Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- CT_exopdt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.57039 -0.41884 0. C -4.12461 -0.41884 0. C -3.42593 0.7716 0. C -4.15242 1.97409 0.00013 C -5.54238 1.97409 0.00025 C -6.26893 0.77163 0.00025 C -5.9974 -1.81255 -0.00023 C -3.69764 -1.81239 -0.00014 H -2.32714 0.78814 -0.00015 H -3.60645 2.92933 0.00015 H -6.08839 2.9293 0.00049 H -7.3677 0.78833 0.00045 H -6.58004 -2.01162 -0.87533 H -3.11505 -2.01173 0.87493 S -4.84777 -2.62403 -0.00032 O -4.85079 -3.58844 1.36306 O -4.84536 -3.58798 -1.36403 H -3.11493 -2.01152 -0.87519 H -6.58009 -2.01189 0.87477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,19) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,19) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,18) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,18) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3592 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.5178 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.5324 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3739 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -119.6802 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 119.6838 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 60.3229 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -60.313 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 120.0692 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -119.9708 estimate D2E/DX2 ! ! D40 D(13,7,15,8) 119.6828 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -120.2487 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -0.2888 estimate D2E/DX2 ! ! D43 D(19,7,15,8) -119.6813 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 0.3872 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 120.3471 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -119.9657 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 120.0565 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -0.2855 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -120.2633 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 120.3542 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 0.3763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.570393 -0.418835 0.000000 2 6 0 -4.124614 -0.418835 0.000000 3 6 0 -3.425926 0.771605 0.000000 4 6 0 -4.152421 1.974093 0.000130 5 6 0 -5.542384 1.974092 0.000247 6 6 0 -6.268934 0.771627 0.000252 7 6 0 -5.997397 -1.812554 -0.000230 8 6 0 -3.697637 -1.812394 -0.000143 9 1 0 -2.327139 0.788138 -0.000147 10 1 0 -3.606454 2.929335 0.000150 11 1 0 -6.088389 2.929301 0.000485 12 1 0 -7.367696 0.788329 0.000454 13 1 0 -6.580042 -2.011622 -0.875328 14 1 0 -3.115047 -2.011732 0.874930 15 16 0 -4.847772 -2.624034 -0.000322 16 8 0 -4.850793 -3.588436 1.363064 17 8 0 -4.845357 -3.587982 -1.364029 18 1 0 -3.114927 -2.011516 -0.875186 19 1 0 -6.580094 -2.011895 0.874771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054881 4.296627 4.748231 4.210615 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.524505 3.525854 4.785200 5.769492 5.768646 17 O 3.525585 3.524704 4.783446 5.768689 5.769208 18 H 3.054815 2.078954 2.934013 4.210422 4.748052 19 H 2.079077 3.054906 4.296728 4.748336 4.210668 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934264 1.070000 3.018924 5.166409 5.832816 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.783150 2.515358 2.518417 5.232740 6.774013 17 O 4.784770 2.517795 2.515981 5.229916 6.772835 18 H 4.296514 3.018902 1.070000 3.037164 5.041807 19 H 2.934212 1.070000 3.018913 5.166555 5.832945 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041973 3.037617 0.000000 14 H 5.832601 5.166244 3.881958 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.772677 5.229491 3.238370 2.395221 1.670000 17 O 6.773626 5.232218 2.394342 3.239055 1.670000 18 H 5.832662 5.166422 3.465115 1.750116 2.035514 19 H 5.041980 3.037433 1.750099 3.465048 2.035054 16 17 18 19 16 O 0.000000 17 O 2.727099 0.000000 18 H 3.241861 2.391360 0.000000 19 H 2.390480 3.241234 3.881976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647368 -0.722851 0.000914 2 6 0 0.647570 0.722926 -0.001014 3 6 0 1.838108 1.421448 -0.001804 4 6 0 3.040494 0.694785 -0.000822 5 6 0 3.040299 -0.695177 0.000915 6 6 0 1.837733 -1.421558 0.001735 7 6 0 -0.746411 -1.149660 0.001547 8 6 0 -0.745929 1.150098 -0.001607 9 1 0 1.854794 2.520232 -0.003120 10 1 0 3.995812 1.240619 -0.001456 11 1 0 3.995432 -1.241315 0.001519 12 1 0 1.854281 -2.520322 0.003001 13 1 0 -0.945664 -1.731110 0.877397 14 1 0 -0.945082 1.731548 -0.877480 15 16 0 -1.557730 0.000077 0.000009 16 8 0 -2.521970 -0.004627 -1.363487 17 8 0 -2.521840 0.004446 1.363597 18 1 0 -0.945074 1.734002 0.872634 19 1 0 -0.945728 -1.733496 -0.872700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5925446 0.7094975 0.6461713 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.223348378596 -1.365991125724 0.001726613773 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 1.223730003572 1.366132776872 -0.001916873682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.473519967601 2.686146693779 -0.003409195212 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 5.745701192467 1.312953968373 -0.001552880452 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 5.745332437188 -1.313693369801 0.001728847896 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 3.472811163520 -2.686355631009 0.003279223923 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 C7 Shell 7 SP 6 bf 25 - 28 -1.410511556135 -2.172542973808 0.002923067487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.409602140254 2.173369429303 -0.003036895500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.505052809786 4.762547346949 -0.005896715457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.550991049553 2.344429241308 -0.002751161214 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 H11 Shell 11 S 6 bf 35 - 35 7.550271747614 -2.345744807295 0.002870463143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.504083387285 -4.762717942333 0.005670240483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.787046344570 -3.271323630836 1.658040818014 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 -1.785946231439 3.272151711092 -1.658196931493 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 -2.943683060569 0.000145663418 0.000016787599 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 -4.765831934286 -0.008744133866 -2.576616132382 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 -4.765587424787 0.008400826831 2.576824711676 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 -1.785931507753 3.276788464357 1.649039017097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.787167748108 -3.275833149557 -1.649164415914 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5936451240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175897909432 A.U. after 21 cycles NFock= 20 Conv=0.97D-08 -V/T= 1.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33829 -1.14292 -1.08430 -1.00175 -0.98980 Alpha occ. eigenvalues -- -0.88501 -0.88429 -0.82092 -0.81317 -0.74635 Alpha occ. eigenvalues -- -0.68804 -0.68123 -0.64495 -0.62225 -0.61145 Alpha occ. eigenvalues -- -0.58969 -0.57224 -0.56947 -0.52751 -0.50919 Alpha occ. eigenvalues -- -0.49907 -0.48902 -0.45690 -0.41065 -0.39648 Alpha occ. eigenvalues -- -0.36087 -0.36055 -0.34756 -0.34271 Alpha virt. eigenvalues -- -0.04555 -0.03952 0.04001 0.04282 0.05927 Alpha virt. eigenvalues -- 0.06514 0.09576 0.10854 0.11887 0.12142 Alpha virt. eigenvalues -- 0.12715 0.12897 0.13152 0.13668 0.14516 Alpha virt. eigenvalues -- 0.15301 0.15774 0.16347 0.16942 0.17711 Alpha virt. eigenvalues -- 0.17768 0.17883 0.18241 0.32757 0.33025 Alpha virt. eigenvalues -- 0.33763 0.34620 0.34657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33829 -1.14292 -1.08430 -1.00175 -0.98980 1 1 C 1S 0.26698 0.29981 -0.24291 -0.33050 -0.14095 2 1PX -0.13270 0.17114 0.06434 0.03257 -0.17388 3 1PY 0.06795 0.05066 0.15658 -0.07634 0.10170 4 1PZ -0.00009 -0.00007 -0.00020 0.00010 -0.00014 5 2 C 1S 0.26691 0.29998 0.24320 -0.32940 0.14267 6 1PX -0.13267 0.17101 -0.06472 0.03339 0.17388 7 1PY -0.06795 -0.05059 0.15650 0.07710 0.10129 8 1PZ 0.00009 0.00008 -0.00019 -0.00010 -0.00014 9 3 C 1S 0.04827 0.36519 0.18681 0.01039 0.45000 10 1PX -0.04429 0.01179 -0.07031 0.19864 0.03887 11 1PY -0.02738 -0.14317 -0.00629 -0.00597 -0.02029 12 1PZ 0.00003 0.00018 0.00000 0.00002 0.00002 13 4 C 1S 0.01177 0.38020 0.05102 0.37412 0.24679 14 1PX -0.01590 -0.12200 -0.03463 0.04141 -0.10077 15 1PY -0.00480 -0.07309 0.03917 -0.09659 0.17863 16 1PZ 0.00001 0.00008 -0.00005 0.00012 -0.00023 17 5 C 1S 0.01177 0.38020 -0.05176 0.37285 -0.24863 18 1PX -0.01590 -0.12197 0.03475 0.04200 0.10052 19 1PY 0.00480 0.07311 0.03901 0.09749 0.17813 20 1PZ -0.00001 -0.00010 -0.00005 -0.00013 -0.00021 21 6 C 1S 0.04829 0.36515 -0.18723 0.00785 -0.44991 22 1PX -0.04431 0.01187 0.07006 0.19861 -0.03990 23 1PY 0.02739 0.14317 -0.00644 0.00580 -0.02026 24 1PZ -0.00003 -0.00017 0.00000 -0.00001 0.00002 25 7 C 1S 0.41531 -0.06279 -0.46779 0.00159 0.20023 26 1PX -0.01354 0.10616 -0.00969 -0.22786 -0.09441 27 1PY 0.17598 -0.02618 0.03416 0.02178 0.00008 28 1PZ -0.00023 0.00004 0.00000 -0.00005 -0.00007 29 8 C 1S 0.41495 -0.06225 0.46815 0.00109 -0.20035 30 1PX -0.01350 0.10612 0.00991 -0.22724 0.09562 31 1PY -0.17592 0.02615 0.03401 -0.02160 0.00027 32 1PZ 0.00024 -0.00004 0.00000 0.00006 -0.00007 33 9 H 1S 0.01318 0.09985 0.08116 0.00460 0.18974 34 10 H 1S -0.00011 0.10758 0.01850 0.16123 0.11010 35 11 H 1S -0.00011 0.10758 -0.01876 0.16068 -0.11093 36 12 H 1S 0.01319 0.09983 -0.08128 0.00354 -0.18973 37 13 H 1S 0.13600 -0.02501 -0.20755 0.01572 0.09060 38 14 H 1S 0.13587 -0.02478 0.20766 0.01551 -0.09071 39 15 S 1S 0.51165 -0.17723 -0.00002 0.31982 -0.00089 40 1PX 0.19532 0.01092 0.00014 -0.12948 0.00029 41 1PY -0.00018 0.00020 0.31484 -0.00031 -0.18088 42 1PZ -0.00001 0.00000 -0.00020 0.00000 -0.00003 43 1D 0 -0.03373 0.00440 -0.00001 0.01039 -0.00003 44 1D+1 0.00000 0.00000 -0.00013 0.00000 0.00010 45 1D-1 -0.00008 0.00001 0.00000 0.00007 0.00000 46 1D+2 -0.00809 0.01096 0.00002 -0.01922 0.00004 47 1D-2 -0.00004 0.00004 0.06548 -0.00005 -0.03579 48 16 O 1S 0.05144 -0.05041 -0.00053 0.19557 -0.00003 49 1PX 0.06165 -0.02925 -0.00025 0.06829 0.00001 50 1PY 0.00015 -0.00009 0.04275 0.00031 -0.02855 51 1PZ 0.05868 -0.03998 -0.00033 0.11227 -0.00006 52 17 O 1S 0.05144 -0.05040 0.00037 0.19557 -0.00100 53 1PX 0.06165 -0.02924 0.00020 0.06828 -0.00037 54 1PY -0.00018 0.00014 0.04275 -0.00039 -0.02854 55 1PZ -0.05868 0.03998 -0.00024 -0.11227 0.00053 56 18 H 1S 0.13585 -0.02479 0.20768 0.01554 -0.09077 57 19 H 1S 0.13599 -0.02502 -0.20756 0.01576 0.09065 6 7 8 9 10 O O O O O Eigenvalues -- -0.88501 -0.88429 -0.82092 -0.81317 -0.74635 1 1 C 1S 0.06859 -0.00041 -0.17867 0.27989 0.08542 2 1PX 0.21073 0.00034 0.03158 0.04082 -0.12408 3 1PY -0.04234 0.00017 -0.31171 -0.17494 -0.11938 4 1PZ 0.00005 -0.05410 0.00042 0.00009 0.00015 5 2 C 1S 0.06873 0.00047 -0.17796 -0.28040 0.08538 6 1PX 0.21067 -0.00017 0.03172 -0.04075 -0.12412 7 1PY 0.04237 0.00021 0.31215 -0.17413 0.11937 8 1PZ -0.00001 -0.05408 -0.00042 0.00009 -0.00016 9 3 C 1S 0.21960 -0.00018 0.26206 -0.01877 -0.09247 10 1PX -0.10811 -0.00050 0.02406 0.34068 -0.08253 11 1PY 0.01256 -0.00001 0.17685 0.00925 0.02643 12 1PZ -0.00001 -0.01451 -0.00022 -0.00002 -0.00004 13 4 C 1S -0.23737 -0.00058 -0.05772 0.29887 0.06789 14 1PX -0.15866 0.00000 -0.08090 0.02706 0.15428 15 1PY 0.13689 -0.00028 0.16362 0.20473 -0.09123 16 1PZ -0.00018 -0.00413 -0.00021 -0.00026 0.00012 17 5 C 1S -0.23728 0.00038 -0.05698 -0.29903 0.06782 18 1PX -0.15870 -0.00013 -0.08088 -0.02725 0.15427 19 1PY -0.13691 -0.00040 -0.16411 0.20428 0.09124 20 1PZ 0.00017 -0.00413 0.00020 -0.00025 -0.00011 21 6 C 1S 0.21962 0.00036 0.26203 0.01952 -0.09242 22 1PX -0.10800 0.00041 0.02488 -0.34060 -0.08261 23 1PY -0.01253 -0.00002 -0.17690 0.00884 -0.02643 24 1PZ 0.00002 -0.01451 0.00022 -0.00005 0.00003 25 7 C 1S -0.12188 -0.00054 0.19050 -0.08572 0.13866 26 1PX -0.08465 -0.00046 -0.07155 0.25411 0.20527 27 1PY -0.00944 -0.00011 -0.19777 -0.00872 -0.33246 28 1PZ -0.00001 -0.18066 0.00036 -0.00039 0.00036 29 8 C 1S -0.12176 0.00045 0.19035 0.08618 0.13868 30 1PX -0.08444 0.00038 -0.07089 -0.25441 0.20535 31 1PY 0.00950 -0.00010 0.19784 -0.00830 0.33221 32 1PZ 0.00017 -0.18045 -0.00036 -0.00038 -0.00038 33 9 H 1S 0.10232 -0.00008 0.21884 0.00131 -0.02500 34 10 H 1S -0.14386 -0.00033 -0.01789 0.20487 0.08508 35 11 H 1S -0.14381 0.00022 -0.01738 -0.20493 0.08502 36 12 H 1S 0.10232 0.00017 0.21887 -0.00071 -0.02498 37 13 H 1S -0.03299 -0.08111 0.14862 -0.05772 0.15284 38 14 H 1S -0.03302 0.08100 0.14852 0.05807 0.15277 39 15 S 1S 0.19548 0.00008 -0.05338 0.00007 -0.25651 40 1PX -0.25340 -0.00012 0.07077 0.00009 -0.15103 41 1PY 0.00000 -0.00094 -0.00026 0.19015 -0.00007 42 1PZ 0.00018 -0.40751 0.00000 -0.00087 0.00001 43 1D 0 0.04068 0.00001 -0.02175 -0.00002 0.02897 44 1D+1 -0.00002 0.04825 0.00000 0.00000 0.00000 45 1D-1 0.00025 0.00003 -0.00019 0.00000 0.00017 46 1D+2 0.01129 0.00001 -0.04605 -0.00004 0.01237 47 1D-2 0.00002 0.00024 -0.00003 0.02626 0.00001 48 16 O 1S 0.39745 0.57697 -0.22775 0.00050 0.36984 49 1PX 0.06531 0.13757 -0.02028 0.00007 -0.03778 50 1PY 0.00049 0.00047 -0.00032 0.04239 -0.00017 51 1PZ 0.13727 0.12395 -0.04882 -0.00007 -0.02925 52 17 O 1S 0.39791 -0.57665 -0.22774 -0.00087 0.36985 53 1PX 0.06541 -0.13751 -0.02027 -0.00008 -0.03778 54 1PY -0.00045 0.00045 0.00016 0.04239 0.00011 55 1PZ -0.13738 0.12386 0.04881 -0.00001 0.02925 56 18 H 1S -0.03284 -0.08061 0.14840 0.05772 0.15282 57 19 H 1S -0.03294 0.08068 0.14849 -0.05737 0.15288 11 12 13 14 15 O O O O O Eigenvalues -- -0.68804 -0.68123 -0.64495 -0.62225 -0.61145 1 1 C 1S -0.01560 -0.00003 -0.15357 -0.00006 -0.09264 2 1PX 0.21964 0.00026 0.24186 0.00002 -0.20379 3 1PY 0.00986 0.00029 0.05158 -0.00029 0.15663 4 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1PZ -0.00033 0.09571 0.00007 -0.05849 -0.00010 25 7 C 1S 0.07912 -0.00021 -0.04522 0.00007 0.06755 26 1PX -0.21319 -0.00021 -0.39488 -0.00004 0.08642 27 1PY -0.23512 0.00073 -0.00273 -0.00083 -0.02462 28 1PZ 0.00056 0.47730 -0.00022 -0.56729 0.00001 29 8 C 1S 0.07924 0.00020 0.04509 0.00007 0.06756 30 1PX -0.21291 0.00028 0.39490 -0.00001 0.08647 31 1PY 0.23516 0.00070 -0.00296 0.00082 0.02425 32 1PZ -0.00048 0.47685 -0.00026 0.56770 -0.00002 33 9 H 1S -0.23393 -0.00009 -0.18980 -0.00008 -0.05530 34 10 H 1S -0.18805 0.00024 0.22963 -0.00011 -0.16975 35 11 H 1S -0.18819 -0.00021 -0.22937 -0.00012 -0.16989 36 12 H 1S -0.23388 0.00012 0.18994 -0.00004 -0.05491 37 13 H 1S 0.13493 0.21826 0.02419 -0.27346 0.02859 38 14 H 1S 0.13493 -0.21810 -0.02430 -0.27370 0.02847 39 15 S 1S 0.01542 0.00000 0.00000 -0.00005 -0.15548 40 1PX -0.06641 0.00001 -0.00006 0.00013 0.07797 41 1PY -0.00006 0.00001 -0.19331 0.00001 0.00002 42 1PZ 0.00001 0.14850 0.00035 0.00001 0.00000 43 1D 0 -0.00435 -0.00001 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0.07147 44 1D+1 0.00000 0.00000 0.00000 0.06720 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03076 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.03125 47 1D-2 0.00000 0.07953 48 16 O 1S 0.00000 0.00000 1.94675 49 1PX 0.00000 0.00000 0.00000 1.72576 50 1PY 0.00000 0.00000 0.00000 0.00000 1.92182 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.50454 52 17 O 1S 0.00000 1.94675 53 1PX 0.00000 0.00000 1.72581 54 1PY 0.00000 0.00000 0.00000 1.92183 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50449 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.68429 57 19 H 1S 0.00000 0.68415 Gross orbital populations: 1 1 1 C 1S 1.07081 2 1PX 0.88130 3 1PY 0.94907 4 1PZ 1.04321 5 2 C 1S 1.07080 6 1PX 0.88144 7 1PY 0.94903 8 1PZ 1.04311 9 3 C 1S 1.10627 10 1PX 0.96407 11 1PY 1.08078 12 1PZ 0.99569 13 4 C 1S 1.10842 14 1PX 1.04250 15 1PY 0.99482 16 1PZ 0.97914 17 5 C 1S 1.10842 18 1PX 1.04247 19 1PY 0.99485 20 1PZ 0.97918 21 6 C 1S 1.10626 22 1PX 0.96408 23 1PY 1.08079 24 1PZ 0.99567 25 7 C 1S 1.10284 26 1PX 1.20357 27 1PY 1.36943 28 1PZ 1.32488 29 8 C 1S 1.10285 30 1PX 1.20351 31 1PY 1.36931 32 1PZ 1.32477 33 9 H 1S 0.82724 34 10 H 1S 0.83593 35 11 H 1S 0.83593 36 12 H 1S 0.82724 37 13 H 1S 0.68438 38 14 H 1S 0.68452 39 15 S 1S 1.11351 40 1PX 0.63929 41 1PY 0.61372 42 1PZ 0.65849 43 1D 0 0.07147 44 1D+1 0.06720 45 1D-1 0.03076 46 1D+2 0.03125 47 1D-2 0.07953 48 16 O 1S 1.94675 49 1PX 1.72576 50 1PY 1.92182 51 1PZ 1.50454 52 17 O 1S 1.94675 53 1PX 1.72581 54 1PY 1.92183 55 1PZ 1.50449 56 18 H 1S 0.68429 57 19 H 1S 0.68415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944379 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146821 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 5.000719 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.000444 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827241 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.684376 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684516 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.305215 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.098880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.098879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.684288 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.684149 Mulliken charges: 1 1 C 0.055621 2 C 0.055620 3 C -0.146821 4 C -0.124884 5 C -0.124927 6 C -0.146808 7 C -1.000719 8 C -1.000444 9 H 0.172765 10 H 0.164071 11 H 0.164071 12 H 0.172759 13 H 0.315624 14 H 0.315484 15 S 2.694785 16 O -1.098880 17 O -1.098879 18 H 0.315712 19 H 0.315851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055621 2 C 0.055620 3 C 0.025944 4 C 0.039187 5 C 0.039144 6 C 0.025951 7 C -0.369245 8 C -0.369247 15 S 2.694785 16 O -1.098880 17 O -1.098879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7487 Y= 0.0002 Z= -0.0005 Tot= 11.7487 N-N= 3.465936451240D+02 E-N=-6.196172597020D+02 KE=-3.444495809722D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.338295 -1.216240 2 O -1.142921 -1.086076 3 O -1.084304 -1.038749 4 O -1.001753 -0.920714 5 O -0.989800 -0.943761 6 O -0.885014 -0.800447 7 O -0.884289 -0.777640 8 O -0.820916 -0.763287 9 O -0.813166 -0.735507 10 O -0.746351 -0.657877 11 O -0.688042 -0.623324 12 O -0.681232 -0.608958 13 O -0.644952 -0.576871 14 O -0.622247 -0.552898 15 O -0.611453 -0.520555 16 O -0.589689 -0.528545 17 O -0.572240 -0.491889 18 O -0.569467 -0.451591 19 O -0.527506 -0.474967 20 O -0.509188 -0.452547 21 O -0.499066 -0.398405 22 O -0.489024 -0.435602 23 O -0.456897 -0.367941 24 O -0.410653 -0.398484 25 O -0.396483 -0.385019 26 O -0.360869 -0.263298 27 O -0.360553 -0.261187 28 O -0.347556 -0.246422 29 O -0.342713 -0.243677 30 V -0.045546 -0.288339 31 V -0.039515 -0.284502 32 V 0.040011 -0.215603 33 V 0.042817 -0.242400 34 V 0.059271 -0.223276 35 V 0.065141 -0.177773 36 V 0.095761 -0.222361 37 V 0.108541 -0.243944 38 V 0.118868 -0.191085 39 V 0.121423 -0.153992 40 V 0.127146 -0.202079 41 V 0.128971 -0.278881 42 V 0.131524 -0.157522 43 V 0.136678 -0.198699 44 V 0.145156 -0.121836 45 V 0.153011 -0.242910 46 V 0.157743 -0.124896 47 V 0.163473 -0.265780 48 V 0.169419 -0.244578 49 V 0.177107 -0.221757 50 V 0.177682 -0.236931 51 V 0.178829 -0.231817 52 V 0.182415 -0.202812 53 V 0.327570 -0.118104 54 V 0.330252 -0.128769 55 V 0.337634 -0.093654 56 V 0.346199 -0.106191 57 V 0.346566 -0.096578 Total kinetic energy from orbitals=-3.444495809722D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016942783 0.065519042 0.000014073 2 6 -0.016937802 0.065594128 0.000000756 3 6 0.008820670 -0.004191671 -0.000002741 4 6 0.000610751 0.007701269 -0.000001550 5 6 -0.000612532 0.007697514 0.000016707 6 6 -0.008853195 -0.004155522 -0.000005327 7 6 -0.227834754 0.153028557 -0.000187742 8 6 0.227345156 0.152435214 0.000241896 9 1 -0.004017963 -0.000318630 0.000003682 10 1 -0.001732634 -0.003509250 -0.000000894 11 1 0.001735318 -0.003501405 -0.000005829 12 1 0.004001426 -0.000324001 -0.000004007 13 1 -0.045852783 -0.003810513 -0.034698073 14 1 0.045807387 -0.003834715 0.034662678 15 16 0.000514887 -0.556987256 -0.000093422 16 8 0.000350121 0.068183959 -0.084215877 17 8 -0.000243475 0.068156189 0.084239286 18 1 0.045816129 -0.003843721 -0.034697600 19 1 -0.045859489 -0.003839188 0.034733983 ------------------------------------------------------------------- Cartesian Forces: Max 0.556987256 RMS 0.094292109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328139321 RMS 0.051364854 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08553 Eigenvalues --- 0.10008 0.10073 0.10079 0.11491 0.11777 Eigenvalues --- 0.14730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17486 