 -0.000046600 -0.000130605 -0.000147958 15 16 -0.001045048 -0.000128591 0.000923254 16 8 -0.001055366 0.000224232 0.001622644 17 8 -0.000676086 0.001479395 -0.000676242 18 1 0.000122257 0.000055418 -0.000184861 19 1 0.000049491 -0.000063054 -0.000018970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622644 RMS 0.000524531 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018101201 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.96465 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695570 -1.118113 -0.089449 2 6 0 1.501410 -1.404477 0.575326 3 6 0 0.517483 -0.413556 0.699129 4 6 0 0.739457 0.866488 0.149726 5 6 0 1.950042 1.151968 -0.491551 6 6 0 2.924792 0.159069 -0.614128 7 1 0 -0.935654 -1.748455 1.601768 8 1 0 3.450011 -1.895354 -0.205748 9 1 0 1.326413 -2.400730 0.976542 10 6 0 -0.814113 -0.697490 1.291037 11 6 0 -0.370114 1.871962 0.199007 12 1 0 2.125319 2.140577 -0.913501 13 1 0 3.858505 0.375063 -1.130057 14 1 0 -0.211557 2.732546 -0.481621 15 16 0 -2.031391 -0.290398 -0.036055 16 8 0 -1.620622 1.324688 -0.255356 17 8 0 -1.686378 -1.142423 -1.167550 18 1 0 -0.545596 2.247151 1.227081 19 1 0 -1.021740 -0.082389 2.182908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421222 1.401915 0.000000 4 C 2.796823 2.432897 1.410542 0.000000 5 C 2.422967 2.806228 2.433272 1.399375 0.000000 6 C 1.399652 2.426004 2.801371 2.420662 1.396786 7 H 4.055038 2.666681 2.169866 3.428170 4.595833 8 H 1.089409 2.155942 3.407969 3.886031 3.408484 9 H 2.157784 1.088171 2.163374 3.420943 3.894339 10 C 3.794804 2.524623 1.484628 2.482377 3.773416 11 C 4.292105 3.792001 2.502307 1.498184 2.525546 12 H 3.409298 3.895290 3.421887 2.162029 1.089088 13 H 2.159828 3.410424 3.889765 3.407022 2.157198 14 H 4.840740 4.600691 3.438551 2.187511 2.677842 15 S 4.799179 3.754417 2.655640 3.008405 4.259074 16 O 4.962290 4.229121 2.916167 2.438035 3.582634 17 O 4.512688 3.642565 2.978714 3.414032 4.352557 18 H 4.854215 4.236674 2.913457 2.172161 3.222007 19 H 4.478250 3.270859 2.163441 2.852369 4.184239 6 7 8 9 10 6 C 0.000000 7 H 4.842715 0.000000 8 H 2.159464 4.745815 0.000000 9 H 3.411395 2.435840 2.482516 0.000000 10 C 4.282844 1.102658 4.675254 2.753504 0.000000 11 C 3.801525 3.923645 5.380507 4.662473 2.826968 12 H 2.157581 5.551641 4.306329 4.983371 4.642723 13 H 1.088419 5.912373 2.485157 4.307467 5.370794 14 H 4.059191 4.994417 5.907677 5.553568 3.907754 15 S 5.009984 2.451334 5.714058 4.093129 1.846257 16 O 4.706185 3.655449 6.006868 4.907274 2.670392 17 O 4.823178 2.932573 5.279627 3.906069 2.646405 18 H 4.449014 4.032048 5.931123 5.016970 2.957551 19 H 4.843225 1.766610 5.384151 3.513381 1.103128 11 12 13 14 15 11 C 0.000000 12 H 2.745363 0.000000 13 H 4.678497 2.483520 0.000000 14 H 1.108603 2.449069 4.748010 0.000000 15 S 2.736950 4.894670 6.027484 3.556476 0.000000 16 O 1.438654 3.889847 5.629185 2.004675 1.680872 17 O 3.561817 5.037029 5.748904 4.202496 1.457827 18 H 1.108376 3.424505 5.334502 1.807443 3.200353 19 H 2.860064 4.943006 5.916231 3.959795 2.446725 16 17 18 19 16 O 0.000000 17 O 2.631171 0.000000 18 H 2.050424 4.304051 0.000000 19 H 2.878135 3.576449 2.562631 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): 1.8852145 0.8297720 0.6884952 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 345.8611285488 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 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) = -0.754002972504E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796348 0.000196042 0.000924839 2 6 0.000481963 0.000023897 0.000236331 3 6 0.000115833 -0.000303077 -0.000545194 4 6 -0.000102064 -0.000393837 -0.000862740 5 6 0.000143302 -0.000321392 -0.000453384 6 6 0.000575932 0.000104287 0.000560253 7 1 0.000022436 -0.000042683 -0.000058813 8 1 0.000077424 0.000060633 0.000151978 9 1 0.000048505 0.000010981 0.000039799 10 6 0.000177749 -0.000450440 -0.000418416 11 6 0.000013655 -0.000142313 -0.000940997 12 1 0.000000631 -0.000042387 -0.000064993 13 1 0.000055354 0.000026066 0.000097165 14 1 -0.000046490 -0.000127404 -0.000128544 15 16 -0.000925881 -0.000092480 0.000761761 16 8 -0.000877717 0.000207117 0.001515161 17 8 -0.000709316 0.001303022 -0.000614930 18 1 0.000110531 0.000047192 -0.000180414 19 1 0.000041806 -0.000063223 -0.000018861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515161 RMS 0.000472291 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020539086 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.23041 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705062 -1.115659 -0.078500 2 6 0 1.507199 -1.404364 0.578494 3 6 0 0.518589 -0.416846 0.692868 4 6 0 0.738322 0.861811 0.139630 5 6 0 1.951300 1.148635 -0.496896 6 6 0 2.931813 0.160041 -0.607736 7 1 0 -0.932343 -1.755194 1.593377 8 1 0 3.464231 -1.889675 -0.184959 9 1 0 1.333718 -2.399683 0.982698 10 6 0 -0.812039 -0.703045 1.285961 11 6 0 -0.368999 1.870079 0.187871 12 1 0 2.124873 2.135823 -0.922940 13 1 0 3.868246 0.378303 -1.117738 14 1 0 -0.214331 2.721792 -0.504915 15 16 0 -2.035521 -0.290636 -0.032627 16 8 0 -1.629128 1.326032 -0.242221 17 8 0 -1.692952 -1.131266 -1.173400 18 1 0 -0.530333 2.258272 1.213665 19 1 0 -1.016203 -0.091131 2.181069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421572 1.402006 0.000000 4 C 2.797506 2.432966 1.410433 0.000000 5 C 2.422858 2.805618 2.432885 1.399554 0.000000 6 C 1.399613 2.425701 2.801431 2.421248 1.396785 7 H 4.053998 2.665415 2.169630 3.428296 4.595309 8 H 1.089391 2.156006 3.408315 3.886723 3.408459 9 H 2.157647 1.088180 2.163348 3.420907 3.893734 10 C 3.794997 2.524128 1.484668 2.483237 3.774035 11 C 4.293651 3.794032 2.504568 1.498362 2.524515 12 H 3.409081 3.894707 3.421564 2.162102 1.089119 13 H 2.159846 3.410226 3.889827 3.407518 2.157206 14 H 4.840529 4.600283 3.438446 2.186896 2.676723 15 S 4.812058 3.763605 2.658148 3.008656 4.264011 16 O 4.977335 4.238535 2.919710 2.442566 3.593855 17 O 4.532282 3.658508 2.980649 3.406977 4.351572 18 H 4.849834 4.239090 2.920227 2.170977 3.211825 19 H 4.472485 3.265025 2.162503 2.855508 4.185044 6 7 8 9 10 6 C 0.000000 7 H 4.841976 0.000000 8 H 2.159524 4.744516 0.000000 9 H 3.411095 2.433789 2.482462 0.000000 10 C 4.283390 1.102722 4.675274 2.752239 0.000000 11 C 3.801654 3.928792 5.382230 4.664961 2.832499 12 H 2.157364 5.551435 4.306173 4.982790 4.643691 13 H 1.088415 5.911650 2.485363 4.307304 5.371419 14 H 4.058493 4.996176 5.907607 5.553283 3.910755 15 S 5.020783 2.450678 5.729521 4.102528 1.845444 16 O 4.721792 3.653612 6.023816 4.915266 2.668357 17 O 4.834863 2.936472 5.305538 3.926623 2.647232 18 H 4.439204 4.051383 5.926058 5.022408 2.975564 19 H 4.840180 1.766782 5.376536 3.505372 1.103332 11 12 13 14 15 11 C 0.000000 12 H 2.742976 0.000000 13 H 4.678060 2.483177 0.000000 14 H 1.108734 2.447443 4.747096 0.000000 15 S 2.737627 4.897881 6.039818 3.551692 0.000000 16 O 1.438364 3.900213 5.646755 2.004696 1.680089 17 O 3.551617 5.031141 5.762709 4.180819 1.457867 18 H 1.108592 3.410307 5.321393 1.807824 3.211817 19 H 2.870201 4.945761 5.912726 3.971152 2.445254 16 17 18 19 16 O 0.000000 17 O 2.628589 0.000000 18 H 2.048420 4.305663 0.000000 19 H 2.873389 3.576638 2.586819 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): 1.8916874 0.8265349 0.6862649 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 345.7623617439 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 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) = -0.756509760340E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715470 0.000195296 0.000843682 2 6 0.000450798 0.000041782 0.000250705 3 6 0.000116882 -0.000274760 -0.000472158 4 6 -0.000085534 -0.000354960 -0.000754176 5 6 0.000126550 -0.000292812 -0.000413724 6 6 0.000495819 0.000099102 0.000480527 7 1 0.000019865 -0.000040436 -0.000059205 8 1 0.000066839 0.000059536 0.000137971 9 1 0.000046089 0.000013343 0.000041017 10 6 0.000156841 -0.000432756 -0.000400427 11 6 0.000009475 -0.000128672 -0.000846632 12 1 -0.000000267 -0.000039720 -0.000059472 13 1 0.000046523 0.000023719 0.000081842 14 1 -0.000046113 -0.000123858 -0.000110328 15 16 -0.000818975 -0.000063069 0.000635111 16 8 -0.000718875 0.000188503 0.001393108 17 8 -0.000715459 0.001153699 -0.000553875 18 1 0.000098637 0.000039053 -0.000175508 19 1 0.000035434 -0.000062990 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393108 RMS 0.000424226 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023202554 at pt 72 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.49618 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714510 -1.112983 -0.067438 2 6 0 1.513209 -1.404036 0.582116 3 6 0 0.519797 -0.420120 0.686860 4 6 0 0.737285 0.857136 0.129824 5 6 0 1.952480 1.145302 -0.502281 6 6 0 2.938578 0.161080 -0.601659 7 1 0 -0.929074 -1.762435 1.584140 8 1 0 3.478351 -1.883661 -0.164059 9 1 0 1.341431 -2.398314 0.989623 10 6 0 -0.810011 -0.708945 1.280609 11 6 0 -0.367811 1.868150 0.176735 12 1 0 2.124251 2.131018 -0.932524 13 1 0 3.877442 0.381537 -1.106209 14 1 0 -0.217241 2.710666 -0.528297 15 16 0 -2.039582 -0.290772 -0.029408 16 8 0 -1.637077 1.327323 -0.228914 17 8 0 -1.700210 -1.120297 -1.179270 18 1 0 -0.515102 2.269551 1.199783 19 1 0 -1.011008 -0.100689 2.179172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421939 1.402116 0.000000 4 C 2.798160 2.433007 1.410310 0.000000 5 C 2.422731 2.804996 2.432527 1.399748 0.000000 6 C 1.399584 2.425405 2.801532 2.421828 1.396767 7 H 4.052801 2.664065 2.169365 3.428402 4.594719 8 H 1.089373 2.156062 3.408674 3.887387 3.408415 9 H 2.157498 1.088190 2.163331 3.420848 3.893119 10 C 3.795092 2.523568 1.484704 2.484158 3.774690 11 C 4.295052 3.796020 2.506842 1.498528 2.523355 12 H 3.408859 3.894113 3.421255 2.162182 1.089151 13 H 2.159872 3.410032 3.889928 3.408014 2.157208 14 H 4.840232 4.599809 3.438263 2.186279 2.675580 15 S 4.824817 3.773015 2.660862 3.008993 4.268779 16 O 4.991740 4.247633 2.923064 2.446909 3.604550 17 O 4.552578 3.675466 2.983474 3.400787 4.351252 18 H 4.845387 4.241556 2.927189 2.169839 3.201550 19 H 4.466708 3.258983 2.161572 2.858984 4.186281 6 7 8 9 10 6 C 0.000000 7 H 4.841111 0.000000 8 H 2.159586 4.743025 0.000000 9 H 3.410800 2.431663 2.482393 0.000000 10 C 4.283900 1.102791 4.675155 2.750881 0.000000 11 C 3.801604 3.934075 5.383789 4.667441 2.838220 12 H 2.157141 5.551159 4.306015 4.982199 4.644700 13 H 1.088411 5.910769 2.485567 4.307138 5.371990 14 H 4.057704 4.997772 5.907445 5.552946 3.913726 15 S 5.031274 2.450012 5.744824 4.112348 1.844683 16 O 4.736631 3.651717 6.040051 4.923079 2.666286 17 O 4.847052 2.939971 5.332061 3.948291 2.648145 18 H 4.429306 4.071365 5.920887 5.027907 2.994151 19 H 4.837435 1.766967 5.368804 3.496867 1.103535 11 12 13 14 15 11 C 0.000000 12 H 2.740425 0.000000 13 H 4.677407 2.482847 0.000000 14 H 1.108862 2.445808 4.746078 0.000000 15 S 2.738294 4.900836 6.051667 3.546610 0.000000 16 O 1.438082 3.910062 5.663398 2.004795 1.679298 17 O 3.541871 5.025777 5.776767 4.159235 1.457899 18 H 1.108803 3.395896 5.308168 1.808193 3.223384 19 H 2.880934 4.949042 5.909587 3.982985 2.443752 16 