Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039072/Gau-110174.inp" -scrdir="/home/scan-user-1/run/10039072/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 110175. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.369785.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.44578 0. 0. C 2.14447 1.19044 0. C 1.41797 2.39293 0.00013 C 0.02801 2.39293 0.00025 C -0.69854 1.19046 0.00025 H 3.24325 1.20697 -0.00015 H 1.96394 3.34817 0.00015 H -0.518 3.34814 0.00049 H -1.7973 1.20716 0.00045 S 0.72262 -2.2052 -0.00032 O 0.71931 -2.90718 -1.20688 O 0.72549 -2.9076 1.20599 C 1.87276 -1.39356 -0.00014 H 2.4515 -1.60971 -0.87378 H 2.45316 -1.60511 0.87352 C -0.427 -1.39372 -0.00023 H -1.00565 -1.61027 0.87337 H -1.00738 -1.60519 -0.87393 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(1,17) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,14) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.3959 estimate D2E/DX2 ! ! R14 R(11,13) 1.3959 estimate D2E/DX2 ! ! R15 R(11,14) 1.4077 estimate D2E/DX2 ! ! R16 R(11,17) 1.4072 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,17) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,17) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,14) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,14) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,13) 119.5981 estimate D2E/DX2 ! ! A20 A(12,11,14) 106.9776 estimate D2E/DX2 ! ! A21 A(12,11,17) 106.7455 estimate D2E/DX2 ! ! A22 A(13,11,14) 106.7585 estimate D2E/DX2 ! ! A23 A(13,11,17) 106.9654 estimate D2E/DX2 ! ! A24 A(14,11,17) 109.5728 estimate D2E/DX2 ! ! A25 A(2,14,11) 108.1756 estimate D2E/DX2 ! ! A26 A(2,14,15) 110.5899 estimate D2E/DX2 ! ! A27 A(2,14,16) 110.3565 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.9864 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.2261 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,11) 108.183 estimate D2E/DX2 ! ! A32 A(1,17,18) 110.5971 estimate D2E/DX2 ! ! A33 A(1,17,19) 110.3641 estimate D2E/DX2 ! ! A34 A(11,17,18) 108.9753 estimate D2E/DX2 ! ! A35 A(11,17,19) 109.2145 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9938 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(17,1,2,14) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(17,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,17,11) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 119.2807 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -119.4318 estimate D2E/DX2 ! ! D12 D(6,1,17,11) -179.9951 estimate D2E/DX2 ! ! D13 D(6,1,17,18) -60.7162 estimate D2E/DX2 ! ! D14 D(6,1,17,19) 60.5713 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(14,2,3,7) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 119.2878 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -119.4345 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -60.7053 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 60.5724 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(12,11,14,2) 115.3551 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -4.9365 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -124.4958 estimate D2E/DX2 ! ! D40 D(13,11,14,2) -115.5017 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 124.2067 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 4.6473 estimate D2E/DX2 ! ! D43 D(17,11,14,2) -0.003 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -120.2946 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 120.146 estimate D2E/DX2 ! ! D46 D(12,11,17,1) -115.5053 estimate D2E/DX2 ! ! D47 D(12,11,17,18) 124.1965 estimate D2E/DX2 ! ! D48 D(12,11,17,19) 4.6507 estimate D2E/DX2 ! ! D49 D(13,11,17,1) 115.3676 estimate D2E/DX2 ! ! D50 D(13,11,17,18) -4.9306 estimate D2E/DX2 ! ! D51 D(13,11,17,19) -124.4764 estimate D2E/DX2 ! ! D52 D(14,11,17,1) 0.0008 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -120.2974 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 120.1568 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 0.000000 0.000000 0.000000 2 6 0 1.445779 0.000000 0.000000 3 6 0 2.144467 1.190440 0.000000 4 6 0 1.417972 2.392928 0.000130 5 6 0 0.028009 2.392927 0.000247 6 6 0 -0.698541 1.190462 0.000252 7 1 0 3.243254 1.206973 -0.000147 8 1 0 1.963939 3.348170 0.000150 9 1 0 -0.517996 3.348136 0.000485 10 1 0 -1.797303 1.207164 0.000454 11 16 0 0.722621 -2.205199 -0.000322 12 8 0 0.719314 -2.907181 -1.206876 13 8 0 0.725487 -2.907600 1.205994 14 6 0 1.872756 -1.393559 -0.000143 15 1 0 2.451498 -1.609708 -0.873778 16 1 0 2.453156 -1.605107 0.873518 17 6 0 -0.427004 -1.393719 -0.000230 18 1 0 -1.005654 -1.610268 0.873366 19 1 0 -1.007376 -1.605189 -0.873928 --------------------------------------------------------------------- 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 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.320578 2.320746 3.681306 4.650407 4.650296 12 O 3.228879 3.230480 4.503122 5.480524 5.479616 13 O 3.230308 3.229146 4.501318 5.479895 5.480501 14 C 2.334357 1.457503 2.598245 3.813701 4.211955 15 H 3.060145 2.089526 2.949336 4.225279 4.760074 16 H 3.058983 2.086674 2.945065 4.221220 4.756912 17 C 1.457664 2.334474 3.645592 4.212200 3.813886 18 H 2.089754 3.060270 4.304648 4.760471 4.225679 19 H 2.086909 3.059143 4.302721 4.757230 4.221509 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.681062 4.242229 5.690411 5.690225 4.241962 12 O 4.500905 4.975211 6.491180 6.489811 4.971804 13 O 4.502864 4.972288 6.490184 6.491051 4.974845 14 C 3.645371 2.939563 4.742606 5.310308 4.498121 15 H 4.304373 3.053490 5.057867 5.844865 5.172171 16 H 4.302440 3.048826 5.053420 5.841622 5.170832 17 C 2.598408 4.498266 5.310567 4.742728 2.939781 18 H 2.949701 5.172339 5.845263 5.058211 3.053949 19 H 2.945375 5.171036 5.841960 5.053664 3.049239 11 12 13 14 15 11 S 0.000000 12 O 1.395909 0.000000 13 O 1.395913 2.412878 0.000000 14 C 1.407683 2.253372 2.250181 0.000000 15 H 2.026462 2.189715 2.998181 1.070000 0.000000 16 H 2.029398 3.004936 2.189034 1.070000 1.747303 17 C 1.407174 2.249579 2.252787 2.299760 3.015876 18 H 2.025885 2.997483 2.188735 3.015829 3.873553 19 H 2.028815 2.188035 3.004191 3.017192 3.458877 16 17 18 19 16 H 0.000000 17 C 3.017191 0.000000 18 H 3.458813 1.070000 0.000000 19 H 3.876706 1.070000 1.747303 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 0.600408 -0.722858 -0.000846 2 6 0 0.600601 0.722920 0.000748 3 6 0 1.791134 1.421449 0.001658 4 6 0 2.993525 0.694795 0.000868 5 6 0 2.993339 -0.695167 -0.000781 6 6 0 1.790777 -1.421557 -0.001729 7 1 0 1.807813 2.520233 0.003018 8 1 0 3.948840 1.240634 0.001562 9 1 0 3.948475 -1.241299 -0.001509 10 1 0 1.807333 -2.520320 -0.003140 11 16 0 -1.604695 0.000056 0.000014 12 8 0 -2.306819 -0.004487 1.206481 13 8 0 -2.306954 0.004346 -1.206381 14 6 0 -0.792901 1.150083 0.001198 15 1 0 -1.009076 1.727890 0.875445 16 1 0 -1.004270 1.731473 -0.871848 17 6 0 -0.793368 -1.149676 -0.001251 18 1 0 -1.009891 -1.727334 -0.875510 19 1 0 -1.005018 -1.730983 0.871782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7773345 0.7659860 0.6806761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134607028176 -1.366003109385 -0.001599228721 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 1.134970796106 1.366121564545 0.001413005704 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 3.384752132957 2.686149908445 0.003132818904 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 5.656942332941 1.312971590386 0.001640317594 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 5.656590744964 -1.313675950738 -0.001476724019 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 3.384078442564 -2.686352772752 -0.003266703380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.416271404324 4.762550666289 0.005703564260 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.462225448589 2.344458524179 0.002951964350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.461536800420 -2.345715306763 -0.002852133454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.415364236741 -4.762714543172 -0.005933957781 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.032433339729 0.000106548535 0.000025560208 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 O12 Shell 12 SP 6 bf 38 - 41 -4.359255381013 -0.008479587804 2.279918241508 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 O13 Shell 13 SP 6 bf 42 - 45 -4.359510921830 0.008211987350 -2.279729852951 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.498366623793 2.173341334218 0.002263644941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -1.906877016313 3.265238644649 1.654350711846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.897794422395 3.272010296391 -1.647553357184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.499247634715 -2.172572698230 -0.002363461081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.908417195905 -3.264187390210 -1.654474169064 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 -1.899208712247 -3.271084063244 1.647429285592 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 354.2444729672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.167406505418 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.34713 -1.13711 -1.05778 -1.05207 -1.04421 Alpha occ. eigenvalues -- -0.96874 -0.90930 -0.80139 -0.79381 -0.71210 Alpha occ. eigenvalues -- -0.66396 -0.64585 -0.62678 -0.59702 -0.59209 Alpha occ. eigenvalues -- -0.57037 -0.54889 -0.53522 -0.51559 -0.50739 Alpha occ. eigenvalues -- -0.49116 -0.46968 -0.46734 -0.42323 -0.40558 Alpha occ. eigenvalues -- -0.40322 -0.39951 -0.38550 -0.37135 Alpha virt. eigenvalues -- -0.02218 -0.01872 0.06402 0.07618 0.09030 Alpha virt. eigenvalues -- 0.12453 0.12637 0.14155 0.14931 0.14992 Alpha virt. eigenvalues -- 0.15086 0.15976 0.16045 0.16949 0.17548 Alpha virt. eigenvalues -- 0.18430 0.18896 0.19516 0.19795 0.19953 Alpha virt. eigenvalues -- 0.21081 0.22332 0.22625 0.47647 0.47812 Alpha virt. eigenvalues -- 0.48183 0.49474 0.50010 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.34713 -1.13711 -1.05778 -1.05207 -1.04421 1 1 C 1S 0.20522 0.37496 -0.23878 -0.16297 -0.00513 2 1PX -0.11772 0.10193 0.05916 0.16964 0.00093 3 1PY 0.05472 0.07054 0.15504 -0.04537 0.00329 4 1PZ 0.00007 0.00008 -0.00045 -0.00006 0.03168 5 2 C 1S 0.20516 0.37511 0.24049 -0.16018 0.00513 6 1PX -0.11768 0.10180 -0.06129 0.16902 -0.00093 7 1PY -0.05473 -0.07046 0.15455 0.04713 0.00330 8 1PZ -0.00007 -0.00008 -0.00045 0.00006 0.03167 9 3 C 1S 0.02917 0.32714 0.18958 0.16893 0.00456 10 1PX -0.03313 -0.02125 -0.06916 0.12695 -0.00140 11 1PY -0.01824 -0.13199 -0.00579 -0.05732 -0.00017 12 1PZ -0.00003 -0.00016 -0.00015 -0.00006 0.00672 13 4 C 1S 0.00406 0.30369 0.05207 0.35537 0.00143 14 1PX -0.00946 -0.11058 -0.03533 -0.04039 -0.00088 15 1PY -0.00296 -0.05855 0.04163 -0.07355 0.00107 16 1PZ 0.00000 -0.00008 0.00002 -0.00009 0.00145 17 5 C 1S 0.00406 0.30369 -0.05638 0.35469 -0.00143 18 1PX -0.00946 -0.11056 0.03590 -0.03993 0.00088 19 1PY 0.00297 0.05858 0.04074 0.07407 0.00107 20 1PZ 0.00000 0.00006 0.00002 0.00008 0.00145 21 6 C 1S 0.02918 0.32711 -0.19178 0.16662 -0.00456 22 1PX -0.03314 -0.02118 0.06769 0.12775 0.00140 23 1PY 0.01825 0.13200 -0.00655 0.05721 -0.00017 24 1PZ 0.00003 0.00017 -0.00015 0.00007 0.00672 25 7 H 1S 0.00822 0.08920 0.08303 0.04974 0.00198 26 8 H 1S -0.00111 0.08218 0.01933 0.12592 0.00055 27 9 H 1S -0.00111 0.08219 -0.02083 0.12567 -0.00055 28 10 H 1S 0.00822 0.08919 -0.08367 0.04875 -0.00198 29 11 S 1S 0.58255 -0.19033 -0.00085 0.19115 0.00000 30 1PX 0.09830 0.14638 0.00151 -0.28256 0.00002 31 1PY -0.00020 0.00018 0.32276 0.00179 0.00452 32 1PZ 0.00000 -0.00001 -0.00882 -0.00004 0.47903 33 1D 0 0.00049 -0.03023 -0.00032 0.06276 0.00001 34 1D+1 0.00000 0.00000 0.00186 0.00002 -0.09255 35 1D-1 -0.00014 0.00020 0.00000 -0.00039 -0.00003 36 1D+2 -0.00120 0.00076 -0.00004 0.01228 0.00000 37 1D-2 -0.00003 0.00002 0.05302 0.00031 0.00134 38 12 O 1S 0.17655 -0.17913 -0.01259 0.32197 0.55720 39 1PX 0.11034 -0.03813 -0.00327 0.03628 0.14740 40 1PY 0.00045 -0.00035 0.08813 0.00113 0.00234 41 1PZ -0.14503 0.10591 0.00426 -0.15912 -0.15786 42 13 O 1S 0.17654 -0.17914 0.00937 0.32211 -0.55718 43 1PX 0.11035 -0.03814 0.00292 0.03634 -0.14742 44 1PY -0.00052 0.00042 0.08814 -0.00011 0.00231 45 1PZ 0.14502 -0.10590 0.00267 0.15916 -0.15784 46 14 C 1S 0.37112 0.04976 0.46046 -0.16902 0.00868 47 1PX -0.04704 0.14080 0.00237 -0.13618 0.00048 48 1PY -0.16673 -0.00495 0.03515 0.02801 0.00071 49 1PZ -0.00017 -0.00004 -0.00235 0.00002 0.12770 50 15 H 1S 0.12612 0.00905 0.20771 -0.04717 0.06013 51 16 H 1S 0.12587 0.00937 0.20977 -0.04744 -0.05209 52 17 C 1S 0.37151 0.04927 -0.45833 -0.17414 -0.00869 53 1PX -0.04712 0.14088 -0.00089 -0.13633 -0.00047 54 1PY 0.16679 0.00491 0.03560 -0.02755 0.00071 55 1PZ 0.00017 0.00004 -0.00235 -0.00003 0.12785 56 18 H 1S 0.12628 0.00881 -0.20709 -0.04946 -0.06021 57 19 H 1S 0.12604 0.00914 -0.20916 -0.04975 0.05216 6 7 8 9 10 O O O O O Eigenvalues -- -0.96874 -0.90930 -0.80139 -0.79381 -0.71210 1 1 C 1S 0.14168 -0.24929 -0.19158 0.28141 -0.09196 2 1PX 0.17020 -0.17485 0.06932 0.03659 0.12036 3 1PY -0.10078 -0.03444 -0.30906 -0.17623 0.13805 4 1PZ -0.00003 -0.00004 -0.00034 0.00001 -0.00005 5 2 C 1S -0.14163 -0.24929 -0.19019 -0.28240 -0.09189 6 1PX -0.17019 -0.17492 0.06949 -0.03635 0.12046 7 1PY -0.10078 0.03448 0.30991 -0.17472 -0.13802 8 1PZ -0.00004 0.00004 0.00034 0.00002 0.00005 9 3 C 1S -0.44778 -0.16961 0.30137 -0.02004 0.08405 10 1PX -0.04017 0.19097 0.02439 0.33976 0.10045 11 1PY 0.01927 0.01508 0.18130 0.00896 -0.03938 12 1PZ 0.00004 0.00003 0.00021 0.00011 0.00004 13 4 C 1S -0.24795 0.34396 -0.08549 0.29787 -0.06272 14 1PX 0.09957 0.14522 -0.11391 0.02836 -0.17093 15 1PY -0.17876 -0.13388 0.18971 0.20448 0.08944 16 1PZ -0.00020 -0.00015 0.00022 0.00027 0.00012 17 5 C 1S 0.24782 0.34411 -0.08406 -0.29824 -0.06258 18 1PX -0.09963 0.14522 -0.11384 -0.02884 -0.17089 19 1PY -0.17879 0.13373 -0.19067 0.20354 -0.08948 20 1PZ -0.00022 0.00016 -0.00023 0.00028 -0.00013 21 6 C 1S 0.44780 -0.16943 0.30133 0.02152 0.08394 22 1PX 0.04012 0.19105 0.02600 -0.33958 0.10061 23 1PY 0.01924 -0.01512 -0.18136 0.00809 0.03937 24 1PZ 0.00005 -0.00002 -0.00021 0.00008 -0.00004 25 7 H 1S -0.19023 -0.06433 0.23992 0.00032 0.01353 26 8 H 1S -0.11179 0.18597 -0.03951 0.20622 -0.09355 27 9 H 1S 0.11174 0.18605 -0.03853 -0.20638 -0.09342 28 10 H 1S 0.19025 -0.06424 0.23995 0.00087 0.01348 29 11 S 1S 0.00013 0.01194 0.01884 0.00015 0.25343 30 1PX -0.00011 0.20914 0.03400 0.00013 0.15497 31 1PY 0.18642 0.00005 -0.00048 0.18995 0.00011 32 1PZ 0.00127 -0.00001 0.00000 0.00072 -0.00001 33 1D 0 0.00004 -0.05443 -0.02301 -0.00005 -0.03420 34 1D+1 -0.00014 0.00000 0.00000 0.00005 0.00000 35 1D-1 0.00000 0.00036 0.00020 0.00000 0.00032 36 1D+2 0.00003 -0.03350 -0.04266 -0.00008 -0.01470 37 1D-2 0.02758 0.00000 -0.00003 0.01372 -0.00002 38 12 O 1S 0.00119 -0.26581 -0.12619 -0.00029 -0.31620 39 1PX 0.00018 0.01243 0.01000 0.00005 0.09834 40 1PY 0.05969 -0.00037 -0.00044 0.08863 0.00059 41 1PZ -0.00012 0.07579 0.01285 0.00035 -0.08790 42 13 O 1S -0.00079 -0.26582 -0.12619 -0.00030 -0.31620 43 1PX -0.00014 0.01242 0.01000 0.00004 0.09835 44 1PY 0.05969 0.00036 -0.00006 0.08863 -0.00042 45 1PZ 0.00005 -0.07579 -0.01285 0.00032 0.08789 46 14 C 1S 0.19614 0.17010 0.16561 0.06934 -0.13952 47 1PX -0.09747 -0.07441 -0.11392 -0.24963 -0.20922 48 1PY 0.00152 -0.02048 0.16675 -0.00757 -0.33884 49 1PZ 0.00042 0.00012 0.00028 0.00070 0.00057 50 15 H 1S 0.09247 0.06781 0.13552 0.05440 -0.15570 51 16 H 1S 0.09185 0.06755 0.13534 0.05319 -0.15717 52 17 C 1S -0.19622 0.16994 0.16581 -0.06853 -0.13949 53 1PX 0.09742 -0.07432 -0.11520 0.24902 -0.20907 54 1PY 0.00159 0.02053 -0.16662 -0.00826 0.33902 55 1PZ 0.00042 -0.00013 -0.00028 0.00068 -0.00055 56 18 H 1S -0.09252 0.06772 0.13569 -0.05380 -0.15572 57 19 H 1S -0.09189 0.06745 0.13551 -0.05260 -0.15719 11 12 13 14 15 O O O O O Eigenvalues -- -0.66396 -0.64585 -0.62678 -0.59702 -0.59209 1 1 C 1S 0.03147 0.00108 -0.14641 0.00185 -0.08851 2 1PX -0.21335 -0.00340 0.23947 0.00234 -0.19168 3 1PY 0.00543 -0.00059 0.05183 -0.00130 0.15254 4 1PZ 0.00011 0.24292 0.00337 -0.12271 -0.00152 5 2 C 1S 0.03142 -0.00108 0.14650 0.00187 -0.08838 6 1PX -0.21303 0.00339 -0.23954 0.00234 -0.19169 7 1PY -0.00539 -0.00058 0.05170 0.00131 -0.15247 8 1PZ -0.00013 0.24283 0.00336 0.12320 0.00155 9 3 C 1S 0.08684 0.00258 -0.19537 -0.00016 0.00900 10 1PX 0.08497 -0.00165 0.07163 -0.00502 0.36519 11 1PY 0.29886 0.00092 -0.13463 0.00158 -0.08310 12 1PZ 0.00032 0.10798 0.00141 0.05777 0.00075 13 4 C 1S 0.02505 -0.00273 0.20206 -0.00017 0.01344 14 1PX 0.20392 -0.00201 0.16028 0.00587 -0.35688 15 1PY 0.23525 -0.00172 0.11609 -0.00119 0.14527 16 1PZ 0.00027 0.05334 0.00098 0.01750 0.00041 17 5 C 1S 0.02526 0.00273 -0.20207 -0.00019 0.01332 18 1PX 0.20402 0.00201 -0.15991 0.00587 -0.35694 19 1PY -0.23544 -0.00172 0.11582 0.00120 -0.14513 20 1PZ -0.00028 0.05335 0.00098 -0.01734 -0.00042 21 6 C 1S 0.08662 -0.00258 0.19541 -0.00014 0.00909 22 1PX 0.08509 0.00164 -0.07161 -0.00501 0.36523 23 1PY -0.29886 0.00091 -0.13490 -0.00163 0.08272 24 1PZ -0.00033 0.10802 0.00139 -0.05751 -0.00070 25 7 H 1S 0.23155 0.00193 -0.18611 0.00100 -0.04893 26 8 H 1S 0.20178 -0.00300 0.23075 0.00301 -0.15689 27 9 H 1S 0.20202 0.00300 -0.23046 0.00299 -0.15697 28 10 H 1S 0.23144 -0.00192 0.18631 0.00105 -0.04865 29 11 S 1S -0.00961 0.00000 0.00000 0.00116 -0.13605 30 1PX 0.05811 0.00001 -0.00002 -0.00174 0.08848 31 1PY 0.00010 0.00274 -0.20417 0.00001 -0.00002 32 1PZ 0.00000 0.11125 0.00093 0.00004 0.00000 33 1D 0 0.01381 -0.00001 -0.00001 0.00015 -0.00238 34 1D+1 0.00000 0.07951 0.00106 0.00000 0.00000 35 1D-1 -0.00026 -0.00009 0.00000 0.09925 0.00139 36 1D+2 0.04769 0.00000 0.00000 0.00016 0.00048 37 1D-2 -0.00003 -0.00031 0.01257 0.00001 0.00001 38 12 O 1S 0.10552 -0.25250 -0.00358 -0.00224 0.21661 39 1PX -0.00044 0.14174 0.00220 -0.00073 -0.04039 40 1PY 0.00005 0.00177 -0.16045 0.17047 0.00161 41 1PZ 0.03617 -0.00981 -0.00101 -0.00201 0.20940 42 13 O 1S 0.10552 0.25250 0.00339 -0.00224 0.21661 43 1PX -0.00044 -0.14174 -0.00217 -0.00070 -0.04041 44 1PY 0.00017 0.00207 -0.16043 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0.00000 0.00000 1.78803 40 1PY 0.00000 0.00000 0.00000 0.00000 1.87988 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.57283 42 13 O 1S 0.00000 1.84569 43 1PX 0.00000 0.00000 1.78800 44 1PY 0.00000 0.00000 0.00000 1.87988 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.57286 