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.39757 0.39757 0.42018 Eigenvalues --- 0.43681 0.46219 0.47671 0.48700 1.06715 Eigenvalues --- 1.12443 RFO step: Lambda=-2.57489221D-01 EMin= 1.64656211D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03987858 RMS(Int)= 0.00032588 Iteration 2 RMS(Cart)= 0.00044420 RMS(Int)= 0.00017639 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05765 0.00000 0.01907 0.01848 2.75060 R2 2.60834 0.00384 0.00000 0.00150 0.00147 2.60981 R3 2.75459 0.08181 0.00000 0.06849 0.06833 2.82291 R4 2.60845 0.00379 0.00000 0.00147 0.00143 2.60988 R5 2.75428 0.08196 0.00000 0.06856 0.06839 2.82267 R6 2.65490 0.00193 0.00000 0.00333 0.00337 2.65826 R7 2.07664 -0.00402 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00434 0.00000 -0.00039 -0.00032 2.62633 R9 2.07919 -0.00391 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00192 0.00000 0.00333 0.00336 2.65828 R11 2.07917 -0.00390 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00401 0.00000 -0.00403 -0.00403 2.07257 R13 2.02201 0.05405 0.00000 0.05136 0.05136 2.07337 R14 2.65917 0.32814 0.00000 0.14800 0.14842 2.80759 R15 2.02201 0.05409 0.00000 0.05140 0.05140 2.07341 R16 2.02201 0.05400 0.00000 0.05131 0.05131 2.07332 R17 2.66013 0.32735 0.00000 0.14796 0.14839 2.80852 R18 2.02201 0.05404 0.00000 0.05135 0.05135 2.07336 R19 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 R20 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 A1 2.10144 -0.01245 0.00000 -0.00391 -0.00376 2.09767 A2 1.86809 0.05984 0.00000 0.02532 0.02468 1.89278 A3 2.31365 -0.04740 0.00000 -0.02141 -0.02092 2.29273 A4 2.10154 -0.01250 0.00000 -0.00395 -0.00380 2.09774 A5 1.86811 0.05991 0.00000 0.02533 0.02469 1.89280 A6 2.31354 -0.04741 0.00000 -0.02139 -0.02089 2.29265 A7 2.06738 0.01078 0.00000 0.00398 0.00385 2.07123 A8 2.11658 -0.00566 0.00000 -0.00237 -0.00231 2.11427 A9 2.09922 -0.00512 0.00000 -0.00161 -0.00154 2.09768 A10 2.11427 0.00171 0.00000 -0.00003 -0.00005 2.11422 A11 2.07888 -0.00110 0.00000 -0.00034 -0.00033 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00170 0.00000 -0.00004 -0.00007 2.11425 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09045 A15 2.07880 -0.00109 0.00000 -0.00032 -0.00031 2.07849 A16 2.06743 0.01075 0.00000 0.00396 0.00383 2.07127 A17 2.11664 -0.00565 0.00000 -0.00237 -0.00231 2.11433 A18 2.09911 -0.00510 0.00000 -0.00159 -0.00152 2.09759 A19 1.91508 0.00215 0.00000 -0.00489 -0.00492 1.91016 A20 1.88815 -0.02258 0.00000 -0.00929 -0.00903 1.87912 A21 1.91508 0.00212 0.00000 -0.00495 -0.00498 1.91010 A22 1.91508 0.01633 0.00000 0.02013 0.02002 1.93510 A23 1.91517 -0.01429 0.00000 -0.02082 -0.02105 1.89412 A24 1.91508 0.01633 0.00000 0.02012 0.02001 1.93509 A25 1.91511 0.00213 0.00000 -0.00486 -0.00489 1.91022 A26 1.88802 -0.02249 0.00000 -0.00931 -0.00905 1.87896 A27 1.91511 0.00211 0.00000 -0.00491 -0.00495 1.91016 A28 1.91511 0.01629 0.00000 0.02011 0.02000 1.93510 A29 1.91519 -0.01427 0.00000 -0.02081 -0.02103 1.89416 A30 1.91511 0.01629 0.00000 0.02009 0.01998 1.93509 A31 1.91241 -0.07468 0.00000 -0.03206 -0.03129 1.88112 A32 1.90868 0.02036 0.00000 0.00671 0.00643 1.91511 A33 1.91145 0.01999 0.00000 0.00630 0.00603 1.91748 A34 1.91170 0.01992 0.00000 0.00622 0.00595 1.91765 A35 1.90894 0.02028 0.00000 0.00662 0.00635 1.91528 A36 1.91063 -0.00584 0.00000 0.00623 0.00625 1.91689 D1 -0.00021 -0.00001 0.00000 -0.00001 -0.00001 -0.00022 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D6 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D7 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D8 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D9 -2.08881 -0.00750 0.00000 -0.01599 -0.01597 -2.10479 D10 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 D11 2.08888 0.00747 0.00000 0.01591 0.01589 2.10477 D12 1.05283 -0.00749 0.00000 -0.01597 -0.01596 1.03688 D13 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D14 -1.05266 0.00747 0.00000 0.01592 0.01591 -1.03675 D15 0.00011 0.00001 0.00000 0.00001 0.00001 0.00012 D16 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D17 3.14156 0.00001 0.00000 0.00000 0.00000 3.14156 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.08874 -0.00749 0.00000 -0.01596 -0.01594 -2.10469 D20 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00006 D21 2.08888 0.00746 0.00000 0.01588 0.01587 2.10475 D22 1.05297 -0.00749 0.00000 -0.01594 -0.01593 1.03704 D23 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D24 -1.05259 0.00747 0.00000 0.01589 0.01588 -1.03671 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D30 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D31 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D37 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D38 2.09560 -0.00878 0.00000 -0.00787 -0.00782 2.08779 D39 -2.09389 0.00871 0.00000 0.00770 0.00764 -2.08625 D40 2.08886 -0.00143 0.00000 0.00024 0.00019 2.08905 D41 -2.09874 -0.01022 0.00000 -0.00764 -0.00763 -2.10637 D42 -0.00504 0.00728 0.00000 0.00793 0.00783 0.00279 D43 -2.08883 0.00147 0.00000 -0.00015 -0.00010 -2.08893 D44 0.00676 -0.00732 0.00000 -0.00802 -0.00792 -0.00117 D45 2.10045 0.01018 0.00000 0.00754 0.00753 2.10799 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D47 -2.09380 0.00868 0.00000 0.00765 0.00759 -2.08620 D48 2.09538 -0.00875 0.00000 -0.00782 -0.00777 2.08761 D49 2.08876 -0.00142 0.00000 0.00025 0.00020 2.08896 D50 -0.00498 0.00726 0.00000 0.00789 0.00779 0.00280 D51 -2.09899 -0.01018 0.00000 -0.00758 -0.00757 -2.10656 D52 -2.08887 0.00146 0.00000 -0.00015 -0.00011 -2.08897 D53 2.10058 0.01014 0.00000 0.00749 0.00748 2.10805 D54 0.00657 -0.00730 0.00000 -0.00798 -0.00788 -0.00131 Item Value Threshold Converged? Maximum Force 0.328139 0.000450 NO RMS Force 0.051365 0.000300 NO Maximum Displacement 0.156910 0.001800 NO RMS Displacement 0.039812 0.001200 NO Predicted change in Energy=-1.197965D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.575279 -0.407000 -0.000026 2 6 0 -4.119721 -0.407014 0.000028 3 6 0 -3.425171 0.786720 0.000047 4 6 0 -4.152514 1.990778 0.000155 5 6 0 -5.542309 1.990790 0.000231 6 6 0 -6.269712 0.786761 0.000207 7 6 0 -6.048004 -1.824052 -0.000265 8 6 0 -3.647028 -1.823941 -0.000111 9 1 0 -2.328549 0.804845 -0.000064 10 1 0 -3.607210 2.944000 0.000191 11 1 0 -6.087633 2.943994 0.000448 12 1 0 -7.366318 0.805040 0.000371 13 1 0 -6.663074 -2.003744 -0.890886 14 1 0 -3.032047 -2.003950 0.890475 15 16 0 -4.847779 -2.699727 -0.000334 16 8 0 -4.850323 -3.629807 1.323292 17 8 0 -4.845694 -3.629368 -1.324268 18 1 0 -3.031924 -2.003675 -0.890692 19 1 0 -6.663128 -2.003966 0.890297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455557 0.000000 3 C 2.459254 1.381087 0.000000 4 C 2.788118 2.398016 1.406692 0.000000 5 C 2.398017 2.788050 2.435582 1.389795 0.000000 6 C 1.381052 2.459179 2.844541 2.435608 1.406699 7 C 1.493822 2.392962 3.700727 4.259789 3.848214 8 C 2.392879 1.493693 2.620071 3.848064 4.259609 9 H 3.465520 2.162615 1.096772 2.175612 3.425598 10 H 3.886193 3.389980 2.164946 1.098175 2.157132 11 H 3.389936 3.886120 3.426737 2.157152 1.098168 12 H 2.162606 3.465468 3.941190 3.425568 2.175549 13 H 2.127561 3.132397 4.366287 4.801361 4.243407 14 H 3.132294 2.127471 2.955546 4.243344 4.801239 15 S 2.405380 2.405535 3.765519 4.741754 4.741659 16 O 3.558541 3.559663 4.825738 5.816236 5.815536 17 O 3.559433 3.558702 4.824265 5.815551 5.815991 18 H 3.132300 2.127442 2.955396 4.243228 4.801201 19 H 2.127532 3.132371 4.366330 4.801408 4.243411 6 7 8 9 10 6 C 0.000000 7 C 2.620209 0.000000 8 C 3.700572 2.400976 0.000000 9 H 3.941205 4.554717 2.940902 0.000000 10 H 3.426747 5.356472 4.768107 2.492179 0.000000 11 H 2.164903 4.768210 5.356281 4.325121 2.480423 12 H 1.096759 2.941101 4.554631 5.037770 4.325049 13 H 2.955621 1.097181 3.149975 5.241168 5.883238 14 H 4.366133 3.149885 1.097155 3.029406 5.060200 15 S 3.765301 1.485715 1.486205 4.316080 5.778466 16 O 4.824033 2.539094 2.541745 5.270366 6.819887 17 O 4.825376 2.541200 2.539638 5.267996 6.818885 18 H 4.366177 3.149899 1.097174 3.029149 5.060050 19 H 2.955536 1.097200 3.149936 5.241254 5.883306 11 12 13 14 15 11 H 0.000000 12 H 2.492020 0.000000 13 H 5.060209 3.029547 0.000000 14 H 5.883102 5.241051 4.044453 0.000000 15 S 5.778306 4.315835 2.138404 2.138815 0.000000 16 O 6.818776 5.267658 3.291311 2.477270 1.617727 17 O 6.819557 5.269932 2.476558 3.291867 1.617726 18 H 5.883103 5.241168 3.631149 1.781167 2.138821 19 H 5.060171 3.029350 1.781183 3.631080 2.138410 16 17 18 19 16 O 0.000000 17 O 2.647564 0.000000 18 H 3.294329 2.473990 0.000000 19 H 2.473278 3.293827 4.044448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675049 -0.727738 0.000688 2 6 0 0.675214 0.727819 -0.000788 3 6 0 1.869035 1.422221 -0.001341 4 6 0 3.073003 0.694731 -0.000594 5 6 0 3.072844 -0.695064 0.000687 6 6 0 1.868724 -1.422318 0.001276 7 6 0 -0.742061 -1.200288 0.001218 8 6 0 -0.741654 1.200687 -0.001280 9 1 0 1.887295 2.518841 -0.002299 10 1 0 4.026292 1.239917 -0.001048 11 1 0 4.025980 -1.240505 0.001117 12 1 0 1.886868 -2.518926 0.002185 13 1 0 -0.921935 -1.814465 0.892417 14 1 0 -0.921480 1.814820 -0.892488 15 16 0 -1.617588 0.000044 0.000010 16 8 0 -2.547510 -0.003677 -1.323724 17 8 0 -2.547387 0.003537 1.323830 18 1 0 -0.921419 1.816682 0.888678 19 1 0 -0.921944 -1.816259 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5801577 0.6941948 0.6275141 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0522288041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000000 -0.000005 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493409779090E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021379140 0.025309829 0.000009127 2 6 -0.021372639 0.025350584 -0.000005363 3 6 0.006027373 -0.006683121 -0.000001756 4 6 -0.000307490 0.005899959 -0.000001438 5 6 0.000305598 0.005895356 0.000015444 6 6 -0.006049286 -0.006661135 -0.000006366 7 6 -0.146955009 0.120323882 -0.000138617 8 6 0.146582862 0.119897431 0.000180699 9 1 -0.003267282 -0.000227728 0.000003595 10 1 -0.001337013 -0.002921120 -0.000000864 11 1 0.001339891 -0.002915313 -0.000005332 12 1 0.003257144 -0.000233290 -0.000003936 13 1 -0.026866805 -0.000213802 -0.015527980 14 1 0.026840495 -0.000231774 0.015512499 15 16 0.000370689 -0.400637350 -0.000066928 16 8 0.000272305 0.059275102 -0.070904685 17 8 -0.000194415 0.059251596 0.070924813 18 1 0.026836582 -0.000244029 -0.015528208 19 1 -0.026862139 -0.000235076 0.015545300 ------------------------------------------------------------------- Cartesian Forces: Max 0.400637350 RMS 0.066996701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214309427 RMS 0.033786787 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.20D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1348D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06397406 RMS(Int)= 0.01246524 Iteration 2 RMS(Cart)= 0.01803922 RMS(Int)= 0.00098974 Iteration 3 RMS(Cart)= 0.00013312 RMS(Int)= 0.00098531 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75060 0.02266 0.03696 0.00000 0.03377 2.78437 R2 2.60981 -0.00057 0.00294 0.00000 0.00274 2.61255 R3 2.82291 0.03242 0.13666 0.00000 0.13565 2.95856 R4 2.60988 -0.00060 0.00286 0.00000 0.00266 2.61254 R5 2.82267 0.03253 0.13678 0.00000 0.13577 2.95845 R6 2.65826 0.00110 0.00673 0.00000 0.00694 2.66520 R7 2.07260 -0.00327 -0.00808 0.00000 -0.00808 2.06452 R8 2.62633 -0.00445 -0.00063 0.00000 -0.00024 2.62609 R9 2.07525 -0.00320 -0.00787 0.00000 -0.00787 2.06738 R10 2.65828 0.00110 0.00673 0.00000 0.00693 2.66521 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00326 -0.00805 0.00000 -0.00805 2.06452 R13 2.07337 0.02770 0.10273 0.00000 0.10273 2.17610 R14 2.80759 0.21431 0.29684 0.00000 0.29905 3.10664 R15 2.07341 0.02772 0.10280 0.00000 0.10280 2.17621 R16 2.07332 0.02767 0.10263 0.00000 0.10263 2.17595 R17 2.80852 0.21374 0.29677 0.00000 0.29898 3.10750 R18 2.07336 0.02769 0.10270 0.00000 0.10270 2.17606 R19 3.05706 -0.09209 -0.19756 0.00000 -0.19756 2.85950 R20 3.05706 -0.09209 -0.19757 0.00000 -0.19757 2.85949 A1 2.09767 -0.00617 -0.00753 0.00000 -0.00672 2.09096 A2 1.89278 0.04040 0.04936 0.00000 0.04579 1.93856 A3 2.29273 -0.03423 -0.04183 0.00000 -0.03907 2.25367 A4 2.09774 -0.00621 -0.00760 0.00000 -0.00679 2.09095 A5 1.89280 0.04045 0.04939 0.00000 0.04581 1.93861 A6 2.29265 -0.03424 -0.04178 0.00000 -0.03902 2.25363 A7 2.07123 0.00676 0.00771 0.00000 0.00700 2.07823 A8 2.11427 -0.00356 -0.00462 0.00000 -0.00427 2.11001 A9 2.09768 -0.00320 -0.00308 0.00000 -0.00273 2.09495 A10 2.11422 -0.00055 -0.00010 0.00000 -0.00021 2.11401 A11 2.07856 -0.00002 -0.00066 0.00000 -0.00060 2.07795 A12 2.09041 0.00058 0.00076 0.00000 0.00081 2.09122 A13 2.11425 -0.00056 -0.00013 0.00000 -0.00024 2.11401 A14 2.09045 0.00058 0.00075 0.00000 0.00081 2.09126 A15 2.07849 -0.00001 -0.00062 0.00000 -0.00057 2.07792 A16 2.07127 0.00674 0.00766 0.00000 0.00695 2.07822 A17 2.11433 -0.00355 -0.00461 0.00000 -0.00426 2.11007 A18 2.09759 -0.00318 -0.00305 0.00000 -0.00269 2.09489 A19 1.91016 0.00142 -0.00984 0.00000 -0.00999 1.90017 A20 1.87912 -0.01444 -0.01806 0.00000 -0.01673 1.86239 A21 1.91010 0.00139 -0.00996 0.00000 -0.01012 1.89998 A22 1.93510 0.01100 0.04004 0.00000 0.03945 1.97455 A23 1.89412 -0.01034 -0.04209 0.00000 -0.04338 1.85074 A24 1.93509 0.01099 0.04002 0.00000 0.03943 1.97452 A25 1.91022 0.00140 -0.00978 0.00000 -0.00993 1.90029 A26 1.87896 -0.01436 -0.01811 0.00000 -0.01677 1.86219 A27 1.91016 0.00138 -0.00990 0.00000 -0.01006 1.90010 A28 1.93510 0.01096 0.03999 0.00000 0.03940 1.97450 A29 1.89416 -0.01032 -0.04206 0.00000 -0.04334 1.85082 A30 1.93509 0.01096 0.03997 0.00000 0.03938 1.97447 A31 1.88112 -0.05205 -0.06258 0.00000 -0.05809 1.82302 A32 1.91511 0.01354 0.01287 0.00000 0.01127 1.92638 A33 1.91748 0.01326 0.01207 0.00000 0.01051 1.92799 A34 1.91765 0.01322 0.01190 0.00000 0.01035 1.92800 A35 1.91528 0.01349 0.01270 0.00000 0.01111 1.92639 A36 1.91689 -0.00208 0.01251 0.00000 0.01272 1.92961 D1 -0.00022 -0.00001 -0.00002 0.00000 -0.00003 -0.00025 D2 3.14149 0.00000 0.00001 0.00000 0.00001 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00004 0.00001 0.00004 0.00000 0.00004 0.00000 D5 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D6 -3.14138 0.00000 0.00001 0.00000 0.00001 -3.14137 D7 -3.14146 0.00000 -0.00003 0.00000 -0.00003 -3.14148 D8 0.00014 0.00000 -0.00003 0.00000 -0.00003 0.00011 D9 -2.10479 -0.00547 -0.03194 0.00000 -0.03183 -2.13662 D10 0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 D11 2.10477 0.00544 0.03178 0.00000 0.03167 2.13643 D12 1.03688 -0.00547 -0.03191 0.00000 -0.03180 1.00508 D13 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D14 -1.03675 0.00544 0.03182 0.00000 0.03170 -1.00505 D15 0.00012 0.00001 0.00002 0.00000 0.00002 0.00014 D16 -3.14143 0.00000 0.00001 0.00000 0.00001 -3.14142 D17 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D18 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D19 -2.10469 -0.00547 -0.03189 0.00000 -0.03178 -2.13647 D20 0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00002 D21 2.10475 0.00544 0.03173 0.00000 0.03161 2.13636 D22 1.03704 -0.00546 -0.03186 0.00000 -0.03175 1.00529 D23 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D24 -1.03671 0.00544 0.03176 0.00000 0.03165 -1.00506 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D29 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D30 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D31 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D36 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D37 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D38 2.08779 -0.00725 -0.01563 0.00000 -0.01530 2.07249 D39 -2.08625 0.00717 0.01528 0.00000 0.01491 -2.07133 D40 2.08905 -0.00081 0.00039 0.00000 0.00015 2.08920 D41 -2.10637 -0.00806 -0.01526 0.00000 -0.01516 -2.12153 D42 0.00279 0.00636 0.01566 0.00000 0.01505 0.01784 D43 -2.08893 0.00085 -0.00020 0.00000 0.00005 -2.08888 D44 -0.00117 -0.00641 -0.01585 0.00000 -0.01526 -0.01643 D45 2.10799 0.00802 0.01506 0.00000 0.01495 2.12294 D46 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D47 -2.08620 0.00715 0.01518 0.00000 0.01481 -2.07139 D48 2.08761 -0.00723 -0.01554 0.00000 -0.01520 2.07242 D49 2.08896 -0.00080 0.00040 0.00000 0.00016 2.08913 D50 0.00280 0.00635 0.01557 0.00000 0.01496 0.01777 D51 -2.10656 -0.00803 -0.01515 0.00000 -0.01504 -2.12161 D52 -2.08897 0.00084 -0.00021 0.00000 0.00004 -2.08894 D53 2.10805 0.00798 0.01496 0.00000 0.01484 2.12289 D54 -0.00131 -0.00640 -0.01576 0.00000 -0.01517 -0.01649 Item Value Threshold Converged? Maximum Force 0.214309 0.000450 NO RMS Force 0.033787 0.000300 NO Maximum Displacement 0.307986 0.001800 NO RMS Displacement 0.078702 0.001200 NO Predicted change in Energy=-9.489135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.584206 -0.384545 -0.000077 2 6 0 -4.110780 -0.384587 0.000083 3 6 0 -3.423630 0.815048 0.000134 4 6 0 -4.152598 2.022413 0.000202 5 6 0 -5.542266 2.022453 0.000202 6 6 0 -6.271302 0.815124 0.000123 7 6 0 -6.147130 -1.845447 -0.000335 8 6 0 -3.547888 -1.845434 -0.000046 9 1 0 -2.331334 0.835838 0.000090 10 1 0 -3.608574 2.971569 0.000267 11 1 0 -6.086272 2.971617 0.000380 12 1 0 -7.363601 0.836036 0.000217 13 1 0 -6.826053 -1.982841 -0.920245 14 1 0 -2.869118 -1.983248 0.919816 15 16 0 -4.847792 -2.852593 -0.000357 16 8 0 -4.849467 -3.714673 1.243238 17 8 0 -4.846308 -3.714261 -1.244237 18 1 0 -2.869010 -1.982840 -0.919963 19 1 0 -6.826089 -1.982946 0.919606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473426 0.000000 3 C 2.471257 1.382498 0.000000 4 C 2.800527 2.407364 1.410363 0.000000 5 C 2.407363 2.800534 2.438533 1.389669 0.000000 6 C 1.382501 2.471267 2.847672 2.438536 1.410367 7 C 1.565604 2.506159 3.807320 4.351839 3.914908 8 C 2.506150 1.565542 2.663382 3.914833 4.351792 9 H 3.474265 2.157746 1.092495 2.173698 3.423177 10 H 3.894435 3.393523 2.164437 1.094010 2.154063 11 H 3.393508 3.894442 3.426435 2.154086 1.094009 12 H 2.157792 3.474300 3.940026 3.423161 2.173671 13 H 2.223385 3.282396 4.500195 4.902718 4.305544 14 H 3.282340 2.223365 2.997292 4.305617 4.902760 15 S 2.575570 2.575701 3.934441 4.924325 4.924262 16 O 3.629796 3.630505 4.908838 5.911423 5.910983 17 O 3.630349 3.629884 4.907862 5.910947 5.911249 18 H 3.282229 2.223261 2.997058 4.305387 4.902588 19 H 2.223280 3.282251 4.500103 4.902628 4.305430 6 7 8 9 10 6 C 0.000000 7 C 2.663467 0.000000 8 C 3.807303 2.599242 0.000000 9 H 3.940023 4.663646 2.944355 0.000000 10 H 3.426423 5.444989 4.817386 2.488512 0.000000 11 H 2.164416 4.817449 5.444941 4.319852 2.477698 12 H 1.092499 2.944513 4.663684 5.032267 4.319806 13 H 2.997238 1.151542 3.407640 5.384651 5.978770 14 H 4.500176 3.407496 1.151464 3.013695 5.093386 15 S 3.934276 1.643965 1.644420 4.465096 5.954538 16 O 4.907750 2.593146 2.594979 5.347295 6.913076 17 O 4.908601 2.594589 2.593534 5.345732 6.912387 18 H 4.500084 3.407442 1.151522 3.013393 5.093127 19 H 2.997071 1.151600 3.407531 5.384596 5.978696 11 12 13 14 15 11 H 0.000000 12 H 2.488428 0.000000 13 H 5.093278 3.013681 0.000000 14 H 5.978807 5.384645 4.363847 0.000000 15 S 5.954431 4.464894 2.348654 2.348964 0.000000 16 O 6.912370 5.345551 3.403937 2.650324 1.513180 17 O 6.912854 5.347020 2.649938 3.404235 1.513179 18 H 5.978667 5.384621 3.957043 1.839780 2.348983 19 H 5.093133 3.013446 1.839850 3.956971 2.348675 16 17 18 19 16 O 0.000000 17 O 2.487477 0.000000 18 H 3.406009 2.648147 0.000000 19 H 2.647763 3.405759 4.363770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730155 -0.736663 0.000375 2 6 0 0.730250 0.736762 -0.000471 3 6 0 1.929948 1.423801 -0.000696 4 6 0 3.137246 0.694722 -0.000278 5 6 0 3.137157 -0.694946 0.000369 6 6 0 1.929761 -1.423870 0.000640 7 6 0 -0.730799 -1.299451 0.000716 8 6 0 -0.730545 1.299790 -0.000782 9 1 0 1.950840 2.516096 -0.001159 10 1 0 4.086452 1.238658 -0.000481 11 1 0 4.086271 -1.239040 0.000559 12 1 0 1.950571 -2.516171 0.001057 13 1 0 -0.868368 -1.977933 0.920926 14 1 0 -0.868184 1.978145 -0.920977 15 16 0 -1.737824 -0.000020 0.000011 16 8 0 -2.599753 -0.002195 -1.243688 17 8 0 -2.599644 0.002122 1.243785 18 1 0 -0.868000 1.979109 0.918802 19 1 0 -0.868249 -1.978826 -0.918924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5481003 0.6642755 0.5922356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4211573971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000001 -0.000010 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661167188809E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025234652 -0.030691827 0.000004296 2 6 -0.025234278 -0.030694787 -0.000015803 3 6 0.000702808 -0.011143677 -0.000000309 4 6 -0.002357583 0.002375664 -0.000001367 5 6 