17 18 19 16 O 0.000000 17 O 2.626405 0.000000 18 H 2.046411 4.307603 0.000000 19 H 2.868808 3.576833 2.612119 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): 1.8979980 0.8233075 0.6840500 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 345.6610243582 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000221 0.000069 -0.000043 Ang= 0.03 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) = -0.758765817533E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638180 0.000191288 0.000763105 2 6 0.000415762 0.000054192 0.000253566 3 6 0.000115166 -0.000249175 -0.000407264 4 6 -0.000072139 -0.000318920 -0.000655884 5 6 0.000111906 -0.000265474 -0.000373054 6 6 0.000424957 0.000094076 0.000412191 7 1 0.000017525 -0.000037503 -0.000058532 8 1 0.000056891 0.000057932 0.000124191 9 1 0.000042983 0.000014997 0.000040558 10 6 0.000137759 -0.000411460 -0.000377202 11 6 0.000002945 -0.000116688 -0.000761098 12 1 -0.000000864 -0.000037039 -0.000053719 13 1 0.000038904 0.000021611 0.000068918 14 1 -0.000045609 -0.000120224 -0.000093283 15 16 -0.000721873 -0.000040941 0.000534190 16 8 -0.000578984 0.000169710 0.001265456 17 8 -0.000700596 0.001024575 -0.000493663 18 1 0.000086964 0.000031167 -0.000170482 19 1 0.000030123 -0.000062125 -0.000017989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265456 RMS 0.000379685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026213754 at pt 71 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.76195 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723884 -1.110103 -0.056312 2 6 0 1.519386 -1.403520 0.586117 3 6 0 0.521088 -0.423386 0.681089 4 6 0 0.736334 0.852460 0.120302 5 6 0 1.953592 1.141977 -0.507664 6 6 0 2.945108 0.162190 -0.595854 7 1 0 -0.925844 -1.770146 1.574120 8 1 0 3.492328 -1.877338 -0.143133 9 1 0 1.349463 -2.396667 0.997172 10 6 0 -0.808028 -0.715169 1.275023 11 6 0 -0.366579 1.866162 0.165555 12 1 0 2.123483 2.126181 -0.942176 13 1 0 3.886153 0.384784 -1.095371 14 1 0 -0.220304 2.699135 -0.551809 15 16 0 -2.043579 -0.290819 -0.026342 16 8 0 -1.644480 1.328544 -0.215516 17 8 0 -1.708044 -1.109449 -1.185138 18 1 0 -0.499960 2.280989 1.185374 19 1 0 -1.006111 -0.111037 2.177256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422323 1.402241 0.000000 4 C 2.798785 2.433022 1.410176 0.000000 5 C 2.422588 2.804362 2.432193 1.399956 0.000000 6 C 1.399562 2.425115 2.801670 2.422402 1.396733 7 H 4.051479 2.662652 2.169073 3.428482 4.594066 8 H 1.089355 2.156109 3.409045 3.888019 3.408351 9 H 2.157338 1.088201 2.163319 3.420768 3.892494 10 C 3.795106 2.522950 1.484738 2.485135 3.775382 11 C 4.296316 3.797967 2.509135 1.498685 2.522074 12 H 3.408631 3.893507 3.420958 2.162269 1.089184 13 H 2.159906 3.409840 3.890065 3.408509 2.157205 14 H 4.839840 4.599258 3.437999 2.185658 2.674418 15 S 4.837439 3.782582 2.663747 3.009403 4.273400 16 O 5.005491 4.256388 2.926234 2.451062 3.614731 17 O 4.573426 3.693254 2.987058 3.395327 4.351490 18 H 4.840915 4.244111 2.934363 2.168755 3.191182 19 H 4.460922 3.252749 2.160652 2.862779 4.187921 6 7 8 9 10 6 C 0.000000 7 H 4.840142 0.000000 8 H 2.159648 4.741381 0.000000 9 H 3.410508 2.429489 2.482311 0.000000 10 C 4.284387 1.102867 4.674919 2.749437 0.000000 11 C 3.801385 3.939488 5.385187 4.669914 2.844128 12 H 2.156911 5.550812 4.305853 4.981599 4.645751 13 H 1.088407 5.909756 2.485769 4.306971 5.372523 14 H 4.056829 4.999184 5.907178 5.552541 3.916658 15 S 5.041483 2.449330 5.759943 4.122488 1.843966 16 O 4.750721 3.649810 6.055552 4.930670 2.664230 17 O 4.859644 2.943104 5.359038 3.970863 2.649128 18 H 4.419341 4.091968 5.915656 5.033513 3.013289 19 H 4.834969 1.767161 5.360968 3.487898 1.103738 11 12 13 14 15 11 C 0.000000 12 H 2.737716 0.000000 13 H 4.676552 2.482527 0.000000 14 H 1.108987 2.444177 4.744963 0.000000 15 S 2.738926 4.903575 6.063083 3.541225 0.000000 16 O 1.437804 3.919414 5.679148 2.004967 1.678512 17 O 3.532444 5.020850 5.791013 4.137607 1.457925 18 H 1.109011 3.381256 5.294845 1.808551 3.234998 19 H 2.892276 4.952814 5.906790 3.995292 2.442234 16 17 18 19 16 O 0.000000 17 O 2.624503 0.000000 18 H 2.044400 4.309741 0.000000 19 H 2.864484 3.577042 2.638524 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): 1.9041725 0.8201026 0.6818575 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 345.5581607222 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 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) = -0.760786924195E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564394 0.000184099 0.000683863 2 6 0.000377723 0.000062117 0.000246954 3 6 0.000111134 -0.000225367 -0.000349978 4 6 -0.000061043 -0.000284822 -0.000567371 5 6 0.000099709 -0.000239171 -0.000331873 6 6 0.000362571 0.000088946 0.000353981 7 1 0.000015411 -0.000033932 -0.000056898 8 1 0.000047561 0.000055784 0.000110748 9 1 0.000039311 0.000016020 0.000038760 10 6 0.000120354 -0.000386487 -0.000350309 11 6 -0.000005117 -0.000105354 -0.000683676 12 1 -0.000001105 -0.000034310 -0.000047817 13 1 0.000032340 0.000019668 0.000058124 14 1 -0.000045113 -0.000116796 -0.000077289 15 16 -0.000632941 -0.000025581 0.000452017 16 8 -0.000457134 0.000151825 0.001138786 17 8 -0.000669498 0.000910315 -0.000434711 18 1 0.000075769 0.000023590 -0.000165731 19 1 0.000025673 -0.000060544 -0.000017581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138786 RMS 0.000338243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029753191 at pt 71 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.02774 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733154 -1.107040 -0.045167 2 6 0 1.525675 -1.402839 0.590413 3 6 0 0.522445 -0.426644 0.675533 4 6 0 0.735458 0.847787 0.111053 5 6 0 1.954656 1.138674 -0.512997 6 6 0 2.951425 0.163375 -0.590269 7 1 0 -0.922651 -1.778283 1.563386 8 1 0 3.506113 -1.870745 -0.122269 9 1 0 1.357718 -2.394782 1.005199 10 6 0 -0.806090 -0.721690 1.269239 11 6 0 -0.365327 1.864109 0.154272 12 1 0 2.122614 2.121337 -0.951808 13 1 0 3.894440 0.388058 -1.085107 14 1 0 -0.223545 2.687154 -0.575537 15 16 0 -2.047514 -0.290794 -0.023387 16 8 0 -1.651364 1.329684 -0.202067 17 8 0 -1.716351 -1.098679 -1.190978 18 1 0 -0.484938 2.292625 1.170355 19 1 0 -1.001475 -0.122125 2.175345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422723 1.402382 0.000000 4 C 2.799382 2.433012 1.410031 0.000000 5 C 2.422427 2.803716 2.431882 1.400177 0.000000 6 C 1.399547 2.424829 2.801843 2.422970 1.396685 7 H 4.050053 2.661191 2.168758 3.428534 4.593354 8 H 1.089337 2.156151 3.409427 3.888622 3.408268 9 H 2.157168 1.088213 2.163315 3.420666 3.891859 10 C 3.795050 2.522280 1.484770 2.486167 3.776114 11 C 4.297451 3.799875 2.511453 1.498835 2.520679 12 H 3.408397 3.892891 3.420671 2.162361 1.089216 13 H 2.159948 3.409652 3.890237 3.409005 2.157197 14 H 4.839346 4.598614 3.437646 2.185031 2.673248 15 S 4.849899 3.792239 2.666764 3.009880 4.277903 16 O 5.018590 4.264773 2.929217 2.455034 3.624437 17 O 4.594676 3.711685 2.991271 3.390485 4.352206 18 H 4.836459 4.246805 2.941783 2.167728 3.180707 19 H 4.455131 3.246340 2.159745 2.866874 4.189929 6 7 8 9 10 6 C 0.000000 7 H 4.839084 0.000000 8 H 2.159710 4.739613 0.000000 9 H 3.410218 2.427288 2.482217 0.000000 10 C 4.284860 1.102949 4.674582 2.747911 0.000000 11 C 3.801011 3.945026 5.386432 4.672377 2.850224 12 H 2.156677 5.550394 4.305685 4.980991 4.646844 13 H 1.088404 5.908631 2.485970 4.306801 5.373031 14 H 4.055874 5.000387 5.906796 5.552044 3.919538 15 S 5.051437 2.448630 5.774842 4.132839 1.843282 16 O 4.764100 3.647918 6.070312 4.937987 2.662211 17 O 4.872553 2.945903 5.386312 3.994118 2.650164 18 H 4.409319 4.113193 5.910416 5.039290 3.032987 19 H 4.832758 1.767361 5.353041 3.478506 1.103939 11 12 13 14 15 11 C 0.000000 12 H 2.734855 0.000000 13 H 4.675511 2.482215 0.000000 14 H 1.109111 2.442579 4.743764 0.000000 15 S 2.739511 4.906150 6.074117 3.535521 0.000000 16 O 1.437525 3.928325 5.694064 2.005212 1.677739 17 O 3.523220 5.016310 5.805392 4.115796 1.457949 18 H 1.109215 3.366340 5.281424 1.808899 3.246647 19 H 2.904228 4.957030 5.904305 4.008064 2.440711 16 17 18 19 16 O 0.000000 17 O 2.622807 0.000000 18 H 2.042387 4.311985 0.000000 19 H 2.860453 3.577267 2.666052 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): 1.9102331 0.8169321 0.6796923 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 345.4546651420 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 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) = -0.762587651998E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494170 0.000173957 0.000606732 2 6 0.000337719 0.000066338 0.000232817 3 6 0.000105171 -0.000202764 -0.000299676 4 6 -0.000051756 -0.000252187 -0.000487984 5 6 0.000089910 -0.000213828 -0.000290770 6 6 0.000307799 0.000083672 0.000304587 7 1 0.000013504 -0.000029837 -0.000054438 8 1 0.000038864 0.000053095 0.000097756 9 1 0.000035222 0.000016473 0.000035941 10 6 0.000104470 -0.000358252 -0.000321012 11 6 -0.000014247 -0.000094036 -0.000613723 12 1 -0.000001003 -0.000031509 -0.000041865 13 1 0.000026683 0.000017853 0.000049179 14 1 -0.000044754 -0.000113882 -0.000062135 15 16 -0.000551145 -0.000015953 0.000383558 16 8 -0.000351694 0.000135636 0.001017470 17 8 -0.000626021 0.000807198 -0.000377490 18 1 0.000065189 0.000016281 -0.000161660 19 1 0.000021920 -0.000058256 -0.000017286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017470 RMS 0.000299635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034094905 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.29353 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742289 -1.103822 -0.034050 2 6 0 1.532016 -1.402018 0.594923 3 6 0 0.523846 -0.429888 0.670167 4 6 0 0.734650 0.843127 0.102062 5 6 0 1.955697 1.135408 -0.518228 6 6 0 2.957556 0.164635 -0.584849 7 1 0 -0.919490 -1.786789 1.552017 8 1 0 3.519652 -1.863932 -0.101552 9 1 0 1.366093 -2.392701 1.013555 10 6 0 -0.804194 -0.728473 1.263290 11 6 0 -0.364075 1.861990 0.142818 12 1 0 2.121703 2.116514 -0.961325 13 1 0 3.902368 0.391372 -1.075296 14 1 0 -0.226997 2.674653 -0.599605 15 16 0 -2.051387 -0.290713 -0.020511 16 8 0 -1.657764 1.330735 -0.188571 17 8 0 -1.725028 -1.087958 -1.196766 18 1 0 -0.470043 2.304532 1.154614 19 1 0 -0.997067 -0.133890 2.173450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423137 1.402536 0.000000 4 C 2.799956 2.432978 1.409875 0.000000 5 C 2.422252 2.803059 2.431590 1.400409 0.000000 6 C 1.399537 2.424547 2.802046 2.423532 1.396624 7 H 4.048540 2.659692 2.168424 3.428558 4.592587 8 H 1.089319 2.156186 3.409821 3.889198 3.408168 9 H 2.156989 1.088226 2.163315 3.420545 3.891214 10 C 3.794934 2.521559 1.484803 2.487251 3.776885 11 C 4.298468 3.801751 2.513803 1.498980 2.519176 12 H 3.408157 3.892263 3.420391 2.162458 1.089249 13 H 2.159996 3.409464 3.890439 3.409501 2.157184 14 H 4.838738 4.597856 3.437188 2.184397 2.672088 15 S 4.862166 3.801912 2.669875 3.010418 4.282320 16 O 5.031044 4.272762 2.932003 2.458835 3.633721 17 O 4.616176 3.730566 2.995986 3.386157 4.353333 18 H 4.832068 4.249707 2.949501 2.166762 3.170090 19 H 4.449338 