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.11387 47 1PX 0.00000 1.20519 48 1PY 0.00000 0.00000 1.38613 49 1PZ 0.00000 0.00000 0.00000 1.30549 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.70795 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.70770 52 17 C 1S 0.00000 1.11386 53 1PX 0.00000 0.00000 1.20518 54 1PY 0.00000 0.00000 0.00000 1.38627 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.30559 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 0.70782 57 19 H 1S 0.00000 0.70757 Gross orbital populations: 1 1 1 C 1S 1.07318 2 1PX 0.88692 3 1PY 0.95110 4 1PZ 1.01686 5 2 C 1S 1.07318 6 1PX 0.88704 7 1PY 0.95108 8 1PZ 1.01678 9 3 C 1S 1.10575 10 1PX 0.96983 11 1PY 1.07867 12 1PZ 1.01217 13 4 C 1S 1.10665 14 1PX 1.04040 15 1PY 0.99460 16 1PZ 0.99094 17 5 C 1S 1.10665 18 1PX 1.04037 19 1PY 0.99463 20 1PZ 0.99099 21 6 C 1S 1.10574 22 1PX 0.96984 23 1PY 1.07868 24 1PZ 1.01214 25 7 H 1S 0.83298 26 8 H 1S 0.84276 27 9 H 1S 0.84276 28 10 H 1S 0.83298 29 11 S 1S 1.00068 30 1PX 0.60006 31 1PY 0.60813 32 1PZ 0.60014 33 1D 0 0.11880 34 1D+1 0.08581 35 1D-1 0.05051 36 1D+2 0.02689 37 1D-2 0.07780 38 12 O 1S 1.84569 39 1PX 1.78803 40 1PY 1.87988 41 1PZ 1.57283 42 13 O 1S 1.84569 43 1PX 1.78800 44 1PY 1.87988 45 1PZ 1.57286 46 14 C 1S 1.11387 47 1PX 1.20519 48 1PY 1.38613 49 1PZ 1.30549 50 15 H 1S 0.70795 51 16 H 1S 0.70770 52 17 C 1S 1.11386 53 1PX 1.20518 54 1PY 1.38627 55 1PZ 1.30559 56 18 H 1S 0.70782 57 19 H 1S 0.70757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.928070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132639 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166396 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832977 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842759 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842759 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832982 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.168843 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.086434 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 7.086435 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.010679 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.707949 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.707695 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 5.010909 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.707824 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.707567 Mulliken charges: 1 1 C 0.071930 2 C 0.071929 3 C -0.166425 4 C -0.132588 5 C -0.132639 6 C -0.166396 7 H 0.167023 8 H 0.157241 9 H 0.157241 10 H 0.167018 11 S 2.831157 12 O -1.086434 13 O -1.086435 14 C -1.010679 15 H 0.292051 16 H 0.292305 17 C -1.010909 18 H 0.292176 19 H 0.292433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071930 2 C 0.071929 3 C 0.000598 4 C 0.024653 5 C 0.024602 6 C 0.000622 11 S 2.831157 12 O -1.086434 13 O -1.086435 14 C -0.426323 17 C -0.426300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4155 Y= 0.0000 Z= -0.0004 Tot= 7.4155 N-N= 3.542444729672D+02 E-N=-6.341600297836D+02 KE=-3.510734195871D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.347135 -1.229271 2 O -1.137113 -1.086448 3 O -1.057777 -1.044770 4 O -1.052066 -0.969662 5 O -1.044209 -0.892762 6 O -0.968737 -0.946980 7 O -0.909300 -0.861959 8 O -0.801388 -0.771174 9 O -0.793806 -0.740216 10 O -0.712097 -0.647615 11 O -0.663964 -0.625130 12 O -0.645846 -0.599534 13 O -0.626782 -0.583672 14 O -0.597024 -0.560593 15 O -0.592089 -0.516611 16 O -0.570371 -0.536549 17 O -0.548887 -0.490704 18 O -0.535225 -0.457465 19 O -0.515589 -0.403594 20 O -0.507394 -0.465296 21 O -0.491163 -0.453751 22 O -0.469677 -0.362650 23 O -0.467343 -0.435121 24 O -0.423235 -0.291605 25 O -0.405583 -0.292325 26 O -0.403217 -0.274762 27 O -0.399514 -0.268773 28 O -0.385500 -0.368362 29 O -0.371350 -0.376318 30 V -0.022176 -0.289086 31 V -0.018719 -0.285585 32 V 0.064022 -0.243656 33 V 0.076180 -0.218794 34 V 0.090300 -0.221090 35 V 0.124525 -0.228810 36 V 0.126369 -0.154230 37 V 0.141546 -0.197339 38 V 0.149307 -0.188291 39 V 0.149919 -0.175272 40 V 0.150861 -0.274087 41 V 0.159764 -0.200095 42 V 0.160453 -0.276209 43 V 0.169492 -0.208221 44 V 0.175478 -0.231701 45 V 0.184299 -0.252368 46 V 0.188962 -0.184366 47 V 0.195159 -0.238904 48 V 0.197953 -0.232507 49 V 0.199535 -0.201211 50 V 0.210812 -0.152037 51 V 0.223324 -0.041869 52 V 0.226252 -0.143332 53 V 0.476472 -0.114489 54 V 0.478121 -0.121002 55 V 0.481827 -0.106805 56 V 0.494744 -0.079213 57 V 0.500096 -0.057082 Total kinetic energy from orbitals=-3.510734195871D+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 0.014275993 0.061807735 0.000194031 2 6 -0.014286138 0.061894108 -0.000180553 3 6 0.009100345 -0.003425450 -0.000007599 4 6 0.000960554 0.008182187 0.000004388 5 6 -0.000962252 0.008178908 0.000010857 6 6 -0.009131973 -0.003389900 -0.000000205 7 1 -0.004784792 -0.000348808 0.000001959 8 1 -0.002100738 -0.004079796 -0.000000498 9 1 0.002103514 -0.004071898 -0.000006332 10 1 0.004768171 -0.000354645 -0.000002386 11 16 0.000611234 -0.350514102 -0.000055065 12 8 0.000168737 -0.080451763 -0.099532696 13 8 -0.000065879 -0.080480532 0.099499413 14 6 0.272024643 0.192498568 -0.000321873 15 1 0.045436322 0.000447736 -0.031825850 16 1 0.045235284 0.000219772 0.031762238 17 6 -0.272555973 0.193149765 0.000392931 18 1 -0.045497960 0.000473596 0.031864309 19 1 -0.045299091 0.000264519 -0.031797069 ------------------------------------------------------------------- Cartesian Forces: Max 0.350514102 RMS 0.083667839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.390584745 RMS 0.060204853 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 --- 0.02178 0.02188 0.02226 0.02240 0.04619 Eigenvalues --- 0.05770 0.06630 0.07889 0.07979 0.08866 Eigenvalues --- 0.09976 0.10121 0.10127 0.11877 0.11907 Eigenvalues --- 0.14323 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17133 0.22000 0.22586 0.23486 0.24017 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34791 0.35257 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.42018 0.43683 0.46220 Eigenvalues --- 0.47671 0.48701 1.06940 1.12440 1.24790 Eigenvalues --- 1.24793 RFO step: Lambda=-3.05687061D-01 EMin= 1.64665831D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04928171 RMS(Int)= 0.00051930 Iteration 2 RMS(Cart)= 0.00076456 RMS(Int)= 0.00026177 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00026176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06105 0.00000 0.01699 0.01614 2.74826 R2 2.60834 0.00504 0.00000 0.00209 0.00203 2.61037 R3 2.75459 0.07872 0.00000 0.06064 0.06040 2.81498 R4 2.60845 0.00500 0.00000 0.00205 0.00200 2.61044 R5 2.75428 0.07889 0.00000 0.06070 0.06046 2.81474 R6 2.65490 0.00093 0.00000 0.00264 0.00269 2.65759 R7 2.07664 -0.00479 0.00000 -0.00451 -0.00451 2.07214 R8 2.62665 -0.00614 0.00000 -0.00123 -0.00112 2.62552 R9 2.07919 -0.00458 0.00000 -0.00432 -0.00432 2.07486 R10 2.65491 0.00093 0.00000 0.00264 0.00269 2.65760 R11 2.07917 -0.00458 0.00000 -0.00432 -0.00432 2.07485 R12 2.07660 -0.00477 0.00000 -0.00449 -0.00449 2.07211 R13 2.63789 0.12649 0.00000 0.04931 0.04931 2.68720 R14 2.63789 0.12648 0.00000 0.04931 0.04931 2.68720 R15 2.66013 0.38967 0.00000 0.17162 0.17223 2.83236 R16 2.65917 0.39058 0.00000 0.17167 0.17227 2.83144 R17 2.02201 0.05047 0.00000 0.04509 0.04509 2.06709 R18 2.02201 0.05043 0.00000 0.04505 0.04505 2.06705 R19 2.02201 0.05052 0.00000 0.04513 0.04513 2.06714 R20 2.02201 0.05048 0.00000 0.04510 0.04510 2.06710 A1 2.10144 -0.01441 0.00000 -0.00442 -0.00420 2.09724 A2 1.86809 0.06926 0.00000 0.02747 0.02650 1.89459 A3 2.31365 -0.05484 0.00000 -0.02304 -0.02229 2.29136 A4 2.10154 -0.01447 0.00000 -0.00445 -0.00423 2.09731 A5 1.86811 0.06933 0.00000 0.02747 0.02650 1.89461 A6 2.31354 -0.05486 0.00000 -0.02301 -0.02226 2.29127 A7 2.06738 0.01306 0.00000 0.00497 0.00478 2.07216 A8 2.11658 -0.00682 0.00000 -0.00286 -0.00276 2.11382 A9 2.09922 -0.00624 0.00000 -0.00211 -0.00202 2.09721 A10 2.11427 0.00140 0.00000 -0.00052 -0.00054 2.11372 A11 2.07888 -0.00091 0.00000 -0.00001 0.00000 2.07888 A12 2.09003 -0.00049 0.00000 0.00053 0.00054 2.09058 A13 2.11431 0.00138 0.00000 -0.00053 -0.00056 2.11375 A14 2.09008 -0.00049 0.00000 0.00053 0.00054 2.09062 A15 2.07880 -0.00089 0.00000 0.00000 0.00002 2.07881 A16 2.06743 0.01303 0.00000 0.00495 0.00476 2.07220 A17 2.11664 -0.00681 0.00000 -0.00286 -0.00276 2.11388 A18 2.09911 -0.00622 0.00000 -0.00210 -0.00200 2.09711 A19 2.08738 -0.02904 0.00000 -0.02470 -0.02485 2.06253 A20 1.86711 0.03026 0.00000 0.01761 0.01751 1.88462 A21 1.86306 0.03114 0.00000 0.01857 0.01844 1.88150 A22 1.86329 0.03103 0.00000 0.01842 0.01830 1.88159 A23 1.86690 0.03038 0.00000 0.01775 0.01765 1.88454 A24 1.91241 -0.10777 0.00000 -0.05429 -0.05284 1.85957 A25 1.88802 -0.01535 0.00000 -0.00033 -0.00009 1.88793 A26 1.93016 -0.00278 0.00000 -0.01064 -0.01078 1.91938 A27 1.92608 -0.00257 0.00000 -0.01041 -0.01055 1.91553 A28 1.90217 0.01757 0.00000 0.02052 0.02043 1.92261 A29 1.90635 0.01722 0.00000 0.02003 0.01994 1.92630 A30 1.91063 -0.01341 0.00000 -0.01805 -0.01839 1.89224 A31 1.88815 -0.01547 0.00000 -0.00031 -0.00007 1.88808 A32 1.93028 -0.00278 0.00000 -0.01069 -0.01084 1.91945 A33 1.92622 -0.00258 0.00000 -0.01046 -0.01061 1.91561 A34 1.90198 0.01765 0.00000 0.02059 0.02050 1.92247 A35 1.90615 0.01729 0.00000 0.02009 0.02001 1.92616 A36 1.91063 -0.01343 0.00000 -0.01806 -0.01841 1.89222 D1 -0.00021 0.00006 0.00000 0.00011 0.00011 -0.00010 D2 3.14148 0.00003 0.00000 0.00005 0.00005 3.14153 D3 3.14143 0.00003 0.00000 0.00005 0.00005 3.14148 D4 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D5 0.00021 -0.00004 0.00000 -0.00008 -0.00008 0.00013 D6 -3.14138 -0.00003 0.00000 -0.00005 -0.00005 -3.14143 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D8 0.00015 0.00001 0.00000 0.00002 0.00002 0.00018 D9 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00004 D10 2.08184 0.01036 0.00000 0.01863 0.01854 2.10039 D11 -2.08448 -0.01009 0.00000 -0.01813 -0.01804 -2.10252 D12 -3.14151 -0.00004 0.00000 -0.00007 -0.00006 -3.14157 D13 -1.05970 0.01032 0.00000 0.01856 0.01848 -1.04122 D14 1.05717 -0.01013 0.00000 -0.01820 -0.01811 1.03906 D15 0.00011 -0.00004 0.00000 -0.00007 -0.00007 0.00003 D16 -3.14144 -0.00003 0.00000 -0.00005 -0.00005 -3.14149 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00002 0.00000 0.00003 0.00003 0.00005 D19 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D20 2.08196 0.01034 0.00000 0.01857 0.01849 2.10046 D21 -2.08453 -0.01007 0.00000 -0.01807 -0.01799 -2.10251 D22 -3.14140 -0.00004 0.00000 -0.00007 -0.00006 -3.14147 D23 -1.05951 0.01030 0.00000 0.01850 0.01842 -1.04109 D24 1.05719 -0.01010 0.00000 -0.01814 -0.01806 1.03913 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14157 0.00001 0.00000 0.00002 0.00002 -3.14159 D27 3.14153 -0.00001 0.00000 -0.00002 -0.00002 3.14152 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 0.00001 0.00000 0.00003 0.00003 0.00004 D30 3.14145 0.00001 0.00000 0.00002 0.00002 3.14147 D31 -3.14157 0.00001 0.00000 0.00001 0.00001 -3.14156 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D34 3.14148 -0.00001 0.00000 -0.00001 -0.00001 3.14146 D35 -3.14155 0.00001 0.00000 0.00002 0.00002 -3.14154 D36 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D37 2.01333 -0.00166 0.00000 0.00382 0.00382 2.01715 D38 -0.08616 0.00054 0.00000 0.00492 0.00495 -0.08121 D39 -2.17286 -0.00386 0.00000 0.00271 0.00268 -2.17018 D40 -2.01589 0.00188 0.00000 -0.00344 -0.00343 -2.01931 D41 2.16782 0.00408 0.00000 -0.00233 -0.00230 2.16551 D42 0.08111 -0.00033 0.00000 -0.00455 -0.00456 0.07655 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D44 -2.09954 0.00221 0.00000 0.00110 0.00112 -2.09842 D45 2.09694 -0.00220 0.00000 -0.00111 -0.00114 2.09580 D46 -2.01595 0.00193 0.00000 -0.00335 -0.00334 -2.01929 D47 2.16764 0.00416 0.00000 -0.00223 -0.00220 2.16544 D48 0.08117 -0.00030 0.00000 -0.00448 -0.00450 0.07667 D49 2.01354 -0.00172 0.00000 0.00373 0.00374 2.01728 D50 -0.08605 0.00051 0.00000 0.00485 0.00488 -0.08118 D51 -2.17252 -0.00395 0.00000 0.00261 0.00258 -2.16995 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D53 -2.09959 0.00223 0.00000 0.00112 0.00114 -2.09844 D54 2.09713 -0.00223 0.00000 -0.00113 -0.00116 2.09597 Item Value Threshold Converged? Maximum Force 0.390585 0.000450 NO RMS Force 0.060205 0.000300 NO Maximum Displacement 0.215361 0.001800 NO RMS Displacement 0.049303 0.001200 NO Predicted change in Energy=-1.430504D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004265 0.017494 0.000064 2 6 0 1.450053 0.017484 -0.000060 3 6 0 2.144233 1.211781 -0.000054 4 6 0 1.417666 2.415891 0.000115 5 6 0 0.028298 2.415900 0.000271 6 6 0 -0.698327 1.211816 0.000310 7 1 0 3.240610 1.229883 -0.000246 8 1 0 1.963023 3.368846 0.000121 9 1 0 -0.517082 3.368834 0.000519 10 1 0 -1.794688 1.230071 0.000556 11 16 0 0.722614 -2.290822 -0.000335 12 8 0 0.719876 -3.021144 -1.220464 13 8 0 0.725110 -3.021565 1.219546 14 6 0 1.923973 -1.394608 -0.000239 15 1 0 2.535205 -1.583465 -0.887513 16 1 0 2.536502 -1.579071 0.887040 17 6 0 -0.478221 -1.394720 -0.000133 18 1 0 -1.089417 -1.583908 0.887127 19 1 0 -1.090783 -1.579027 -0.887453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454318 0.000000 3 C 2.458122 1.381387 0.000000 4 C 2.788224 2.398625 1.406336 0.000000 5 C 2.398628 2.788151 2.434561 1.389368 0.000000 6 C 1.381350 2.458041 2.842561 2.434589 1.406344 7 H 3.463972 2.162408 1.096527 2.174797 3.424265 8 H 3.886101 3.390393 2.164663 1.097970 2.156679 9 H 3.390349 3.886022 3.425709 2.156699 1.097963 10 H 2.162396 3.463915 3.938964 3.424235 2.174734 11 S 2.420057 2.420216 3.780110 4.757756 4.757659 12 O 3.353713 3.354967 4.629886 5.615876 5.615151 13 O 3.354847 3.353923 4.628450 5.615386 5.615888 14 C 2.390007 1.489499 2.615679 3.843989 4.256003 15 H 3.130458 2.127949 2.958689 4.246366 4.802881 16 H 3.129096 2.125160 2.954600 4.242422 4.799713 17 C 1.489625 2.390096 3.697447 4.256188 3.844137 18 H 2.128126 3.130569 4.365714 4.803191 4.246677 19 H 2.125344 3.129243 4.363647 4.799944 4.242622 6 7 8 9 10 6 C 0.000000 7 H 3.938979 0.000000 8 H 3.425721 2.491464 0.000000 9 H 2.164620 4.323814 2.480105 0.000000 10 H 1.096513 5.035298 4.323742 2.491302 0.000000 11 S 3.779888 4.328472 5.794002 5.793838 4.328222 12 O 4.628125 5.090605 6.623232 6.622136 5.087902 13 O 4.629711 5.088265 6.622445 6.623161 5.090356 14 C 3.697284 2.936237 4.763614 5.352489 4.551635 15 H 4.365496 3.033112 5.063662 5.884754 5.239525 16 H 4.363423 3.028740 5.059386 5.881502 5.237971 17 C 2.615813 4.551730 5.352684 4.763713 2.936429 18 H 2.958964 5.239655 5.885061 5.063921 3.033462 19 H 2.954818 5.238137 5.881749 5.059542 3.029039 11 12 13 14 15 11 S 0.000000 12 O 1.422003 0.000000 13 O 1.422006 2.440016 0.000000 14 C 1.498820 2.363137 2.360537 0.000000 15 H 2.138439 2.339486 3.127982 1.093858 0.000000 16 H 2.141078 3.133892 2.339335 1.093838 1.774559 17 C 1.498334 2.360064 2.362678 2.402194 3.147031 18 H 2.137937 3.127480 2.338775 3.147026 4.035744 19 H 2.140570 2.338607 3.133341 3.148001 3.625990 16 17 18 19 16 H 0.000000 17 C 3.147954 0.000000 18 H 3.625922 1.093884 0.000000 19 H 4.038071 1.093864 1.774587 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 0.643735 -0.727127 -0.000708 2 6 0 0.643889 0.727190 0.000609 3 6 0 1.838263 1.421236 0.001314 4 6 0 3.042292 0.694534 0.000692 5 6 0 3.042146 -0.694833 -0.000603 6 6 0 1.837980 -1.421323 -0.001380 7 1 0 1.856488 2.517611 0.002407 8 1 0 3.995308 1.239784 0.001247 9 1 0 3.995019 -1.240319 -0.001185 10 1 0 1.856112 -2.517685 -0.002523 11 16 0 -1.664499 0.000011 0.000013 12 8 0 -2.394966 -0.003646 1.220053 13 8 0 -2.395096 0.003588 -1.219952 14 6 0 -0.768151 1.201268 0.001008 15 1 0 -0.957045 1.811794 0.888761 16 1 0 -0.952439 1.814545 -0.885790 17 6 0 -0.768531 -1.200925 -0.001067 18 1 0 -0.957682 -1.811372 -0.888850 19 1 0 -0.953013 -1.814193 0.885728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6983668 0.7296500 0.6492975 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 349.1566839911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000000 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224047998515E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0006 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 0.020453398 0.023752413 0.000160742 2 6 -0.020457316 0.023800535 -0.000157761 3 6 0.006450597 -0.006115435 -0.000010851 4 6 0.000319515 0.006318801 0.000002993 5 6 -0.000321662 0.006314438 0.000011203 6 6 -0.006473051 -0.006092816 0.000002837 7 1 -0.003671053 -0.000267842 0.000001895 8 1 -0.001530341 -0.003241355 -0.000000062 9 1 0.001533283 -0.003235441 -0.000006245 10 1 0.003660437 -0.000273546 -0.000002304 11 16 0.000415972 -0.227925892 -0.000036026 12 8 0.000148281 -0.043170783 -0.053915070 13 8 -0.000094793 -0.043185668 0.053896926 14 6 0.161603404 0.132445038 -0.000215566 15 1 0.026457371 0.002137379 -0.014807648 16 1 0.026303389 0.001840349 0.014783498 17 6 -0.161968748 0.132861534 0.000264202 18 1 -0.026490863 0.002162964 0.014825054 19 1 -0.026337820 0.001875328 -0.014797817 ------------------------------------------------------------------- Cartesian Forces: Max 0.227925892 RMS 0.052142294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236330803 RMS 0.035625924 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= -1.45D-01 DEPred=-1.43D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1396D-01 Trust test= 1.01D+00 RLast= 3.05D-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)= 0.07266561 RMS(Int)= 0.01851858 Iteration 2 RMS(Cart)= 0.02645899 RMS(Int)= 0.00147413 Iteration 3 RMS(Cart)= 0.00028414 RMS(Int)= 0.00146103 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00146103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74826 0.02299 0.03227 0.00000 0.02771 2.77597 R2 2.61037 0.00023 0.00406 0.00000 0.00376 2.61413 R3 2.81498 0.03124 0.12079 0.00000 0.11936 2.93434 R4 2.61044 0.00021 0.00399 0.00000 0.00369 2.61413 R5 2.81474 0.03135 0.12092 0.00000 0.11949 2.93424 R6 2.65759 0.00093 0.00539 0.00000 0.00571 2.66330 R7 2.07214 -0.00367 -0.00901 0.00000 -0.00901 2.06312 R8 2.62552 -0.00453 -0.00225 0.00000 -0.00164 2.62389 R9 2.07486 -0.00357 -0.00865 0.00000 -0.00865 2.06622 R10 2.65760 0.00092 0.00539 0.00000 0.00570 2.66331 R11 2.07485 -0.00357 -0.00864 0.00000 -0.00864 2.06621 R12 2.07211 -0.00366 -0.00898 0.00000 -0.00898 2.06313 R13 2.68720 0.06843 0.09862 0.00000 0.09862 2.78582 R14 2.68720 