0.002355361 0.002369311 0.000013084 6 6 -0.000704375 -0.011149667 -0.000007820 7 6 -0.050398811 0.078248388 -0.000053319 8 6 0.050167607 0.078047523 0.000079906 9 1 -0.001706731 -0.000044443 0.000003482 10 1 -0.000523714 -0.001696446 -0.000000730 11 1 0.000527079 -0.001694696 -0.000004412 12 1 0.001709494 -0.000050533 -0.000003857 13 1 0.006228542 0.002684572 0.015139699 14 1 -0.006225092 0.002685839 -0.015128775 15 16 0.000196734 -0.149293501 -0.000024538 16 8 0.000119416 0.032364138 -0.027577199 17 8 -0.000093119 0.032354653 0.027587798 18 1 -0.006241280 0.002661377 0.015136526 19 1 0.006243290 0.002668111 -0.015146662 ------------------------------------------------------------------- Cartesian Forces: Max 0.149293501 RMS 0.028933669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056501367 RMS 0.012480757 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01673 0.02064 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04527 Eigenvalues --- 0.05775 0.06784 0.08168 0.08218 0.08698 Eigenvalues --- 0.09864 0.09924 0.09984 0.11704 0.11903 Eigenvalues --- 0.13710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16581 0.22000 0.22573 0.23361 0.24058 Eigenvalues --- 0.24643 0.32349 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35172 0.37116 0.37230 0.37230 Eigenvalues --- 0.37230 0.37293 0.39757 0.42035 0.43299 Eigenvalues --- 0.44266 0.46239 0.47664 0.48842 0.62642 Eigenvalues --- 1.12472 RFO step: Lambda=-3.80554172D-02 EMin= 1.63301834D-02 Quartic linear search produced a step of 0.30908. Iteration 1 RMS(Cart)= 0.04713593 RMS(Int)= 0.00123770 Iteration 2 RMS(Cart)= 0.00195898 RMS(Int)= 0.00036462 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00036461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 -0.02393 0.01044 -0.09726 -0.08767 2.69671 R2 2.61255 -0.00813 0.00085 -0.02075 -0.01993 2.59262 R3 2.95856 -0.03873 0.04193 -0.12607 -0.08445 2.87411 R4 2.61254 -0.00811 0.00082 -0.02072 -0.01992 2.59262 R5 2.95845 -0.03870 0.04196 -0.12600 -0.08434 2.87410 R6 2.66520 -0.00099 0.00214 -0.00042 0.00176 2.66696 R7 2.06452 -0.00171 -0.00250 -0.00477 -0.00727 2.05725 R8 2.62609 -0.00591 -0.00007 -0.00927 -0.00928 2.61681 R9 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R10 2.66521 -0.00099 0.00214 -0.00042 0.00175 2.66696 R11 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R12 2.06452 -0.00171 -0.00249 -0.00478 -0.00727 2.05725 R13 2.17610 -0.01609 0.03175 -0.05299 -0.02123 2.15486 R14 3.10664 0.05650 0.09243 0.05101 0.14404 3.25068 R15 2.17621 -0.01610 0.03177 -0.05302 -0.02125 2.15496 R16 2.17595 -0.01608 0.03172 -0.05295 -0.02123 2.15472 R17 3.10750 0.05622 0.09241 0.05087 0.14388 3.25138 R18 2.17606 -0.01609 0.03174 -0.05299 -0.02125 2.15482 R19 2.85950 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 R20 2.85949 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 A1 2.09096 0.00184 -0.00208 0.01216 0.01030 2.10126 A2 1.93856 0.01734 0.01415 0.03041 0.04376 1.98232 A3 2.25367 -0.01918 -0.01207 -0.04257 -0.05406 2.19961 A4 2.09095 0.00183 -0.00210 0.01215 0.01027 2.10121 A5 1.93861 0.01736 0.01416 0.03038 0.04374 1.98235 A6 2.25363 -0.01918 -0.01206 -0.04253 -0.05400 2.19963 A7 2.07823 0.00184 0.00216 -0.00053 0.00148 2.07971 A8 2.11001 -0.00093 -0.00132 0.00027 -0.00097 2.10903 A9 2.09495 -0.00091 -0.00084 0.00026 -0.00051 2.09444 A10 2.11401 -0.00367 -0.00006 -0.01163 -0.01175 2.10225 A11 2.07795 0.00143 -0.00019 0.00346 0.00330 2.08125 A12 2.09122 0.00224 0.00025 0.00817 0.00845 2.09968 A13 2.11401 -0.00367 -0.00007 -0.01162 -0.01176 2.10225 A14 2.09126 0.00223 0.00025 0.00815 0.00843 2.09969 A15 2.07792 0.00144 -0.00018 0.00348 0.00333 2.08125 A16 2.07822 0.00183 0.00215 -0.00053 0.00147 2.07969 A17 2.11007 -0.00094 -0.00132 0.00023 -0.00101 2.10907 A18 2.09489 -0.00090 -0.00083 0.00029 -0.00046 2.09443 A19 1.90017 0.00133 -0.00309 -0.00137 -0.00458 1.89559 A20 1.86239 -0.00553 -0.00517 -0.00397 -0.00855 1.85384 A21 1.89998 0.00132 -0.00313 -0.00139 -0.00465 1.89532 A22 1.97455 0.00326 0.01219 0.01396 0.02592 2.00047 A23 1.85074 -0.00353 -0.01341 -0.02160 -0.03550 1.81524 A24 1.97452 0.00325 0.01219 0.01383 0.02578 2.00030 A25 1.90029 0.00132 -0.00307 -0.00135 -0.00455 1.89574 A26 1.86219 -0.00548 -0.00518 -0.00396 -0.00855 1.85364 A27 1.90010 0.00131 -0.00311 -0.00138 -0.00462 1.89547 A28 1.97450 0.00324 0.01218 0.01393 0.02587 2.00037 A29 1.85082 -0.00351 -0.01340 -0.02157 -0.03545 1.81536 A30 1.97447 0.00323 0.01217 0.01380 0.02573 2.00020 A31 1.82302 -0.02369 -0.01795 -0.05286 -0.07039 1.75263 A32 1.92638 0.00458 0.00348 -0.00319 -0.00114 1.92524 A33 1.92799 0.00444 0.00325 -0.00389 -0.00202 1.92596 A34 1.92800 0.00443 0.00320 -0.00395 -0.00213 1.92587 A35 1.92639 0.00457 0.00343 -0.00325 -0.00125 1.92514 A36 1.92961 0.00440 0.00393 0.06056 0.06453 1.99414 D1 -0.00025 0.00000 -0.00001 0.00001 0.00000 -0.00024 D2 3.14149 0.00000 0.00000 0.00003 0.00003 3.14153 D3 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D4 0.00000 0.00001 0.00001 0.00005 0.00007 0.00007 D5 0.00022 0.00000 0.00000 -0.00004 -0.00003 0.00019 D6 -3.14137 0.00000 0.00000 -0.00004 -0.00004 -3.14141 D7 -3.14148 0.00000 -0.00001 -0.00006 -0.00007 -3.14155 D8 0.00011 0.00000 -0.00001 -0.00006 -0.00007 0.00003 D9 -2.13662 -0.00139 -0.00984 -0.01368 -0.02346 -2.16008 D10 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00007 D11 2.13643 0.00136 0.00979 0.01342 0.02314 2.15958 D12 1.00508 -0.00139 -0.00983 -0.01366 -0.02343 0.98165 D13 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D14 -1.00505 0.00137 0.00980 0.01344 0.02318 -0.98187 D15 0.00014 0.00000 0.00001 0.00001 0.00002 0.00015 D16 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D17 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14155 D18 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 D19 -2.13647 -0.00139 -0.00982 -0.01365 -0.02342 -2.15989 D20 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 D21 2.13636 0.00137 0.00977 0.01340 0.02311 2.15947 D22 1.00529 -0.00139 -0.00981 -0.01364 -0.02340 0.98190 D23 -3.14140 0.00000 0.00000 -0.00003 -0.00003 -3.14143 D24 -1.00506 0.00137 0.00978 0.01341 0.02313 -0.98193 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14157 D28 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D29 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D30 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D31 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D32 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D33 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D34 3.14150 0.00000 0.00000 0.00004 0.00005 3.14154 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14158 D36 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 D37 0.00003 0.00000 0.00000 0.00001 0.00002 0.00005 D38 2.07249 -0.00588 -0.00473 -0.03608 -0.04051 2.03197 D39 -2.07133 0.00582 0.00461 0.03572 0.04000 -2.03133 D40 2.08920 -0.00010 0.00005 0.00392 0.00391 2.09311 D41 -2.12153 -0.00598 -0.00469 -0.03218 -0.03663 -2.15815 D42 0.01784 0.00572 0.00465 0.03963 0.04389 0.06173 D43 -2.08888 0.00012 0.00002 -0.00378 -0.00369 -2.09257 D44 -0.01643 -0.00576 -0.00472 -0.03988 -0.04422 -0.06065 D45 2.12294 0.00594 0.00462 0.03192 0.03629 2.15923 D46 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 D47 -2.07139 0.00581 0.00458 0.03568 0.03992 -2.03147 D48 2.07242 -0.00587 -0.00470 -0.03604 -0.04044 2.03198 D49 2.08913 -0.00009 0.00005 0.00392 0.00391 2.09304 D50 0.01777 0.00572 0.00462 0.03959 0.04382 0.06159 D51 -2.12161 -0.00596 -0.00465 -0.03213 -0.03654 -2.15815 D52 -2.08894 0.00012 0.00001 -0.00379 -0.00370 -2.09263 D53 2.12289 0.00593 0.00459 0.03188 0.03621 2.15910 D54 -0.01649 -0.00576 -0.00469 -0.03984 -0.04415 -0.06064 Item Value Threshold Converged? Maximum Force 0.056501 0.000450 NO RMS Force 0.012481 0.000300 NO Maximum Displacement 0.157105 0.001800 NO RMS Displacement 0.047105 0.001200 NO Predicted change in Energy=-2.439800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.561008 -0.412672 -0.000143 2 6 0 -4.133973 -0.412723 0.000124 3 6 0 -3.439870 0.770697 0.000232 4 6 0 -4.155069 1.987347 0.000267 5 6 0 -5.539825 1.987383 0.000169 6 6 0 -6.255082 0.770763 -0.000004 7 6 0 -6.169429 -1.806589 -0.000387 8 6 0 -3.525610 -1.806659 0.000014 9 1 0 -2.351256 0.779172 0.000292 10 1 0 -3.605000 2.928525 0.000377 11 1 0 -6.089858 2.928582 0.000272 12 1 0 -7.343699 0.779301 -0.000032 13 1 0 -6.865287 -1.899743 -0.898941 14 1 0 -2.829925 -1.900297 0.898555 15 16 0 -4.847791 -2.907637 -0.000364 16 8 0 -4.848613 -3.684734 1.201704 17 8 0 -4.846981 -3.684347 -1.202682 18 1 0 -2.829965 -1.899872 -0.898666 19 1 0 -6.865173 -1.899810 0.898311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427035 0.000000 3 C 2.428907 1.371955 0.000000 4 C 2.781502 2.400162 1.411293 0.000000 5 C 2.400148 2.781533 2.426960 1.384756 0.000000 6 C 1.371954 2.428939 2.815212 2.426959 1.411296 7 C 1.520914 2.466971 3.754050 4.295531 3.845857 8 C 2.466991 1.520909 2.578782 3.845868 4.295558 9 H 3.423888 2.144457 1.088647 2.171043 3.409802 10 H 3.871636 3.382861 2.164137 1.090134 2.151580 11 H 3.382849 3.871667 3.417442 2.151589 1.090135 12 H 2.144479 3.423925 3.903839 3.409800 2.171042 13 H 2.172639 3.237225 4.435453 4.823207 4.204164 14 H 3.237205 2.172694 2.883266 4.204367 4.823350 15 S 2.594905 2.595021 3.938576 4.943757 4.943696 16 O 3.557855 3.558169 4.824827 5.839260 5.839038 17 O 3.558060 3.557900 4.824353 5.839002 5.839127 18 H 3.236928 2.172527 2.883044 4.204100 4.823069 19 H 2.172474 3.236916 4.435184 4.822980 4.203983 6 7 8 9 10 6 C 0.000000 7 C 2.578775 0.000000 8 C 3.754081 2.643819 0.000000 9 H 3.903836 4.611357 2.840006 0.000000 10 H 3.417436 5.384942 4.735850 2.488291 0.000000 11 H 2.164135 4.735839 5.384968 4.312437 2.484858 12 H 1.088651 2.840024 4.611398 4.992444 4.312429 13 H 2.883061 1.140304 3.459801 5.325569 5.894948 14 H 4.435501 3.459648 1.140229 2.866280 4.972423 15 S 3.938414 1.720185 1.720556 4.452556 5.967019 16 O 4.824284 2.591720 2.592598 5.254203 6.835566 17 O 4.824645 2.592366 2.591951 5.253456 6.835199 18 H 4.435236 3.459426 1.140279 2.866107 4.972160 19 H 2.882905 1.140355 3.459522 5.325302 5.894729 11 12 13 14 15 11 H 0.000000 12 H 2.488278 0.000000 13 H 4.972182 2.866041 0.000000 14 H 5.895096 5.325585 4.417594 0.000000 15 S 5.966925 4.452311 2.427670 2.427873 0.000000 16 O 6.835209 5.253307 3.415535 2.711313 1.431380 17 O 6.835399 5.253963 2.711205 3.415632 1.431380 18 H 5.894826 5.325346 4.035322 1.797221 2.427788 19 H 4.972018 2.865945 1.797252 4.035248 2.427584 16 17 18 19 16 O 0.000000 17 O 2.404387 0.000000 18 H 3.416464 2.710190 0.000000 19 H 2.710077 3.416409 4.417242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714476 -0.713462 0.000008 2 6 0 0.714532 0.713573 -0.000258 3 6 0 1.898003 1.407588 -0.000367 4 6 0 3.114600 0.692297 -0.000402 5 6 0 3.114532 -0.692458 -0.000304 6 6 0 1.897859 -1.407624 -0.000131 7 6 0 -0.679486 -1.321779 0.000253 8 6 0 -0.679359 1.322040 -0.000148 9 1 0 1.906560 2.496201 -0.000426 10 1 0 4.055819 1.242296 -0.000511 11 1 0 4.055691 -1.242562 -0.000407 12 1 0 1.906315 -2.496242 -0.000102 13 1 0 -0.772693 -2.017630 0.898806 14 1 0 -0.772945 2.017732 -0.898689 15 16 0 -1.780436 -0.000058 0.000230 16 8 0 -2.557533 -0.000822 -1.201839 17 8 0 -2.557146 0.000810 1.202548 18 1 0 -0.772520 2.017692 0.898532 19 1 0 -0.772760 -2.017516 -0.898446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5945288 0.6782821 0.6010015 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7007683815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000061 -0.000005 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.934719231132E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110473 -0.027004930 0.000002649 2 6 -0.003099561 -0.027013435 -0.000011673 3 6 0.007803346 0.009474558 0.000005275 4 6 0.004256109 0.001078213 -0.000000758 5 6 -0.004258346 0.001075977 0.000005689 6 6 -0.007800579 0.009476584 -0.000004531 7 6 -0.029715989 0.038233540 -0.000003204 8 6 0.029549635 0.038125470 0.000016486 9 1 0.000492003 0.000732381 0.000002291 10 1 0.000155780 -0.000284671 -0.000000140 11 1 -0.000154583 -0.000284753 -0.000001847 12 1 -0.000488868 0.000731004 -0.000002757 13 1 0.008152323 -0.002054570 0.011410490 14 1 -0.008142137 -0.002045956 -0.011399427 15 16 0.000133510 -0.024106004 -0.000003563 16 8 0.000014635 -0.006005395 0.024484160 17 8 -0.000016862 -0.005997748 -0.024486173 18 1 -0.008140149 -0.002063942 0.011409488 19 1 0.008149262 -0.002066323 -0.011422454 ------------------------------------------------------------------- Cartesian Forces: Max 0.038233540 RMS 0.012667721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023822237 RMS 0.006135384 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-02 DEPred=-2.44D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4853D-01 1.2107D+00 Trust test= 1.12D+00 RLast= 4.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04462 Eigenvalues --- 0.05744 0.06857 0.08021 0.08229 0.08886 Eigenvalues --- 0.09763 0.09912 0.10075 0.11251 0.12171 Eigenvalues --- 0.12844 0.15804 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22911 0.24083 Eigenvalues --- 0.24657 0.30375 0.33654 0.33686 0.33804 Eigenvalues --- 0.33816 0.35215 0.36653 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.39757 0.41935 0.43681 Eigenvalues --- 0.44794 0.46217 0.47668 0.50597 0.63073 Eigenvalues --- 1.11975 RFO step: Lambda=-1.03505023D-02 EMin= 1.62554242D-02 Quartic linear search produced a step of 0.10451. Iteration 1 RMS(Cart)= 0.01460546 RMS(Int)= 0.00033358 Iteration 2 RMS(Cart)= 0.00029282 RMS(Int)= 0.00014471 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69671 0.00361 -0.00916 -0.00179 -0.01107 2.68564 R2 2.59262 0.01336 -0.00208 0.02825 0.02617 2.61879 R3 2.87411 -0.01505 -0.00883 -0.04227 -0.05114 2.82297 R4 2.59262 0.01336 -0.00208 0.02826 0.02618 2.61880 R5 2.87410 -0.01505 -0.00881 -0.04230 -0.05116 2.82295 R6 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R7 2.05725 0.00050 -0.00076 0.00065 -0.00011 2.05714 R8 2.61681 0.00505 -0.00097 0.01118 0.01020 2.62701 R9 2.06006 -0.00017 -0.00077 -0.00143 -0.00220 2.05786 R10 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R11 2.06006 -0.00017 -0.00077 -0.00144 -0.00220 2.05786 R12 2.05725 0.00049 -0.00076 0.00064 -0.00012 2.05713 R13 2.15486 -0.01380 -0.00222 -0.03374 -0.03596 2.11891 R14 3.25068 0.02262 0.01505 0.04849 0.06363 3.31431 R15 2.15496 -0.01380 -0.00222 -0.03375 -0.03597 2.11899 R16 2.15472 -0.01378 -0.00222 -0.03370 -0.03592 2.11880 R17 3.25138 0.02245 0.01504 0.04838 0.06350 3.31488 R18 2.15482 -0.01379 -0.00222 -0.03371 -0.03593 2.11888 R19 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 R20 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 A1 2.10126 -0.00144 0.00108 -0.00104 0.00006 2.10131 A2 1.98232 0.00549 0.00457 0.01269 0.01723 1.99954 A3 2.19961 -0.00405 -0.00565 -0.01166 -0.01728 2.18233 A4 2.10121 -0.00144 0.00107 -0.00103 0.00007 2.10128 A5 1.98235 0.00550 0.00457 0.01267 0.01720 1.99955 A6 2.19963 -0.00406 -0.00564 -0.01165 -0.01727 2.18236 A7 2.07971 0.00044 0.00015 -0.00069 -0.00054 2.07917 A8 2.10903 0.00053 -0.00010 0.00509 0.00500 2.11403 A9 2.09444 -0.00097 -0.00005 -0.00441 -0.00446 2.08999 A10 2.10225 0.00100 -0.00123 0.00171 0.00047 2.10273 A11 2.08125 -0.00079 0.00035 -0.00284 -0.00248 2.07877 A12 2.09968 -0.00022 0.00088 0.00112 0.00201 2.10169 A13 2.10225 0.00100 -0.00123 0.00172 0.00048 2.10272 A14 2.09969 -0.00022 0.00088 0.00111 0.00200 2.10169 A15 2.08125 -0.00079 0.00035 -0.00283 -0.00247 2.07877 A16 2.07969 0.00044 0.00015 -0.00068 -0.00053 2.07916 A17 2.10907 0.00053 -0.00011 0.00508 0.00498 2.11404 A18 2.09443 -0.00097 -0.00005 -0.00440 -0.00445 2.08999 A19 1.89559 0.00270 -0.00048 0.01857 0.01803 1.91362 A20 1.85384 -0.00212 -0.00089 -0.00232 -0.00300 1.85084 A21 1.89532 0.00269 -0.00049 0.01859 0.01803 1.91335 A22 2.00047 -0.00118 0.00271 -0.01238 -0.00978 1.99069 A23 1.81524 -0.00038 -0.00371 -0.00643 -0.01045 1.80479 A24 2.00030 -0.00118 0.00269 -0.01240 -0.00981 1.99049 A25 1.89574 0.00268 -0.00048 0.01854 0.01800 1.91374 A26 1.85364 -0.00208 -0.00089 -0.00227 -0.00295 1.85069 A27 1.89547 0.00268 -0.00048 0.01856 0.01800 1.91348 A28 2.00037 -0.00118 0.00270 -0.01238 -0.00979 1.99058 A29 1.81536 -0.00038 -0.00371 -0.00644 -0.01046 1.80491 A30 2.00020 -0.00118 0.00269 -0.01240 -0.00981 1.99039 A31 1.75263 -0.00678 -0.00736 -0.02078 -0.02848 1.72415 A32 1.92524 0.00009 -0.00012 -0.00999 -0.01070 1.91454 A33 1.92596 0.00005 -0.00021 -0.01040 -0.01118 1.91479 A34 1.92587 0.00005 -0.00022 -0.01039 -0.01118 1.91469 A35 1.92514 0.00010 -0.00013 -0.00999 -0.01070 1.91444 A36 1.99414 0.00501 0.00674 0.05169 0.05866 2.05280 D1 -0.00024 0.00000 0.00000 0.00012 0.00012 -0.00013 D2 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14157 D3 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D4 0.00007 0.00000 0.00001 0.00008 0.00009 0.00016 D5 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00009 D6 -3.14141 0.00000 0.00000 -0.00008 -0.00008 -3.14149 D7 -3.14155 0.00000 -0.00001 -0.00008 -0.00009 3.14154 D8 0.00003 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 D9 -2.16008 0.00113 -0.00245 0.00553 0.00313 -2.15695 D10 -0.00007 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D11 2.15958 -0.00114 0.00242 -0.00567 -0.00331 2.15627 D12 0.98165 0.00113 -0.00245 0.00552 0.00313 0.98478 D13 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D14 -0.98187 -0.00114 0.00242 -0.00568 -0.00331 -0.98518 D15 0.00015 0.00000 0.00000 -0.00007 -0.00006 0.00009 D16 -3.14144 0.00000 0.00000 -0.00007 -0.00007 -3.14151 D17 3.14155 0.00000 0.00000 -0.00003 -0.00004 3.14151 D18 -0.00005 0.00000 0.00000 -0.00003 -0.00004 -0.00009 D19 -2.15989 0.00113 -0.00245 0.00552 0.00313 -2.15676 D20 -0.00003 0.00000 -0.00001 -0.00006 -0.00006 -0.00009 D21 2.15947 -0.00113 0.00242 -0.00565 -0.00329 2.15618 D22 0.98190 0.00113 -0.00245 0.00549 0.00310 0.98500 D23 -3.14143 0.00000 0.00000 -0.00009 -0.00009 -3.14152 D24 -0.98193 -0.00113 0.00242 -0.00568 -0.00332 -0.98525 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 D30 3.14151 0.00000 0.00001 0.00005 0.00005 3.14157 D31 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D32 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00004 D33 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D34 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D35 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D36 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D37 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D38 2.03197 -0.00333 -0.00423 -0.02615 -0.03021 2.00176 D39 -2.03133 0.00330 0.00418 0.02590 0.02990 -2.00143 D40 2.09311 0.00120 0.00041 0.01425 0.01462 2.10773 D41 -2.15815 -0.00213 -0.00383 -0.01192 -0.01561 -2.17377 D42 0.06173 0.00450 0.00459 0.04013 0.04450 0.10623 D43 -2.09257 -0.00119 -0.00039 -0.01422 -0.01456 -2.10714 D44 -0.06065 -0.00452 -0.00462 -0.04039 -0.04480 -0.10545 D45 2.15923 0.00211 0.00379 0.01166 0.01532 2.17455 D46 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D47 -2.03147 0.00330 0.00417 0.02591 0.02990 -2.00157 D48 2.03198 -0.00333 -0.00423 -0.02615 -0.03021 2.00177 D49 2.09304 0.00120 0.00041 0.01425 0.01462 2.10766 D50 0.06159 0.00450 0.00458 0.04014 0.04450 0.10608 D51 -2.15815 -0.00213 -0.00382 -0.01192 -0.01561 -2.17376 D52 -2.09263 -0.00119 -0.00039 -0.01422 -0.01456 -2.10719 D53 2.15910 0.00211 0.00378 0.01167 0.01532 2.17441 D54 -0.06064 -0.00453 -0.00461 -0.04039 -0.04479 -0.10543 Item Value Threshold Converged? Maximum Force 0.023822 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.064744 0.001800 NO RMS Displacement 0.014604 0.001200 NO Predicted change in Energy=-5.681742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.558086 -0.430147 -0.000175 2 6 0 -4.136907 -0.430197 0.000129 3 6 0 -3.435717 0.765125 0.000331 4 6 0 -4.152366 1.982925 0.000342 5 6 0 -5.542521 1.982962 0.000130 6 6 0 -6.259231 0.765197 -0.000119 7 6 0 -6.179176 -1.788761 -0.000366 8 6 0 -3.515908 -1.788841 -0.000008 9 1 0 -2.347216 0.778967 0.000484 10 1 0 -3.600993 2.921991 0.000505 11 1 0 -6.093845 2.922056 0.000162 12 1 0 -7.347731 0.779091 -0.000256 13 1 0 -6.866965 -1.888645 -0.880271 14 1 0 -2.828280 -1.889177 0.879901 15 16 0 -4.847775 -2.930419 -0.000364 16 8 0 -4.848149 -3.679183 1.235966 17 8 0 -4.847381 -3.678802 -1.236923 18 1 0 -2.828407 -1.888764 -0.880116 19 1 0 -6.866761 -1.888694 0.879746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421179 0.000000 3 C 2.435801 1.385808 0.000000 4 C 2.792663 2.413172 1.413019 0.000000 5 C 2.413159 2.792685 2.433465 1.390155 0.000000 6 C 1.385803 2.435822 2.823515 2.433464 1.413020 7 C 1.493849 2.452867 3.748187 4.281772 3.825078 8 C 2.452863 1.493838 