3.239778 2.158854 2.871246 4.192262 6 7 8 9 10 6 C 0.000000 7 H 4.837948 0.000000 8 H 2.159771 4.737744 0.000000 9 H 3.409930 2.425069 2.482111 0.000000 10 C 4.285327 1.103037 4.674153 2.746302 0.000000 11 C 3.800493 3.950686 5.387536 4.674833 2.856512 12 H 2.156436 5.549912 4.305511 4.980374 4.647983 13 H 1.088402 5.907409 2.486170 4.306629 5.373525 14 H 4.054847 5.001349 5.906284 5.551424 3.922346 15 S 5.061159 2.447913 5.789478 4.143286 1.842625 16 O 4.776819 3.646046 6.084332 4.944976 2.660229 17 O 4.885696 2.948401 5.413714 4.017823 2.651234 18 H 4.399242 4.135074 5.905227 5.045324 3.053291 19 H 4.830773 1.767562 5.345038 3.468733 1.104137 11 12 13 14 15 11 C 0.000000 12 H 2.731851 0.000000 13 H 4.674298 2.481910 0.000000 14 H 1.109235 2.441056 4.742501 0.000000 15 S 2.740042 4.908621 6.084818 3.529468 0.000000 16 O 1.437248 3.936873 5.708218 2.005532 1.676984 17 O 3.514097 5.012127 5.819859 4.093647 1.457974 18 H 1.109416 3.351075 5.267890 1.809239 3.258353 19 H 2.916793 4.961639 5.902094 4.021287 2.439190 16 17 18 19 16 O 0.000000 17 O 2.621270 0.000000 18 H 2.040369 4.314275 0.000000 19 H 2.856709 3.577504 2.694750 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): 1.9161986 0.8138079 0.6775578 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 345.3513472061 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 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) = -0.764181907540E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427727 0.000161260 0.000532474 2 6 0.000296842 0.000067513 0.000213050 3 6 0.000097667 -0.000181125 -0.000255661 4 6 -0.000043992 -0.000220784 -0.000417032 5 6 0.000082142 -0.000189461 -0.000250388 6 6 0.000259783 0.000078293 0.000262704 7 1 0.000011780 -0.000025369 -0.000051299 8 1 0.000030841 0.000049902 0.000085325 9 1 0.000030877 0.000016411 0.000032398 10 6 0.000089974 -0.000327472 -0.000290315 11 6 -0.000024227 -0.000082417 -0.000550613 12 1 -0.000000617 -0.000028634 -0.000035982 13 1 0.000021797 0.000016149 0.000041806 14 1 -0.000044647 -0.000111785 -0.000047525 15 16 -0.000475869 -0.000010862 0.000325385 16 8 -0.000260635 0.000121682 0.000904060 17 8 -0.000573440 0.000712936 -0.000322617 18 1 0.000055257 0.000009099 -0.000158660 19 1 0.000018743 -0.000055336 -0.000017110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904060 RMS 0.000263727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039570854 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.55932 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751250 -1.100483 -0.023009 2 6 0 1.538347 -1.401084 0.599560 3 6 0 0.525272 -0.433110 0.664964 4 6 0 0.733902 0.838491 0.093311 5 6 0 1.956746 1.132196 -0.523304 6 6 0 2.963523 0.165972 -0.579539 7 1 0 -0.916356 -1.795606 1.540094 8 1 0 3.532884 -1.856956 -0.081075 9 1 0 1.374481 -2.390470 1.022087 10 6 0 -0.802344 -0.735479 1.257207 11 6 0 -0.362843 1.859810 0.131109 12 1 0 2.120814 2.111748 -0.970623 13 1 0 3.910000 0.394734 -1.065813 14 1 0 -0.230708 2.661541 -0.624172 15 16 0 -2.055195 -0.290595 -0.017687 16 8 0 -1.663716 1.331692 -0.175004 17 8 0 -1.733968 -1.077268 -1.202475 18 1 0 -0.455267 2.316814 1.138012 19 1 0 -0.992857 -0.146255 2.171578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423566 1.402702 0.000000 4 C 2.800508 2.432923 1.409710 0.000000 5 C 2.422063 2.802390 2.431313 1.400652 0.000000 6 C 1.399533 2.424266 2.802276 2.424091 1.396549 7 H 4.046952 2.658161 2.168073 3.428557 4.591770 8 H 1.089301 2.156215 3.410227 3.889749 3.408051 9 H 2.156800 1.088240 2.163320 3.420403 3.890559 10 C 3.794761 2.520787 1.484838 2.488391 3.777700 11 C 4.299379 3.803603 2.516193 1.499123 2.517573 12 H 3.407910 3.891623 3.420117 2.162560 1.089282 13 H 2.160050 3.409276 3.890668 3.409998 2.157166 14 H 4.838005 4.596955 3.436602 2.183750 2.670959 15 S 4.874203 3.811525 2.673038 3.011016 4.286684 16 O 5.042866 4.280329 2.934576 2.462481 3.642644 17 O 4.637765 3.749698 3.001072 3.382245 4.354811 18 H 4.827799 4.252904 2.957585 2.165862 3.159288 19 H 4.443546 3.233083 2.157982 2.875867 4.194876 6 7 8 9 10 6 C 0.000000 7 H 4.836744 0.000000 8 H 2.159833 4.735788 0.000000 9 H 3.409642 2.422834 2.481997 0.000000 10 C 4.285791 1.103128 4.673641 2.744603 0.000000 11 C 3.799844 3.956473 5.388512 4.677287 2.863002 12 H 2.156189 5.549371 4.305328 4.979747 4.649171 13 H 1.088399 5.906103 2.486370 4.306454 5.374011 14 H 4.053759 5.002031 5.905624 5.550641 3.925061 15 S 5.070666 2.447181 5.803804 4.153707 1.841986 16 O 4.788934 3.644187 6.097619 4.951581 2.658268 17 O 4.898991 2.950625 5.441065 4.041736 2.652316 18 H 4.389103 4.157676 5.900160 5.051726 3.074274 19 H 4.828982 1.767762 5.336973 3.458629 1.104334 11 12 13 14 15 11 C 0.000000 12 H 2.728707 0.000000 13 H 4.672928 2.481609 0.000000 14 H 1.109361 2.439663 4.741194 0.000000 15 S 2.740518 4.911048 6.095227 3.523022 0.000000 16 O 1.436970 3.945144 5.721690 2.005932 1.676252 17 O 3.504976 5.008286 5.834367 4.070985 1.458000 18 H 1.109616 3.335354 5.254216 1.809573 3.270167 19 H 2.929970 4.966584 5.900116 4.034948 2.437679 16 17 18 19 16 O 0.000000 17 O 2.619871 0.000000 18 H 2.038338 4.316567 0.000000 19 H 2.853213 3.577746 2.724696 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): 1.9220843 0.8107427 0.6754578 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 345.2489933311 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 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) = -0.765583413441E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000365423 0.000146556 0.000461831 2 6 0.000256193 0.000066235 0.000189520 3 6 0.000089031 -0.000160450 -0.000217207 4 6 -0.000037568 -0.000190543 -0.000353856 5 6 0.000075834 -0.000166171 -0.000211422 6 6 0.000217740 0.000072849 0.000227095 7 1 0.000010211 -0.000020701 -0.000047636 8 1 0.000023553 0.000046262 0.000073572 9 1 0.000026448 0.000015894 0.000028415 10 6 0.000076780 -0.000295045 -0.000259050 11 6 -0.000034994 -0.000070413 -0.000493678 12 1 -0.000000035 -0.000025696 -0.000030292 13 1 0.000017559 0.000014550 0.000035738 14 1 -0.000044889 -0.000110791 -0.000033094 15 16 -0.000406790 -0.000009149 0.000275229 16 8 -0.000181784 0.000110303 0.000799751 17 8 -0.000514696 0.000626377 -0.000270806 18 1 0.000045942 0.000001826 -0.000157085 19 1 0.000016042 -0.000051895 -0.000017025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799751 RMS 0.000230503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 48 Maximum DWI gradient std dev = 0.046765006 at pt 95 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.82512 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759998 -1.097058 -0.012096 2 6 0 1.544603 -1.400063 0.604239 3 6 0 0.526698 -0.436297 0.659899 4 6 0 0.733208 0.833896 0.084789 5 6 0 1.957832 1.129062 -0.528165 6 6 0 2.969346 0.167385 -0.574283 7 1 0 -0.913245 -1.804669 1.527709 8 1 0 3.545745 -1.849887 -0.060937 9 1 0 1.382774 -2.388135 1.030647 10 6 0 -0.800541 -0.742668 1.251023 11 6 0 -0.361651 1.857570 0.119051 12 1 0 2.120015 2.107079 -0.979590 13 1 0 3.917390 0.398155 -1.056532 14 1 0 -0.234732 2.647699 -0.649424 15 16 0 -2.058933 -0.290459 -0.014896 16 8 0 -1.669258 1.332552 -0.161324 17 8 0 -1.743060 -1.066597 -1.208080 18 1 0 -0.440596 2.329598 1.120374 19 1 0 -0.988821 -0.159138 2.169732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424007 1.402880 0.000000 4 C 2.801044 2.432851 1.409535 0.000000 5 C 2.421861 2.801709 2.431047 1.400907 0.000000 6 C 1.399534 2.423984 2.802528 2.424649 1.396463 7 H 4.045297 2.656599 2.167711 3.428535 4.590913 8 H 1.089281 2.156239 3.410642 3.890281 3.407918 9 H 2.156604 1.088255 2.163329 3.420244 3.889893 10 C 3.794536 2.519960 1.484876 2.489587 3.778559 11 C 4.300201 3.805441 2.518632 1.499266 2.515873 12 H 3.407656 3.890971 3.419845 2.162667 1.089314 13 H 2.160108 3.409086 3.890917 3.410498 2.157143 14 H 4.837128 4.595877 3.435860 2.183085 2.669887 15 S 4.885971 3.820998 2.676211 3.011671 4.291024 16 O 5.054067 4.287444 2.936913 2.465984 3.651269 17 O 4.659274 3.768876 3.006397 3.378651 4.356581 18 H 4.823719 4.256499 2.966121 2.165035 3.148242 19 H 4.437760 3.226283 2.157131 2.880710 4.197723 6 7 8 9 10 6 C 0.000000 7 H 4.835481 0.000000 8 H 2.159895 4.733754 0.000000 9 H 3.409354 2.420579 2.481876 0.000000 10 C 4.286255 1.103224 4.673048 2.742807 0.000000 11 C 3.799076 3.962394 5.389376 4.679748 2.869708 12 H 2.155934 5.548782 4.305137 4.979109 4.650413 13 H 1.088397 5.904724 2.486568 4.306276 5.374492 14 H 4.052619 5.002386 5.904795 5.549648 3.927649 15 S 5.079972 2.446439 5.817761 4.163982 1.841357 16 O 4.800500 3.642327 6.110176 4.957742 2.656301 17 O 4.912349 2.952606 5.468174 4.065611 2.653386 18 H 4.378896 4.181086 5.895295 5.058630 3.096038 19 H 4.827351 1.767959 5.328865 3.448247 1.104528 11 12 13 14 15 11 C 0.000000 12 H 2.725424 0.000000 13 H 4.671412 2.481310 0.000000 14 H 1.109490 2.438465 4.739864 0.000000 15 S 2.740937 4.913494 6.105377 3.516121 0.000000 16 O 1.436694 3.953232 5.734557 2.006419 1.675545 17 O 3.495757 5.004775 5.848859 4.047609 1.458031 18 H 1.109815 3.319050 5.240366 1.809904 3.282156 19 H 2.943764 4.971803 5.898327 4.049028 2.436182 16 17 18 19 16 O 0.000000 17 O 2.618599 0.000000 18 H 2.036286 4.318824 0.000000 19 H 2.849905 3.577984 2.755996 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): 1.9279017 0.8077505 0.6733968 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 345.1484222817 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 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) = -0.766806155630E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307671 0.000130420 0.000395636 2 6 0.000216983 0.000063035 0.000163992 3 6 0.000079628 -0.000140751 -0.000183642 4 6 -0.000032433 -0.000161589 -0.000297817 5 6 0.000070470 -0.000144158 -0.000174639 6 6 0.000180943 0.000067488 0.000196585 7 1 0.000008779 -0.000016012 -0.000043610 8 1 0.000017077 0.000042263 0.000062612 9 1 0.000022108 0.000014987 0.000024258 10 6 0.000064841 -0.000261974 -0.000227961 11 6 -0.000046514 -0.000058088 -0.000442227 12 1 0.000000639 -0.000022729 -0.000024925 13 1 0.000013863 0.000013053 0.000030729 14 1 -0.000045556 -0.000111156 -0.000018412 15 16 -0.000343831 -0.000009768 0.000231666 16 8 -0.000113027 0.000101755 0.000704858 17 8 -0.000452546 0.000547119 -0.000222867 18 1 0.000037162 -0.000005826 -0.000157248 19 1 0.000013741 -0.000048069 -0.000016989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704858 RMS 0.000200061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056364198 at pt 95 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 10.09091 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768490 -1.093589 -0.001365 2 6 0 1.550723 -1.398982 0.608880 3 6 0 0.528102 -0.439437 0.654953 4 6 0 0.732561 0.829358 0.076485 5 6 0 1.958979 1.126028 -0.532752 6 6 0 2.975038 0.168873 -0.569028 7 1 0 -0.910156 -1.813913 1.514958 8 1 0 3.558163 -1.842799 -0.041243 9 1 0 1.390866 -2.385746 1.039088 10 6 0 -0.798790 -0.749997 1.244774 11 6 0 -0.360525 1.855272 0.106544 12 1 0 2.119367 2.102551 -0.988113 13 1 0 3.924584 0.401640 -1.047343 