0.06843 0.09862 0.00000 0.09862 2.78582 R15 2.83236 0.23573 0.34445 0.00000 0.34750 3.17986 R16 2.83144 0.23633 0.34454 0.00000 0.34759 3.17903 R17 2.06709 0.02643 0.09017 0.00000 0.09017 2.15726 R18 2.06705 0.02641 0.09010 0.00000 0.09010 2.15715 R19 2.06714 0.02645 0.09027 0.00000 0.09027 2.15741 R20 2.06710 0.02644 0.09019 0.00000 0.09019 2.15729 A1 2.09724 -0.00667 -0.00841 0.00000 -0.00722 2.09002 A2 1.89459 0.04284 0.05299 0.00000 0.04762 1.94221 A3 2.29136 -0.03617 -0.04458 0.00000 -0.04041 2.25095 A4 2.09731 -0.00671 -0.00847 0.00000 -0.00728 2.09003 A5 1.89461 0.04289 0.05300 0.00000 0.04763 1.94224 A6 2.29127 -0.03618 -0.04453 0.00000 -0.04036 2.25092 A7 2.07216 0.00745 0.00956 0.00000 0.00850 2.08065 A8 2.11382 -0.00394 -0.00553 0.00000 -0.00500 2.10883 A9 2.09721 -0.00351 -0.00403 0.00000 -0.00350 2.09371 A10 2.11372 -0.00074 -0.00109 0.00000 -0.00122 2.11250 A11 2.07888 0.00008 0.00000 0.00000 0.00007 2.07895 A12 2.09058 0.00066 0.00109 0.00000 0.00115 2.09173 A13 2.11375 -0.00075 -0.00112 0.00000 -0.00125 2.11251 A14 2.09062 0.00066 0.00108 0.00000 0.00115 2.09177 A15 2.07881 0.00009 0.00003 0.00000 0.00010 2.07891 A16 2.07220 0.00743 0.00952 0.00000 0.00846 2.08065 A17 2.11388 -0.00393 -0.00552 0.00000 -0.00499 2.10889 A18 2.09711 -0.00349 -0.00400 0.00000 -0.00347 2.09364 A19 2.06253 -0.01624 -0.04970 0.00000 -0.05042 2.01212 A20 1.88462 0.01777 0.03501 0.00000 0.03432 1.91893 A21 1.88150 0.01824 0.03688 0.00000 0.03605 1.91755 A22 1.88159 0.01819 0.03660 0.00000 0.03579 1.91738 A23 1.88454 0.01782 0.03529 0.00000 0.03457 1.91911 A24 1.85957 -0.06299 -0.10567 0.00000 -0.09714 1.76243 A25 1.88793 -0.01133 -0.00018 0.00000 0.00093 1.88885 A26 1.91938 -0.00106 -0.02155 0.00000 -0.02228 1.89710 A27 1.91553 -0.00086 -0.02110 0.00000 -0.02185 1.89368 A28 1.92261 0.01167 0.04087 0.00000 0.04041 1.96302 A29 1.92630 0.01136 0.03989 0.00000 0.03944 1.96574 A30 1.89224 -0.00966 -0.03678 0.00000 -0.03877 1.85348 A31 1.88808 -0.01141 -0.00014 0.00000 0.00096 1.88905 A32 1.91945 -0.00106 -0.02167 0.00000 -0.02240 1.89705 A33 1.91561 -0.00086 -0.02122 0.00000 -0.02197 1.89364 A34 1.92247 0.01172 0.04099 0.00000 0.04053 1.96301 A35 1.92616 0.01141 0.04001 0.00000 0.03956 1.96572 A36 1.89222 -0.00968 -0.03682 0.00000 -0.03883 1.85339 D1 -0.00010 0.00005 0.00022 0.00000 0.00023 0.00013 D2 3.14153 0.00003 0.00010 0.00000 0.00010 -3.14155 D3 3.14148 0.00003 0.00010 0.00000 0.00010 3.14158 D4 -0.00007 0.00000 -0.00002 0.00000 -0.00003 -0.00010 D5 0.00013 -0.00003 -0.00016 0.00000 -0.00016 -0.00003 D6 -3.14143 -0.00002 -0.00010 0.00000 -0.00011 -3.14154 D7 -3.14144 -0.00001 0.00000 0.00000 -0.00001 -3.14145 D8 0.00018 0.00001 0.00005 0.00000 0.00005 0.00022 D9 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00006 D10 2.10039 0.00665 0.03709 0.00000 0.03654 2.13692 D11 -2.10252 -0.00643 -0.03609 0.00000 -0.03552 -2.13804 D12 -3.14157 -0.00003 -0.00013 0.00000 -0.00012 3.14149 D13 -1.04122 0.00662 0.03695 0.00000 0.03639 -1.00483 D14 1.03906 -0.00645 -0.03623 0.00000 -0.03566 1.00339 D15 0.00003 -0.00003 -0.00015 0.00000 -0.00015 -0.00012 D16 -3.14149 -0.00002 -0.00010 0.00000 -0.00010 -3.14159 D17 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D18 0.00005 0.00001 0.00006 0.00000 0.00006 0.00011 D19 0.00008 0.00000 0.00001 0.00000 0.00003 0.00010 D20 2.10046 0.00664 0.03698 0.00000 0.03644 2.13689 D21 -2.10251 -0.00641 -0.03597 0.00000 -0.03541 -2.13793 D22 -3.14147 -0.00003 -0.00013 0.00000 -0.00012 -3.14159 D23 -1.04109 0.00661 0.03684 0.00000 0.03629 -1.00480 D24 1.03913 -0.00644 -0.03612 0.00000 -0.03556 1.00357 D25 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D26 -3.14159 0.00001 0.00004 0.00000 0.00004 -3.14155 D27 3.14152 -0.00001 -0.00003 0.00000 -0.00003 3.14148 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D29 0.00004 0.00001 0.00005 0.00000 0.00006 0.00009 D30 3.14147 0.00001 0.00004 0.00000 0.00004 3.14151 D31 -3.14156 0.00001 0.00002 0.00000 0.00002 -3.14153 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00008 D34 3.14146 -0.00001 -0.00003 0.00000 -0.00003 3.14143 D35 -3.14154 0.00001 0.00003 0.00000 0.00004 -3.14150 D36 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 D37 2.01715 -0.00189 0.00765 0.00000 0.00772 2.02487 D38 -0.08121 -0.00055 0.00989 0.00000 0.01008 -0.07113 D39 -2.17018 -0.00320 0.00537 0.00000 0.00529 -2.16489 D40 -2.01931 0.00204 -0.00685 0.00000 -0.00685 -2.02616 D41 2.16551 0.00338 -0.00460 0.00000 -0.00449 2.16103 D42 0.07655 0.00073 -0.00913 0.00000 -0.00928 0.06726 D43 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00006 D44 -2.09842 0.00134 0.00224 0.00000 0.00235 -2.09606 D45 2.09580 -0.00131 -0.00228 0.00000 -0.00244 2.09336 D46 -2.01929 0.00207 -0.00668 0.00000 -0.00666 -2.02595 D47 2.16544 0.00343 -0.00440 0.00000 -0.00427 2.16117 D48 0.07667 0.00074 -0.00900 0.00000 -0.00914 0.06753 D49 2.01728 -0.00192 0.00747 0.00000 0.00754 2.02481 D50 -0.08118 -0.00056 0.00975 0.00000 0.00993 -0.07124 D51 -2.16995 -0.00325 0.00515 0.00000 0.00506 -2.16488 D52 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D53 -2.09844 0.00136 0.00228 0.00000 0.00239 -2.09605 D54 2.09597 -0.00132 -0.00232 0.00000 -0.00248 2.09349 Item Value Threshold Converged? Maximum Force 0.236331 0.000450 NO RMS Force 0.035626 0.000300 NO Maximum Displacement 0.440149 0.001800 NO RMS Displacement 0.097446 0.001200 NO Predicted change in Energy=-6.352218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011590 0.052025 0.000199 2 6 0 1.457390 0.051995 -0.000187 3 6 0 2.143848 1.252997 -0.000165 4 6 0 1.417212 2.460591 0.000086 5 6 0 0.028710 2.460622 0.000320 6 6 0 -0.697989 1.253060 0.000428 7 1 0 3.235413 1.273494 -0.000451 8 1 0 1.961404 3.408939 0.000061 9 1 0 -0.515475 3.408974 0.000590 10 1 0 -1.789554 1.273678 0.000766 11 16 0 0.722596 -2.465290 -0.000363 12 8 0 0.721015 -3.254059 -1.245785 13 8 0 0.724332 -3.254481 1.244794 14 6 0 2.020937 -1.394859 -0.000452 15 1 0 2.693926 -1.525264 -0.913290 16 1 0 2.694530 -1.521375 0.912413 17 6 0 -0.575182 -1.394871 0.000083 18 1 0 -1.248232 -1.525447 0.912948 19 1 0 -1.248913 -1.521057 -0.912822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468980 0.000000 3 C 2.467438 1.383340 0.000000 4 C 2.800476 2.408930 1.409355 0.000000 5 C 2.408935 2.800466 2.435604 1.388502 0.000000 6 C 1.383340 2.467430 2.841836 2.435611 1.409361 7 H 3.469152 2.157180 1.091757 2.171418 3.419388 8 H 3.893788 3.394570 2.163648 1.093394 2.152815 9 H 3.394555 3.893777 3.423482 2.152837 1.093393 10 H 2.157218 3.469171 3.933456 3.419372 2.171387 11 S 2.622195 2.622337 3.980655 4.974615 4.974545 12 O 3.608237 3.608844 4.887696 5.890170 5.889792 13 O 3.608820 3.608343 4.886953 5.889943 5.890247 14 C 2.494923 1.552731 2.650707 3.902432 4.339782 15 H 3.262226 2.202391 2.975756 4.283841 4.881122 16 H 3.260492 2.199738 2.972068 4.280179 4.877992 17 C 1.552785 2.494949 3.795303 4.339840 3.902501 18 H 2.202456 3.262289 4.478810 4.881230 4.283949 19 H 2.199809 3.260593 4.476510 4.878026 4.280177 6 7 8 9 10 6 C 0.000000 7 H 3.933454 0.000000 8 H 3.423475 2.486609 0.000000 9 H 2.163625 4.316183 2.476879 0.000000 10 H 1.091760 5.024967 4.316135 2.486517 0.000000 11 S 3.980476 4.504748 6.003434 6.003316 4.504529 12 O 4.886792 5.326517 6.891026 6.890454 5.325152 13 O 4.887675 5.325291 6.890637 6.891066 5.326486 14 C 3.795264 2.931733 4.804167 5.432329 4.651981 15 H 4.478733 2.993248 5.071210 5.956688 5.363876 16 H 4.476425 2.989509 5.067332 5.953477 5.361942 17 C 2.650777 4.651968 5.432390 4.804215 2.931868 18 H 2.975830 5.363902 5.956786 5.071276 2.993361 19 H 2.972082 5.362006 5.953516 5.067293 2.989562 11 12 13 14 15 11 S 0.000000 12 O 1.474190 0.000000 13 O 1.474191 2.490581 0.000000 14 C 1.682710 2.587910 2.586507 0.000000 15 H 2.367113 2.644175 3.395117 1.141575 0.000000 16 H 2.369105 3.399231 2.644961 1.141514 1.825708 17 C 1.682269 2.586290 2.587700 2.596119 3.396810 18 H 2.366772 3.395021 2.643991 3.396884 4.344624 19 H 2.368756 2.644764 3.399082 3.397096 3.942841 16 17 18 19 16 H 0.000000 17 C 3.396964 0.000000 18 H 3.942764 1.141652 0.000000 19 H 4.345367 1.141591 1.825775 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 0.731423 -0.734454 -0.000446 2 6 0 0.731499 0.734526 0.000348 3 6 0 1.932549 1.420898 0.000662 4 6 0 3.140091 0.694176 0.000357 5 6 0 3.140023 -0.694325 -0.000264 6 6 0 1.932410 -1.420938 -0.000721 7 1 0 1.953124 2.512462 0.001254 8 1 0 4.088478 1.238301 0.000647 9 1 0 4.088336 -1.238578 -0.000569 10 1 0 1.952950 -2.512504 -0.001359 11 16 0 -1.785840 -0.000088 0.000013 12 8 0 -2.574760 -0.001959 1.245340 13 8 0 -2.574879 0.002050 -1.245239 14 6 0 -0.715316 1.298176 0.000593 15 1 0 -0.845784 1.970920 0.913603 16 1 0 -0.841672 1.972032 -0.912099 17 6 0 -0.715512 -1.297943 -0.000663 18 1 0 -0.846026 -1.970730 -0.913731 19 1 0 -0.841858 -1.971918 0.912039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5542180 0.6630343 0.5916768 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 339.8213792425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000324 0.000001 -0.000012 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832886510415E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9976 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 0.026253866 -0.029245864 0.000102585 2 6 -0.026254693 -0.029249310 -0.000113974 3 6 0.001487821 -0.010679919 -0.000016974 4 6 -0.001002198 0.002494253 0.000000336 5 6 0.000999187 0.002487704 0.000011740 6 6 -0.001492446 -0.010682196 0.000008712 7 1 -0.001454644 -0.000070050 0.000001612 8 1 -0.000397024 -0.001567919 0.000000727 9 1 0.000400394 -0.001565885 -0.000006000 10 1 0.001456188 -0.000075724 -0.000001982 11 16 0.000212911 -0.072845446 -0.000011849 12 8 0.000091512 0.010879549 0.010490309 13 8 -0.000109350 0.010884195 -0.010487333 14 6 0.038822118 0.060752093 -0.000071189 15 1 -0.004789474 0.002064858 0.012372629 16 1 -0.004835251 0.001720418 -0.012344385 17 6 -0.039019021 0.060886805 0.000092794 18 1 0.004791624 0.002081283 -0.012384012 19 1 0.004838479 0.001731155 0.012356253 ------------------------------------------------------------------- Cartesian Forces: Max 0.072845446 RMS 0.018851101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038284878 RMS 0.009015198 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 --- 0.01632 0.01674 0.02059 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04501 Eigenvalues --- 0.05707 0.06751 0.08131 0.08177 0.09009 Eigenvalues --- 0.09930 0.10101 0.10205 0.12230 0.12269 Eigenvalues --- 0.12907 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22569 0.23450 0.24073 Eigenvalues --- 0.24646 0.33641 0.33654 0.33792 0.33804 Eigenvalues --- 0.34693 0.35181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37256 0.40766 0.42019 0.43724 0.46223 Eigenvalues --- 0.47661 0.48648 0.58818 1.12083 1.24791 Eigenvalues --- 1.24848 RFO step: Lambda=-1.95902944D-02 EMin= 1.63217603D-02 Quartic linear search produced a step of 0.10536. Iteration 1 RMS(Cart)= 0.03896795 RMS(Int)= 0.00057916 Iteration 2 RMS(Cart)= 0.00087982 RMS(Int)= 0.00012579 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77597 -0.02305 0.00292 -0.07935 -0.07614 2.69982 R2 2.61413 -0.00739 0.00040 -0.01710 -0.01669 2.59744 R3 2.93434 -0.03611 0.01258 -0.10020 -0.08753 2.84681 R4 2.61413 -0.00738 0.00039 -0.01709 -0.01669 2.59745 R5 2.93424 -0.03608 0.01259 -0.10012 -0.08743 2.84681 R6 2.66330 -0.00039 0.00060 0.00116 0.00175 2.66504 R7 2.06312 -0.00146 -0.00095 -0.00449 -0.00544 2.05769 R8 2.62389 -0.00369 -0.00017 -0.00440 -0.00461 2.61928 R9 2.06622 -0.00156 -0.00091 -0.00480 -0.00571 2.06050 R10 2.66331 -0.00039 0.00060 0.00116 0.00174 2.66505 R11 2.06621 -0.00156 -0.00091 -0.00480 -0.00571 2.06050 R12 2.06313 -0.00146 -0.00095 -0.00449 -0.00544 2.05769 R13 2.78582 -0.01468 0.01039 -0.00999 0.00040 2.78622 R14 2.78582 -0.01468 0.01039 -0.00999 0.00040 2.78622 R15 3.17986 0.03805 0.03661 0.04717 0.08359 3.26345 R16 3.17903 0.03828 0.03662 0.04729 0.08372 3.26275 R17 2.15726 -0.01295 0.00950 -0.03320 -0.02370 2.13356 R18 2.15715 -0.01292 0.00949 -0.03310 -0.02361 2.13354 R19 2.15741 -0.01297 0.00951 -0.03323 -0.02372 2.13369 R20 2.15729 -0.01293 0.00950 -0.03313 -0.02363 2.13367 A1 2.09002 0.00230 -0.00076 0.01046 0.00966 2.09968 A2 1.94221 0.01524 0.00502 0.03545 0.04068 1.98290 A3 2.25095 -0.01754 -0.00426 -0.04591 -0.05035 2.20060 A4 2.09003 0.00229 -0.00077 0.01043 0.00962 2.09965 A5 1.94224 0.01526 0.00502 0.03544 0.04067 1.98291 A6 2.25092 -0.01754 -0.00425 -0.04586 -0.05030 2.20062 A7 2.08065 0.00118 0.00090 -0.00042 0.00052 2.08117 A8 2.10883 -0.00064 -0.00053 -0.00006 -0.00061 2.10822 A9 2.09371 -0.00055 -0.00037 0.00048 0.00009 2.09379 A10 2.11250 -0.00348 -0.00013 -0.01001 -0.01015 2.10235 A11 2.07895 0.00129 0.00001 0.00232 0.00233 2.08128 A12 2.09173 0.00219 0.00012 0.00769 0.00782 2.09955 A13 2.11251 -0.00348 -0.00013 -0.01002 -0.01016 2.10235 A14 2.09177 0.00218 0.00012 0.00767 0.00780 2.09956 A15 2.07891 0.00129 0.00001 0.00235 0.00236 2.08127 A16 2.08065 0.00118 0.00089 -0.00043 0.00050 2.08116 A17 2.10889 -0.00064 -0.00053 -0.00009 -0.00063 2.10825 A18 2.09364 -0.00054 -0.00037 0.00052 0.00013 2.09378 A19 2.01212 0.00072 -0.00531 0.01837 0.01282 2.02493 A20 1.91893 0.00244 0.00362 -0.00221 0.00156 1.92050 A21 1.91755 0.00252 0.00380 -0.00153 0.00240 1.91995 A22 1.91738 0.00253 0.00377 -0.00146 0.00244 1.91981 A23 1.91911 0.00243 0.00364 -0.00228 0.00152 1.92063 A24 1.76243 -0.01224 -0.01024 -0.01539 -0.02613 1.73629 A25 1.88885 -0.00911 0.00010 -0.02775 -0.02761 1.86125 A26 1.89710 0.00262 -0.00235 0.00445 0.00236 1.89945 A27 1.89368 0.00280 -0.00230 0.00594 0.00385 1.89754 A28 1.96302 0.00390 0.00426 0.02231 0.02649 1.98951 A29 1.96574 0.00368 0.00416 0.02036 0.02445 1.99019 A30 1.85348 -0.00362 -0.00408 -0.02533 -0.02984 1.82364 A31 1.88905 -0.00915 0.00010 -0.02775 -0.02761 1.86143 A32 1.89705 0.00263 -0.00236 0.00438 0.00227 1.89932 A33 1.89364 0.00280 -0.00231 0.00586 0.00377 1.89740 A34 1.96301 0.00392 0.00427 0.02240 0.02660 1.98961 A35 1.96572 0.00370 0.00417 0.02046 0.02457 1.99029 A36 1.85339 -0.00363 -0.00409 -0.02538 -0.02990 1.82350 D1 0.00013 0.00003 0.00002 0.00021 0.00024 0.00037 D2 -3.14155 0.00001 0.00001 -0.00004 -0.00003 -3.14158 D3 3.14158 0.00001 0.00001 -0.00003 -0.00002 3.14156 D4 -0.00010 0.00000 0.00000 -0.00027 -0.00029 -0.00039 D5 -0.00003 -0.00002 -0.00002 -0.00018 -0.00020 -0.00023 D6 -3.14154 -0.00001 -0.00001 -0.00016 -0.00018 3.14147 D7 -3.14145 -0.00001 0.00000 0.00009 0.00008 -3.14137 D8 0.00022 0.00000 0.00000 0.00011 0.00011 0.00033 D9 0.00006 0.00000 0.00000 0.00021 0.00021 0.00027 D10 2.13692 0.00077 0.00385 0.01319 0.01701 2.15393 D11 -2.13804 -0.00064 -0.00374 -0.01135 -0.01505 -2.15309 D12 3.14149 -0.00001 -0.00001 -0.00004 -0.00006 3.14143 D13 -1.00483 0.00076 0.00383 0.01293 0.01674 -0.98809 D14 1.00339 -0.00065 -0.00376 -0.01161 -0.01532 0.98807 D15 -0.00012 -0.00002 -0.00002 -0.00012 -0.00014 -0.00026 D16 -3.14159 -0.00001 -0.00001 -0.00014 -0.00015 3.14144 D17 3.14158 0.00000 0.00000 0.00018 0.00017 -3.14144 D18 0.00011 0.00000 0.00001 0.00015 0.00015 0.00026 D19 0.00010 0.00000 0.00000 0.00021 0.00022 0.00032 D20 2.13689 0.00077 0.00384 0.01312 0.01693 2.15383 D21 -2.13793 -0.00063 -0.00373 -0.01127 -0.01496 -2.15289 D22 -3.14159 -0.00002 -0.00001 -0.00006 -0.00007 3.14153 D23 -1.00480 0.00076 0.00382 0.01285 0.01665 -0.98815 D24 1.00357 -0.00065 -0.00375 -0.01155 -0.01525 0.98832 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14155 0.00000 0.00000 0.00002 0.00003 -3.14152 D27 3.14148 -0.00001 0.00000 0.00003 0.00002 3.14150 D28 -0.00008 0.00000 0.00000 0.00005 0.00004 -0.00003 D29 0.00009 0.00001 0.00001 0.00003 0.00003 0.00013 D30 3.14151 0.00001 0.00000 0.00011 0.00012 -3.14156 D31 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D32 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00002 D33 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D34 3.14143 0.00000 0.00000 0.00005 0.00004 3.14147 D35 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D36 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D37 2.02487 -0.00229 0.00081 -0.01035 -0.00961 2.01526 D38 -0.07113 -0.00188 0.00106 -0.01118 -0.01004 -0.08116 D39 -2.16489 -0.00262 0.00056 -0.00893 -0.00860 -2.17349 D40 -2.02616 0.00234 -0.00072 0.01074 0.01010 -2.01606 D41 2.16103 0.00274 -0.00047 0.00990 0.00967 2.17070 D42 0.06726 0.00200 -0.00098 0.01216 0.01111 0.07838 D43 -0.00006 0.00000 0.00000 -0.00008 -0.00007 -0.00014 D44 -2.09606 0.00041 0.00025 -0.00091 -0.00050 -2.09656 D45 2.09336 -0.00034 -0.00026 0.00135 0.00094 2.09430 D46 -2.02595 0.00233 -0.00070 0.01069 0.01007 -2.01588 D47 2.16117 0.00274 -0.00045 0.00989 0.00968 2.17086 D48 0.06753 0.00198 -0.00096 0.01208 0.01104 0.07857 D49 2.02481 -0.00228 0.00079 -0.01030 -0.00959 2.01523 D50 -0.07124 -0.00187 0.00105 -0.01110 -0.00997 -0.08122 D51 -2.16488 -0.00263 0.00053 -0.00892 -0.00861 -2.17350 D52 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D53 -2.09605 0.00041 0.00025 -0.00087 -0.00046 -2.09651 D54 2.09349 -0.00035 -0.00026 0.00131 0.00090 2.09439 Item Value Threshold Converged? Maximum Force 0.038285 0.000450 NO RMS Force 0.009015 0.000300 NO Maximum Displacement 0.138473 0.001800 NO RMS Displacement 0.039002 0.001200 NO Predicted change in Energy=-1.061240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008574 0.026532 0.000366 2 6 0 1.437260 0.026505 -0.000384 3 6 0 2.130789 1.213222 -0.000404 4 6 0 1.415968 2.428919 0.000010 5 6 0 0.029905 2.428936 0.000444 6 6 0 -0.684944 1.213252 0.000634 7 1 0 3.219630 1.222527 -0.000831 8 1 0 1.966024 3.370378 -0.000073 9 1 0 -0.520142 3.370399 0.000730 10 1 0 -1.773787 1.222602 0.001089 11 16 0 0.722636 -2.469728 -0.000361 12 8 0 0.721656 -3.250621 -1.250989 13 8 0 0.723696 -3.251027 1.250014 14 6 0 2.040642 -1.353847 -0.000601 15 1 0 2.725210 -1.452184 -0.893022 16 1 0 2.724903 -1.450356 0.892239 17 6 0 -0.594848 -1.353804 0.000240 18 1 0 -1.279511 -1.452170 0.892669 19 1 0 -1.279285 -1.449865 -0.892597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428686 0.000000 3 C 2.431466 1.374510 0.000000 4 C 2.784280 2.402508 1.410279 0.000000 5 C 2.402498 2.784299 2.427277 1.386063 0.000000 6 C 1.374508 2.431485 2.815732 2.427277 1.410282 7 H 3.426555 2.146465 1.088881 2.169926 3.410244 8 H 3.874650 3.385421 2.163439 1.090370 2.152875 9 H 3.385408 3.874668 3.417726 2.152884 1.090369 10 H 2.146484 3.426583 3.904587 3.410240 2.169919 11 S 2.596382 2.596511 3.942970 4.947469 4.947402 