2.555225 3.825088 4.281782 9 H 3.430983 2.159878 1.088589 2.169811 3.414613 10 H 3.881628 3.394756 2.163189 1.088970 2.156689 11 H 3.394746 3.881650 3.423156 2.156689 1.088970 12 H 2.159881 3.431002 3.912039 3.414613 2.169813 13 H 2.148244 3.217980 4.426220 4.809738 4.185522 14 H 3.217941 2.148284 2.861458 4.185690 4.809840 15 S 2.599212 2.599316 3.956129 4.962313 4.962256 16 O 3.547997 3.548107 4.824275 5.836981 5.836893 17 O 3.548015 3.548028 4.824115 5.836867 5.836873 18 H 3.217609 2.148120 2.861318 4.185457 4.809523 19 H 2.148081 3.217615 4.425855 4.809442 4.185338 6 7 8 9 10 6 C 0.000000 7 C 2.555212 0.000000 8 C 3.748190 2.663268 0.000000 9 H 3.912040 4.612716 2.821256 0.000000 10 H 3.423156 5.370122 4.711600 2.482843 0.000000 11 H 2.163191 4.711590 5.370131 4.316255 2.492852 12 H 1.088589 2.821238 4.612715 5.000516 4.316257 13 H 2.861273 1.121278 3.466180 5.321656 5.880864 14 H 4.426236 3.466044 1.121222 2.850226 4.951541 15 S 3.955981 1.753856 1.754158 4.473516 5.983742 16 O 4.824061 2.621801 2.622191 5.258915 6.830611 17 O 4.824119 2.622023 2.621971 5.258680 6.830459 18 H 4.425885 3.465778 1.121264 2.850227 4.951338 19 H 2.861187 1.121319 3.465855 5.321261 5.880561 11 12 13 14 15 11 H 0.000000 12 H 2.482848 0.000000 13 H 4.951336 2.849978 0.000000 14 H 5.880971 5.321633 4.405586 0.000000 15 S 5.983658 4.473281 2.436526 2.436681 0.000000 16 O 6.830470 5.258551 3.429300 2.722274 1.445391 17 O 6.830474 5.258698 2.722238 3.429354 1.445391 18 H 5.880643 5.321269 4.038558 1.760017 2.436567 19 H 4.951201 2.850055 1.760017 4.038482 2.436409 16 17 18 19 16 O 0.000000 17 O 2.472889 0.000000 18 H 3.429688 2.721728 0.000000 19 H 2.721679 3.429675 4.405159 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701101 -0.710540 0.000041 2 6 0 0.701150 0.710638 -0.000262 3 6 0 1.896522 1.411744 -0.000465 4 6 0 3.114271 0.695010 -0.000475 5 6 0 3.114210 -0.695146 -0.000263 6 6 0 1.896395 -1.411770 -0.000014 7 6 0 -0.657557 -1.331535 0.000233 8 6 0 -0.657450 1.331732 -0.000125 9 1 0 1.910440 2.500245 -0.000617 10 1 0 4.053376 1.246317 -0.000638 11 1 0 4.053266 -1.246535 -0.000296 12 1 0 1.910213 -2.500271 0.000123 13 1 0 -0.757489 -2.019318 0.880137 14 1 0 -0.757738 2.019368 -0.880034 15 16 0 -1.799122 -0.000054 0.000230 16 8 0 -2.547885 -0.000376 -1.236099 17 8 0 -2.547504 0.000392 1.236790 18 1 0 -0.757325 2.019241 0.879983 19 1 0 -0.757539 -2.019114 -0.879879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5485321 0.6767823 0.6009374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2349780691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100283312534 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324632 -0.002823886 0.000003194 2 6 -0.000315435 -0.002826492 -0.000005318 3 6 -0.001440636 0.007138143 0.000003747 4 6 0.003282632 -0.004563034 -0.000001205 5 6 -0.003283638 -0.004562876 0.000000105 6 6 0.001442006 0.007142405 -0.000000772 7 6 -0.015661283 0.012199771 0.000016224 8 6 0.015541875 0.012124358 -0.000011972 9 1 -0.000409101 -0.000264603 0.000001056 10 1 -0.000134026 0.000090451 0.000000541 11 1 0.000133925 0.000090153 -0.000000354 12 1 0.000409415 -0.000264165 -0.000001735 13 1 0.003272476 -0.002627317 0.003570597 14 1 -0.003264261 -0.002622449 -0.003563288 15 16 0.000100265 -0.012149630 -0.000001830 16 8 0.000004549 -0.000407800 0.004090172 17 8 -0.000011155 -0.000406550 -0.004090142 18 1 -0.003256520 -0.002631858 0.003573303 19 1 0.003264278 -0.002634618 -0.003582323 ------------------------------------------------------------------- Cartesian Forces: Max 0.015661283 RMS 0.004722866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008897069 RMS 0.001970032 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.81D-03 DEPred=-5.68D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2165D-01 Trust test= 1.20D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01686 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04434 Eigenvalues --- 0.05700 0.06848 0.07991 0.08178 0.08563 Eigenvalues --- 0.09033 0.09706 0.09922 0.11979 0.12365 Eigenvalues --- 0.12455 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.22000 0.22000 0.22634 0.24091 Eigenvalues --- 0.24661 0.28841 0.33654 0.33672 0.33804 Eigenvalues --- 0.33848 0.35251 0.36223 0.37230 0.37230 Eigenvalues --- 0.37230 0.38025 0.39757 0.41947 0.43102 Eigenvalues --- 0.45339 0.47491 0.47670 0.51299 0.59420 Eigenvalues --- 1.11811 RFO step: Lambda=-1.33589544D-03 EMin= 1.62213819D-02 Quartic linear search produced a step of 0.35072. Iteration 1 RMS(Cart)= 0.00912689 RMS(Int)= 0.00026204 Iteration 2 RMS(Cart)= 0.00019918 RMS(Int)= 0.00019351 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00320 -0.00388 0.00430 0.00039 2.68603 R2 2.61879 0.00234 0.00918 -0.00037 0.00880 2.62759 R3 2.82297 0.00086 -0.01794 0.00869 -0.00926 2.81371 R4 2.61880 0.00234 0.00918 -0.00038 0.00879 2.62759 R5 2.82295 0.00086 -0.01794 0.00866 -0.00929 2.81365 R6 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R7 2.05714 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R8 2.62701 0.00077 0.00358 -0.00126 0.00232 2.62933 R9 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R10 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R11 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R12 2.05713 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R13 2.11891 -0.00458 -0.01261 -0.00849 -0.02110 2.09781 R14 3.31431 0.00890 0.02232 0.01840 0.04074 3.35504 R15 2.11899 -0.00458 -0.01262 -0.00849 -0.02111 2.09788 R16 2.11880 -0.00456 -0.01260 -0.00845 -0.02105 2.09775 R17 3.31488 0.00878 0.02227 0.01830 0.04059 3.35547 R18 2.11888 -0.00457 -0.01260 -0.00846 -0.02106 2.09782 R19 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 R20 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 A1 2.10131 -0.00135 0.00002 -0.00355 -0.00352 2.09779 A2 1.99954 0.00176 0.00604 0.00522 0.01121 2.01076 A3 2.18233 -0.00041 -0.00606 -0.00167 -0.00769 2.17464 A4 2.10128 -0.00135 0.00002 -0.00354 -0.00351 2.09777 A5 1.99955 0.00177 0.00603 0.00522 0.01121 2.01076 A6 2.18236 -0.00041 -0.00606 -0.00168 -0.00770 2.17466 A7 2.07917 0.00052 -0.00019 0.00240 0.00221 2.08138 A8 2.11403 -0.00053 0.00175 -0.00448 -0.00272 2.11131 A9 2.08999 0.00001 -0.00156 0.00208 0.00052 2.09050 A10 2.10273 0.00083 0.00017 0.00114 0.00131 2.10403 A11 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A12 2.10169 -0.00058 0.00071 -0.00222 -0.00151 2.10017 A13 2.10272 0.00083 0.00017 0.00114 0.00131 2.10403 A14 2.10169 -0.00058 0.00070 -0.00222 -0.00152 2.10017 A15 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A16 2.07916 0.00052 -0.00019 0.00241 0.00221 2.08137 A17 2.11404 -0.00052 0.00175 -0.00448 -0.00273 2.11131 A18 2.08999 0.00001 -0.00156 0.00207 0.00052 2.09050 A19 1.91362 0.00240 0.00632 0.02218 0.02830 1.94192 A20 1.85084 -0.00167 -0.00105 -0.00766 -0.00853 1.84230 A21 1.91335 0.00240 0.00632 0.02224 0.02836 1.94171 A22 1.99069 -0.00148 -0.00343 -0.02010 -0.02360 1.96709 A23 1.80479 0.00022 -0.00367 0.00700 0.00221 1.80700 A24 1.99049 -0.00148 -0.00344 -0.02003 -0.02355 1.96694 A25 1.91374 0.00239 0.00631 0.02215 0.02826 1.94200 A26 1.85069 -0.00164 -0.00103 -0.00762 -0.00848 1.84222 A27 1.91348 0.00239 0.00631 0.02221 0.02832 1.94180 A28 1.99058 -0.00148 -0.00343 -0.02008 -0.02359 1.96700 A29 1.80491 0.00022 -0.00367 0.00697 0.00219 1.80710 A30 1.99039 -0.00148 -0.00344 -0.02001 -0.02353 1.96686 A31 1.72415 -0.00022 -0.00999 0.00484 -0.00541 1.71874 A32 1.91454 -0.00034 -0.00375 -0.00298 -0.00692 1.90762 A33 1.91479 -0.00035 -0.00392 -0.00304 -0.00715 1.90763 A34 1.91469 -0.00035 -0.00392 -0.00301 -0.00712 1.90757 A35 1.91444 -0.00034 -0.00375 -0.00295 -0.00689 1.90756 A36 2.05280 0.00133 0.02057 0.00671 0.02739 2.08019 D1 -0.00013 0.00000 0.00004 0.00014 0.00018 0.00006 D2 -3.14157 0.00000 0.00003 0.00008 0.00011 -3.14146 D3 -3.14159 0.00000 0.00004 0.00009 0.00013 -3.14146 D4 0.00016 0.00000 0.00003 0.00003 0.00006 0.00022 D5 0.00009 0.00000 -0.00004 -0.00009 -0.00013 -0.00003 D6 -3.14149 0.00000 -0.00003 -0.00009 -0.00012 3.14158 D7 3.14154 0.00000 -0.00003 -0.00004 -0.00007 3.14147 D8 -0.00004 0.00000 -0.00003 -0.00003 -0.00006 -0.00010 D9 -2.15695 0.00142 0.00110 0.01615 0.01758 -2.13937 D10 -0.00014 0.00000 -0.00002 -0.00002 -0.00004 -0.00018 D11 2.15627 -0.00142 -0.00116 -0.01607 -0.01756 2.13871 D12 0.98478 0.00142 0.00110 0.01610 0.01753 1.00231 D13 3.14159 0.00000 -0.00003 -0.00007 -0.00009 3.14150 D14 -0.98518 -0.00142 -0.00116 -0.01612 -0.01761 -1.00280 D15 0.00009 0.00000 -0.00002 -0.00010 -0.00012 -0.00003 D16 -3.14151 0.00000 -0.00002 -0.00008 -0.00011 3.14157 D17 3.14151 0.00000 -0.00001 -0.00003 -0.00004 3.14147 D18 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 D19 -2.15676 0.00142 0.00110 0.01612 0.01755 -2.13921 D20 -0.00009 0.00000 -0.00002 -0.00002 -0.00004 -0.00014 D21 2.15618 -0.00142 -0.00116 -0.01605 -0.01753 2.13865 D22 0.98500 0.00142 0.00109 0.01605 0.01747 1.00247 D23 -3.14152 0.00000 -0.00003 -0.00009 -0.00012 3.14154 D24 -0.98525 -0.00142 -0.00116 -0.01611 -0.01761 -1.00286 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D27 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D28 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D29 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D30 3.14157 0.00000 0.00002 0.00002 0.00004 -3.14158 D31 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D32 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D33 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D34 3.14156 0.00000 0.00001 0.00000 0.00000 3.14157 D35 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D36 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D37 0.00007 0.00000 0.00001 0.00001 0.00001 0.00008 D38 2.00176 -0.00060 -0.01060 -0.00209 -0.01262 1.98914 D39 -2.00143 0.00060 0.01049 0.00205 0.01247 -1.98896 D40 2.10773 0.00096 0.00513 0.01035 0.01535 2.12308 D41 -2.17377 0.00036 -0.00548 0.00826 0.00271 -2.17105 D42 0.10623 0.00156 0.01561 0.01240 0.02781 0.13403 D43 -2.10714 -0.00096 -0.00511 -0.01046 -0.01544 -2.12257 D44 -0.10545 -0.00157 -0.01571 -0.01256 -0.02807 -0.13352 D45 2.17455 -0.00037 0.00537 -0.00842 -0.00298 2.17157 D46 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D47 -2.00157 0.00060 0.01049 0.00208 0.01250 -1.98907 D48 2.00177 -0.00061 -0.01059 -0.00212 -0.01265 1.98913 D49 2.10766 0.00096 0.00513 0.01035 0.01535 2.12301 D50 0.10608 0.00156 0.01561 0.01243 0.02783 0.13392 D51 -2.17376 0.00035 -0.00547 0.00823 0.00269 -2.17107 D52 -2.10719 -0.00097 -0.00511 -0.01046 -0.01544 -2.12263 D53 2.17441 -0.00036 0.00537 -0.00839 -0.00295 2.17146 D54 -0.10543 -0.00157 -0.01571 -0.01259 -0.02810 -0.13353 Item Value Threshold Converged? Maximum Force 0.008897 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.029548 0.001800 NO RMS Displacement 0.009076 0.001200 NO Predicted change in Energy=-1.143100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.558201 -0.430168 -0.000171 2 6 0 -4.136814 -0.430222 0.000103 3 6 0 -3.437478 0.771574 0.000409 4 6 0 -4.151745 1.981726 0.000401 5 6 0 -5.543128 1.981773 0.000083 6 6 0 -6.257471 0.771666 -0.000202 7 6 0 -6.192405 -1.777299 -0.000303 8 6 0 -3.502726 -1.777373 -0.000075 9 1 0 -2.350290 0.786250 0.000639 10 1 0 -3.602075 2.921131 0.000628 11 1 0 -6.092733 2.921215 0.000064 12 1 0 -7.344656 0.786411 -0.000425 13 1 0 -6.867689 -1.904281 -0.872209 14 1 0 -2.827576 -1.904747 0.871838 15 16 0 -4.847745 -2.936600 -0.000360 16 8 0 -4.847868 -3.668026 1.245554 17 8 0 -4.847630 -3.667659 -1.246490 18 1 0 -2.827709 -1.904360 -0.872191 19 1 0 -6.867479 -1.904330 0.871803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421387 0.000000 3 C 2.437550 1.390462 0.000000 4 C 2.792016 2.411994 1.405221 0.000000 5 C 2.411987 2.792030 2.428650 1.391383 0.000000 6 C 1.390462 2.437565 2.819994 2.428648 1.405220 7 C 1.488952 2.457656 3.753182 4.277214 3.814732 8 C 2.457628 1.488920 2.549782 3.814715 4.277197 9 H 3.430796 2.161358 1.087287 2.162036 3.409323 10 H 3.880417 3.393746 2.155850 1.088402 2.156405 11 H 3.393743 3.880431 3.416333 2.156403 1.088401 12 H 2.161362 3.430809 3.907207 3.409320 2.162035 13 H 2.155973 3.223579 4.437118 4.820670 4.197234 14 H 3.223522 2.155980 2.879941 4.197320 4.820706 15 S 2.605178 2.605256 3.967292 4.967328 4.967288 16 O 3.541205 3.541203 4.821787 5.827065 5.827075 17 O 3.541126 3.541223 4.821834 5.827053 5.826984 18 H 3.223235 2.155861 2.879908 4.197160 4.820413 19 H 2.155853 3.223257 4.436744 4.820372 4.197093 6 7 8 9 10 6 C 0.000000 7 C 2.549795 0.000000 8 C 3.753161 2.689679 0.000000 9 H 3.907208 4.618834 2.810742 0.000000 10 H 3.416333 5.365170 4.699554 2.474809 0.000000 11 H 2.155852 4.699570 5.365152 4.308590 2.490658 12 H 1.087285 2.810746 4.618811 4.994366 4.308590 13 H 2.879836 1.110114 3.478462 5.329889 5.891578 14 H 4.437096 3.478354 1.110083 2.868493 4.964671 15 S 3.967186 1.775413 1.775636 4.482956 5.988715 16 O 4.821800 2.633399 2.633546 5.256261 6.820471 17 O 4.821670 2.633414 2.633534 5.256363 6.820475 18 H 4.436750 3.478148 1.110117 2.868648 4.964556 19 H 2.879836 1.110149 3.478197 5.329460 5.891255 11 12 13 14 15 11 H 0.000000 12 H 2.474813 0.000000 13 H 4.964557 2.868332 0.000000 14 H 5.891616 5.329839 4.400479 0.000000 15 S 5.988655 4.482787 2.430222 2.430336 0.000000 16 O 6.820486 5.256275 3.416928 2.707470 1.444745 17 O 6.820369 5.256098 2.707440 3.416986 1.444744 18 H 5.891297 5.329450 4.039980 1.744030 2.430258 19 H 4.964478 2.868548 1.744012 4.039903 2.430139 16 17 18 19 16 O 0.000000 17 O 2.492044 0.000000 18 H 3.417076 2.707287 0.000000 19 H 2.707239 3.417058 4.400143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698464 -0.710657 -0.000001 2 6 0 0.698504 0.710730 -0.000024 3 6 0 1.900346 1.409986 -0.000058 4 6 0 3.110451 0.695639 -0.000028 5 6 0 3.110405 -0.695744 0.000043 6 6 0 1.900251 -1.410008 0.000053 7 6 0 -0.648709 -1.344772 -0.000148 8 6 0 -0.648605 1.344907 0.000102 9 1 0 1.915095 2.497172 -0.000093 10 1 0 4.049893 1.245246 -0.000042 11 1 0 4.049811 -1.245412 0.000080 12 1 0 1.914924 -2.497194 0.000085 13 1 0 -0.775844 -2.020203 0.871623 14 1 0 -0.775827 2.020220 -0.871707 15 16 0 -1.807922 -0.000035 0.000006 16 8 0 -2.539194 0.000112 -1.245998 17 8 0 -2.539134 -0.000092 1.246046 18 1 0 -0.775654 2.019778 0.872322 19 1 0 -0.775678 -2.019683 -0.872389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302568 0.6769233 0.6010314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1341726955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000062 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545252125 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108714 0.000095136 -0.000000733 2 6 -0.001112360 0.000100068 0.000000897 3 6 -0.000749052 0.001704738 -0.000000852 4 6 0.002595588 -0.000714121 -0.000000344 5 6 -0.002594949 -0.000713350 -0.000000314 6 6 0.000750785 0.001702403 0.000001642 7 6 -0.003277880 0.000951472 0.000018623 8 6 0.003205643 0.000887852 -0.000018517 9 1 0.000474832 -0.000668949 0.000000200 10 1 -0.000064295 0.000793616 0.000000673 11 1 0.000063973 0.000793469 -0.000000205 12 1 -0.000475184 -0.000668810 -0.000000513 13 1 0.000275538 -0.000640329 -0.000444527 14 1 -0.000270519 -0.000639229 0.000447711 15 16 0.000067635 0.001252044 0.000000205 16 8 -0.000002263 -0.001474848 0.001225112 17 8 -0.000000990 -0.001474556 -0.001225494 18 1 -0.000266094 -0.000642722 -0.000437671 19 1 0.000270877 -0.000643883 0.000434108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277880 RMS 0.001033433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195121 RMS 0.000560493 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-03 DEPred=-1.14D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2485D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04416 Eigenvalues --- 0.05675 0.06838 0.07411 0.08070 0.08244 Eigenvalues --- 0.09089 0.09635 0.09918 0.12302 0.12356 Eigenvalues --- 0.12410 0.15365 0.16000 0.16000 0.16001 Eigenvalues --- 0.16089 0.21777 0.22000 0.22753 0.24101 Eigenvalues --- 0.24663 0.29274 0.33654 0.33662 0.33804 Eigenvalues --- 0.33842 0.35296 0.36954 0.37230 0.37230 Eigenvalues --- 0.37230 0.37913 0.39757 0.41943 0.43282 Eigenvalues --- 0.45285 0.47664 0.47890 0.51334 0.56539 Eigenvalues --- 1.11848 RFO step: Lambda=-1.11987168D-04 EMin= 1.61941934D-02 Quartic linear search produced a step of 0.11974. Iteration 1 RMS(Cart)= 0.00303748 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00003143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00034 0.00005 -0.00101 -0.00096 2.68507 R2 2.62759 0.00099 0.00105 0.00149 0.00255 2.63014 R3 2.81371 0.00168 -0.00111 0.00331 0.00221 2.81592 R4 2.62759 0.00100 0.00105 0.00150 0.00255 2.63015 R5 2.81365 0.00169 -0.00111 0.00334 0.00223 2.81588 R6 2.65548 -0.00010 -0.00176 0.00105 -0.00072 2.65477 R7 2.05467 0.00047 -0.00029 0.00162 0.00132 2.05600 R8 2.62933 0.00220 0.00028 0.00502 0.00530 2.63463 R9 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R10 2.65548 -0.00010 -0.00176 0.00105 -0.00071 2.65477 R11 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R12 2.05467 0.00047 -0.00030 0.00162 0.00132 2.05600 R13 2.09781 0.00025 -0.00253 0.00141 -0.00112 2.09669 R14 3.35504 0.00159 0.00488 0.00128 0.00616 3.36120 R15 2.09788 0.00025 -0.00253 0.00140 -0.00113 2.09674 R16 2.09775 0.00026 -0.00252 0.00142 -0.00110 2.09666 R17 3.35547 0.00151 0.00486 0.00122 0.00607 3.36154 R18 2.09782 0.00026 -0.00252 0.00141 -0.00111 2.09670 R19 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 R20 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 A1 2.09779 -0.00013 -0.00042 -0.00036 -0.00078 2.09701 A2 2.01076 0.00028 0.00134 0.00120 0.00254 2.01330 A3 2.17464 -0.00015 -0.00092 -0.00084 -0.00176 2.17288 A4 2.09777 -0.00014 -0.00042 -0.00036 -0.00078 2.09699 A5 2.01076 0.00029 0.00134 0.00120 0.00254 2.01330 A6 2.17466 -0.00015 -0.00092 -0.00084 -0.00176 2.17290 A7 2.08138 0.00043 0.00026 0.00193 0.00220 2.08357 A8 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10541 A9 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A10 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A11 2.07898 0.00062 0.00002 0.00389 0.00391 2.08289 A12 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A13 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A14 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A15 2.07898 0.00062 0.00003 0.00388 0.00391 2.08289 A16 2.08137 0.00043 0.00026 0.00193 0.00220 2.08357 A17 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10542 A18 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A19 1.94192 0.00051 0.00339 0.00284 0.00618 1.94810 A20 1.84230 -0.00049 -0.00102 -0.00259 -0.00359 1.83871 A21 1.94171 0.00052 0.00340 0.00288 0.00623 1.94794 A22 1.96709 -0.00038 -0.00283 -0.00357 -0.00640 1.96069 A23 1.80700 0.00025 0.00027 0.00418 0.00426 1.81126 A24 1.96694 -0.00038 -0.00282 -0.00352 -0.00634 1.96060 A25 1.94200 0.00051 0.00338 0.00283 0.00616 1.94816 A26 1.84222 -0.00047 -0.00102 -0.00258 -0.00358 1.83864 A27 1.94180 0.00051 0.00339 0.00287 0.00621 1.94801 A28 1.96700 -0.00038 -0.00282 -0.00355 -0.00638 1.96062 A29 1.80710 0.00025 0.00026 0.00416 0.00424 1.81134 A30 1.96686 -0.00038 -0.00282 -0.00351 -0.00633 1.96053 A31 1.71874 0.00040 -0.00065 0.00276 0.00209 1.72083 A32 1.90762 0.00005 -0.00083 0.00080 -0.00003 1.90758 A33 1.90763 0.00005 -0.00086 0.00083 -0.00003 1.90760 A34 1.90757 0.00005 -0.00085 0.00084 -0.00001 1.90756 A35 1.90756 0.00005 -0.00082 0.00081 -0.00002 1.90754 A36 2.08019 -0.00044 0.00328 -0.00463 -0.00135 2.07884 D1 0.00006 0.00000 0.00002 -0.00001 0.00002 0.00007 D2 -3.14146 0.00000 0.00001 -0.00002 0.00000 -3.14146 D3 -3.14146 0.00000 0.00002 -0.00002 0.00000 -3.14146 D4 0.00022 0.00000 0.00001 -0.00003 -0.00002 0.00020 D5 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00004 D6 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D7 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14148 D8 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D9 -2.13937 0.00047 0.00210 0.00438 0.00655 -2.13282 D10 -0.00018 0.00000 -0.00001 0.00002 0.00001 -0.00017 D11 2.13871 -0.00047 -0.00210 -0.00426 -0.00643 2.13229 D12 1.00231 0.00047 0.00210 0.00437 0.00653 1.00884 D13 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14149 D14 -1.00280 -0.00047 -0.00211 -0.00427 -0.00644 -1.00924 D15 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D16 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D17 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D18 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D19 -2.13921 0.00047 0.00210 0.00436 0.00653 -2.13269 D20 -0.00014 0.00000 -0.00001 0.00002 0.00001 -0.00012 D21 2.13865 -0.00047 -0.00210 -0.00425 -0.00641 2.13224 D22 1.00247 0.00047 0.00209 0.00435 0.00651 