14 1 0 -0.239139 2.632987 -0.675560 15 16 0 -2.062593 -0.290322 -0.012120 16 8 0 -1.674425 1.333313 -0.147477 17 8 0 -1.752182 -1.055932 -1.213557 18 1 0 -0.426020 2.343022 1.101502 19 1 0 -0.984940 -0.172447 2.167917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424460 1.403069 0.000000 4 C 2.801569 2.432762 1.409350 0.000000 5 C 2.421648 2.801014 2.430789 1.401173 0.000000 6 C 1.399541 2.423698 2.802796 2.425207 1.396366 7 H 4.043579 2.655008 2.167343 3.428498 4.590022 8 H 1.089261 2.156258 3.411067 3.890798 3.407771 9 H 2.156399 1.088272 2.163340 3.420067 3.889215 10 C 3.794259 2.519078 1.484917 2.490842 3.779465 11 C 4.300949 3.807280 2.521130 1.499413 2.514079 12 H 3.407395 3.890306 3.419574 2.162780 1.089345 13 H 2.160170 3.408891 3.891184 3.411004 2.157115 14 H 4.836087 4.594580 3.434925 2.182395 2.668903 15 S 4.897419 3.830250 2.679351 3.012377 4.295363 16 O 5.064652 4.294077 2.938990 2.469355 3.659649 17 O 4.680523 3.787894 3.011825 3.375273 4.358573 18 H 4.819907 4.260608 2.975203 2.164289 3.136890 19 H 4.431988 3.219405 2.156302 2.885742 4.200751 6 7 8 9 10 6 C 0.000000 7 H 4.834167 0.000000 8 H 2.159957 4.731645 0.000000 9 H 3.409064 2.418294 2.481749 0.000000 10 C 4.286721 1.103322 4.672375 2.740908 0.000000 11 C 3.798199 3.968456 5.390147 4.682226 2.876642 12 H 2.155670 5.548158 4.304937 4.978460 4.651714 13 H 1.088395 5.903285 2.486767 4.306093 5.374973 14 H 4.051437 5.002354 5.903771 5.548388 3.930072 15 S 5.089079 2.445692 5.831288 4.173994 1.840729 16 O 4.811562 3.640443 6.122005 4.963401 2.654294 17 O 4.925664 2.954376 5.494837 4.089202 2.654420 18 H 4.368614 4.205406 5.890728 5.066183 3.118693 19 H 4.825846 1.768150 5.320737 3.437645 1.104720 11 12 13 14 15 11 C 0.000000 12 H 2.722000 0.000000 13 H 4.669761 2.481011 0.000000 14 H 1.109622 2.437540 4.738536 0.000000 15 S 2.741293 4.916013 6.115291 3.508685 0.000000 16 O 1.436420 3.961218 5.746885 2.007005 1.674869 17 O 3.486328 5.001572 5.863260 4.023289 1.458069 18 H 1.110014 3.302015 5.226304 1.810235 3.294393 19 H 2.958174 4.977234 5.896685 4.063500 2.434705 16 17 18 19 16 O 0.000000 17 O 2.617453 0.000000 18 H 2.034202 4.321006 0.000000 19 H 2.846709 3.578207 2.788766 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): 1.9336583 0.8048464 0.6713812 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 345.0505221809 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 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) = -0.767864778131E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 0.000255051 0.000113633 0.000334671 2 6 0.000180231 0.000058474 0.000138185 3 6 0.000069895 -0.000122277 -0.000154359 4 6 -0.000028493 -0.000134012 -0.000248485 5 6 0.000065401 -0.000123636 -0.000140775 6 6 0.000148869 0.000062178 0.000170176 7 1 0.000007467 -0.000011485 -0.000039387 8 1 0.000011495 0.000038009 0.000052572 9 1 0.000018018 0.000013777 0.000020175 10 6 0.000054138 -0.000229296 -0.000197786 11 6 -0.000058743 -0.000045595 -0.000395576 12 1 0.000001304 -0.000019784 -0.000020012 13 1 0.000010628 0.000011653 0.000026558 14 1 -0.000046685 -0.000113086 -0.000003027 15 16 -0.000287023 -0.000011807 0.000193682 16 8 -0.000052455 0.000096166 0.000619215 17 8 -0.000389695 0.000475289 -0.000179486 18 1 0.000028818 -0.000014187 -0.000159388 19 1 0.000011780 -0.000044013 -0.000016954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619215 RMS 0.000172602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069378817 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.35671 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776678 -1.090118 0.009126 2 6 0 1.556644 -1.397871 0.613409 3 6 0 0.529460 -0.442514 0.650113 4 6 0 0.731951 0.824895 0.068397 5 6 0 1.960207 1.123119 -0.537007 6 6 0 2.980604 0.170433 -0.563736 7 1 0 -0.907090 -1.823268 1.501950 8 1 0 3.570066 -1.835774 -0.022106 9 1 0 1.398662 -2.383350 1.047282 10 6 0 -0.797095 -0.757419 1.238502 11 6 0 -0.359493 1.852913 0.093490 12 1 0 2.118922 2.098210 -0.996082 13 1 0 3.931612 0.405192 -1.038152 14 1 0 -0.244005 2.617246 -0.702767 15 16 0 -2.066164 -0.290202 -0.009347 16 8 0 -1.679242 1.333973 -0.133408 17 8 0 -1.761206 -1.045259 -1.218890 18 1 0 -0.411538 2.357217 1.081183 19 1 0 -0.981199 -0.186084 2.166137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.424922 1.403268 0.000000 4 C 2.802088 2.432662 1.409157 0.000000 5 C 2.421426 2.800305 2.430535 1.401451 0.000000 6 C 1.399552 2.423408 2.803077 2.425768 1.396257 7 H 4.041804 2.653386 2.166975 3.428454 4.589111 8 H 1.089239 2.156271 3.411501 3.891303 3.407611 9 H 2.156188 1.088289 2.163354 3.419876 3.888526 10 C 3.793930 2.518136 1.484963 2.492157 3.780420 11 C 4.301641 3.809133 2.523698 1.499567 2.512197 12 H 3.407128 3.889627 3.419302 2.162899 1.089377 13 H 2.160235 3.408689 3.891463 3.411514 2.157082 14 H 4.834860 4.593019 3.433754 2.181675 2.668041 15 S 4.908495 3.839205 2.682414 3.013127 4.299717 16 O 5.074619 4.300194 2.940778 2.472598 3.667825 17 O 4.701322 3.806545 3.017221 3.372005 4.360705 18 H 4.816446 4.265354 2.984928 2.163635 3.125174 19 H 4.426242 3.212483 2.155499 2.890930 4.203912 6 7 8 9 10 6 C 0.000000 7 H 4.832811 0.000000 8 H 2.160022 4.729464 0.000000 9 H 3.408772 2.415969 2.481618 0.000000 10 C 4.287188 1.103421 4.671625 2.738898 0.000000 11 C 3.797226 3.974661 5.390844 4.684736 2.883814 12 H 2.155398 5.547513 4.304727 4.977799 4.653078 13 H 1.088393 5.901796 2.486965 4.305907 5.375452 14 H 4.050225 5.001862 5.902527 5.546800 3.932277 15 S 5.097979 2.444946 5.844317 4.183629 1.840096 16 O 4.822154 3.638514 6.133100 4.968502 2.652215 17 O 4.938815 2.955974 5.520839 4.112273 2.655397 18 H 4.358257 4.230730 5.886560 5.074540 3.142350 19 H 4.824437 1.768335 5.312617 3.426887 1.104910 11 12 13 14 15 11 C 0.000000 12 H 2.718433 0.000000 13 H 4.667985 2.480710 0.000000 14 H 1.109760 2.436977 4.737240 0.000000 15 S 2.741576 4.918648 6.124976 3.500621 0.000000 16 O 1.436148 3.969171 5.758722 2.007701 1.674229 17 O 3.476570 4.998643 5.877470 3.997778 1.458116 18 H 1.110212 3.284105 5.211999 1.810569 3.306943 19 H 2.973196 4.982808 5.895150 4.078323 2.433253 16 17 18 19 16 O 0.000000 17 O 2.616435 0.000000 18 H 2.032077 4.323053 0.000000 19 H 2.843545 3.578407 2.823122 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): 1.9393570 0.8020473 0.6694198 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 344.9562723006 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 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) = -0.768774874736E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208104 0.000096967 0.000279752 2 6 0.000146952 0.000053079 0.000113637 3 6 0.000060230 -0.000105218 -0.000128908 4 6 -0.000025737 -0.000108012 -0.000205510 5 6 0.000060215 -0.000104905 -0.000110581 6 6 0.000121107 0.000057012 0.000147063 7 1 0.000006274 -0.000007291 -0.000035141 8 1 0.000006882 0.000033631 0.000043571 9 1 0.000014323 0.000012368 0.000016373 10 6 0.000044681 -0.000198066 -0.000169264 11 6 -0.000071513 -0.000033148 -0.000353083 12 1 0.000001866 -0.000016932 -0.000015669 13 1 0.000007792 0.000010342 0.000023043 14 1 -0.000048272 -0.000116700 0.000013469 15 16 -0.000236567 -0.000014430 0.000160616 16 8 0.000001507 0.000093566 0.000542442 17 8 -0.000328759 0.000411201 -0.000141286 18 1 0.000020807 -0.000023570 -0.000163647 19 1 0.000010109 -0.000039892 -0.000016879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542442 RMS 0.000148417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087053379 at pt 95 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 10.62249 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784517 -1.086687 0.019321 2 6 0 1.562314 -1.396755 0.617764 3 6 0 0.530750 -0.445514 0.645378 4 6 0 0.731369 0.820526 0.060530 5 6 0 1.961523 1.120357 -0.540881 6 6 0 2.986036 0.172059 -0.558378 7 1 0 -0.904054 -1.832668 1.488797 8 1 0 3.581387 -1.828890 -0.003637 9 1 0 1.406078 -2.380993 1.055119 10 6 0 -0.795465 -0.764892 1.232250 11 6 0 -0.358589 1.850482 0.079805 12 1 0 2.118715 2.094098 -1.003405 13 1 0 3.938484 0.408809 -1.028898 14 1 0 -0.249413 2.600315 -0.731193 15 16 0 -2.069633 -0.290116 -0.006568 16 8 0 -1.683726 1.334533 -0.119072 17 8 0 -1.770003 -1.034562 -1.224065 18 1 0 -0.397171 2.372287 1.059212 19 1 0 -0.977593 -0.199947 2.164403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.425390 1.403476 0.000000 4 C 2.802602 2.432553 1.408955 0.000000 5 C 2.421196 2.799586 2.430284 1.401740 0.000000 6 C 1.399567 2.423112 2.803365 2.426331 1.396138 7 H 4.039976 2.651734 2.166613 3.428410 4.588190 8 H 1.089217 2.156279 3.411940 3.891803 3.407440 9 H 2.155969 1.088308 2.163369 3.419673 3.887826 10 C 3.793550 2.517134 1.485014 2.493532 3.781421 11 C 4.302295 3.811013 2.526341 1.499730 2.510230 12 H 3.406854 3.888936 3.419028 2.163024 1.089407 13 H 2.160303 3.408481 3.891750 3.412030 2.157043 14 H 4.833424 4.591144 3.432299 2.180918 2.667345 15 S 4.919143 3.847788 2.685362 3.013907 4.304085 16 O 5.083961 4.305767 2.942253 2.475711 3.675818 17 O 4.721480 3.824638 3.022458 3.368738 4.362878 18 H 4.813421 4.270847 2.995380 2.163084 3.113048 19 H 4.420538 3.205552 2.154724 2.896238 4.207157 6 7 8 9 10 6 C 0.000000 7 H 4.831424 0.000000 8 H 2.160087 4.727215 0.000000 9 H 3.408477 2.413596 2.481482 0.000000 10 C 4.287654 1.103519 4.670797 2.736777 0.000000 11 C 3.796169 3.981003 5.391489 4.687288 2.891223 12 H 2.155117 5.546864 4.304507 4.977129 4.654505 13 H 1.088392 5.900270 2.487162 4.305718 5.375931 14 H 4.049002 5.000824 5.901035 5.544816 3.934195 15 S 5.106651 2.444209 5.856779 4.192793 1.839453 16 O 4.832289 3.636522 6.143451 4.973002 2.650031 17 O 4.951664 2.957442 5.545970 4.134615 2.656301 18 H 4.347838 4.257126 5.882896 5.083837 3.167092 19 H 4.823098 1.768510 5.304540 3.416044 1.105098 11 12 13 14 15 11 C 0.000000 12 H 2.714725 0.000000 13 H 4.666099 2.480405 0.000000 14 H 1.109903 2.436880 4.736012 0.000000 15 S 2.741767 4.921424 6.134421 3.491829 0.000000 16 O 1.435877 3.977128 5.770095 2.008519 1.673638 17 O 3.466359 4.995931 5.891369 3.970824 1.458177 18 H 1.110409 3.265190 5.197438 1.810906 3.319850 19 H 2.988808 4.988463 5.893688 4.093432 2.431829 16 17 18 19 16 O 0.000000 17 O 2.615543 0.000000 18 H 2.029904 4.324887 0.000000 19 H 2.840336 3.578577 2.859147 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): 1.9449957 0.7993703 0.6675238 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 344.8667220202 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 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) = -0.769553116631E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 0.000167374 0.000081221 0.000231619 2 6 0.000117944 0.000047369 0.000091596 3 6 0.000050996 -0.000089796 -0.000106972 4 6 -0.000024094 -0.000083857 -0.000168688 5 6 0.000054635 -0.000088216 -0.000084647 6 6 0.000097389 0.000052013 0.000126684 7 1 0.000005197 -0.000003585 -0.000031059 8 1 0.000003275 0.000029297 0.000035724 9 1 0.000011137 0.000010870 0.000013026 10 6 0.000036514 -0.000169285 -0.000143136 11 6 -0.000084563 -0.000020956 -0.000314370 12 1 0.000002258 -0.000014263 -0.000011974 13 1 0.000005341 0.000009121 0.000020043 14 1 -0.000050245 -0.000121938 0.000031339 15 16 -0.000192796 -0.000016992 0.000132134 16 8 0.000050086 0.000093907 0.000474138 17 8 -0.000272181 0.000355178 -0.000108769 18 1 0.000013043 -0.000034220 -0.000169963 19 1 0.000008691 -0.000035870 -0.000016728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474138 RMS 0.000127859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110717591 at pt 142 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.88828 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791969 -1.083335 0.029169 2 6 0 1.567691 -1.395654 0.621907 3 6 0 0.531955 -0.448425 0.640755 4 6 0 0.730803 0.816268 0.052896 5 6 0 1.962924 1.117761 -0.544339 6 6 0 2.991319 0.173742 -0.552949 7 1 0 -0.901058 -1.842050 1.475607 8 1 0 3.592074 -1.822217 0.014070 9 1 0 1.413056 -2.378710 1.062530 10 6 0 -0.793907 -0.772370 1.226065 11 6 0 -0.357851 1.847961 0.065436 12 1 0 2.118757 2.090251 -1.010016 13 1 0 3.945192 0.412480 -1.019557 14 1 0 -0.255440 2.582044 -0.760911 15 16 0 -2.072986 -0.290074 -0.003778 16 8 0 -1.687880 1.334996 -0.104438 17 8 0 -1.778448 -1.023818 -1.229081 18 1 0 -0.382963 2.388278 1.035420 19 1 0 -0.974118 -0.213939 2.162724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395614 0.000000 3 C 2.425863 1.403691 0.000000 4 C 2.803116 2.432438 1.408746 0.000000 5 C 2.420961 2.798857 2.430033 1.402038 0.000000 6 C 1.399587 2.422811 2.803657 2.426896 1.396010 7 H 4.038104 2.650055 2.166263 3.428371 4.587272 8 H 1.089193 2.156281 3.412384 3.892297 3.407260 9 H 2.155744 1.088329 2.163385 3.419461 3.887120 10 C 3.793121 2.516075 1.485072 2.494962 3.782466 11 C 4.302927 3.812927 2.529058 1.499906 2.508190 12 H 3.406577 3.888236 3.418751 2.163153 1.089437 13 H 2.160373 3.408265 3.892041 3.412550 2.156999 14 H 4.831763 4.588908 3.430510 2.180120 2.666864 15 S 4.929314 3.855946 2.688162 3.014703 4.308454 16 O 5.092663 4.310773 2.943393 2.478681 3.683622 17 O 4.740828 3.842013 3.027428 3.365370 4.364985 18 H 4.810908 4.277171 3.006613 2.162648 3.100490 19 H 4.414897 3.198650 2.153980 2.901630 4.210444 6 7 8 9 10 6 C 0.000000 7 H 4.830016 0.000000 8 H 2.160155 4.724904 0.000000 9 H 3.408181 2.411174 2.481344 0.000000 10 C 4.288118 1.103616 4.669897 2.734549 0.000000 11 C 3.795043 3.987460 5.392101 4.689889 2.898852 12 H 2.154827 5.546223 4.304279 4.976452 4.655993 13 H 1.088390 5.898719 2.487358 4.305525 5.376407 14 H 4.047791 4.999144 5.899277 5.542373 3.935748 15 S 5.115066 2.443486 5.868618 4.201417 1.838795 16 O 4.841960 3.634453 6.153043 4.976869 2.647719 17 O 4.964069 2.958826 5.570042 4.156069 2.657120 18 H 4.337380 4.284608 5.879825 5.094173 3.192948 19 H 4.821812 1.768676 5.296544 3.405182 1.105283 11 12 13 14 15 11 C 0.000000 12 H 2.710884 0.000000 13 H 4.664119 2.480095 0.000000 14 H 1.110051 2.437361 4.734894 0.000000 15 S 2.741838 4.924345 6.143603 3.482210 0.000000 16 O 1.435607 3.985093 5.781002 2.009470 1.673108 17 O 3.455573 4.993358 5.904821 3.942204 1.458252 18 H 1.110604 3.245186 5.182629 1.811246 3.333119 19 H 3.004969 4.994141 5.892277 4.108730 2.430440 16 17 18 19 16 O 0.000000 17 O 2.614771 0.000000 18 H 2.027680 4.326401 0.000000 19 H 2.837019 3.578713 2.896863 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): 1.9505685 0.7968312 0.6657058 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 344.7829049381 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 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) = -0.770217155111E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133224 0.000067110 0.000190817 2 6 0.000093738 0.000041806 0.000072935 3 6 0.000042515 -0.000076199 -0.000088373 4 6 -0.000023484 -0.000061865 -0.000137879 5 6 0.000048679 -0.000073779 -0.000063312 6 6 0.000077548 0.000047282 0.000108777 7 1 0.000004252 -0.000000474 -0.000027338 8 1 0.000000655 0.000025191 0.000029107 9 1 0.000008527 0.000009402 0.000010243 10 6 0.000029641 -0.000143811 -0.000120132 11 6 -0.000097426 -0.000009284 -0.000279350 12 1 0.000002449 -0.000011864 -0.000008965 13 1 0.000003281 0.000007999 0.000017462 14 1 -0.000052452 -0.000128503 0.000050565 15 16 -0.000155833 -0.000019110 0.000107833 16 8 0.000093897 0.000096797 0.000413947 17 8 -0.000222192 0.000307618 -0.000081848 18 1 0.000005488 -0.000046206 -0.000178004 19 1 0.000007491 -0.000032108 -0.000016486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413947 RMS 0.000111253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141298475 at pt 188 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.15405 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799010 -1.080087 0.038638 2 6 0 1.572754 -1.394584 0.625824 3 6 0 0.533064 -0.451238 0.636259 4 6 0 0.730242 0.812130 0.045509 5 6 0 1.964390 1.115342 -0.547372 6 6 0 2.996431 0.175471 -0.547460 7 1 0 -0.898114 -1.851366 1.462465 8 1 0 3.602098 -1.815804 0.030952 9 1 0 1.419574 -2.376523 1.069489 10 6 0 -0.792429 -0.779821 1.219983 11 6 0 -0.357315 1.845321 0.050374 12 1 0 2.119031 2.086687 -1.015893 13 1 0 3.951714 0.416189 -1.010147 14 1 0 -0.262152 2.562323 -0.791887 15 16 0 -2.076213 -0.290085 -0.000979 16 8 0 -1.691692 1.335367 -0.089507 17 8 0 -1.786449 -1.013006 -1.233938 18 1 0 -0.368983 2.405155 1.009704 19 1 0 -0.970780 -0.227983 2.161112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426337 1.403911 0.000000 4 C 2.803628 2.432320 1.408532 0.000000 5 C 2.420724 2.798124 2.429784 1.402343 0.000000 6 C 1.399611 2.422504 2.803950 2.427459 1.395874 7 H 4.036196 2.648359 2.165928 3.428341 4.586364 8 H 1.089169 2.156278 3.412829 3.892788 3.407075 9 H 2.155515 1.088350 2.163403 3.419243 3.886410 10 C 3.792647 2.514965 1.485137 2.496443 3.783549 11 C 4.303549 3.814878 2.531841 1.500096 2.506090 12 H 3.406297 3.887532 3.418473 2.163286 1.089467 13 H 2.160444 3.408042 3.892332 3.413072 2.156949 14 H 4.829868 4.586273 3.428340 2.179278 2.666652 15 S 4.938974 3.863646 2.690793 3.015498 4.312800 16 O 5.100710 4.315199 2.944186 2.481486 3.691204 17 O 4.759242 3.858570 3.032056 3.361821 4.366925 18 H 4.808956 4.284358 3.018631 2.162336 3.087513 19 H 4.409342 3.191807 2.153269 2.907076 4.213743 6 7 8 9 10 6 C 0.000000 7 H 4.828597 0.000000 8 H 2.160224 4.722541 0.000000 9 H 3.407885 2.408713 2.481204 0.000000 10 C 4.288578 1.103710 4.668931 2.732227 0.000000 11 C 3.793866 3.993991 5.392695 4.692537 2.906662 12 H 2.154531 5.545601 4.304045 4.975772 4.657533 13 H 1.088388 5.897156 2.487551 4.305329 5.376877 14 H 4.046624 4.996719 5.897243 5.539415 3.936844 15 S 5.123192 2.442783 5.879800 4.209472 1.838122 16 O 4.851142 3.632307 6.161866 4.980098 2.645272 17 O 4.975910 2.960165 5.592930 4.176547 2.657853 18 H 4.326923 4.313113 5.877408 5.105581 3.219876 19 H 4.820571 1.768831 5.288664 3.394357 1.105467 11 12 13 14 15 11 C 0.000000 12 H 2.706931 0.000000 13 H 4.662065 2.479782 0.000000 14 H 1.110203 2.438533 4.733940 0.000000 15 S 2.741752 4.927390 6.152491 3.471683 0.000000 16 O 1.435333 3.993030 5.791415 2.010558 1.672659 17 O 3.444113 4.990834 5.917702 3.911760 1.458344 18 H 1.110794 3.224078 5.167611 1.811587 3.346705 19 H 3.021612 4.999799 5.890907 4.124095 2.429089 16 17 18 19 16 O 0.000000 17 O 2.614108 0.000000 18 H 2.025406 4.327467 0.000000 19 H 2.833560 3.578818 2.936208 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): 1.9560686 0.7944411 0.6639775 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 344.7056956256 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 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) = -0.770785271725E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 0.000105812 0.000055272 0.000157500 2 6 0.000074396 0.000036784 0.000058090 3 6 0.000035121 -0.000064739 -0.000073028 4 6 -0.000023696 -0.000042252 -0.000112992 5 6 0.000042530 -0.000061669 -0.000046542 6 6 0.000061528 0.000042889 0.000093392 7 1 0.000003452 0.000002012 -0.000024077 8 1 -0.000001068 0.000021489 0.000023739 9 1 0.000006499 0.000008071 0.000008050 10 6 0.000024071 -0.000122338 -0.000100753 11 6 -0.000109443 0.000001477 -0.000248252 12 1 0.000002448 -0.000009805 -0.000006629 13 1 0.000001622 0.000006994 0.000015262 14 1 -0.000054646 -0.000135807 0.000070736 15 16 -0.000125843 -0.000020386 0.000087719 16 8 0.000132929 0.000101590 0.000361575 17 8 -0.000180408 0.000268490 -0.000060465 18 1 -0.000001824 -0.000059306 -0.000187120 19 1 0.000006520 -0.000028768 -0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361575 RMS 0.000098757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178546748 at pt 186 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 11.41983 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805640 -1.076951 0.047718 2 6 0 1.577507 -1.393550 0.629525 3 6 0 0.534077 -0.453953 0.631905 4 6 0 0.729680 0.808117 0.038380 5 6 0 1.965899 1.113102 -0.549990 6 6 0 3.001354 0.177239 -0.541935 7 1 0 -0.895232 -1.860585 1.449425 8 1 0 3.611471 -1.809665 0.046997 9 1 0 1.425648 -2.374438 1.076014 10 6 0 -0.791034 -0.787223 1.214027 11 6 0 -0.357011 1.842524 0.034659 12 1 0 2.119499 2.083412 -1.021057 13 1 0 3.958022 0.419925 -1.000709 14 1 0 -0.269585 2.541097 -0.823970 15 16 0 -2.079310 -0.290145 0.001828 16 8 0 -1.695138 1.335657 -0.074315 17 8 0 -1.793967 -1.002106 -1.238646 18 1 0 -0.355317 2.422790 0.982053 19 1 0 -0.967580 -0.242027 2.159571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395366 0.000000 3 C 2.426809 1.404134 0.000000 4 C 2.804136 2.432200 1.408316 0.000000 5 C 2.420486 2.797393 2.429537 1.402652 0.000000 6 C 1.399638 2.422196 2.804239 2.428018 1.395733 7 H 4.034269 2.646658 2.165613 3.428317 4.585471 8 H 1.089144 2.156270 3.413272 3.893273 3.406886 9 H 2.155283 1.088373 2.163422 3.419022 3.885704 10 C 3.792134 2.513814 1.485212 2.497964 3.784662 11 C 4.304168 3.816857 2.534669 1.500303 2.503953 12 H 3.406019 3.886829 3.418197 2.163419 1.089495 13 H 2.160514 3.407816 3.892620 3.413589 2.156895 14 H 4.827745 4.583213 3.425751 2.178394 2.666763 15 S 4.948122 3.870893 2.693255 3.016279 4.317096 16 O 5.108089 4.319047 2.944631 2.484098 3.698512 17 O 4.776685 3.874290 3.036317 3.358050 4.368631 18 H 4.807580 4.292381 3.031382 2.162154 3.074164 19 H 4.403886 3.185045 2.152591 2.912549 4.217036 6 7 8 9 10 6 C 0.000000 7 H 4.827176 0.000000 8 H 2.160295 4.720145 0.000000 9 H 3.407589 2.406235 2.481061 0.000000 10 C 4.289032 1.103801 4.667911 2.729831 0.000000 11 C 3.792657 4.000533 5.393282 4.695217 2.914593 12 H 2.154233 5.544998 4.303809 4.975094 4.659115 13 H 1.088386 5.895589 2.487742 4.305132 5.377341 14 H 4.045542 4.993452 5.894940 5.535905 3.937392 15 S 5.131011 2.442101 5.890329 4.216976 1.837436 16 O 4.859798 3.630096 6.169917 4.982707 2.642697 17 O 4.987119 2.961492 5.614605 4.196054 2.658506 18 H 4.316512 4.342494 5.875663 5.118014 3.247745 19 H 4.819372 1.768976 5.280925 3.383610 1.105650 11 12 13 14 15 11 C 0.000000 12 H 2.702900 0.000000 13 H 4.659966 2.479469 0.000000 14 H 1.110357 2.440501 4.733209 0.000000 15 S 2.741472 4.930524 6.161060 3.460199 0.000000 16 O 1.435052 4.000865 5.801293 2.011783 1.672309 17 O 3.431919 4.988285 