12 O 3.579681 3.579897 4.845154 5.856983 5.856789 13 O 3.579862 3.579789 4.844892 5.856922 5.857026 14 C 2.456572 1.506467 2.568651 3.833997 4.283983 15 H 3.219449 2.154562 2.873063 4.192205 4.808954 16 H 3.217931 2.153118 2.871312 4.190246 4.806997 17 C 1.506469 2.456566 3.744158 4.283967 3.833985 18 H 2.154514 3.219451 4.419506 4.808877 4.192090 19 H 2.153071 3.217970 4.417764 4.806880 4.190059 6 7 8 9 10 6 C 0.000000 7 H 3.904585 0.000000 8 H 3.417722 2.486924 0.000000 9 H 2.163433 4.312685 2.486166 0.000000 10 H 1.088883 4.993417 4.312670 2.486898 0.000000 11 S 3.942794 4.457323 5.971001 5.970895 4.457065 12 O 4.844714 5.273692 6.852071 6.851772 5.273013 13 O 4.845101 5.273233 6.851941 6.852090 5.273574 14 C 3.744171 2.833322 4.724814 5.373651 4.603038 15 H 4.419538 2.862610 4.962945 5.881191 5.309885 16 H 4.417785 2.861229 4.961007 5.879183 5.308207 17 C 2.568637 4.603013 5.373636 4.724794 2.833331 18 H 2.872928 5.309860 5.881110 4.962799 2.862452 19 H 2.871114 5.308216 5.879062 4.960774 2.860994 11 12 13 14 15 11 S 0.000000 12 O 1.474404 0.000000 13 O 1.474404 2.501005 0.000000 14 C 1.726943 2.626966 2.626343 0.000000 15 H 2.417135 2.716017 3.440131 1.129034 0.000000 16 H 2.417628 3.442003 2.715741 1.129022 1.785262 17 C 1.726572 2.626152 2.626775 2.635491 3.439532 18 H 2.416923 3.440111 2.715956 3.439624 4.384801 19 H 2.417415 2.715683 3.441933 3.439011 4.004496 16 17 18 19 16 H 0.000000 17 C 3.438856 0.000000 18 H 4.004414 1.129100 0.000000 19 H 4.383967 1.129088 1.785268 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 0.712502 -0.714289 -0.000497 2 6 0 0.712563 0.714397 0.000253 3 6 0 1.899323 1.407852 0.000273 4 6 0 3.114975 0.692956 -0.000141 5 6 0 3.114907 -0.693107 -0.000576 6 6 0 1.899179 -1.407880 -0.000766 7 1 0 1.908695 2.496693 0.000700 8 1 0 4.056468 1.242954 -0.000058 9 1 0 4.056337 -1.243212 -0.000861 10 1 0 1.908461 -2.496724 -0.001221 11 16 0 -1.783714 -0.000073 0.000230 12 8 0 -2.564608 -0.001005 1.250858 13 8 0 -2.565013 0.001034 -1.250145 14 6 0 -0.667752 1.317864 0.000470 15 1 0 -0.766047 2.002438 0.892891 16 1 0 -0.764219 2.002131 -0.892370 17 6 0 -0.667872 -1.317627 -0.000371 18 1 0 -0.766280 -2.002283 -0.892800 19 1 0 -0.763974 -2.002057 0.892466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5511859 0.6737117 0.6003807 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 340.9470217629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000061 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964818532232E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9972 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 0.007261938 -0.017111748 0.000031384 2 6 -0.007249316 -0.017123957 -0.000037701 3 6 0.006906925 0.008192542 -0.000016783 4 6 0.003431383 0.001038201 -0.000005517 5 6 -0.003433399 0.001035664 0.000008648 6 6 -0.006906556 0.008197074 0.000018400 7 1 0.000386095 0.000614535 -0.000000071 8 1 0.000032909 -0.000332615 0.000001143 9 1 -0.000031620 -0.000332131 -0.000002356 10 1 -0.000384086 0.000612869 -0.000000518 11 16 0.000142430 -0.052592234 -0.000008209 12 8 0.000039168 0.013605880 0.015321429 13 8 -0.000051462 0.013611132 -0.015317098 14 6 0.023670947 0.025237052 -0.000003357 15 1 -0.003826527 -0.002417359 0.006740867 16 1 -0.003785844 -0.002571273 -0.006719369 17 6 -0.023830347 0.025329752 0.000012404 18 1 0.003833726 -0.002418049 -0.006750208 19 1 0.003793635 -0.002575335 0.006726910 ------------------------------------------------------------------- Cartesian Forces: Max 0.052592234 RMS 0.011258411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020202425 RMS 0.004532357 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= -1.32D-02 DEPred=-1.06D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 8.4853D-01 7.1620D-01 Trust test= 1.24D+00 RLast= 2.39D-01 DXMaxT set to 7.16D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01625 0.01682 0.02025 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04455 Eigenvalues --- 0.05724 0.06845 0.08013 0.08212 0.08989 Eigenvalues --- 0.09764 0.09954 0.10337 0.12246 0.12294 Eigenvalues --- 0.12623 0.15609 0.15980 0.16000 0.16000 Eigenvalues --- 0.16004 0.21518 0.22000 0.22571 0.24088 Eigenvalues --- 0.24657 0.29231 0.33654 0.33683 0.33804 Eigenvalues --- 0.33814 0.35219 0.37114 0.37230 0.37230 Eigenvalues --- 0.37230 0.38049 0.41936 0.43702 0.46196 Eigenvalues --- 0.47667 0.51727 0.59326 1.11868 1.22571 Eigenvalues --- 1.24792 RFO step: Lambda=-4.45193345D-03 EMin= 1.62523394D-02 Quartic linear search produced a step of 0.31141. Iteration 1 RMS(Cart)= 0.01153564 RMS(Int)= 0.00024403 Iteration 2 RMS(Cart)= 0.00025878 RMS(Int)= 0.00015547 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69982 0.00257 -0.02371 0.01085 -0.01254 2.68729 R2 2.59744 0.01160 -0.00520 0.03252 0.02734 2.62478 R3 2.84681 -0.00571 -0.02726 -0.00704 -0.03418 2.81264 R4 2.59745 0.01160 -0.00520 0.03251 0.02734 2.62478 R5 2.84681 -0.00572 -0.02723 -0.00711 -0.03421 2.81260 R6 2.66504 0.00091 0.00054 0.00272 0.00324 2.66829 R7 2.05769 0.00039 -0.00169 0.00164 -0.00005 2.05764 R8 2.61928 0.00405 -0.00144 0.01145 0.00998 2.62926 R9 2.06050 -0.00027 -0.00178 -0.00085 -0.00263 2.05787 R10 2.66505 0.00090 0.00054 0.00272 0.00324 2.66829 R11 2.06050 -0.00027 -0.00178 -0.00085 -0.00263 2.05787 R12 2.05769 0.00039 -0.00169 0.00164 -0.00006 2.05763 R13 2.78622 -0.02020 0.00013 -0.01598 -0.01586 2.77036 R14 2.78622 -0.02020 0.00013 -0.01598 -0.01586 2.77036 R15 3.26345 0.01805 0.02603 0.03314 0.05895 3.32240 R16 3.26275 0.01821 0.02607 0.03327 0.05912 3.32187 R17 2.13356 -0.00744 -0.00738 -0.01883 -0.02621 2.10736 R18 2.13354 -0.00739 -0.00735 -0.01867 -0.02602 2.10752 R19 2.13369 -0.00745 -0.00739 -0.01886 -0.02625 2.10744 R20 2.13367 -0.00740 -0.00736 -0.01870 -0.02606 2.10761 A1 2.09968 -0.00118 0.00301 -0.00301 -0.00006 2.09962 A2 1.98290 0.00479 0.01267 0.00954 0.02251 2.00541 A3 2.20060 -0.00360 -0.01568 -0.00653 -0.02244 2.17816 A4 2.09965 -0.00119 0.00300 -0.00299 -0.00006 2.09959 A5 1.98291 0.00480 0.01267 0.00954 0.02250 2.00541 A6 2.20062 -0.00361 -0.01566 -0.00654 -0.02243 2.17819 A7 2.08117 0.00032 0.00016 -0.00048 -0.00026 2.08091 A8 2.10822 0.00047 -0.00019 0.00527 0.00505 2.11327 A9 2.09379 -0.00079 0.00003 -0.00478 -0.00478 2.08901 A10 2.10235 0.00087 -0.00316 0.00348 0.00033 2.10268 A11 2.08128 -0.00064 0.00073 -0.00300 -0.00227 2.07901 A12 2.09955 -0.00023 0.00244 -0.00048 0.00195 2.10150 A13 2.10235 0.00087 -0.00316 0.00348 0.00032 2.10267 A14 2.09956 -0.00023 0.00243 -0.00049 0.00193 2.10150 A15 2.08127 -0.00063 0.00074 -0.00299 -0.00226 2.07901 A16 2.08116 0.00032 0.00016 -0.00048 -0.00026 2.08090 A17 2.10825 0.00047 -0.00020 0.00525 0.00503 2.11328 A18 2.09378 -0.00079 0.00004 -0.00478 -0.00476 2.08901 A19 2.02493 0.00229 0.00399 0.02117 0.02509 2.05002 A20 1.92050 -0.00020 0.00049 -0.00667 -0.00609 1.91441 A21 1.91995 -0.00019 0.00075 -0.00655 -0.00572 1.91422 A22 1.91981 -0.00018 0.00076 -0.00650 -0.00566 1.91415 A23 1.92063 -0.00020 0.00047 -0.00673 -0.00616 1.91448 A24 1.73629 -0.00221 -0.00814 0.00203 -0.00680 1.72949 A25 1.86125 -0.00367 -0.00860 -0.01052 -0.01907 1.84218 A26 1.89945 0.00315 0.00073 0.02697 0.02765 1.92711 A27 1.89754 0.00323 0.00120 0.02775 0.02888 1.92642 A28 1.98951 -0.00054 0.00825 -0.01774 -0.00940 1.98011 A29 1.99019 -0.00062 0.00762 -0.01827 -0.01056 1.97963 A30 1.82364 -0.00099 -0.00929 -0.00335 -0.01332 1.81031 A31 1.86143 -0.00371 -0.00860 -0.01059 -0.01913 1.84230 A32 1.89932 0.00316 0.00071 0.02701 0.02767 1.92699 A33 1.89740 0.00324 0.00117 0.02779 0.02890 1.92630 A34 1.98961 -0.00053 0.00828 -0.01776 -0.00939 1.98022 A35 1.99029 -0.00061 0.00765 -0.01828 -0.01054 1.97975 A36 1.82350 -0.00100 -0.00931 -0.00332 -0.01331 1.81018 D1 0.00037 0.00000 0.00008 -0.00036 -0.00028 0.00009 D2 -3.14158 0.00000 -0.00001 -0.00025 -0.00026 3.14134 D3 3.14156 0.00000 -0.00001 -0.00023 -0.00024 3.14132 D4 -0.00039 0.00000 -0.00009 -0.00012 -0.00022 -0.00061 D5 -0.00023 0.00000 -0.00006 0.00023 0.00016 -0.00007 D6 3.14147 0.00000 -0.00006 0.00013 0.00007 3.14154 D7 -3.14137 0.00000 0.00003 0.00008 0.00010 -3.14127 D8 0.00033 0.00000 0.00003 -0.00002 0.00001 0.00034 D9 0.00027 0.00000 0.00007 0.00009 0.00015 0.00042 D10 2.15393 -0.00104 0.00530 -0.01200 -0.00696 2.14697 D11 -2.15309 0.00109 -0.00469 0.01235 0.00793 -2.14516 D12 3.14143 0.00000 -0.00002 0.00023 0.00021 -3.14154 D13 -0.98809 -0.00104 0.00521 -0.01186 -0.00690 -0.99500 D14 0.98807 0.00108 -0.00477 0.01249 0.00799 0.99606 D15 -0.00026 0.00000 -0.00004 0.00023 0.00019 -0.00007 D16 3.14144 0.00000 -0.00005 0.00013 0.00009 3.14153 D17 -3.14144 0.00000 0.00005 0.00010 0.00015 -3.14129 D18 0.00026 0.00000 0.00005 0.00001 0.00005 0.00031 D19 0.00032 0.00000 0.00007 0.00009 0.00015 0.00048 D20 2.15383 -0.00104 0.00527 -0.01197 -0.00695 2.14688 D21 -2.15289 0.00108 -0.00466 0.01233 0.00793 -2.14496 D22 3.14153 0.00000 -0.00002 0.00021 0.00018 -3.14148 D23 -0.98815 -0.00104 0.00518 -0.01185 -0.00692 -0.99508 D24 0.98832 0.00108 -0.00475 0.01244 0.00796 0.99628 D25 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D26 -3.14152 0.00000 0.00001 -0.00008 -0.00008 3.14159 D27 3.14150 0.00000 0.00001 0.00012 0.00012 -3.14156 D28 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D29 