1.00897 D23 3.14154 0.00000 -0.00001 0.00001 -0.00001 3.14154 D24 -1.00286 -0.00047 -0.00211 -0.00426 -0.00643 -1.00928 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 D30 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D31 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D37 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D38 1.98914 0.00025 -0.00151 0.00242 0.00091 1.99005 D39 -1.98896 -0.00025 0.00149 -0.00241 -0.00092 -1.98988 D40 2.12308 0.00009 0.00184 -0.00031 0.00151 2.12459 D41 -2.17105 0.00034 0.00032 0.00212 0.00243 -2.16862 D42 0.13403 -0.00016 0.00333 -0.00271 0.00060 0.13463 D43 -2.12257 -0.00010 -0.00185 0.00022 -0.00162 -2.12419 D44 -0.13352 0.00016 -0.00336 0.00265 -0.00070 -0.13422 D45 2.17157 -0.00035 -0.00036 -0.00219 -0.00253 2.16904 D46 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D47 -1.98907 -0.00025 0.00150 -0.00240 -0.00090 -1.98997 D48 1.98913 0.00025 -0.00151 0.00241 0.00090 1.99003 D49 2.12301 0.00009 0.00184 -0.00031 0.00151 2.12452 D50 0.13392 -0.00016 0.00333 -0.00270 0.00061 0.13453 D51 -2.17107 0.00034 0.00032 0.00211 0.00242 -2.16866 D52 -2.12263 -0.00010 -0.00185 0.00022 -0.00161 -2.12424 D53 2.17146 -0.00035 -0.00035 -0.00218 -0.00252 2.16895 D54 -0.13353 0.00015 -0.00336 0.00264 -0.00071 -0.13424 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.010674 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-7.032998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.557955 -0.429183 -0.000158 2 6 0 -4.137074 -0.429241 0.000088 3 6 0 -3.437989 0.774264 0.000389 4 6 0 -4.150342 1.985105 0.000394 5 6 0 -5.544528 1.985154 0.000092 6 6 0 -6.256964 0.774362 -0.000183 7 6 0 -6.196078 -1.775755 -0.000289 8 6 0 -3.499068 -1.775845 -0.000089 9 1 0 -2.350041 0.783380 0.000616 10 1 0 -3.602488 2.926775 0.000629 11 1 0 -6.092315 2.926863 0.000072 12 1 0 -7.344911 0.783554 -0.000406 13 1 0 -6.867700 -1.909737 -0.873223 14 1 0 -2.827561 -1.910194 0.872850 15 16 0 -4.847729 -2.935769 -0.000359 16 8 0 -4.847854 -3.668885 1.246511 17 8 0 -4.847633 -3.668523 -1.247442 18 1 0 -2.827630 -1.909834 -0.873170 19 1 0 -6.867557 -1.909806 0.872777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420880 0.000000 3 C 2.437732 1.391813 0.000000 4 C 2.794666 2.414383 1.404842 0.000000 5 C 2.414375 2.794679 2.429765 1.394186 0.000000 6 C 1.391810 2.437744 2.818975 2.429764 1.404843 7 C 1.490119 2.460202 3.756281 4.281250 3.816930 8 C 2.460185 1.490098 2.550840 3.816923 4.281240 9 H 3.429435 2.159616 1.087987 2.164538 3.413064 10 H 3.884110 3.398328 2.158788 1.089444 2.158279 11 H 3.398321 3.884122 3.417474 2.158279 1.089443 12 H 2.159617 3.429444 3.906933 3.413062 2.164538 13 H 2.160952 3.226586 4.441843 4.828771 4.205191 14 H 3.226544 2.160963 2.887927 4.205268 4.828804 15 S 2.605262 2.605324 3.968842 4.970045 4.970011 16 O 3.543176 3.543173 4.825154 5.831546 5.831559 17 O 3.543105 3.543186 4.825197 5.831536 5.831471 18 H 3.226321 2.160874 2.887910 4.205143 4.828566 19 H 2.160861 3.226329 4.441534 4.828524 4.205080 6 7 8 9 10 6 C 0.000000 7 C 2.550844 0.000000 8 C 3.756268 2.697009 0.000000 9 H 3.906934 4.619651 2.805334 0.000000 10 H 3.417474 5.370335 4.703757 2.482492 0.000000 11 H 2.158789 4.703763 5.370325 4.312671 2.489827 12 H 1.087986 2.805331 4.619635 4.994871 4.312671 13 H 2.887834 1.109523 3.482523 5.331577 5.900599 14 H 4.441828 3.482434 1.109502 2.871265 4.975696 15 S 3.968755 1.778672 1.778851 4.480013 5.993334 16 O 4.825172 2.637454 2.637582 5.254902 6.826851 17 O 4.825048 2.637472 2.637564 5.255003 6.826860 18 H 4.441548 3.482289 1.109528 2.871410 4.975612 19 H 2.887844 1.109549 3.482321 5.331217 5.900326 11 12 13 14 15 11 H 0.000000 12 H 2.482493 0.000000 13 H 4.975597 2.871124 0.000000 14 H 5.900634 5.331539 4.401306 0.000000 15 S 5.993284 4.479875 2.427945 2.428040 0.000000 16 O 6.826873 5.254932 3.415795 2.704477 1.446425 17 O 6.826759 5.254758 2.704448 3.415853 1.446424 18 H 5.900369 5.331218 4.040070 1.746021 2.427992 19 H 4.975539 2.871325 1.746001 4.039996 2.427894 16 17 18 19 16 O 0.000000 17 O 2.493953 0.000000 18 H 3.415936 2.704344 0.000000 19 H 2.704300 3.415919 4.401062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698470 -0.710411 -0.000006 2 6 0 0.698501 0.710470 -0.000015 3 6 0 1.902050 1.409479 -0.000053 4 6 0 3.112846 0.697049 -0.000028 5 6 0 3.112808 -0.697136 0.000041 6 6 0 1.901971 -1.409496 0.000049 7 6 0 -0.648142 -1.348449 -0.000147 8 6 0 -0.648062 1.348561 0.000103 9 1 0 1.911236 2.497427 -0.000097 10 1 0 4.054552 1.244844 -0.000056 11 1 0 4.054482 -1.244983 0.000085 12 1 0 1.911094 -2.497444 0.000093 13 1 0 -0.782273 -2.020208 0.872659 14 1 0 -0.782262 2.020222 -0.872741 15 16 0 -1.808071 -0.000027 0.000006 16 8 0 -2.541035 0.000103 -1.246954 17 8 0 -2.540977 -0.000093 1.246999 18 1 0 -0.782115 2.019862 0.873279 19 1 0 -0.782129 -2.019774 -0.873342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5261468 0.6760299 0.6002139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9656266164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101627734264 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555205 -0.000011168 -0.000000266 2 6 -0.000555062 -0.000006266 0.000000447 3 6 -0.000785837 0.001374826 -0.000000648 4 6 0.000861872 -0.001009234 0.000000314 5 6 -0.000861746 -0.001008690 -0.000000679 6 6 0.000786325 0.001376030 0.000001061 7 6 -0.000650897 -0.000063113 0.000012142 8 6 0.000594177 -0.000111128 -0.000012297 9 1 0.000147055 -0.000234108 -0.000000362 10 1 -0.000215787 0.000053336 -0.000000026 11 1 0.000215608 0.000053310 0.000000104 12 1 -0.000147431 -0.000233939 0.000000264 13 1 0.000031244 0.000001030 -0.000417028 14 1 -0.000028495 0.000002205 0.000418025 15 16 0.000053207 0.000614431 0.000000138 16 8 -0.000000910 -0.000397359 -0.000254667 17 8 -0.000001103 -0.000397536 0.000254581 18 1 -0.000026191 -0.000000605 -0.000410252 19 1 0.000028765 -0.000002024 0.000409148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376030 RMS 0.000453370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105748 RMS 0.000204764 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.25D-05 DEPred=-7.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9330D-02 Trust test= 1.17D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02005 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04412 Eigenvalues --- 0.05678 0.06459 0.06845 0.08040 0.08803 Eigenvalues --- 0.09080 0.09610 0.09909 0.11629 0.12378 Eigenvalues --- 0.12387 0.15046 0.15383 0.16000 0.16000 Eigenvalues --- 0.16014 0.21651 0.22000 0.22729 0.24106 Eigenvalues --- 0.24664 0.28798 0.33654 0.33671 0.33804 Eigenvalues --- 0.33817 0.35309 0.36513 0.37230 0.37230 Eigenvalues --- 0.37230 0.38643 0.39757 0.41939 0.42416 Eigenvalues --- 0.45880 0.46391 0.47664 0.51256 0.60955 Eigenvalues --- 1.11883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.35969668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20894 -0.20894 Iteration 1 RMS(Cart)= 0.00097510 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 -0.00039 -0.00020 -0.00117 -0.00137 2.68371 R2 2.63014 0.00012 0.00053 0.00026 0.00080 2.63094 R3 2.81592 0.00026 0.00046 0.00012 0.00058 2.81650 R4 2.63015 0.00012 0.00053 0.00026 0.00079 2.63094 R5 2.81588 0.00027 0.00047 0.00013 0.00059 2.81647 R6 2.65477 -0.00111 -0.00015 -0.00288 -0.00302 2.65174 R7 2.05600 0.00015 0.00028 0.00038 0.00065 2.05665 R8 2.63463 0.00009 0.00111 -0.00028 0.00082 2.63545 R9 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R10 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R11 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R12 2.05600 0.00015 0.00028 0.00038 0.00066 2.05665 R13 2.09669 0.00031 -0.00023 0.00074 0.00051 2.09720 R14 3.36120 0.00033 0.00129 0.00041 0.00169 3.36290 R15 2.09674 0.00030 -0.00024 0.00073 0.00049 2.09723 R16 2.09666 0.00031 -0.00023 0.00074 0.00052 2.09717 R17 3.36154 0.00027 0.00127 0.00035 0.00162 3.36316 R18 2.09670 0.00031 -0.00023 0.00073 0.00050 2.09720 R19 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 R20 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 A1 2.09701 -0.00011 -0.00016 -0.00031 -0.00047 2.09654 A2 2.01330 0.00012 0.00053 0.00053 0.00106 2.01435 A3 2.17288 -0.00001 -0.00037 -0.00022 -0.00059 2.17229 A4 2.09699 -0.00011 -0.00016 -0.00030 -0.00047 2.09653 A5 2.01330 0.00013 0.00053 0.00053 0.00106 2.01436 A6 2.17290 -0.00001 -0.00037 -0.00023 -0.00059 2.17230 A7 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A8 2.10541 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A9 2.09420 0.00021 0.00077 0.00124 0.00201 2.09621 A10 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A11 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A12 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A13 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A14 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A15 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A16 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A17 2.10542 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A18 2.09420 0.00021 0.00077 0.00123 0.00201 2.09621 A19 1.94810 0.00001 0.00129 -0.00041 0.00087 1.94897 A20 1.83871 -0.00013 -0.00075 -0.00078 -0.00153 1.83719 A21 1.94794 0.00002 0.00130 -0.00038 0.00091 1.94885 A22 1.96069 -0.00003 -0.00134 -0.00030 -0.00164 1.95905 A23 1.81126 0.00016 0.00089 0.00213 0.00301 1.81428 A24 1.96060 -0.00003 -0.00133 -0.00028 -0.00160 1.95899 A25 1.94816 0.00001 0.00129 -0.00043 0.00085 1.94901 A26 1.83864 -0.00012 -0.00075 -0.00076 -0.00151 1.83713 A27 1.94801 0.00001 0.00130 -0.00040 0.00089 1.94890 A28 1.96062 -0.00003 -0.00133 -0.00029 -0.00162 1.95900 A29 1.81134 0.00016 0.00089 0.00212 0.00299 1.81434 A30 1.96053 -0.00003 -0.00132 -0.00027 -0.00159 1.95895 A31 1.72083 0.00000 0.00044 0.00048 0.00092 1.72175 A32 1.90758 0.00011 -0.00001 0.00068 0.00067 1.90826 A33 1.90760 0.00011 -0.00001 0.00070 0.00069 1.90829 A34 1.90756 0.00011 0.00000 0.00071 0.00070 1.90826 A35 1.90754 0.00011 0.00000 0.00069 0.00068 1.90822 A36 2.07884 -0.00037 -0.00028 -0.00265 -0.00294 2.07590 D1 0.00007 0.00000 0.00000 -0.00002 -0.00001 0.00006 D2 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D3 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D4 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00016 D5 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D6 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D7 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 D8 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D9 -2.13282 0.00011 0.00137 0.00113 0.00250 -2.13032 D10 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D11 2.13229 -0.00010 -0.00134 -0.00103 -0.00238 2.12991 D12 1.00884 0.00011 0.00136 0.00112 0.00249 1.01133 D13 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D14 -1.00924 -0.00011 -0.00135 -0.00104 -0.00239 -1.01163 D15 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D16 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D17 3.14148 0.00000 0.00000 0.00002 0.00002 3.14150 D18 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D19 -2.13269 0.00011 0.00136 0.00111 0.00248 -2.13021 D20 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D21 2.13224 -0.00010 -0.00134 -0.00101 -0.00236 2.12988 D22 1.00897 0.00010 0.00136 0.00110 0.00247 1.01144 D23 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D24 -1.00928 -0.00010 -0.00134 -0.00102 -0.00237 -1.01166 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D30 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D38 1.99005 0.00016 0.00019 0.00121 0.00140 1.99145 D39 -1.98988 -0.00016 -0.00019 -0.00121 -0.00141 -1.99128 D40 2.12459 -0.00008 0.00032 -0.00120 -0.00088 2.12371 D41 -2.16862 0.00007 0.00051 0.00002 0.00053 -2.16810 D42 0.13463 -0.00024 0.00013 -0.00240 -0.00228 0.13236 D43 -2.12419 0.00008 -0.00034 0.00113 0.00079 -2.12340 D44 -0.13422 0.00024 -0.00015 0.00234 0.00220 -0.13202 D45 2.16904 -0.00008 -0.00053 -0.00008 -0.00061 2.16844 D46 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D47 -1.98997 -0.00015 -0.00019 -0.00121 -0.00139 -1.99137 D48 1.99003 0.00016 0.00019 0.00120 0.00139 1.99142 D49 2.12452 -0.00008 0.00032 -0.00120 -0.00088 2.12364 D50 0.13453 -0.00024 0.00013 -0.00239 -0.00226 0.13226 D51 -2.16866 0.00007 0.00051 0.00001 0.00052 -2.16814 D52 -2.12424 0.00008 -0.00034 0.00113 0.00079 -2.12345 D53 2.16895 -0.00008 -0.00053 -0.00007 -0.00059 2.16835 D54 -0.13424 0.00023 -0.00015 0.00234 0.00219 -0.13205 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.118462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.557600 -0.428815 -0.000146 2 6 0 -4.137444 -0.428876 0.000076 3 6 0 -3.438707 0.775316 0.000357 4 6 0 -4.150122 1.984852 0.000377 5 6 0 -5.544743 1.984907 0.000109 6 6 0 -6.256251 0.775425 -0.000150 7 6 0 -6.197283 -1.774988 -0.000293 8 6 0 -3.497879 -1.775088 -0.000086 9 1 0 -2.350395 0.782136 0.000557 10 1 0 -3.604075 2.927561 0.000600 11 1 0 -6.090718 2.927658 0.000103 12 1 0 -7.344562 0.782330 -0.000350 13 1 0 -6.867463 -1.910102 -0.874501 14 1 0 -2.827798 -1.910545 0.874124 15 16 0 -4.847714 -2.934959 -0.000358 16 8 0 -4.847865 -3.670036 1.245658 17 8 0 -4.847606 -3.669675 -1.246587 18 1 0 -2.827797 -1.910216 -0.874368 19 1 0 -6.867392 -1.910203 0.873975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420156 0.000000 3 C 2.437137 1.392233 0.000000 4 C 2.794062 2.413761 1.403242 0.000000 5 C 2.413756 2.794072 2.428682 1.394621 0.000000 6 C 1.392231 2.437147 2.817544 2.428681 1.403242 7 C 1.490428 2.460682 3.756833 4.281036 3.816100 8 C 2.460670 1.490412 2.551090 3.816093 4.281029 9 H 3.428202 2.158725 1.088333 2.164611 3.413285 10 H 3.883494 3.398552 2.158589 1.089435 2.157497 11 H 3.398547 3.883503 3.415514 2.157497 1.089435 12 H 2.158728 3.428211 3.905861 3.413284 2.164610 13 H 2.162047 3.226750 4.442208 4.829080 4.205428 14 H 3.226715 2.162053 2.889728 4.205484 4.829103 15 S 2.604744 2.604791 3.968809 4.969021 4.968996 16 O 3.544187 3.544191 4.826765 5.832266 5.832273 17 O 3.544133 3.544189 4.826781 5.832245 5.832199 18 H 3.226552 2.161989 2.889713 4.205387 4.828922 19 H 2.161979 3.226553 4.441971 4.828890 4.205344 6 7 8 9 10 6 C 0.000000 7 C 2.551095 0.000000 8 C 3.756825 2.699403 0.000000 9 H 3.905862 4.619246 2.802876 0.000000 10 H 3.415513 5.370168 4.703848 2.484866 0.000000 11 H 2.158589 4.703854 5.370161 4.311992 2.486643 12 H 1.088333 2.802879 4.619237 4.994167 4.311990 13 H 2.889658 1.109790 3.483808 5.330832 5.900719 14 H 4.442193 3.483735 1.109775 2.870812 4.977240 15 S 3.968743 1.779569 1.779706 4.478102 5.992977 16 O 4.826771 2.639040 2.639160 5.254471 6.828285 17 O 4.826676 2.639074 2.639126 5.254527 6.828277 18 H 4.441984 3.483637 1.109792 2.870918 4.977174 19 H 2.889668 1.109809 3.483655 5.330554 5.900507 11 12 13 14 15 11 H 0.000000 12 H 2.484865 0.000000 13 H 4.977167 2.870707 0.000000 14 H 5.900743 5.330801 4.401883 0.000000 15 S 5.992940 4.478000 2.427723 2.427798 0.000000 16 O 6.828298 5.254484 3.416316 2.704536 1.446684 17 O 6.828204 5.254355 2.704508 3.416369 1.446684 18 H 5.900540 5.330561 4.039665 1.748492 2.427768 19 H 4.977125 2.870865 1.748476 4.039594 2.427691 16 17 18 19 16 O 0.000000 17 O 2.492245 0.000000 18 H 3.416452 2.704417 0.000000 19 H 2.704377 3.416440 4.401708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698665 -0.710056 0.000014 2 6 0 0.698689 0.710100 -0.000207 3 6 0 1.902924 1.408765 -0.000488 4 6 0 3.112417 0.697277 -0.000508 5 6 0 3.112388 -0.697344 -0.000240 6 6 0 1.902864 -1.408779 0.000018 7 6 0 -0.647546 -1.349658 0.000162 8 6 0 -0.647484 1.349745 -0.000046 9 1 0 1.909809 2.497076 -0.000689 10 1 0 4.055159 1.243268 -0.000731 11 1 0 4.055106 -1.243375 -0.000235 12 1 0 1.909704 -2.497090 0.000218 13 1 0 -0.782700 -2.019830 0.874369 14 1 0 -0.782901 2.019835 -0.874255 15 16 0 -1.807436 -0.000020 0.000227 16 8 0 -2.542513 -0.000126 -1.245789 17 8 0 -2.542152 0.000132 1.246455 18 1 0 -0.782572 2.019836 0.874237 19 1 0 -0.782801 -2.019759 -0.874106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267802 0.6759474 0.6000999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9552190278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000061 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641266191 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344473 -0.000351581 0.000000234 2 6 -0.000344897 -0.000348126 -0.000000218 3 6 0.000066848 0.000564680 -0.000000215 4 6 0.000631050 -0.000183065 0.000000318 5 6 -0.000631118 -0.000183145 -0.000000349 6 6 -0.000066112 0.000565278 0.000000320 7 6 0.000014777 -0.000282768 0.000006764 8 6 -0.000058347 -0.000319566 -0.000006859 9 1 0.000057501 -0.000072276 -0.000000348 10 1 -0.000063598 0.000039120 -0.000000134 11 1 0.000063580 0.000039112 0.000000137 12 1 -0.000057528 -0.000072398 0.000000350 13 1 0.000035152 0.000125146 -0.000156148 14 1 -0.000033162 0.000125799 0.000156756 15 16 0.000040759 0.000087676 0.000000041 16 8 0.000000494 0.000010296 -0.000301832 17 8 -0.000001707 0.000010090 0.000301882 18 1 -0.000031599 0.000123302 -0.000151613 19 1 0.000033436 0.000122425 0.000150916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631118 RMS 0.000211922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491593 RMS 0.000099020 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.12D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4270D+00 4.2222D-02 Trust test= 1.21D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05617 0.05699 0.06853 0.08037 0.08284 Eigenvalues --- 0.09071 0.09598 0.09900 0.11497 0.12372 Eigenvalues --- 0.12392 0.14136 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21722 0.22000 0.22764 0.24109 Eigenvalues --- 0.24664 0.28558 0.33414 0.33654 0.33804 Eigenvalues --- 0.33859 0.35315 0.35515 0.37230 0.37230 Eigenvalues --- 0.37230 0.38783 0.39757 0.41689 0.41936 Eigenvalues --- 0.44692 0.47247 0.47663 0.57972 0.60402 Eigenvalues --- 1.11892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.14972839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27852 -0.28799 0.00947 Iteration 1 RMS(Cart)= 0.00060110 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68371 -0.00021 -0.00037 -0.00041 -0.00078 2.68292 R2 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R3 2.81650 -0.00003 0.00014 0.00007 0.00021 2.81671 R4 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R5 2.81647 -0.00003 0.00014 0.00007 0.00022 2.81669 R6 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R7 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R8 2.63545 0.00049 0.00018 0.00141 0.00159 2.63704 R9 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R10 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R11 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R12 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R13 2.09720 0.00009 0.00015 0.00022 0.00037 2.09757 R14 3.36290 -0.00004 0.00041 -0.00021 0.00020 3.36310 R15 2.09723 0.00008 0.00015 0.00021 0.00036 2.09759 R16 2.09717 0.00009 0.00015 0.00022 0.00038 2.09755 R17 3.36316 -0.00009 0.00039 -0.00026 0.00013 3.36329 R18 2.09720 0.00009 0.00015 0.00022 0.00037 2.09757 R19 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 R20 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 A1 2.09654 0.00003 -0.00012 0.00011 -0.00002 2.09653 A2 2.01435 -0.00001 0.00027 -0.00008 0.00019 2.01455 A3 2.17229 -0.00001 -0.00015 -0.00003 -0.00018 2.17211 A4 2.09653 0.00002 -0.00012 0.00011 -0.00001 2.09651 A5 2.01436 -0.00001 0.00027 -0.00008 0.00019 2.01455 A6 2.17230 -0.00002 -0.00015 -0.00003 -0.00018 2.17212 A7 2.08414 -0.00002 0.00014 -0.00007 0.00006 2.08421 A8 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A9 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A10 2.10251 0.00000 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A12 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A15 2.08491 0.00008 0.00052 0.00051 0.00104 2.08595 A16 2.08414 -0.00002 0.00014 -0.00007 0.00007 2.08420 A17 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A18 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A19 1.94897 -0.00010 0.00018 -0.00090 -0.00071 1.94825 A20 1.83719 0.00005 -0.00039 0.00016 -0.00023 1.83696 A21 1.94885 -0.00010 0.00019 -0.00088 -0.00068 1.94817 A22 1.95905 0.00003 -0.00040 0.00030 -0.00010 1.95895 A23 1.81428 0.00008 0.00080 0.00096 0.00176 1.81603 A24 1.95899 0.00003 -0.00039 0.00031 -0.00008 1.95891 A25 1.94901 -0.00010 0.00018 -0.00091 -0.00073 1.94829 A26 1.83713 0.00006 -0.00039 0.00017 -0.00021 1.83691 A27 1.94890 -0.00010 0.00019 -0.00089 -0.00070 1.94821 A28 1.95900 0.00003 -0.00039 0.00031 -0.00009 1.95892 A29 1.81434 0.00008 0.00079 0.00095 0.00174 1.81608 A30 1.95895 0.00003 -0.00038 0.00031 -0.00007 1.95888 A31 1.72175 -0.00009 0.00024 -0.00018 0.00006 1.72181 A32 1.90826 