5.929938 3.879431 1.458453 18 H 1.110977 3.201928 5.152447 1.811924 3.360507 19 H 3.038651 5.005409 5.889576 4.139383 2.427780 16 17 18 19 16 O 0.000000 17 O 2.613536 0.000000 18 H 2.023090 4.327948 0.000000 19 H 2.829960 3.578898 2.977023 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): 1.9614932 0.7922029 0.6623460 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 344.6356024356 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 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) = -0.771275805839E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000084750 0.000045876 0.000131568 2 6 0.000059845 0.000032488 0.000046892 3 6 0.000028932 -0.000055348 -0.000060899 4 6 -0.000024577 -0.000025443 -0.000093705 5 6 0.000036791 -0.000051881 -0.000033944 6 6 0.000049127 0.000039197 0.000080681 7 1 0.000002808 0.000003903 -0.000021410 8 1 -0.000002056 0.000018338 0.000019571 9 1 0.000005013 0.000006947 0.000006411 10 6 0.000019747 -0.000105199 -0.000085315 11 6 -0.000119946 0.000010962 -0.000221669 12 1 0.000002307 -0.000008119 -0.000004888 13 1 0.000000380 0.000006138 0.000013440 14 1 -0.000056546 -0.000143024 0.000090995 15 16 -0.000102612 -0.000020853 0.000071760 16 8 0.000166797 0.000107379 0.000316782 17 8 -0.000147723 0.000237614 -0.000043979 18 1 -0.000008799 -0.000073007 -0.000196350 19 1 0.000005760 -0.000025967 -0.000015942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316782 RMS 0.000090188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220383890 at pt 276 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 11.68560 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811889 -1.073918 0.056427 2 6 0 1.581978 -1.392548 0.633035 3 6 0 0.535003 -0.456580 0.627697 4 6 0 0.729118 0.804224 0.031512 5 6 0 1.967427 1.111039 -0.552225 6 6 0 3.006082 0.179046 -0.536394 7 1 0 -0.892421 -1.869700 1.436486 8 1 0 3.620248 -1.803782 0.062249 9 1 0 1.431329 -2.372449 1.082151 10 6 0 -0.789719 -0.794570 1.208195 11 6 0 -0.356956 1.839526 0.018367 12 1 0 2.120115 2.080420 -1.025561 13 1 0 3.964105 0.423687 -0.991284 14 1 0 -0.277744 2.518375 -0.856914 15 16 0 -2.082286 -0.290242 0.004644 16 8 0 -1.698185 1.335875 -0.058934 17 8 0 -1.801033 -0.991110 -1.243209 18 1 0 -0.342058 2.440976 0.952543 19 1 0 -0.964508 -0.256059 2.158098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.427274 1.404358 0.000000 4 C 2.804634 2.432079 1.408099 0.000000 5 C 2.420250 2.796670 2.429297 1.402959 0.000000 6 C 1.399667 2.421889 2.804525 2.428566 1.395589 7 H 4.032338 2.644969 2.165315 3.428295 4.584595 8 H 1.089119 2.156259 3.413710 3.893748 3.406696 9 H 2.155049 1.088396 2.163442 3.418800 3.885007 10 C 3.791593 2.512635 1.485296 2.499517 3.785799 11 C 4.304786 3.818846 2.537514 1.500526 2.501804 12 H 3.405745 3.886134 3.417925 2.163551 1.089522 13 H 2.160584 3.407587 3.892905 3.414098 2.156838 14 H 4.825411 4.579720 3.422716 2.177473 2.667250 15 S 4.956791 3.877730 2.695565 3.017047 4.321327 16 O 5.114800 4.322336 2.944739 2.486490 3.705482 17 O 4.793220 3.889243 3.040243 3.354072 4.370101 18 H 4.806754 4.301152 3.044765 2.162099 3.060519 19 H 4.398533 3.178368 2.151946 2.918037 4.220314 6 7 8 9 10 6 C 0.000000 7 H 4.825759 0.000000 8 H 2.160366 4.717739 0.000000 9 H 3.407296 2.403773 2.480917 0.000000 10 C 4.289479 1.103888 4.666852 2.727387 0.000000 11 C 3.791435 4.007012 5.393864 4.697907 2.922574 12 H 2.153937 5.544412 4.303574 4.974426 4.660726 13 H 1.088385 5.894026 2.487928 4.304935 5.377797 14 H 4.044590 4.989260 5.892389 5.531823 3.937308 15 S 5.138526 2.441442 5.900256 4.223991 1.836740 16 O 4.867890 3.627844 6.177205 4.984737 2.640023 17 O 4.997721 2.962813 5.635153 4.214684 2.659091 18 H 4.306194 4.372532 5.874561 5.131351 3.276358 19 H 4.818216 1.769112 5.273331 3.372952 1.105831 11 12 13 14 15 11 C 0.000000 12 H 2.698832 0.000000 13 H 4.657850 2.479161 0.000000 14 H 1.110508 2.443353 4.732764 0.000000 15 S 2.740961 4.933714 6.169313 3.447751 0.000000 16 O 1.434759 4.008507 5.810584 2.013139 1.672075 17 O 3.418981 4.985686 5.941543 3.845272 1.458580 18 H 1.111148 3.178866 5.137213 1.812253 3.374384 19 H 3.055986 5.010960 5.888285 4.154447 2.426512 16 17 18 19 16 O 0.000000 17 O 2.613034 0.000000 18 H 2.020746 4.327719 0.000000 19 H 2.826264 3.578962 3.019074 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): 1.9668479 0.7901086 0.6608107 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 344.5726030573 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 0.000062 -0.000049 Ang= 0.03 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) = -0.771706471975E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069494 0.000039010 0.000112329 2 6 0.000049377 0.000029069 0.000038876 3 6 0.000024051 -0.000048189 -0.000051795 4 6 -0.000025693 -0.000011511 -0.000079713 5 6 0.000031739 -0.000044156 -0.000024720 6 6 0.000040164 0.000036255 0.000070898 7 1 0.000002328 0.000005310 -0.000019393 8 1 -0.000002504 0.000015809 0.000016490 9 1 0.000003987 0.000006048 0.000005242 10 6 0.000016541 -0.000092399 -0.000073791 11 6 -0.000128379 0.000018783 -0.000200317 12 1 0.000002097 -0.000006793 -0.000003628 13 1 -0.000000471 0.000005463 0.000012017 14 1 -0.000057890 -0.000149296 0.000110280 15 16 -0.000085600 -0.000020635 0.000059947 16 8 0.000194972 0.000113159 0.000279365 17 8 -0.000124132 0.000214463 -0.000031622 18 1 -0.000015292 -0.000086597 -0.000204682 19 1 0.000005211 -0.000023796 -0.000015783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279365 RMS 0.000084954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262869406 at pt 272 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 11.95138 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817808 -1.070961 0.064808 2 6 0 1.586214 -1.391575 0.636381 3 6 0 0.535861 -0.459137 0.623622 4 6 0 0.728562 0.800439 0.024896 5 6 0 1.968962 1.109152 -0.554109 6 6 0 3.010633 0.180904 -0.530846 7 1 0 -0.889682 -1.878725 1.423603 8 1 0 3.628514 -1.798106 0.076793 9 1 0 1.436687 -2.370547 1.087949 10 6 0 -0.788474 -0.801873 1.202461 11 6 0 -0.357154 1.836284 0.001600 12 1 0 2.120838 2.077700 -1.029466 13 1 0 3.969973 0.427491 -0.981889 14 1 0 -0.286600 2.494219 -0.890417 15 16 0 -2.085163 -0.290360 0.007475 16 8 0 -1.700793 1.336032 -0.043467 17 8 0 -1.807752 -0.980025 -1.247627 18 1 0 -0.329292 2.459458 0.921316 19 1 0 -0.961543 -0.270107 2.156680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427732 1.404580 0.000000 4 C 2.805117 2.431956 1.407884 0.000000 5 C 2.420019 2.795961 2.429065 1.403261 0.000000 6 C 1.399698 2.421587 2.804808 2.429099 1.395443 7 H 4.030420 2.643311 2.165034 3.428267 4.583732 8 H 1.089094 2.156245 3.414141 3.894208 3.406508 9 H 2.154817 1.088419 2.163464 3.418578 3.884324 10 C 3.791033 2.511441 1.485391 2.501092 3.786952 11 C 4.305398 3.820825 2.540343 1.500765 2.499670 12 H 3.405477 3.885453 3.417659 2.163679 1.089549 13 H 2.160652 3.407360 3.893186 3.414594 2.156780 14 H 4.822895 4.575800 3.419221 2.176521 2.668160 15 S 4.965053 3.884226 2.697757 3.017813 4.325499 16 O 5.120850 4.325096 2.944531 2.488634 3.712053 17 O 4.809009 3.903571 3.043916 3.349964 4.371407 18 H 4.806423 4.310546 3.058645 2.162167 3.046666 19 H 4.393267 3.171761 2.151330 2.923530 4.223576 6 7 8 9 10 6 C 0.000000 7 H 4.824355 0.000000 8 H 2.160437 4.715346 0.000000 9 H 3.407009 2.401363 2.480772 0.000000 10 C 4.289920 1.103974 4.665768 2.724921 0.000000 11 C 3.790220 4.013349 5.394441 4.700579 2.930524 12 H 2.153646 5.543833 4.303344 4.973772 4.662353 13 H 1.088383 5.892475 2.488109 4.304739 5.378246 14 H 4.043818 4.984079 5.889624 5.527169 3.936526 15 S 5.145777 2.440799 5.909670 4.230606 1.836039 16 O 4.875387 3.625584 6.183753 4.986242 2.637290 17 O 5.007831 2.964117 5.654762 4.232594 2.659624 18 H 4.296007 4.402972 5.874036 5.145425 3.305475 19 H 4.817094 1.769242 5.265865 3.362372 1.106011 11 12 13 14 15 11 C 0.000000 12 H 2.694777 0.000000 13 H 4.655746 2.478862 0.000000 14 H 1.110653 2.447157 4.732668 0.000000 15 S 2.740194 4.936942 6.177282 3.434373 0.000000 16 O 1.434451 4.015860 5.819250 2.014613 1.671971 17 O 3.405348 4.983081 5.952632 3.809445 1.458724 18 H 1.111305 3.155063 5.121987 1.812569 3.388168 19 H 3.073522 5.016453 5.887029 4.169154 2.425286 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018392 4.326684 0.000000 19 H 2.822555 3.579016 3.062089 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): 1.9721489 0.7881405 0.6593615 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 344.5161226167 Hartrees. Integral buffers will 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: "chk.chk" B after Tr= 0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 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) = -0.772093708915E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 0.000059074 0.000034371 0.000098935 2 6 0.000042376 0.000026483 0.000033346 3 6 0.000020385 -0.000043047 -0.000045459 4 6 -0.000026786 -0.000000507 -0.000070408 5 6 0.000027734 -0.000038215 -0.000018014 6 6 0.000034228 0.000034300 0.000064081 7 1 0.000002001 0.000006366 -0.000018019 8 1 -0.000002593 0.000013891 0.000014338 9 1 0.000003328 0.000005356 0.000004437 10 6 0.000014284 -0.000083654 -0.000065884 11 6 -0.000134472 0.000024628 -0.000184713 12 1 0.000001879 -0.000005775 -0.000002728 13 1 -0.000000998 0.000004983 0.000011011 14 1 -0.000058522 -0.000153997 0.000127618 15 16 -0.000074015 -0.000019890 0.000052197 16 8 0.000217226 0.000118104 0.000249040 17 8 -0.000108823 0.000198261 -0.000022617 18 1 -0.000021165 -0.000099375 -0.000211348 19 1 0.000004860 -0.000022284 -0.000015812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249040 RMS 0.000082192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301343625 at pt 359 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 12.21716 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21716 2 -0.07176 -11.95138 3 -0.07172 -11.68560 4 -0.07167 -11.41983 5 -0.07161 -11.15405 6 -0.07155 -10.88828 7 -0.07147 -10.62249 8 -0.07138 -10.35671 9 -0.07127 -10.09091 10 -0.07115 -9.82512 11 -0.07101 -9.55932 12 -0.07085 -9.29353 13 -0.07067 -9.02774 14 -0.07047 -8.76195 15 -0.07024 -8.49618 16 -0.06999 -8.23041 17 -0.06971 -7.96465 18 -0.06941 -7.69891 19 -0.06907 -7.43318 20 -0.06870 -7.16748 21 -0.06829 -6.90180 22 -0.06783 -6.63615 23 -0.06733 -6.37052 24 -0.06676 -6.10490 25 -0.06613 -5.83930 26 -0.06542 -5.57373 27 -0.06462 -5.30821 28 -0.06370 -5.04287 29 -0.06262 -4.77790 30 -0.06131 -4.51331 31 -0.05963 -4.24877 32 -0.05741 -3.98439 33 -0.05443 -3.71982 34 -0.05053 -3.45460 35 -0.04570 -3.18901 36 -0.04014 -2.92330 37 -0.03411 -2.65753 38 -0.02791 -2.39176 39 -0.02185 -2.12598 40 -0.01620 -1.86019 41 -0.01125 -1.59442 42 -0.00720 -1.32864 43 -0.00415 -1.06288 44 -0.00206 -0.79714 45 -0.00080 -0.53142 46 -0.00017 -0.26574 47 0.00000 0.00000 48 -0.00013 0.26574 49 -0.00044 0.53146 50 -0.00087 0.79720 51 -0.00135 1.06296 52 -0.00185 1.32873 53 -0.00235 1.59449 54 -0.00282 1.86026 55 -0.00327 2.12603 56 -0.00369 2.39180 57 -0.00407 2.65757 58 -0.00442 2.92334 59 -0.00474 3.18911 60 -0.00503 3.45488 61 -0.00529 3.72065 62 -0.00553 3.98642 63 -0.00574 4.25219 64 -0.00594 4.51796 65 -0.00611 4.78373 66 -0.00627 5.04950 67 -0.00642 5.31527 68 -0.00655 5.58104 69 -0.00667 5.84681 70 -0.00679 6.11258 71 -0.00689 6.37834 72 -0.00698 6.64411 73 -0.00706 6.90987 74 -0.00714 7.17562 75 -0.00721 7.44136 76 -0.00727 7.70709 77 -0.00733 7.97281 78 -0.00739 8.23851 79 -0.00744 8.50420 80 -0.00748 8.76987 81 -0.00753 9.03553 82 -0.00757 9.30120 83 -0.00761 9.56686 84 -0.00765 9.83254 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817808 -1.070961 0.064808 2 6 0 1.586214 -1.391575 0.636381 3 6 0 0.535861 -0.459137 0.623622 4 6 0 0.728562 0.800439 0.024896 5 6 0 1.968962 1.109152 -0.554109 6 6 0 3.010633 0.180904 -0.530846 7 1 0 -0.889682 -1.878725 1.423603 8 1 0 3.628514 -1.798106 0.076793 9 1 0 1.436687 -2.370547 1.087949 10 6 0 -0.788474 -0.801873 1.202461 11 6 0 -0.357154 1.836284 0.001600 12 1 0 2.120838 2.077700 -1.029466 13 1 0 3.969973 0.427491 -0.981889 14 1 0 -0.286600 2.494219 -0.890417 15 16 0 -2.085163 -0.290360 0.007475 16 8 0 -1.700793 1.336032 -0.043467 17 8 0 -1.807752 -0.980025 -1.247627 18 1 0 -0.329292 2.459458 0.921316 19 1 0 -0.961543 -0.270107 2.156680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427732 1.404580 0.000000 4 C 2.805117 2.431956 1.407884 0.000000 5 C 2.420019 2.795961 2.429065 1.403261 0.000000 6 C 1.399698 2.421587 2.804808 2.429099 1.395443 7 H 4.030420 2.643311 2.165034 3.428267 4.583732 8 H 1.089094 2.156245 3.414141 3.894208 3.406508 9 H 2.154817 1.088419 2.163464 3.418578 3.884324 10 C 3.791033 2.511441 1.485391 2.501092 3.786952 11 C 4.305398 3.820825 2.540343 1.500765 2.499670 12 H 3.405477 3.885453 3.417659 2.163679 1.089549 13 H 2.160652 3.407360 3.893186 3.414594 2.156780 14 H 4.822895 4.575800 3.419221 2.176521 2.668160 15 S 4.965053 3.884226 2.697757 3.017813 4.325499 16 O 5.120850 4.325096 2.944531 2.488634 3.712053 17 O 4.809009 3.903571 3.043916 3.349964 4.371407 18 H 4.806423 4.310546 3.058645 2.162167 3.046666 19 H 4.393267 3.171761 2.151330 2.923530 4.223576 6 7 8 9 10 6 C 0.000000 7 H 4.824355 0.000000 8 H 2.160437 4.715346 0.000000 9 H 3.407009 2.401363 2.480772 0.000000 10 C 4.289920 1.103974 4.665768 2.724921 0.000000 11 C 3.790220 4.013349 5.394441 4.700579 2.930524 12 H 2.153646 5.543833 4.303344 4.973772 4.662353 13 H 1.088383 5.892475 2.488109 4.304739 5.378246 14 H 4.043818 4.984079 5.889624 5.527169 3.936526 15 S 5.145777 2.440799 5.909670 4.230606 1.836039 16 O 4.875387 3.625584 6.183753 4.986242 2.637290 17 O 5.007831 2.964117 5.654762 4.232594 2.659624 18 H 4.296007 4.402972 5.874036 5.145425 3.305475 19 H 4.817094 1.769242 5.265865 3.362372 1.106011 11 12 13 14 15 11 C 0.000000 12 H 2.694777 0.000000 13 H 4.655746 2.478862 0.000000 14 H 1.110653 2.447157 4.732668 0.000000 15 S 2.740194 4.936942 6.177282 3.434373 0.000000 16 O 1.434451 4.015860 5.819250 2.014613 1.671971 17 O 3.405348 4.983081 5.952632 3.809445 1.458724 18 H 1.111305 3.155063 5.121987 1.812569 3.388168 19 H 3.073522 5.016453 5.887029 4.169154 2.425286 16 17 18 19 16 O 0.000000 17 O 2.612578 0.000000 18 H 2.018392 4.326684 0.000000 19 H 2.822555 3.579016 3.062089 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): 1.9721489 0.7881405 0.6593615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03878 0.31540 -0.19846 -0.10289 0.37637 2 1PX -0.02134 -0.09271 0.03951 -0.06187 -0.03181 3 1PY 0.01149 0.08179 -0.03930 -0.08958 0.00574 4 1PZ 0.00213 -0.00058 0.00234 0.05965 0.00922 5 2 C 1S 0.07679 0.32295 -0.16511 0.21086 0.25496 6 1PX -0.03054 0.01047 -0.03570 -0.14388 0.12077 7 1PY 0.03146 0.11503 -0.03527 0.02198 -0.01048 8 1PZ -0.00608 -0.04949 0.02771 0.04291 -0.03878 9 3 C 1S 0.19456 0.34956 -0.04124 0.38890 -0.09624 10 1PX -0.05540 0.10340 -0.08197 -0.09342 0.07892 11 1PY 0.02034 0.04173 0.05774 -0.09867 -0.15021 12 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03021 13 4 C 1S 0.15490 0.37769 0.06918 -0.05808 -0.39549 14 1PX -0.04458 0.07371 -0.13287 -0.09561 0.02480 15 1PY -0.03383 -0.06360 0.07533 -0.15190 -0.09054 16 1PZ 0.01657 0.00541 0.00906 0.10193 0.01420 17 5 C 1S 0.05697 0.34204 -0.09839 -0.30889 -0.19511 18 1PX -0.02531 -0.03235 -0.05442 -0.04055 0.15975 19 1PY -0.01888 -0.10504 0.06085 0.02745 -0.06430 20 1PZ 0.01472 0.05809 -0.00825 0.00287 -0.03394 21 6 C 1S 0.03572 0.31782 -0.18345 -0.29505 0.18302 22 1PX -0.02059 -0.11236 0.03925 0.04789 0.03689 23 1PY -0.00293 -0.02368 0.02874 -0.03853 -0.13771 24 1PZ 0.00814 0.05064 -0.02656 -0.00091 0.04435 25 7 H 1S 0.08334 0.02788 -0.00767 0.19465 -0.01524 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03929 0.15808 27 9 H 1S 0.02611 0.09301 -0.05303 0.10822 0.10440 28 10 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06253 29 1PX -0.02188 0.08526 -0.00480 0.09527 -0.03185 30 1PY 0.04040 0.02001 0.04363 0.00621 -0.02036 31 1PZ -0.08983 -0.00380 0.00683 -0.01736 0.00950 32 11 C 1S 0.13840 0.17021 0.36039 -0.16169 -0.27353 33 1PX -0.03799 0.04336 -0.15346 0.02028 -0.20545 34 1PY -0.07528 -0.04908 -0.07467 -0.01614 0.00834 35 1PZ 0.00181 0.00417 0.00367 0.03120 -0.00250 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10109 37 13 H 1S 0.00740 0.09044 -0.05953 -0.11854 0.07472 38 14 H 1S 0.04193 0.06477 0.13037 -0.08935 -0.12503 39 15 S 1S 0.57344 -0.16794 -0.05311 0.02661 0.08317 40 1PX 0.17810 -0.00334 0.03736 0.06848 -0.00460 41 1PY -0.04075 0.06073 0.21288 -0.01444 0.14858 42 1PZ -0.17083 0.11507 0.13644 0.17169 0.01651 43 1D 0 0.03150 -0.02015 -0.03385 -0.01363 -0.01808 44 1D+1 -0.00419 0.00894 0.01180 0.02263 0.00029 45 1D-1 0.04284 -0.02346 -0.02894 -0.02431 -0.00706 46 1D+2 -0.02094 0.01053 -0.00469 0.01394 -0.02258 47 1D-2 -0.00379 0.00557 0.01984 -0.00568 0.01002 48 16 O 1S 0.28675 0.04787 0.62555 -0.17023 0.43314 49 1PX 0.06142 0.06138 0.19135 -0.05801 -0.06422 50 1PY -0.13288 0.03518 -0.00428 -0.04149 -0.09514 51 1PZ -0.00470 0.01362 0.02661 0.02857 0.00327 52 17 O 1S 0.47866 -0.25612 -0.33199 -0.23451 -0.09926 53 1PX -0.02470 0.02605 0.03390 0.03124 0.00104 54 1PY 0.13727 -0.05514 -0.03714 -0.04219 0.01288 55 1PZ 0.23812 -0.09990 -0.10913 -0.03466 -0.01946 56 18 H 1S 0.04504 0.06658 0.13794 -0.06162 -0.12117 57 19 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02677 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05535 0.20893 2 1PX -0.10910 0.13979 0.02247 -0.16691 0.06757 3 1PY -0.13585 0.04415 -0.09948 -0.18346 -0.12427 4 1PZ 0.09664 -0.06784 0.03307 0.13555 0.03315 5 2 C 1S 0.34552 -0.12295 -0.03923 0.32049 -0.14930 6 1PX 0.05176 0.12863 0.23012 0.05226 0.21360 7 1PY -0.00647 -0.07605 -0.02735 -0.17839 -0.03568 8 1PZ -0.01320 -0.01400 -0.07498 0.05398 -0.04765 9 3 C 1S 0.07490 -0.19302 -0.16122 -0.25309 -0.12623 10 1PX 0.14837 -0.19330 0.01111 0.06921 -0.10887 11 1PY -0.05413 -0.04816 0.18736 -0.25486 0.13881 12 1PZ -0.02278 0.09189 -0.10116 0.07346 0.02508 13 4 C 1S 0.02667 -0.18254 0.23769 -0.13990 0.16361 14 1PX -0.12728 -0.16256 -0.06085 0.15991 0.15277 15 1PY 0.02522 0.15964 0.07776 0.26314 0.03057 16 1PZ 0.04090 0.00339 -0.00771 -0.17041 -0.06401 17 5 C 1S -0.30932 -0.13755 -0.13247 0.31340 0.11181 18 1PX -0.11702 0.12436 -0.21209 -0.03233 -0.23265 19 1PY 0.03974 0.00847 0.02347 0.17267 0.04692 20 1PZ 0.02534 -0.04559 0.06703 -0.06194 0.06512 21 6 C 1S -0.28324 0.24964 -0.17782 -0.18812 -0.20468 22 1PX 0.03737 0.11635 0.01663 -0.11799 -0.08963 23 1PY -0.14219 -0.12673 -0.19007 0.17602 -0.11968 24 1PZ 0.04677 0.01294 0.07431 -0.03312 0.08380 25 7 H 1S -0.10166 0.17165 -0.11246 0.12374 0.16663 26 8 H 1S 0.08225 0.16478 0.16597 -0.02449 0.17947 27 9 H 1S 0.15214 -0.02693 -0.04103 0.24964 -0.07714 28 10 C 1S -0.26095 0.32739 -0.12667 0.09282 0.24587 29 1PX 0.08792 -0.08183 -0.17447 -0.13344 -0.02716 30 1PY -0.02987 -0.02857 0.09739 -0.11364 -0.04402 31 1PZ 0.00159 0.05136 -0.07449 0.05612 0.21176 32 11 C 1S 0.29788 0.32567 0.02521 0.07283 -0.19852 33 1PX -0.03304 -0.00855 0.23619 0.04042 -0.02115 34 1PY 0.03821 0.09535 -0.08012 0.11655 -0.11078 35 1PZ -0.00154 0.01814 0.01331 -0.05733 -0.02416 36 12 H 1S -0.13454 -0.03366 -0.08264 0.24652 0.03863 37 13 H 1S -0.13803 0.15175 -0.11406 -0.11383 -0.18172 38 14 H 1S 0.13759 0.16293 -0.01147 0.10596 -0.12048 39 15 S 1S -0.22251 0.00795 0.35016 0.15174 -0.29712 40 1PX -0.06218 0.06325 0.02734 -0.00555 -0.00024 41 1PY -0.09867 -0.16107 0.11749 -0.01262 -0.02509 42 1PZ -0.16627 0.10979 0.08940 0.06271 0.01736 43 1D 0 0.02257 0.01726 -0.01993 0.00018 0.00751 44 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00717 45 1D-1 0.02553 -0.00730 -0.01548 -0.00967 -0.00134 46 1D+2 0.00962 0.03014 -0.01370 -0.00518 -0.00361 47 1D-2 -0.00219 -0.01244 0.01013 -0.00452 -0.00560 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00985 0.20684 49 1PX 0.16035 0.17612 -0.12309 -0.03772 -0.05444 50 1PY 0.19218 0.15325 -0.28179 -0.01929 0.09797 51 1PZ -0.02547 0.02880 0.01963 -0.00859 -0.00231 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11929 0.30771 53 1PX -0.02078 0.01592 -0.00222 -0.01158 0.02596 54 1PY 0.00188 -0.03833 0.06183 0.00845 -0.10209 55 1PZ 0.00094 0.02445 0.07083 0.04526 -0.15469 56 18 H 1S 0.13886 0.18011 -0.00251 0.04492 -0.14356 57 19 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S 0.01634 0.04391 -0.06569 0.14791 -0.07914 2 1PX 0.21717 0.02432 -0.20412 0.17379 0.23709 3 1PY -0.14957 -0.27224 -0.02018 -0.12698 -0.04740 4 1PZ -0.00915 0.07946 0.12241 0.02130 -0.05599 5 2 C 1S 0.05144 0.00931 0.09746 -0.13775 0.03225 6 1PX -0.08262 0.14539 0.18276 -0.01213 -0.18017 7 1PY -0.21003 -0.17428 -0.04860 0.19346 -0.18141 8 1PZ 0.13201 -0.02875 0.02871 -0.03243 0.14130 9 3 C 1S 0.07895 0.03197 -0.09509 0.20778 -0.04342 10 1PX -0.16516 -0.17449 0.05144 -0.06450 0.13326 11 1PY -0.04996 0.14678 0.18271 -0.01064 0.01019 12 1PZ 0.12000 -0.11029 0.06295 0.10756 -0.05045 13 4 C 1S 0.06495 0.00211 -0.01745 -0.16374 0.19072 14 1PX -0.19422 -0.12405 -0.07671 0.14847 0.15481 15 1PY 0.16762 -0.17222 -0.00190 -0.07848 0.03259 16 1PZ 0.02229 0.00959 0.22811 0.12787 0.03719 17 5 C 1S -0.00092 0.12166 -0.00727 0.13428 -0.03488 18 1PX 0.03177 0.13554 0.21612 0.03800 -0.20465 19 1PY 0.22849 0.10703 -0.06945 0.25057 -0.01412 20 1PZ -0.09974 -0.14274 0.04401 -0.04797 0.13447 21 6 C 1S 0.07062 -0.06365 0.04045 -0.15700 0.04727 22 1PX 0.28460 0.00579 -0.08841 -0.03070 0.26527 23 1PY 0.05028 0.18570 0.18901 -0.02193 -0.03127 24 1PZ -0.11901 -0.10631 -0.00146 0.05846 -0.05523 25 7 H 1S -0.06035 -0.13217 -0.12058 -0.12919 0.15160 26 8 H 1S 0.17747 0.15622 -0.12524 0.22500 0.10394 27 9 H 1S 0.18725 0.08274 0.06590 -0.20298 0.19399 28 10 C 1S -0.02796 -0.04666 -0.00635 -0.02164 -0.05163 29 1PX 0.26138 -0.00900 -0.11765 0.20120 -0.14007 30 1PY 0.06460 0.12857 0.23854 0.13212 -0.24879 31 1PZ 0.01764 -0.25624 0.17834 -0.10023 -0.03649 32 11 C 1S 0.00887 -0.10824 0.03843 -0.00489 -0.06933 33 1PX 0.26119 -0.24168 0.04074 -0.05681 -0.02098 34 1PY -0.11740 -0.25737 -0.01496 0.35227 -0.03242 35 1PZ -0.01009 0.00039 0.43390 0.21752 0.30108 36 12 H 1S 0.16147 0.17346 -0.04349 0.24550 -0.09350 37 13 H 1S 0.23488 0.02917 -0.00261 -0.12014 0.19929 38 