0.00006 0.00019 0.00029 0.00048 1.90874 A33 1.90829 0.00006 0.00019 0.00030 0.00049 1.90878 A34 1.90826 0.00006 0.00020 0.00030 0.00050 1.90876 A35 1.90822 0.00006 0.00019 0.00030 0.00049 1.90871 A36 2.07590 -0.00013 -0.00081 -0.00088 -0.00169 2.07421 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 -3.14149 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D3 -3.14149 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D4 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00011 D5 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14150 0.00000 0.00001 0.00002 0.00003 3.14153 D8 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D9 -2.13032 -0.00001 0.00064 0.00007 0.00071 -2.12961 D10 -0.00014 0.00000 0.00001 0.00002 0.00003 -0.00010 D11 2.12991 0.00001 -0.00060 0.00000 -0.00060 2.12931 D12 1.01133 -0.00001 0.00063 0.00006 0.00069 1.01202 D13 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D14 -1.01163 0.00001 -0.00061 -0.00001 -0.00061 -1.01225 D15 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D16 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D17 3.14150 0.00000 0.00001 0.00002 0.00003 3.14153 D18 -0.00009 0.00000 0.00001 0.00002 0.00002 -0.00006 D19 -2.13021 -0.00001 0.00063 0.00006 0.00069 -2.12952 D20 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D21 2.12988 0.00001 -0.00060 0.00001 -0.00059 2.12930 D22 1.01144 -0.00001 0.00063 0.00005 0.00068 1.01211 D23 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D24 -1.01166 0.00001 -0.00060 0.00000 -0.00060 -1.01225 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D31 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D32 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D38 1.99145 0.00004 0.00038 0.00034 0.00072 1.99217 D39 -1.99128 -0.00004 -0.00038 -0.00036 -0.00074 -1.99203 D40 2.12371 -0.00007 -0.00026 -0.00083 -0.00109 2.12262 D41 -2.16810 -0.00003 0.00012 -0.00048 -0.00036 -2.16845 D42 0.13236 -0.00011 -0.00064 -0.00118 -0.00182 0.13054 D43 -2.12340 0.00007 0.00024 0.00078 0.00102 -2.12238 D44 -0.13202 0.00011 0.00062 0.00113 0.00175 -0.13026 D45 2.16844 0.00003 -0.00014 0.00043 0.00029 2.16872 D46 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 -1.99137 -0.00004 -0.00038 -0.00035 -0.00073 -1.99210 D48 1.99142 0.00004 0.00038 0.00034 0.00072 1.99214 D49 2.12364 -0.00007 -0.00026 -0.00083 -0.00109 2.12255 D50 0.13226 -0.00011 -0.00064 -0.00117 -0.00181 0.13045 D51 -2.16814 -0.00003 0.00012 -0.00048 -0.00036 -2.16850 D52 -2.12345 0.00007 0.00024 0.00078 0.00102 -2.12243 D53 2.16835 0.00003 -0.00014 0.00044 0.00030 2.16865 D54 -0.13205 0.00011 0.00062 0.00113 0.00175 -0.13030 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-2.617486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.557399 -0.428934 -0.000136 2 6 0 -4.137657 -0.428998 0.000066 3 6 0 -3.438608 0.775762 0.000325 4 6 0 -4.149700 1.984900 0.000359 5 6 0 -5.545163 1.984958 0.000127 6 6 0 -6.256354 0.775879 -0.000118 7 6 0 -6.197391 -1.775084 -0.000304 8 6 0 -3.497787 -1.775192 -0.000076 9 1 0 -2.350096 0.781363 0.000499 10 1 0 -3.604561 2.928184 0.000566 11 1 0 -6.090224 2.928287 0.000138 12 1 0 -7.344866 0.781572 -0.000291 13 1 0 -6.866992 -1.909605 -0.875295 14 1 0 -2.828270 -1.910038 0.874914 15 16 0 -4.847702 -2.935075 -0.000357 16 8 0 -4.847873 -3.671087 1.244840 17 8 0 -4.847582 -3.670728 -1.245767 18 1 0 -2.828209 -1.909742 -0.875079 19 1 0 -6.866985 -1.909738 0.874686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883790 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161787 3.226100 4.442041 4.828832 4.204905 14 H 3.226071 2.161791 2.889800 4.204946 4.828846 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544707 3.544716 4.827972 5.833212 5.833212 17 O 3.544667 3.544701 4.827963 5.833180 5.833151 18 H 3.225957 2.161744 2.889784 4.204874 4.828717 19 H 2.161737 3.225954 4.441867 4.828694 4.204845 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889747 1.109986 3.483621 5.330167 5.900406 14 H 4.442026 3.483561 1.109975 2.869999 4.977500 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827965 2.639396 2.639500 5.254673 6.829672 17 O 4.827897 2.639436 2.639460 5.254687 6.829647 18 H 4.441880 3.483497 1.109986 2.870065 4.977449 19 H 2.889756 1.109998 3.483505 5.329964 5.900253 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977444 2.869918 0.000000 14 H 5.900421 5.330140 4.401649 0.000000 15 S 5.993570 4.477644 2.427887 2.427943 0.000000 16 O 6.829674 5.254664 3.416816 2.704983 1.446454 17 O 6.829600 5.254579 2.704962 3.416861 1.446454 18 H 5.900277 5.329973 4.038783 1.749993 2.427921 19 H 4.977416 2.870035 1.749981 4.038715 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416933 2.704875 0.000000 19 H 2.704843 3.416927 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 0.000005 2 6 0 0.698721 0.709887 -0.000197 3 6 0 1.903521 1.408868 -0.000456 4 6 0 3.112618 0.697707 -0.000490 5 6 0 3.112597 -0.697756 -0.000258 6 6 0 1.903477 -1.408879 -0.000013 7 6 0 -0.647483 -1.349770 0.000173 8 6 0 -0.647437 1.349834 -0.000056 9 1 0 1.909184 2.497380 -0.000630 10 1 0 4.055933 1.242793 -0.000697 11 1 0 4.055894 -1.242871 -0.000269 12 1 0 1.909107 -2.497390 0.000160 13 1 0 -0.782042 -2.019363 0.875164 14 1 0 -0.782245 2.019359 -0.875045 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 -0.000143 -1.244971 17 8 0 -2.543049 0.000147 1.245636 18 1 0 -0.781948 2.019420 0.874947 19 1 0 -0.782175 -2.019356 -0.874817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419009734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644418467 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240320 -0.000109324 0.000000472 2 6 -0.000240313 -0.000106616 -0.000000461 3 6 0.000046341 0.000197322 -0.000000097 4 6 0.000151049 -0.000122065 0.000000205 5 6 -0.000151154 -0.000122229 -0.000000190 6 6 -0.000045941 0.000198022 0.000000128 7 6 0.000077517 -0.000156623 0.000003478 8 6 -0.000109856 -0.000183354 -0.000003474 9 1 -0.000045012 -0.000000226 -0.000000213 10 1 -0.000034314 -0.000024719 -0.000000151 11 1 0.000034329 -0.000024676 0.000000118 12 1 0.000044965 -0.000000365 0.000000231 13 1 0.000041717 0.000085732 0.000000373 14 1 -0.000040154 0.000086096 0.000000131 15 16 0.000029836 0.000023518 0.000000000 16 8 0.000001156 0.000045993 0.000007688 17 8 -0.000001906 0.000045874 -0.000007613 18 1 -0.000038788 0.000084089 0.000002962 19 1 0.000040207 0.000083551 -0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240320 RMS 0.000086013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247811 RMS 0.000046628 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.15D-06 DEPred=-2.62D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-03 DXNew= 1.4270D+00 2.1960D-02 Trust test= 1.20D+00 RLast= 7.32D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05263 0.05694 0.06857 0.07345 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12570 0.13489 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21707 0.22000 0.22839 0.24110 Eigenvalues --- 0.24665 0.27680 0.33654 0.33690 0.33804 Eigenvalues --- 0.33957 0.34804 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39067 0.39757 0.40782 0.41936 Eigenvalues --- 0.45824 0.47663 0.49267 0.55598 0.63668 Eigenvalues --- 1.11881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.60055418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25880 -0.20875 -0.10660 0.05655 Iteration 1 RMS(Cart)= 0.00032959 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 -0.00022 -0.00060 -0.00082 2.68210 R2 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R3 2.81671 -0.00009 -0.00004 0.00002 -0.00002 2.81669 R4 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R5 2.81669 -0.00008 -0.00004 0.00003 -0.00001 2.81668 R6 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R7 2.05702 -0.00005 0.00005 -0.00013 -0.00008 2.05694 R8 2.63704 0.00005 0.00015 0.00028 0.00044 2.63748 R9 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05702 -0.00004 0.00005 -0.00013 -0.00008 2.05694 R13 2.09757 -0.00004 0.00018 -0.00015 0.00003 2.09760 R14 3.36310 -0.00009 -0.00021 -0.00002 -0.00023 3.36287 R15 2.09759 -0.00004 0.00018 -0.00016 0.00002 2.09762 R16 2.09755 -0.00003 0.00019 -0.00015 0.00003 2.09758 R17 3.36329 -0.00013 -0.00023 -0.00005 -0.00028 3.36301 R18 2.09757 -0.00004 0.00018 -0.00015 0.00003 2.09760 R19 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 R20 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 A1 2.09653 0.00002 0.00002 0.00007 0.00009 2.09661 A2 2.01455 0.00000 -0.00004 0.00002 -0.00002 2.01452 A3 2.17211 -0.00002 0.00002 -0.00009 -0.00006 2.17205 A4 2.09651 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01455 0.00000 -0.00004 0.00002 -0.00003 2.01452 A6 2.17212 -0.00002 0.00002 -0.00009 -0.00007 2.17206 A7 2.08421 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A8 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A9 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A12 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A13 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A14 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A15 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A16 2.08420 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A17 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A18 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A19 1.94825 -0.00006 -0.00049 -0.00023 -0.00072 1.94753 A20 1.83696 0.00004 0.00007 0.00008 0.00015 1.83711 A21 1.94817 -0.00006 -0.00048 -0.00022 -0.00070 1.94747 A22 1.95895 0.00003 0.00025 0.00006 0.00032 1.95927 A23 1.81603 0.00002 0.00036 0.00023 0.00059 1.81663 A24 1.95891 0.00003 0.00026 0.00007 0.00033 1.95924 A25 1.94829 -0.00006 -0.00049 -0.00024 -0.00073 1.94755 A26 1.83691 0.00004 0.00007 0.00009 0.00016 1.83708 A27 1.94821 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A28 1.95892 0.00003 0.00026 0.00007 0.00033 1.95924 A29 1.81608 0.00003 0.00036 0.00022 0.00058 1.81666 A30 1.95888 0.00003 0.00026 0.00007 0.00033 1.95921 A31 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A32 1.90874 0.00001 0.00016 -0.00007 0.00009 1.90883 A33 1.90878 0.00001 0.00016 -0.00008 0.00009 1.90887 A34 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A35 1.90871 0.00001 0.00016 -0.00006 0.00010 1.90881 A36 2.07421 0.00002 -0.00051 0.00038 -0.00013 2.07408 D1 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 D2 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D3 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D4 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00008 D5 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D6 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D7 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D8 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D9 -2.12961 -0.00002 -0.00006 0.00002 -0.00004 -2.12966 D10 -0.00010 0.00000 0.00001 0.00002 0.00002 -0.00008 D11 2.12931 0.00002 0.00009 0.00003 0.00012 2.12942 D12 1.01202 -0.00002 -0.00006 0.00001 -0.00005 1.01197 D13 3.14153 0.00000 0.00001 0.00001 0.00001 3.14154 D14 -1.01225 0.00002 0.00009 0.00002 0.00011 -1.01214 D15 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D16 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D17 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D18 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D19 -2.12952 -0.00002 -0.00007 0.00001 -0.00006 -2.12958 D20 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D21 2.12930 0.00002 0.00009 0.00003 0.00013 2.12943 D22 1.01211 -0.00002 -0.00007 0.00000 -0.00007 1.01205 D23 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D24 -1.01225 0.00002 0.00009 0.00003 0.00012 -1.01214 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D30 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D31 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D32 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D38 1.99217 -0.00002 0.00021 -0.00020 0.00001 1.99218 D39 -1.99203 0.00002 -0.00021 0.00018 -0.00003 -1.99205 D40 2.12262 -0.00003 -0.00041 -0.00020 -0.00061 2.12200 D41 -2.16845 -0.00006 -0.00020 -0.00040 -0.00060 -2.16905 D42 0.13054 -0.00001 -0.00062 -0.00001 -0.00063 0.12990 D43 -2.12238 0.00003 0.00039 0.00017 0.00057 -2.12182 D44 -0.13026 0.00001 0.00060 -0.00002 0.00058 -0.12968 D45 2.16872 0.00005 0.00019 0.00036 0.00055 2.16927 D46 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D47 -1.99210 0.00002 -0.00021 0.00019 -0.00002 -1.99212 D48 1.99214 -0.00002 0.00020 -0.00020 0.00000 1.99214 D49 2.12255 -0.00003 -0.00041 -0.00020 -0.00061 2.12194 D50 0.13045 -0.00001 -0.00062 -0.00001 -0.00063 0.12983 D51 -2.16850 -0.00006 -0.00020 -0.00040 -0.00060 -2.16910 D52 -2.12243 0.00003 0.00039 0.00017 0.00057 -2.12187 D53 2.16865 0.00005 0.00019 0.00036 0.00055 2.16920 D54 -0.13030 0.00001 0.00060 -0.00003 0.00058 -0.12972 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-5.305353D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.516 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6268 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.622 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2398 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0511 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2374 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.6286 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.6241 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2378 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0537 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2354 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3626 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3652 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3638 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3612 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9957 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9957 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9988 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9963 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0037 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0177 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0059 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0002 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9846 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9964 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.9974 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9989 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9963 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0036 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0124 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0036 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 121.9998 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9899 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9987 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9979 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9995 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0009 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9996 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9998 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0032 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.143 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1347 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 121.6171 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -124.2431 -DE/DX = -0.0001 ! ! D42 D(13,7,15,17) 7.4792 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) -121.6034 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -7.4636 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 124.2587 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 0.0 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1389 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.141 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6134 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4744 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2457 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -121.6065 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2545 -DE/DX = 0.0001 ! ! D54 D(18,8,15,17) -7.4656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.557399 -0.428934 -0.000136 2 6 0 -4.137657 -0.428998 0.000066 3 6 0 -3.438608 0.775762 0.000325 4 6 0 -4.149700 1.984900 0.000359 5 6 0 -5.545163 1.984958 0.000127 6 6 0 -6.256354 0.775879 -0.000118 7 6 0 -6.197391 -1.775084 -0.000304 8 6 0 -3.497787 -1.775192 -0.000076 9 1 0 -2.350096 0.781363 0.000499 10 1 0 -3.604561 2.928184 0.000566 11 1 0 -6.090224 2.928287 0.000138 12 1 0 -7.344866 0.781572 -0.000291 13 1 0 -6.866992 -1.909605 -0.875295 14 1 0 -2.828270 -1.910038 0.874914 15 16 0 -4.847702 -2.935075 -0.000357 16 8 0 -4.847873 -3.671087 1.244840 17 8 0 -4.847582 -3.670728 -1.245767 18 1 0 -2.828209 -1.909742 -0.875079 19 1 0 -6.866985 -1.909738 0.874686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883790 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161787 3.226100 4.442041 4.828832 4.204905 14 H 3.226071 2.161791 2.889800 4.204946 4.828846 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544707 3.544716 4.827972 5.833212 5.833212 17 O 3.544667 3.544701 4.827963 5.833180 5.833151 18 H 3.225957 2.161744 2.889784 4.204874 4.828717 19 H 2.161737 3.225954 4.441867 4.828694 4.204845 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889747 1.109986 3.483621 5.330167 5.900406 14 H 4.442026 3.483561 1.109975 2.869999 4.977500 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827965 2.639396 2.639500 5.254673 6.829672 17 O 4.827897 2.639436 2.639460 5.254687 6.829647 18 H 4.441880 3.483497 1.109986 2.870065 4.977449 19 H 2.889756 1.109998 3.483505 5.329964 5.900253 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977444 2.869918 0.000000 14 H 5.900421 5.330140 4.401649 0.000000 15 S 5.993570 4.477644 2.427887 2.427943 0.000000 16 O 6.829674 5.254664 3.416816 2.704983 1.446454 17 O 6.829600 5.254579 2.704962 3.416861 1.446454 18 H 5.900277 5.329973 4.038783 1.749993 2.427921 19 H 4.977416 2.870035 1.749981 4.038715 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416933 2.704875 0.000000 19 H 2.704843 3.416927 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 0.000005 2 6 0 0.698721 0.709887 -0.000197 3 6 0 1.903521 1.408868 -0.000456 4 6 0 3.112618 0.697707 -0.000490 5 6 0 3.112597 -0.697756 -0.000258 6 6 0 1.903477 -1.408879 -0.000013 7 6 0 -0.647483 -1.349770 0.000173 8 6 0 -0.647437 1.349834 -0.000056 9 1 0 1.909184 2.497380 -0.000630 10 1 0 4.055933 1.242793 -0.000697 11 1 0 4.055894 -1.242871 -0.000269 12 1 0 1.909107 -2.497390 0.000160 13 1 0 -0.782042 -2.019363 0.875164 14 1 0 -0.782245 2.019359 -0.875045 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 -0.000143 -1.244971 17 8 0 -2.543049 0.000147 1.245636 18 1 0 -0.781948 2.019420 0.874947 19 1 0 -0.782175 -2.019356 -0.874817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00001 -0.23074 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 -0.00001 -0.04595 -0.20383 4 1PZ 0.00000 -0.00002 -0.01280 -0.00001 0.00002 5 2 C 1S 0.19686 0.37311 -0.00001 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 -0.00001 0.04597 -0.20381 8 1PZ 0.00002 0.00000 -0.01280 -0.00003 0.00003 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00001 0.00002 -0.00267 -0.00001 -0.00001 13 4 C 1S 0.03553 0.31608 0.00000 0.35831 -0.15471 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11329 16 1PZ 0.00000 0.00002 -0.00056 0.00002 0.00001 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15476 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00000 -0.00056 -0.00001 0.00003 21 6 C 1S 0.06658 0.33447 0.00001 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 -0.00002 -0.00267 -0.00002 0.00000 25 7 C 1S 0.24838 0.08765 0.00002 -0.28053 0.30520 26 1PX -0.03796 0.09855 -0.00001 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00000 -0.00001 -0.05003 0.00002 0.00000 29 8 C 1S 0.24834 0.08766 -0.00002 -0.28047 -0.30524 30 1PX -0.03795 0.09854 -0.00001 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00002 -0.00001 -0.05002 0.00000 0.00001 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13348 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 -0.02105 -0.09924 0.13856 38 14 H 1S 0.08542 0.02944 0.02104 -0.09921 -0.13857 39 15 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 40 1PX -0.05353 0.13031 -0.00007 -0.25449 0.00000 41 1PY -0.00001 0.00000 -0.00006 0.00002 -0.12063 42 1PZ 0.00001 -0.00002 -0.45509 0.00004 0.00003 43 1D 0 0.04023 -0.02975 -0.00002 0.04988 0.00000 44 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 45 1D-1 0.00001 -0.00001 0.00000 0.00001 0.00000 46 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 47 1D-2 0.00000 0.00000 0.00001 0.00000 -0.01982 48 16 O 1S 0.32687 -0.17506 0.58721 0.24985 -0.00002 49 1PX 0.12048 -0.03547 0.13615 0.01076 0.00000 50 1PY 0.00002 -0.00001 0.00001 0.00002 -0.02790 51 1PZ 0.20530 -0.09330 0.15664 0.09954 0.00000 52 17 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00002 53 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 54 1PY -0.00003 0.00001 0.00002 -0.00001 -0.02791 55 1PZ -0.20534 0.09331 0.15667 -0.09954 0.00000 56 18 H 1S 0.08543 0.02944 -0.02106 -0.09922 -0.13857 57 19 H 1S 0.08544 0.02945 0.02107 -0.09924 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 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0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23304 32 1PZ 0.00000 1.25921 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77289 38 14 H 1S 0.00000 0.00000 0.77290 39 15 S 1S 0.00000 0.00000 0.00000 1.21583 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65779 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67450 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12832 44 1D+1 0.00000 0.00000 0.00000 0.09428 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01416 47 1D-2 0.00000 0.07361 48 16 O 1S 0.00000 0.00000 1.87846 49 1PX 0.00000 0.00000 0.00000 1.72621 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83949 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47998 52 17 O 1S 0.00000 1.87846 53 1PX 0.00000 0.00000 1.72632 54 1PY 0.00000 0.00000 0.00000 1.83949 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47987 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77290 57 19 H 1S 0.00000 0.77288 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92098 3 1PY 0.94862 4 1PZ 1.00438 5 2 C 1S 1.08289 6 1PX 0.92099 7 1PY 0.94862 8 1PZ 1.00436 9 3 C 1S 1.10637 10 1PX 0.97273 11 1PY 1.07365 12 1PZ 1.01700 13 4 C 1S 1.10576 14 1PX 1.03952 15 1PY 0.99566 16 1PZ 0.99626 17 5 C 1S 1.10576 18 1PX 1.03952 19 1PY 0.99566 20 1PZ 0.99626 21 6 C 1S 1.10637 22 1PX 0.97273 23 1PY 1.07365 24 1PZ 1.01700 25 7 C 1S 1.14662 26 1PX 1.15810 27 1PY 1.23304 28 1PZ 1.25923 29 8 C 1S 1.14662 30 1PX 1.15809 31 1PY 1.23304 32 1PZ 1.25921 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77289 38 14 H 1S 0.77290 39 15 S 1S 1.21583 40 1PX 0.65779 41 1PY 0.67450 42 1PZ 0.63878 43 1D 0 0.12832 44 1D+1 0.09428 45 1D-1 0.05866 46 1D+2 0.01416 47 1D-2 0.07361 48 16 O 1S 1.87846 49 1PX 1.72621 50 1PY 1.83949 51 1PZ 1.47998 52 17 O 1S 1.87846 53 1PX 1.72632 54 1PY 1.83949 55 1PZ 1.47987 56 18 H 1S 0.77290 57 19 H 1S 0.