14 H 1S -0.01753 -0.16286 -0.21593 0.02935 -0.21920 39 15 S 1S -0.14037 -0.01168 -0.02143 0.07915 0.06592 40 1PX -0.02220 0.16947 -0.00696 -0.08880 -0.09764 41 1PY 0.24805 -0.19115 0.09900 -0.01750 -0.20795 42 1PZ -0.11201 0.06342 0.11611 -0.03471 0.07254 43 1D 0 -0.02478 0.00533 -0.00166 0.01052 0.00471 44 1D+1 -0.01231 0.00472 0.01363 0.00021 0.00568 45 1D-1 -0.00512 0.00638 0.01737 0.03017 0.03471 46 1D+2 -0.02929 0.04200 -0.01051 0.00338 -0.00858 47 1D-2 0.02035 -0.00540 0.01531 -0.01464 -0.02163 48 16 O 1S 0.01752 -0.08722 -0.04467 0.05737 0.12717 49 1PX -0.18456 0.37867 -0.02817 -0.21281 -0.07183 50 1PY -0.27490 0.13312 -0.10839 0.15394 0.21669 51 1PZ -0.04380 0.03550 0.32847 0.13791 0.24052 52 17 O 1S 0.15091 -0.08015 0.18419 -0.08042 -0.07080 53 1PX 0.01892 0.08667 0.01424 -0.08273 -0.09302 54 1PY 0.04396 -0.04836 -0.06495 0.04567 -0.10971 55 1PZ -0.17335 0.11733 -0.15099 0.09670 0.17221 56 18 H 1S -0.03711 -0.15854 0.25528 0.25915 0.12173 57 19 H 1S -0.01102 -0.12642 0.18948 -0.04478 -0.10862 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52637 -0.51490 -0.49034 1 1 C 1S -0.05002 0.00584 0.04387 -0.04105 -0.00524 2 1PX 0.02539 -0.06630 0.05427 0.20977 0.26846 3 1PY -0.14835 0.03593 0.20479 0.10093 -0.26959 4 1PZ 0.12026 0.01790 -0.01500 -0.08714 -0.00727 5 2 C 1S 0.02324 0.06963 -0.01144 0.03915 -0.06164 6 1PX 0.11657 -0.06062 -0.07877 -0.21446 -0.17077 7 1PY -0.07108 0.36831 0.09261 -0.12850 0.07742 8 1PZ 0.10563 -0.10970 0.11232 0.17931 0.00549 9 3 C 1S 0.01012 0.03914 -0.03104 -0.00256 0.02554 10 1PX 0.08872 0.34644 0.02444 0.03256 0.23535 11 1PY 0.26385 -0.03872 -0.13748 -0.08889 -0.02119 12 1PZ 0.06595 -0.07341 0.22943 0.09882 -0.09531 13 4 C 1S 0.07571 -0.01287 -0.02763 -0.04861 -0.04646 14 1PX 0.02019 -0.06820 -0.01349 0.26947 0.12795 15 1PY -0.15368 0.00158 0.23585 0.02092 -0.17714 16 1PZ 0.12112 -0.00145 0.03169 -0.11518 0.00018 17 5 C 1S -0.03897 -0.04790 0.05736 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0.00225 -0.00685 40 1PX 0.00160 0.00330 0.00775 -0.01612 -0.00346 41 1PY 0.03014 -0.00495 0.02190 -0.02842 -0.00359 42 1PZ 0.00015 -0.00819 0.01567 -0.02783 0.01609 43 1D 0 0.03041 0.01889 -0.04026 0.04094 0.02099 44 1D+1 -0.00698 0.01943 -0.05210 0.12919 0.00384 45 1D-1 -0.02062 -0.00438 0.00229 0.01958 -0.04556 46 1D+2 0.04958 0.00360 -0.01665 -0.03317 -0.05072 47 1D-2 -0.04689 0.02007 -0.07914 0.07735 -0.00171 48 16 O 1S 0.01253 -0.00272 -0.00979 -0.00906 -0.00472 49 1PX 0.03194 0.00052 -0.00948 -0.02432 -0.01898 50 1PY 0.02023 0.00267 0.00385 -0.00943 -0.01867 51 1PZ -0.00115 0.00506 0.01613 0.01391 -0.06374 52 17 O 1S 0.00292 -0.00284 0.00533 -0.00852 0.00547 53 1PX -0.00942 0.00702 -0.02392 0.04424 0.00195 54 1PY -0.01446 -0.00668 0.00848 -0.00339 0.00761 55 1PZ 0.01098 -0.00127 0.00004 -0.00591 0.01208 56 18 H 1S -0.00790 0.12305 0.15629 0.18343 -0.58553 57 19 H 1S 0.10753 -0.19901 0.37162 -0.33464 -0.01206 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21652 1 1 C 1S 0.41161 0.18194 -0.00680 -0.08356 -0.04466 2 1PX -0.07030 0.01827 -0.04535 -0.00905 -0.02294 3 1PY 0.06373 -0.05772 0.08006 0.08618 0.01617 4 1PZ -0.00881 0.01623 -0.02024 -0.02934 0.00236 5 2 C 1S -0.24459 -0.10041 -0.30435 0.00447 0.04741 6 1PX -0.13662 -0.04189 0.12511 0.08491 -0.01100 7 1PY -0.08415 -0.04054 0.19564 0.05011 0.01319 8 1PZ 0.08830 0.02958 -0.11697 -0.05867 -0.00314 9 3 C 1S -0.01563 0.08715 0.11572 0.03626 -0.01532 10 1PX 0.12863 0.04146 0.07434 -0.14126 -0.06403 11 1PY -0.11120 0.00590 -0.06218 -0.11606 0.01917 12 1PZ 0.00057 -0.00353 -0.01349 0.12755 0.02132 13 4 C 1S -0.00616 -0.05364 0.03426 0.09035 -0.02622 14 1PX -0.15353 -0.08093 -0.03011 0.08977 -0.01021 15 1PY -0.06438 0.09522 0.15438 -0.04558 -0.02919 16 1PZ 0.09059 -0.01289 -0.05108 -0.02643 0.00339 17 5 C 1S 0.29217 0.15740 -0.15957 -0.23374 0.04024 18 1PX 0.07025 0.02962 0.09201 0.00204 -0.01533 19 1PY -0.08299 0.01195 -0.32623 -0.15289 0.01296 20 1PZ 0.00148 -0.01485 0.10847 0.07111 0.00381 21 6 C 1S -0.37748 -0.08375 -0.25368 0.06207 0.04705 22 1PX 0.09331 0.05919 -0.07574 0.04712 0.06178 23 1PY 0.04481 -0.00658 -0.03950 0.07624 -0.00807 24 1PZ -0.04409 -0.01713 0.04589 -0.05184 -0.02042 25 7 H 1S 0.15216 0.23359 -0.11138 0.39151 0.11776 26 8 H 1S -0.23731 -0.19221 0.07258 0.12104 0.05775 27 9 H 1S 0.06646 0.01976 0.45600 0.05042 -0.03199 28 10 C 1S -0.07118 -0.22256 0.06812 -0.37917 -0.20135 29 1PX 0.03813 -0.00018 -0.01383 -0.10449 0.06126 30 1PY 0.10885 0.07163 -0.04749 0.15323 -0.03506 31 1PZ -0.08909 -0.13540 0.07074 -0.20752 -0.10710 32 11 C 1S 0.18331 -0.39833 -0.13148 0.09523 -0.07839 33 1PX 0.01073 -0.02512 -0.06264 0.01169 0.07050 34 1PY 0.21193 -0.27495 -0.02621 0.06979 -0.04797 35 1PZ -0.12897 0.09873 0.02025 -0.00419 0.03802 36 12 H 1S -0.15761 -0.16071 0.39617 0.32242 -0.03725 37 13 H 1S 0.20170 0.01729 0.27162 -0.12673 -0.08768 38 14 H 1S -0.31830 0.48506 0.10366 -0.11039 0.08984 39 15 S 1S -0.00146 -0.00711 0.00575 -0.00843 0.05089 40 1PX -0.01086 0.02760 -0.01460 0.03693 -0.05557 41 1PY -0.01337 0.00972 0.00519 -0.00048 0.01654 42 1PZ 0.00097 0.00535 -0.00314 0.00127 0.02445 43 1D 0 -0.06089 0.01185 0.11648 -0.24008 0.19166 44 1D+1 0.03391 -0.15116 0.14521 -0.27151 0.70522 45 1D-1 0.06877 -0.02890 -0.04589 0.12895 0.24933 46 1D+2 -0.07327 0.21982 -0.03387 -0.03684 -0.40061 47 1D-2 0.04681 -0.01323 -0.01154 0.07523 0.12453 48 16 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 49 1PX -0.00110 0.02003 0.01220 -0.00840 0.06370 50 1PY -0.00293 0.00902 -0.00993 0.03621 0.08514 51 1PZ 0.00408 -0.00537 0.00191 -0.01393 -0.04470 52 17 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 53 1PX 0.01519 -0.04791 0.03303 -0.05444 0.17303 54 1PY 0.02271 -0.02577 -0.01462 0.03533 0.02603 55 1PZ -0.01485 0.00905 0.01311 -0.04108 -0.03486 56 18 H 1S -0.12017 0.30499 0.07901 -0.09304 0.03547 57 19 H 1S 0.07401 0.20722 -0.07538 0.30528 0.21638 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.35161 -0.01889 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0.16060 0.25543 -0.04508 0.00170 22 1PX -0.02168 0.24524 0.19602 0.32607 -0.00116 23 1PY -0.22340 0.01142 -0.08326 0.11882 0.00453 24 1PZ 0.10388 -0.09286 -0.03651 -0.16655 -0.00140 25 7 H 1S 0.07581 0.10387 -0.09083 -0.10653 -0.09709 26 8 H 1S 0.53578 0.12700 0.04835 0.23622 -0.00280 27 9 H 1S -0.05295 0.13231 0.44375 -0.25662 0.00098 28 10 C 1S -0.05886 -0.12367 0.11145 0.14465 0.06454 29 1PX -0.03540 0.08143 -0.03673 0.00321 -0.03531 30 1PY 0.04795 0.03277 0.00028 -0.02972 -0.09326 31 1PZ -0.01685 -0.03663 0.02945 0.05732 -0.04155 32 11 C 1S -0.02782 0.10166 -0.03743 -0.08184 0.03923 33 1PX -0.02460 -0.06898 0.04587 0.00708 -0.03526 34 1PY 0.02413 0.06107 -0.00018 -0.03356 -0.01543 35 1PZ 0.00775 -0.06157 0.00326 0.01047 0.00316 36 12 H 1S -0.30269 0.00163 -0.20305 0.21461 0.00854 37 13 H 1S 0.22995 -0.32948 -0.31478 -0.28728 -0.00164 38 14 H 1S 0.02436 -0.11762 0.02659 0.06181 -0.01382 39 15 S 1S -0.00450 -0.02631 0.00983 0.00606 -0.01111 40 1PX 0.00650 0.00538 -0.00303 -0.00609 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populations: 1 1 1 C 1S 1.10528 2 1PX 1.01960 3 1PY 1.01174 4 1PZ 0.97454 5 2 C 1S 1.10822 6 1PX 0.98761 7 1PY 1.05920 8 1PZ 1.03922 9 3 C 1S 1.07875 10 1PX 0.92005 11 1PY 0.95021 12 1PZ 0.95050 13 4 C 1S 1.10108 14 1PX 0.98622 15 1PY 0.99311 16 1PZ 1.03090 17 5 C 1S 1.10515 18 1PX 0.97164 19 1PY 1.04995 20 1PZ 0.99846 21 6 C 1S 1.10479 22 1PX 1.04939 23 1PY 0.98685 24 1PZ 1.02341 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11206 30 1PY 1.20081 31 1PZ 1.16303 32 11 C 1S 1.09685 33 1PX 0.79354 34 1PY 0.98819 35 1PZ 1.13239 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83437 40 1PX 1.07170 41 1PY 0.72568 42 1PZ 0.78287 43 1D 0 0.08597 44 1D+1 0.08732 45 1D-1 0.08842 46 1D+2 0.07283 47 1D-2 0.02808 48 16 O 1S 1.86245 49 1PX 1.36492 50 1PY 1.45076 51 1PZ 1.90773 52 17 O 1S 1.88394 53 1PX 1.77122 54 1PY 1.58537 55 1PZ 1.43462 56 18 H 1S 0.86075 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164441 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010969 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853554 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777248 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.111157 2 C -0.194254 3 C 0.100501 4 C -0.111316 5 C -0.125210 6 C -0.164441 7 H 0.189221 8 H 0.145570 9 H 0.153794 10 C -0.609074 11 C -0.010969 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222752 16 O -0.585867 17 O -0.675159 18 H 0.139254 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034413 2 C -0.040459 3 C 0.100501 4 C -0.111316 5 C 0.021905 6 C -0.014532 10 C -0.226968 11 C 0.274731 15 S 1.222752 16 O -0.585867 17 O -0.675159 APT charges: 1 1 C -0.111157 2 C -0.194254 3 C 0.100501 4 C -0.111316 5 C -0.125210 6 C -0.164441 7 H 0.189221 8 H 0.145570 9 H 0.153794 10 C -0.609074 11 C -0.010969 12 H 0.147115 13 H 0.149909 14 H 0.146446 15 S 1.222752 16 O -0.585867 17 O -0.675159 18 H 0.139254 19 H 0.192885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034413 2 C -0.040459 3 C 0.100501 4 C -0.111316 5 C 0.021905 6 C -0.014532 10 C -0.226968 11 C 0.274731 15 S 1.222752 16 O -0.585867 17 O -0.675159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7463 Y= 0.9012 Z= 3.7640 Tot= 3.9417 N-N= 3.445161226167D+02 E-N=-6.173542605773D+02 KE=-3.445377535389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946817 2 O -1.103384 -1.079040 3 O -1.066608 -0.930364 4 O -0.999374 -0.990458 5 O -0.981919 -0.939561 6 O -0.920228 -0.884582 7 O -0.864860 -0.843794 8 O -0.808205 -0.729557 9 O -0.784476 -0.773749 10 O -0.704606 -0.677329 11 O -0.649154 -0.585667 12 O -0.614000 -0.546831 13 O -0.605523 -0.563891 14 O -0.579894 -0.574290 15 O -0.567259 -0.527903 16 O -0.547351 -0.484173 17 O -0.528225 -0.507401 18 O -0.526366 -0.456195 19 O -0.514896 -0.487290 20 O -0.490340 -0.426838 21 O -0.477015 -0.449576 22 O -0.468105 -0.387541 23 O -0.447664 -0.433648 24 O -0.439972 -0.360054 25 O -0.406693 -0.299231 26 O -0.398218 -0.294316 27 O -0.359301 -0.384734 28 O -0.351568 -0.381439 29 O -0.323500 -0.280619 30 V 0.000633 -0.244974 31 V 0.004608 -0.274508 32 V 0.011890 -0.160577 33 V 0.030055 -0.154384 34 V 0.053171 -0.121440 35 V 0.090119 -0.236928 36 V 0.115160 -0.137754 37 V 0.123884 -0.211234 38 V 0.138620 -0.195344 39 V 0.160813 -0.229685 40 V 0.169832 -0.217466 41 V 0.174435 -0.173055 42 V 0.178790 -0.214514 43 V 0.181035 -0.221548 44 V 0.188141 -0.220740 45 V 0.193079 -0.243361 46 V 0.200373 -0.248420 47 V 0.202286 -0.261645 48 V 0.209569 -0.247690 49 V 0.211050 -0.232285 50 V 0.216524 -0.130305 51 V 0.220709 -0.229564 52 V 0.222611 -0.147364 53 V 0.223792 -0.208089 54 V 0.227153 -0.189566 55 V 0.237554 -0.121035 56 V 0.241775 -0.103812 57 V 0.274400 -0.031708 Total kinetic energy from orbitals=-3.445377535389D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.262 -2.018 97.427 -11.228 -8.922 52.368 This type of calculation cannot be archived. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 9 minutes 10.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:13:48 2017.