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 4.796995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772889 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772904 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555937 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924138 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772900 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772885 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227111 14 H 0.227096 15 S 2.444063 16 O -0.924138 17 O -0.924137 18 H 0.227100 19 H 0.227115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342769 8 C -0.342769 15 S 2.444063 16 O -0.924138 17 O -0.924137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419009734D+02 E-N=-6.097276827075D+02 KE=-3.445552906641D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119273 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645344 -0.624191 12 O -0.598435 -0.585386 13 O -0.595668 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539028 -0.473859 18 O -0.534166 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459263 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406529 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172398 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174934 42 V 0.164828 -0.184040 43 V 0.169576 -0.270395 44 V 0.172263 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257951 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552906641D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|SPK15|24-Jan-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||CT_exopdt||0,1|C,-5.5573993949,-0.4289342232,-0.0001356269|C ,-4.1376574938,-0.4289975217,0.0000655938|C,-3.4386079176,0.7757622702 ,0.0003249967|C,-4.1496998826,1.9848999226,0.0003588531|C,-5.545162501 5,1.9849582225,0.0001273322|C,-6.2563543615,0.7758788424,-0.0001177527 |C,-6.1973907671,-1.7750840886,-0.0003043993|C,-3.4977868488,-1.775192 065,-0.0000755615|H,-2.3500956671,0.7813632833,0.0004988638|H,-3.60456 05215,2.9281837369,0.0005656622|H,-6.0902239869,2.928286731,0.00013835 4|H,-7.3448656255,0.7815715207,-0.0002912788|H,-6.866991865,-1.9096054 656,-0.8752948283|H,-2.8282695713,-1.9100382472,0.8749142184|S,-4.8477 016372,-2.9350753393,-0.000357492|O,-4.8478727026,-3.6710867089,1.2448 397883|O,-4.8475820609,-3.6707277041,-1.2457666926|H,-2.8282085252,-1. 9097416236,-0.8750785602|H,-6.8669847691,-1.9097378423,0.8746860998||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.1016444|RMSD=5.867e-009|RMSF=8 .601e-005|Dipole=-0.0000604,2.1954188,0.0002953|PG=C01 [X(C8H8O2S1)]|| @ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:13:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" --------- CT_exopdt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5573993949,-0.4289342232,-0.0001356269 C,0,-4.1376574938,-0.4289975217,0.0000655938 C,0,-3.4386079176,0.7757622702,0.0003249967 C,0,-4.1496998826,1.9848999226,0.0003588531 C,0,-5.5451625015,1.9849582225,0.0001273322 C,0,-6.2563543615,0.7758788424,-0.0001177527 C,0,-6.1973907671,-1.7750840886,-0.0003043993 C,0,-3.4977868488,-1.775192065,-0.0000755615 H,0,-2.3500956671,0.7813632833,0.0004988638 H,0,-3.6045605215,2.9281837369,0.0005656622 H,0,-6.0902239869,2.928286731,0.000138354 H,0,-7.3448656255,0.7815715207,-0.0002912788 H,0,-6.866991865,-1.9096054656,-0.8752948283 H,0,-2.8282695713,-1.9100382472,0.8749142184 S,0,-4.8477016372,-2.9350753393,-0.000357492 O,0,-4.8478727026,-3.6710867089,1.2448397883 O,0,-4.8475820609,-3.6707277041,-1.2457666926 H,0,-2.8282085252,-1.9097416236,-0.8750785602 H,0,-6.8669847691,-1.9097378423,0.8746860998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7798 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1215 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.516 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4621 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6268 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2499 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.622 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2398 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0511 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2374 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.6286 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2475 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.6241 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2378 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0537 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2354 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6525 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3626 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3652 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3638 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3612 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9957 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9957 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0065 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9988 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9963 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0037 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.0177 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0059 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 122.0002 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.9846 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9964 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -57.9974 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9989 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9963 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0036 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0124 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0036 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 121.9998 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9899 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9987 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9979 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0009 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0003 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0032 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.143 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1347 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) 121.6171 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -124.2431 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 7.4792 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) -121.6034 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -7.4636 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 124.2587 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1389 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.141 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.6134 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4744 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2457 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.6065 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.2545 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.557399 -0.428934 -0.000136 2 6 0 -4.137657 -0.428998 0.000066 3 6 0 -3.438608 0.775762 0.000325 4 6 0 -4.149700 1.984900 0.000359 5 6 0 -5.545163 1.984958 0.000127 6 6 0 -6.256354 0.775879 -0.000118 7 6 0 -6.197391 -1.775084 -0.000304 8 6 0 -3.497787 -1.775192 -0.000076 9 1 0 -2.350096 0.781363 0.000499 10 1 0 -3.604561 2.928184 0.000566 11 1 0 -6.090224 2.928287 0.000138 12 1 0 -7.344866 0.781572 -0.000291 13 1 0 -6.866992 -1.909605 -0.875295 14 1 0 -2.828270 -1.910038 0.874914 15 16 0 -4.847702 -2.935075 -0.000357 16 8 0 -4.847873 -3.671087 1.244840 17 8 0 -4.847582 -3.670728 -1.245767 18 1 0 -2.828209 -1.909742 -0.875079 19 1 0 -6.866985 -1.909738 0.874686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413928 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883790 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161787 3.226100 4.442041 4.828832 4.204905 14 H 3.226071 2.161791 2.889800 4.204946 4.828846 15 S 2.604691 2.604724 3.969365 4.969242 4.969223 16 O 3.544707 3.544716 4.827972 5.833212 5.833212 17 O 3.544667 3.544701 4.827963 5.833180 5.833151 18 H 3.225957 2.161744 2.889784 4.204874 4.828717 19 H 2.161737 3.225954 4.441867 4.828694 4.204845 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889747 1.109986 3.483621 5.330167 5.900406 14 H 4.442026 3.483561 1.109975 2.869999 4.977500 15 S 3.969318 1.779674 1.779775 4.477717 5.993597 16 O 4.827965 2.639396 2.639500 5.254673 6.829672 17 O 4.827897 2.639436 2.639460 5.254687 6.829647 18 H 4.441880 3.483497 1.109986 2.870065 4.977449 19 H 2.889756 1.109998 3.483505 5.329964 5.900253 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977444 2.869918 0.000000 14 H 5.900421 5.330140 4.401649 0.000000 15 S 5.993570 4.477644 2.427887 2.427943 0.000000 16 O 6.829674 5.254664 3.416816 2.704983 1.446454 17 O 6.829600 5.254579 2.704962 3.416861 1.446454 18 H 5.900277 5.329973 4.038783 1.749993 2.427921 19 H 4.977416 2.870035 1.749981 4.038715 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490607 0.000000 18 H 3.416933 2.704875 0.000000 19 H 2.704843 3.416927 4.401521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 0.000005 2 6 0 0.698721 0.709887 -0.000197 3 6 0 1.903521 1.408868 -0.000456 4 6 0 3.112618 0.697707 -0.000490 5 6 0 3.112597 -0.697756 -0.000258 6 6 0 1.903477 -1.408879 -0.000013 7 6 0 -0.647483 -1.349770 0.000173 8 6 0 -0.647437 1.349834 -0.000056 9 1 0 1.909184 2.497380 -0.000630 10 1 0 4.055933 1.242793 -0.000697 11 1 0 4.055894 -1.242871 -0.000269 12 1 0 1.909107 -2.497390 0.000160 13 1 0 -0.782042 -2.019363 0.875164 14 1 0 -0.782245 2.019359 -0.875045 15 16 0 -1.807397 -0.000014 0.000226 16 8 0 -2.543408 -0.000143 -1.244971 17 8 0 -2.543049 0.000147 1.245636 18 1 0 -0.781948 2.019420 0.874947 19 1 0 -0.782175 -2.019356 -0.874817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320358454206 -1.341431395716 0.000008572524 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 1.320391824661 1.341491979042 -0.000371679467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.597133210945 2.662374407960 -0.000861879833 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 5.881995602200 1.318475047941 -0.000925859200 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 5.881955402119 -1.318567132464 -0.000488348201 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 3.597049868454 -2.662394686828 -0.000025204719 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223565084680 -2.550694757664 0.000327506129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223478229167 2.550817318615 -0.000104934508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.607834886756 4.719363846843 -0.001190440999 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664602416353 2.348537497486 -0.001316671863 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 H11 Shell 11 S 6 bf 35 - 35 7.664529199320 -2.348685714178 -0.000509176251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607690176734 -4.719383478467 0.000302712026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.477845799898 -3.816042953275 1.653819785925 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 -1.478228438000 3.816036142932 -1.653595987745 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 -3.415485422998 -0.000026944521 0.000427836927 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 -4.806345358306 -0.000270900758 -2.352654004424 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 -4.805666906289 0.000278293739 2.353910149331 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 -1.477667894013 3.816151471376 1.653411098432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.478095954947 -3.816029529553 -1.653164905963 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419009734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\CT_exo_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644418468 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00001 -0.23074 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 -0.00001 -0.04595 -0.20383 4 1PZ 0.00000 -0.00002 -0.01280 -0.00001 0.00002 5 2 C 1S 0.19686 0.37311 -0.00001 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 -0.00001 0.04597 -0.20381 8 1PZ 0.00002 0.00000 -0.01280 -0.00003 0.00003 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00001 0.00002 -0.00267 -0.00001 -0.00001 13 4 C 1S 0.03553 0.31608 0.00000 0.35831 -0.15471 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11329 16 1PZ 0.00000 0.00002 -0.00056 0.00002 0.00001 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15476 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00000 -0.00056 -0.00001 0.00003 21 6 C 1S 0.06658 0.33447 0.00001 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 -0.00002 -0.00267 -0.00002 0.00000 25 7 C 1S 0.24838 0.08765 0.00002 -0.28053 0.30520 26 1PX -0.03796 0.09855 -0.00001 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00000 -0.00001 -0.05003 0.00002 0.00000 29 8 C 1S 0.24834 0.08766 -0.00002 -0.28047 -0.30524 30 1PX -0.03795 0.09854 -0.00001 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00002 -0.00001 -0.05002 0.00000 0.00001 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13348 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 -0.02105 -0.09924 0.13856 38 14 H 1S 0.08542 0.02944 0.02104 -0.09921 -0.13857 39 15 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 40 1PX -0.05353 0.13031 -0.00007 -0.25449 0.00000 41 1PY -0.00001 0.00000 -0.00006 0.00002 -0.12063 42 1PZ 0.00001 -0.00002 -0.45509 0.00004 0.00003 43 1D 0 0.04023 -0.02975 -0.00002 0.04988 0.00000 44 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 45 1D-1 0.00001 -0.00001 0.00000 0.00001 0.00000 46 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 47 1D-2 0.00000 0.00000 0.00001 0.00000 -0.01982 48 16 O 1S 0.32687 -0.17506 0.58721 0.24985 -0.00002 49 1PX 0.12048 -0.03547 0.13615 0.01076 0.00000 50 1PY 0.00002 -0.00001 0.00001 0.00002 -0.02790 51 1PZ 0.20530 -0.09330 0.15664 0.09954 0.00000 52 17 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00002 53 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 54 1PY -0.00003 0.00001 0.00002 -0.00001 -0.02791 55 1PZ -0.20534 0.09331 0.15667 -0.09954 0.00000 56 18 H 1S 0.08543 0.02944 -0.02106 -0.09922 -0.13857 57 19 H 1S 0.08544 0.02945 0.02107 -0.09924 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 0.09842 4 1PZ 0.00001 0.00003 0.00004 0.00002 -0.00002 5 2 C 1S -0.05241 -0.22479 -0.20026 -0.24564 -0.06345 6 1PX 0.17195 -0.19159 0.07540 -0.09783 0.11080 7 1PY -0.03494 0.05657 0.31934 -0.15736 -0.09845 8 1PZ -0.00003 0.00002 -0.00005 0.00004 -0.00001 9 3 C 1S 0.29576 -0.16100 0.30726 -0.07704 0.08785 10 1PX 0.13183 0.17524 0.02075 0.32337 0.06191 11 1PY -0.00993 0.02233 0.18924 0.00595 -0.02917 12 1PZ -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 13 4 C 1S 0.24110 0.32271 -0.09255 0.28174 -0.06357 14 1PX -0.06915 0.14483 -0.11893 0.05297 -0.14098 15 1PY 0.16972 -0.12264 0.19264 0.18948 0.07432 16 1PZ -0.00002 0.00000 -0.00002 -0.00004 0.00000 17 5 C 1S -0.24094 0.32282 -0.09253 -0.28173 -0.06362 18 1PX 0.06921 0.14481 -0.11893 -0.05294 -0.14100 19 1PY 0.16977 0.12256 -0.19265 0.18948 -0.07428 20 1PZ -0.00004 -0.00004 0.00004 -0.00003 0.00003 21 6 C 1S -0.29581 -0.16089 0.30726 0.07704 0.08788 22 1PX -0.13175 0.17531 0.02077 -0.32337 0.06186 23 1PY -0.00994 -0.02233 -0.18925 0.00593 0.02917 24 1PZ 0.00001 -0.00002 0.00003 0.00003 -0.00001 25 7 C 1S 0.38426 0.24458 0.16189 -0.17533 -0.14986 26 1PX -0.02070 -0.09930 -0.06454 0.21003 -0.18799 27 1PY -0.02815 0.01704 -0.16517 0.04851 0.22166 28 1PZ 0.00000 0.00001 0.00002 -0.00002 0.00001 29 8 C 1S -0.38418 0.24476 0.16190 0.17539 -0.14982 30 1PX 0.02064 -0.09929 -0.06451 -0.20999 -0.18800 31 1PY -0.02814 -0.01702 0.16516 0.04856 -0.22160 32 1PZ 0.00000 0.00002 -0.00001 0.00003 0.00004 33 9 H 1S 0.12772 -0.05774 0.25062 -0.02943 0.02046 34 10 H 1S 0.12171 0.18145 -0.04447 0.21195 -0.08161 35 11 H 1S -0.12163 0.18151 -0.04445 -0.21193 -0.08166 36 12 H 1S -0.12774 -0.05769 0.25062 0.02945 0.02047 37 13 H 1S 0.17972 0.10673 0.13445 -0.11080 -0.13511 38 14 H 1S -0.17969 0.10682 0.13444 0.11084 -0.13507 39 15 S 1S 0.00003 0.12759 0.02468 -0.00003 0.39216 40 1PX 0.00005 0.20990 0.00839 -0.00001 0.12886 41 1PY -0.20766 0.00003 -0.00001 0.20991 0.00001 42 1PZ 0.00003 -0.00003 0.00000 -0.00002 -0.00002 43 1D 0 -0.00001 -0.04120 -0.00724 0.00000 -0.01802 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 46 1D+2 -0.00001 -0.02026 -0.01691 0.00000 -0.00974 47 1D-2 -0.03247 0.00000 0.00000 0.02232 0.00000 48 16 O 1S -0.00007 -0.22328 -0.05095 0.00004 -0.38925 49 1PX 0.00001 0.03442 0.00708 -0.00001 0.13489 50 1PY -0.05633 0.00001 0.00000 0.08288 0.00002 51 1PZ -0.00001 -0.03049 0.00386 -0.00002 0.16295 52 17 O 1S -0.00005 -0.22327 -0.05095 0.00002 -0.38925 53 1PX 0.00001 0.03443 0.00708 0.00000 0.13484 54 1PY -0.05633 0.00002 0.00000 0.08288 -0.00002 55 1PZ 0.00001 0.03048 -0.00387 0.00000 -0.16299 56 18 H 1S -0.17968 0.10682 0.13443 0.11084 -0.13506 57 19 H 1S 0.17972 0.10673 0.13443 -0.11079 -0.13511 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 1 1 C 1S -0.06700 0.18957 0.00036 -0.09018 0.10919 2 1PX 0.20891 -0.16501 0.00014 -0.14142 0.15255 3 1PY -0.02632 -0.08502 -0.00040 0.18000 -0.01099 4 1PZ -0.00002 -0.00025 0.27412 0.00051 0.00001 5 2 C 1S -0.06699 -0.18959 -0.00002 -0.09017 -0.10919 6 1PX 0.20889 0.16499 0.00046 -0.14144 -0.15249 7 1PY 0.02632 -0.08503 0.00030 -0.17999 -0.01092 8 1PZ -0.00003 -0.00029 0.27410 0.00057 0.00002 9 3 C 1S -0.07109 0.18965 0.00013 0.02946 -0.02297 10 1PX -0.06008 -0.00752 -0.00061 0.33089 0.04605 11 1PY -0.29964 0.21545 0.00035 -0.06090 0.37239 12 1PZ 0.00006 -0.00017 0.14020 0.00024 -0.00007 13 4 C 1S -0.02054 -0.19512 -0.00019 -0.00062 -0.05047 14 1PX -0.23825 -0.16070 0.00045 -0.31847 0.12739 15 1PY -0.24098 -0.10150 -0.00038 0.15407 0.00216 16 1PZ 0.00007 -0.00004 0.08116 0.00017 -0.00001 17 5 C 1S -0.02055 0.19512 0.00020 -0.00065 0.05046 18 1PX -0.23826 0.16063 0.00078 -0.31849 -0.12732 19 1PY 0.24100 -0.10151 0.00021 -0.15404 0.00221 20 1PZ -0.00001 -0.00008 0.08116 0.00022 0.00002 21 6 C 1S -0.07107 -0.18964 -0.00025 0.02948 0.02298 22 1PX -0.06008 0.00757 -0.00062 0.33089 -0.04613 23 1PY 0.29964 0.21548 0.00013 0.06087 0.37238 24 1PZ -0.00004 -0.00018 0.14021 0.00022 -0.00004 25 7 C 1S 0.09127 0.03135 -0.00007 0.05934 -0.02797 26 1PX -0.15565 0.31268 0.00048 -0.07531 -0.16514 27 1PY -0.23939 0.08053 -0.00013 0.12280 0.22433 28 1PZ 0.00003 -0.00049 0.45638 0.00083 0.00004 29 8 C 1S 0.09128 -0.03133 -0.00015 0.05934 0.02797 30 1PX -0.15563 -0.31268 -0.00008 -0.07527 0.16509 31 1PY 0.23938 0.08052 0.00035 -0.12276 0.22428 32 1PZ 0.00000 -0.00040 0.45629 0.00092 -0.00011 33 9 H 1S -0.22660 0.24483 0.00030 -0.02658 0.25619 34 10 H 1S -0.22358 -0.22932 0.00002 -0.13597 0.05273 35 11 H 1S -0.22359 0.22928 0.00049 -0.13600 -0.05271 36 12 H 1S -0.22660 -0.24485 -0.00020 -0.02655 -0.25618 37 13 H 1S 0.14233 -0.04380 0.22773 -0.01191 -0.08979 38 14 H 1S 0.14233 0.04380 -0.22764 -0.01275 0.08982 39 15 S 1S 0.00390 0.00000 0.00018 -0.09684 0.00000 40 1PX -0.05862 0.00001 -0.00040 0.22278 0.00004 41 1PY -0.00001 0.22112 0.00021 -0.00003 -0.34385 42 1PZ 0.00001 -0.00018 0.16721 0.00029 0.00002 43 1D 0 -0.00335 0.00000 0.00003 -0.01830 0.00000 44 1D+1 0.00000 -0.00002 0.02432 0.00004 0.00000 45 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 1D+2 -0.02080 0.00000 0.00004 -0.01946 0.00000 47 1D-2 0.00000 -0.00587 0.00000 0.00000 -0.00290 48 16 O 1S -0.04984 -0.00017 0.18756 0.21712 0.00001 49 1PX -0.00500 0.00016 -0.17048 -0.00498 0.00002 50 1PY -0.00001 0.16415 0.00015 -0.00006 -0.28737 51 1PZ 0.03612 0.00005 -0.08873 -0.28231 -0.00001 52 17 O 1S -0.04984 0.00018 -0.18838 0.21641 0.00004 53 1PX -0.00502 -0.00015 0.17047 -0.00424 -0.00001 54 1PY -0.00001 0.16415 0.00013 0.00002 -0.28738 55 1PZ -0.03611 0.00006 -0.08985 0.28197 0.00010 56 18 H 1S 0.14231 0.04335 0.22779 -0.01185 0.08974 57 19 H 1S 0.14231 -0.04334 -0.22779 -0.01273 -0.08982 16 17 18 19 20 O O O O O Eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 1 1 C 1S 0.00000 0.06424 0.04973 -0.00445 0.00001 2 1PX 0.00003 0.03068 -0.21018 -0.29185 -0.00009 3 1PY -0.00002 0.32014 -0.02252 -0.10370 -0.00002 4 1PZ -0.12912 -0.00005 0.00002 -0.00004 0.19567 5 2 C 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772889 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772904 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555936 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924138 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772900 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772885 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227111 14 H 0.227096 15 S 2.444064 16 O -0.924138 17 O -0.924137 18 H 0.227100 19 H 0.227115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342769 8 C -0.342769 15 S 2.444064 16 O -0.924138 17 O -0.924137 APT charges: 1 1 C 0.135286 2 C 0.135287 3 C -0.190288 4 C -0.187294 5 C -0.187323 6 C -0.190270 7 C -1.152421 8 C -1.152339 9 H 0.187801 10 H 0.190333 11 H 0.190333 12 H 0.187798 13 H 0.271815 14 H 0.271792 15 S 3.461213 16 O -1.257619 17 O -1.257619 18 H 0.271791 19 H 0.271810 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135286 2 C 0.135287 3 C -0.002486 4 C 0.003039 5 C 0.003010 6 C -0.002472 7 C -0.608796 8 C -0.608756 15 S 3.461213 16 O -1.257619 17 O -1.257619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419009734D+02 E-N=-6.097276827226D+02 KE=-3.445552906156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119273 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645344 -0.624191 12 O -0.598435 -0.585386 13 O -0.595668 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539028 -0.473859 18 O -0.534166 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459263 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406529 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172398 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174934 42 V 0.164828 -0.184040 43 V 0.169576 -0.270395 44 V 0.172263 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257951 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552906156D+01 Exact polarizability: 112.898 0.001 89.476 -0.008 -0.006 42.426 Approx polarizability: 83.539 0.001 79.048 -0.005 -0.006 32.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1336 -0.0320 -0.0094 3.3876 5.2019 7.3999 Low frequencies --- 51.9492 127.9481 230.8943 Diagonal vibrational polarizability: 47.8053608 41.0322472 107.6681345 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.9489 127.9480 230.8943 Red. masses -- 5.0515 3.8516 3.5094 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7773 0.0000 12.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4757 298.7534 299.3518 Red. masses -- 3.2576 10.8253 5.8792 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0901 20.9586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0295 403.9691 450.0477 Red. masses -- 2.6802 2.5567 6.7343 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9629 14.1946 151.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2795 495.9049 535.1535 Red. masses -- 2.3522 12.6060 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6558 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 19 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9213 638.1502 796.7934 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0120 0.0000 43.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.5918 824.5892 849.8784 Red. masses -- 4.5387 5.8586 6.3809 Frc consts -- 1.7012 2.3471 2.7155 IR Inten -- 38.4723 12.0195 198.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.7848 884.6584 900.2488 Red. masses -- 1.4871 2.9424 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6397 61.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.3873 956.6090 983.7609 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9400 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 19 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.5076 1035.9845 1052.3208 Red. masses -- 15.6369 1.2138 1.1911 Frc consts -- 9.7458 0.7676 0.7771 IR Inten -- 439.1691 93.2231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 14 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.5713 1136.7773 1146.3788 Red. masses -- 3.4614 1.4848 1.5253 Frc consts -- 2.3637 1.1305 1.1811 IR Inten -- 76.2370 15.7716 7.7189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.48 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.39 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.39 0.00 0.27 0.48 0.00 12 1 -0.48 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 -0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6364 1204.2379 1209.0689 Red. masses -- 6.3940 1.1299 1.1619 Frc consts -- 5.2957 0.9654 1.0007 IR Inten -- 627.6711 131.4957 29.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 13 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 14 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 19 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.1737 1232.5642 1246.1564 Red. masses -- 1.1983 1.2307 1.3671 Frc consts -- 1.0494 1.1016 1.2508 IR Inten -- 55.0240 116.5732 295.9632 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.04 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.04 0.04 0.00 13 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.40 -0.09 -0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.40 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.40 0.09 -0.15 19 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 -0.40 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.1490 1288.7165 1374.6552 Red. masses -- 1.9373 1.5775 3.9632 Frc consts -- 1.8011 1.5436 4.4125 IR Inten -- 51.8776 0.2370 57.7253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1497.8049 1518.6018 1642.2198 Red. masses -- 5.1410 5.6006 10.3244 Frc consts -- 6.7953 7.6097 16.4050 IR Inten -- 6.1573 78.3307 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.4506 2657.5047 2658.8074 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4331 4.5107 4.5205 IR Inten -- 2.6808 0.0425 326.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 8 6 0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 0.07 0.32 -0.37 14 1 -0.03 -0.02 -0.03 0.07 -0.32 0.37 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 -0.07 0.32 0.37 0.07 -0.32 -0.38 19 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.37 46 47 48 A A A Frequencies -- 2739.9342 2745.2823 2746.9812 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7530 IR Inten -- 265.5100 24.1816 4.6921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 14 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.07 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.5855 2758.0185 2767.3006 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3101 331.7622 82.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.080452670.552023008.27358 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 0.00013 Z -0.00012 -0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67579 0.59993 Zero-point vibrational energy 357590.8 (Joules/Mol) 85.46626 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.74 184.09 332.21 379.08 429.84 (Kelvin) 430.70 467.64 581.22 647.52 655.04 713.50 769.97 844.45 918.15 1146.41 1147.56 1186.40 1222.78 1258.62 1272.82 1295.26 1314.16 1376.35 1415.41 1479.79 1490.55 1514.05 1548.94 1635.57 1649.38 1705.86 1732.63 1739.58 1754.12 1773.38 1792.94 1807.32 1854.17 1977.82 2155.00 2184.93 2362.79 2389.02 3823.55 3825.43 3942.15 3949.84 3952.29 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.315 Vibration 1 0.596 1.977 4.742 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175662D-46 -46.755323 -107.658110 Total V=0 0.779483D+16 15.891807 36.592237 Vib (Bot) 0.239322D-60 -60.621017 -139.585049 Vib (Bot) 1 0.397858D+01 0.599729 1.380926 Vib (Bot) 2 0.159416D+01 0.202532 0.466346 Vib (Bot) 3 0.852690D+00 -0.069209 -0.159359 Vib (Bot) 4 0.735923D+00 -0.133167 -0.306629 Vib (Bot) 5 0.637014D+00 -0.195851 -0.450964 Vib (Bot) 6 0.635527D+00 -0.196866 -0.453301 Vib (Bot) 7 0.576607D+00 -0.239120 -0.550595 Vib (Bot) 8 0.439927D+00 -0.356619 -0.821146 Vib (Bot) 9 0.381028D+00 -0.419043 -0.964883 Vib (Bot) 10 0.375045D+00 -0.425916 -0.980708 Vib (Bot) 11 0.332623D+00 -0.478047 -1.100745 Vib (Bot) 12 0.297410D+00 -0.526644 -1.212643 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355464 Vib (V=0) 0.106197D+03 2.026113 4.665298 Vib (V=0) 1 0.450988D+01 0.654165 1.506271 Vib (V=0) 2 0.217073D+01 0.336606 0.775064 Vib (V=0) 3 0.148847D+01 0.172741 0.397751 Vib (V=0) 4 0.138971D+01 0.142924 0.329095 Vib (V=0) 5 0.130981D+01 0.117207 0.269879 Vib (V=0) 6 0.130864D+01 0.116819 0.268986 Vib (V=0) 7 0.126320D+01 0.101472 0.233649 Vib (V=0) 8 0.116599D+01 0.066693 0.153566 Vib (V=0) 9 0.112864D+01 0.052554 0.121009 Vib (V=0) 10 0.112503D+01 0.051163 0.117807 Vib (V=0) 11 0.110053D+01 0.041603 0.095793 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857391D+06 5.933179 13.661650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240320 -0.000109324 0.000000472 2 6 -0.000240312 -0.000106616 -0.000000461 3 6 0.000046341 0.000197321 -0.000000097 4 6 0.000151049 -0.000122065 0.000000205 5 6 -0.000151154 -0.000122229 -0.000000190 6 6 -0.000045941 0.000198022 0.000000128 7 6 0.000077519 -0.000156624 0.000003479 8 6 -0.000109857 -0.000183354 -0.000003474 9 1 -0.000045012 -0.000000226 -0.000000213 10 1 -0.000034314 -0.000024719 -0.000000151 11 1 0.000034329 -0.000024676 0.000000118 12 1 0.000044965 -0.000000365 0.000000230 13 1 0.000041717 0.000085732 0.000000373 14 1 -0.000040154 0.000086096 0.000000131 15 16 0.000029836 0.000023519 0.000000000 16 8 0.000001155 0.000045993 0.000007687 17 8 -0.000001906 0.000045875 -0.000007612 18 1 -0.000038788 0.000084089 0.000002962 19 1 0.000040207 0.000083551 -0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240320 RMS 0.000086013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247811 RMS 0.000046628 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21584 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28304 0.28525 0.36952 0.39074 0.46340 Eigenvalues --- 0.46667 0.51548 0.52341 0.53816 0.54535 Eigenvalues --- 0.68753 Angle between quadratic step and forces= 42.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040266 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00105 -0.00105 2.68187 R2 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R3 2.81671 -0.00009 0.00000 0.00003 0.00003 2.81674 R4 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R5 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R6 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R7 2.05702 -0.00005 0.00000 -0.00019 -0.00019 2.05683 R8 2.63704 0.00005 0.00000 0.00062 0.00062 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00019 -0.00019 2.05683 R13 2.09757 -0.00004 0.00000 -0.00010 -0.00010 2.09747 R14 3.36310 -0.00009 0.00000 -0.00031 -0.00031 3.36278 R15 2.09759 -0.00004 0.00000 -0.00012 -0.00012 2.09747 R16 2.09755 -0.00003 0.00000 -0.00008 -0.00008 2.09747 R17 3.36329 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R18 2.09757 -0.00004 0.00000 -0.00010 -0.00010 2.09747 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 A1 2.09653 0.00002 0.00000 0.00017 0.00017 2.09669 A2 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A3 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A4 2.09651 0.00002 0.00000 0.00018 0.00018 2.09669 A5 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A6 2.17212 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A7 2.08421 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A8 2.10171 0.00002 0.00000 -0.00012 -0.00012 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08420 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A17 2.10171 0.00002 0.00000 -0.00013 -0.00013 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.94825 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A20 1.83696 0.00004 0.00000 0.00012 0.00012 1.83707 A21 1.94817 -0.00006 0.00000 -0.00085 -0.00085 1.94732 A22 1.95895 0.00003 0.00000 0.00044 0.00044 1.95940 A23 1.81603 0.00002 0.00000 0.00070 0.00070 1.81673 A24 1.95891 0.00003 0.00000 0.00048 0.00048 1.95940 A25 1.94829 -0.00006 0.00000 -0.00097 -0.00097 1.94732 A26 1.83691 0.00004 0.00000 0.00016 0.00016 1.83707 A27 1.94821 -0.00006 0.00000 -0.00089 -0.00089 1.94732 A28 1.95892 0.00003 0.00000 0.00048 0.00048 1.95940 A29 1.81608 0.00003 0.00000 0.00066 0.00066 1.81673 A30 1.95888 0.00003 0.00000 0.00052 0.00052 1.95940 A31 1.72181 -0.00008 0.00000 -0.00023 -0.00023 1.72158 A32 1.90874 0.00001 0.00000 -0.00007 -0.00007 1.90867 A33 1.90878 0.00001 0.00000 -0.00011 -0.00011 1.90867 A34 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A35 1.90871 0.00001 0.00000 -0.00004 -0.00004 1.90867 A36 2.07421 0.00002 0.00000 0.00042 0.00042 2.07463 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D3 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D4 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D8 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D9 -2.12961 -0.00002 0.00000 0.00002 0.00002 -2.12959 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 2.12931 0.00002 0.00000 0.00028 0.00028 2.12959 D12 1.01202 -0.00002 0.00000 -0.00002 -0.00002 1.01201 D13 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D14 -1.01225 0.00002 0.00000 0.00024 0.00024 -1.01201 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D17 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D18 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D19 -2.12952 -0.00002 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D21 2.12930 0.00002 0.00000 0.00029 0.00029 2.12959 D22 1.01211 -0.00002 0.00000 -0.00011 -0.00011 1.01201 D23 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 -1.01225 0.00002 0.00000 0.00025 0.00025 -1.01201 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D38 1.99217 -0.00002 0.00000 -0.00028 -0.00028 1.99189 D39 -1.99203 0.00002 0.00000 0.00013 0.00013 -1.99189 D40 2.12262 -0.00003 0.00000 -0.00087 -0.00087 2.12175 D41 -2.16845 -0.00006 0.00000 -0.00109 -0.00109 -2.16954 D42 0.13054 -0.00001 0.00000 -0.00068 -0.00068 0.12985 D43 -2.12238 0.00003 0.00000 0.00063 0.00063 -2.12175 D44 -0.13026 0.00001 0.00000 0.00041 0.00041 -0.12985 D45 2.16872 0.00005 0.00000 0.00082 0.00082 2.16954 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.99210 0.00002 0.00000 0.00021 0.00021 -1.99189 D48 1.99214 -0.00002 0.00000 -0.00024 -0.00024 1.99189 D49 2.12255 -0.00003 0.00000 -0.00081 -0.00081 2.12175 D50 0.13045 -0.00001 0.00000 -0.00060 -0.00060 0.12985 D51 -2.16850 -0.00006 0.00000 -0.00105 -0.00105 -2.16954 D52 -2.12243 0.00003 0.00000 0.00069 0.00069 -2.12175 D53 2.16865 0.00005 0.00000 0.00089 0.00089 2.16954 D54 -0.13030 0.00001 0.00000 0.00045 0.00045 -0.12985 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-7.833993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = -0.0001 ! ! R15 R(7,19) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.516 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6268 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2499 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.622 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2398 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0511 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2374 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.6286 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.2475 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.6241 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2378 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0537 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2354 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3626 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3652 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3638 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3612 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0043 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0043 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0012 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0037 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0037 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0177 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0059 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 122.0002 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9846 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0036 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -57.9974 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0011 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0037 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0036 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0124 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0036 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 121.9998 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9899 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0013 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9979 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0005 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.001 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.001 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0009 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0004 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9998 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0032 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.143 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1347 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) 121.6171 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -124.2431 -DE/DX = -0.0001 ! ! D42 D(13,7,15,17) 7.4792 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) -121.6034 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -7.4636 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 124.2587 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 0.0 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1389 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.141 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6134 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4744 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2457 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -121.6065 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.2545 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:13:32 2018.