0.00013 0.00000 0.00001 -0.00016 -0.00015 -0.00002 D30 -3.14156 0.00000 0.00004 -0.00004 -0.00001 -3.14156 D31 -3.14152 0.00000 0.00000 -0.00005 -0.00004 -3.14157 D32 -0.00002 0.00000 0.00003 0.00007 0.00010 0.00007 D33 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00003 D34 3.14147 0.00000 0.00001 0.00013 0.00014 -3.14157 D35 -3.14152 0.00000 0.00000 -0.00009 -0.00009 3.14158 D36 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 D37 2.01526 -0.00135 -0.00299 -0.00880 -0.01183 2.00343 D38 -0.08116 -0.00244 -0.00313 -0.02457 -0.02765 -0.10881 D39 -2.17349 -0.00022 -0.00268 0.00763 0.00485 -2.16864 D40 -2.01606 0.00136 0.00314 0.00887 0.01206 -2.00400 D41 2.17070 0.00028 0.00301 -0.00689 -0.00377 2.16694 D42 0.07838 0.00250 0.00346 0.02531 0.02873 0.10711 D43 -0.00014 0.00000 -0.00002 -0.00003 -0.00005 -0.00019 D44 -2.09656 -0.00108 -0.00016 -0.01580 -0.01587 -2.11243 D45 2.09430 0.00114 0.00029 0.01641 0.01663 2.11093 D46 -2.01588 0.00136 0.00314 0.00883 0.01200 -2.00388 D47 2.17086 0.00028 0.00302 -0.00693 -0.00380 2.16706 D48 0.07857 0.00249 0.00344 0.02526 0.02866 0.10724 D49 2.01523 -0.00135 -0.00298 -0.00876 -0.01178 2.00345 D50 -0.08122 -0.00243 -0.00311 -0.02452 -0.02758 -0.10880 D51 -2.17350 -0.00022 -0.00268 0.00767 0.00488 -2.16862 D52 -0.00007 0.00000 -0.00002 -0.00003 -0.00005 -0.00012 D53 -2.09651 -0.00108 -0.00014 -0.01579 -0.01586 -2.11237 D54 2.09439 0.00113 0.00028 0.01640 0.01661 2.11100 Item Value Threshold Converged? Maximum Force 0.020202 0.000450 NO RMS Force 0.004532 0.000300 NO Maximum Displacement 0.037767 0.001800 NO RMS Displacement 0.011514 0.001200 NO Predicted change in Energy=-3.154698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011889 0.011376 0.000386 2 6 0 1.433940 0.011346 -0.000432 3 6 0 2.134695 1.210594 -0.000651 4 6 0 1.418611 2.427539 -0.000139 5 6 0 0.027265 2.427559 0.000621 6 6 0 -0.688850 1.210630 0.000869 7 1 0 3.223448 1.225460 -0.001214 8 1 0 1.969799 3.366725 -0.000307 9 1 0 -0.523896 3.366760 0.000988 10 1 0 -1.777601 1.225523 0.001444 11 16 0 0.722679 -2.479292 -0.000359 12 8 0 0.722117 -3.240091 -1.253505 13 8 0 0.723240 -3.240477 1.252553 14 6 0 2.060595 -1.338664 -0.000537 15 1 0 2.740269 -1.451959 -0.877349 16 1 0 2.739630 -1.451629 0.876923 17 6 0 -0.614834 -1.338626 0.000174 18 1 0 -1.294587 -1.451943 0.876980 19 1 0 -1.294034 -1.451162 -0.877272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422052 0.000000 3 C 2.438121 1.388976 0.000000 4 C 2.795838 2.416242 1.411996 0.000000 5 C 2.416231 2.795858 2.433570 1.391346 0.000000 6 C 1.388973 2.438139 2.823545 2.433569 1.411997 7 H 3.433383 2.162501 1.088854 2.168509 3.414766 8 H 3.884814 3.397899 2.162427 1.088981 2.157654 9 H 3.397891 3.884833 3.423033 2.157653 1.088980 10 H 2.162504 3.433398 3.912325 3.414764 2.168509 11 S 2.590106 2.590206 3.950829 4.955937 4.955884 12 O 3.556502 3.556505 4.834627 5.846201 5.846187 13 O 3.556472 3.556602 4.834745 5.846297 5.846225 14 C 2.453529 1.488362 2.550335 3.820527 4.280054 15 H 3.218047 2.148660 2.867840 4.191274 4.814756 16 H 3.217029 2.148225 2.867667 4.190737 4.813826 17 C 1.488384 2.453548 3.749458 4.280058 3.820528 18 H 2.148627 3.218062 4.429370 4.814682 4.191161 19 H 2.148193 3.217082 4.428272 4.813743 4.190585 6 7 8 9 10 6 C 0.000000 7 H 3.912326 0.000000 8 H 3.423034 2.481260 0.000000 9 H 2.162430 4.315988 2.493695 0.000000 10 H 1.088853 5.001049 4.315988 2.481264 0.000000 11 S 3.950689 4.469791 5.977560 5.977480 4.469570 12 O 4.834584 5.269349 6.839388 6.839355 5.269269 13 O 4.834570 5.269494 6.839495 6.839396 5.269216 14 C 3.749446 2.815486 4.706265 5.368482 4.615929 15 H 4.429391 2.858259 4.958078 5.886110 5.324691 16 H 4.428270 2.858673 4.957692 5.885128 5.323437 17 C 2.550331 4.615945 5.368487 4.706265 2.815473 18 H 2.867715 5.324693 5.886035 4.957946 2.858092 19 H 2.867493 5.323479 5.885041 4.957502 2.858430 11 12 13 14 15 11 S 0.000000 12 O 1.466012 0.000000 13 O 1.466012 2.506058 0.000000 14 C 1.758139 2.641378 2.641145 0.000000 15 H 2.428002 2.722471 3.435650 1.115165 0.000000 16 H 2.427716 3.436230 2.721563 1.115252 1.754272 17 C 1.757856 2.640969 2.641199 2.675429 3.469813 18 H 2.427865 3.435627 2.722413 3.469887 4.399742 19 H 2.427583 2.721522 3.436160 3.469128 4.034303 16 17 18 19 16 H 0.000000 17 C 3.468989 0.000000 18 H 4.034217 1.115210 0.000000 19 H 4.398596 1.115297 1.754252 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 0.697754 -0.710978 -0.000155 2 6 0 0.697807 0.711074 0.000113 3 6 0 1.897096 1.411759 0.000209 4 6 0 3.113999 0.695603 0.000124 5 6 0 3.113937 -0.695742 -0.000098 6 6 0 1.896967 -1.411786 -0.000219 7 1 0 1.912026 2.500511 0.000353 8 1 0 4.053217 1.246737 0.000194 9 1 0 4.053106 -1.246958 -0.000137 10 1 0 1.911796 -2.500538 -0.000372 11 16 0 -1.792872 -0.000041 0.000008 12 8 0 -2.553826 -0.000074 1.253061 13 8 0 -2.553904 0.000080 -1.252997 14 6 0 -0.652166 1.337808 -0.000190 15 1 0 -0.765529 2.017827 0.876345 16 1 0 -0.764984 2.016511 -0.877926 17 6 0 -0.652285 -1.337621 0.000133 18 1 0 -0.765534 -2.017706 -0.876424 19 1 0 -0.764968 -2.016475 0.877827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269220 0.6755313 0.6005961 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 340.8313052000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 0.000062 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100338461532 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 0.000958320 0.003124010 -0.000006309 2 6 -0.000954241 0.003124617 0.000006354 3 6 -0.002620439 0.005606514 -0.000002205 4 6 0.002778409 -0.004856964 0.000000274 5 6 -0.002778712 -0.004856960 -0.000001454 6 6 0.002621878 0.005609187 0.000004250 7 1 -0.000548204 -0.000483092 -0.000000592 8 1 -0.000180351 0.000140430 -0.000001408 9 1 0.000180070 0.000140241 0.000001602 10 1 0.000548096 -0.000482766 0.000000072 11 16 0.000087319 -0.030281945 -0.000004877 12 8 0.000011636 0.009809529 0.012891050 13 8 -0.000013664 0.009813347 -0.012887608 14 6 0.009363845 0.005586078 0.000045273 15 1 -0.001003436 -0.001903287 0.001197153 16 1 -0.000978099 -0.001921302 -0.001220248 17 6 -0.009468675 0.005664711 -0.000043325 18 1 0.001010620 -0.001906765 -0.001203092 19 1 0.000985628 -0.001925583 0.001225090 ------------------------------------------------------------------- Cartesian Forces: Max 0.030281945 RMS 0.005725754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016110004 RMS 0.002621299 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= -3.86D-03 DEPred=-3.15D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.2045D+00 4.9551D-01 Trust test= 1.22D+00 RLast= 1.65D-01 DXMaxT set to 7.16D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01687 0.02011 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04427 Eigenvalues --- 0.05704 0.06861 0.07851 0.08147 0.08669 Eigenvalues --- 0.09011 0.09657 0.09878 0.12080 0.12315 Eigenvalues --- 0.12512 0.15504 0.16000 0.16000 0.16002 Eigenvalues --- 0.16065 0.21215 0.22000 0.22600 0.24096 Eigenvalues --- 0.24662 0.28723 0.33654 0.33674 0.33804 Eigenvalues --- 0.33882 0.35276 0.37159 0.37230 0.37230 Eigenvalues --- 0.37230 0.38654 0.41946 0.45237 0.47342 Eigenvalues --- 0.47668 0.53291 0.58974 1.11883 1.15653 Eigenvalues --- 1.24792 RFO step: Lambda=-1.18686184D-03 EMin= 1.62071222D-02 Quartic linear search produced a step of 0.38470. Iteration 1 RMS(Cart)= 0.00715971 RMS(Int)= 0.00016391 Iteration 2 RMS(Cart)= 0.00011279 RMS(Int)= 0.00013580 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68729 0.00142 -0.00482 -0.00452 -0.00930 2.67799 R2 2.62478 0.00002 0.01052 -0.00710 0.00341 2.62819 R3 2.81264 0.00448 -0.01315 0.01080 -0.00232 2.81031 R4 2.62478 0.00002 0.01052 -0.00711 0.00341 2.62819 R5 2.81260 0.00448 -0.01316 0.01080 -0.00234 2.81026 R6 2.66829 -0.00533 0.00125 -0.01632 -0.01507 2.65322 R7 2.05764 -0.00055 -0.00002 -0.00297 -0.00299 2.05465 R8 2.62926 0.00009 0.00384 -0.00258 0.00127 2.63053 R9 2.05787 0.00003 -0.00101 -0.00023 -0.00124 2.05664 R10 2.66829 -0.00534 0.00125 -0.01632 -0.01507 2.65321 R11 2.05787 0.00003 -0.00101 -0.00023 -0.00124 2.05664 R12 2.05763 -0.00055 -0.00002 -0.00297 -0.00299 2.05465 R13 2.77036 -0.01611 -0.00610 -0.01304 -0.01914 2.75122 R14 2.77036 -0.01611 -0.00610 -0.01304 -0.01914 2.75122 R15 3.32240 0.00675 0.02268 0.01258 0.03522 3.35762 R16 3.32187 0.00685 0.02274 0.01267 0.03538 3.35724 R17 2.10736 -0.00136 -0.01008 -0.00240 -0.01248 2.09487 R18 2.10752 -0.00136 -0.01001 -0.00243 -0.01244 2.09508 R19 2.10744 -0.00137 -0.01010 -0.00242 -0.01252 2.09492 R20 2.10761 -0.00137 -0.01003 -0.00245 -0.01248 2.09513 A1 2.09962 -0.00091 -0.00002 -0.00149 -0.00152 2.09810 A2 2.00541 0.00075 0.00866 0.00174 0.01042 2.01582 A3 2.17816 0.00016 -0.00863 -0.00025 -0.00889 2.16926 A4 2.09959 -0.00091 -0.00002 -0.00149 -0.00152 2.09807 A5 2.00541 0.00076 0.00865 0.00175 0.01042 2.01583 A6 2.17819 0.00015 -0.00863 -0.00026 -0.00890 2.16929 A7 2.08091 0.00033 -0.00010 0.00134 0.00125 2.08216 A8 2.11327 -0.00065 0.00194 -0.00566 -0.00372 2.10954 A9 2.08901 0.00032 -0.00184 0.00432 0.00248 2.09149 A10 2.10268 0.00058 0.00013 0.00015 0.00027 2.10295 A11 2.07901 -0.00005 -0.00087 0.00188 0.00101 2.08002 A12 2.10150 -0.00052 0.00075 -0.00203 -0.00128 2.10022 A13 2.10267 0.00057 0.00012 0.00015 0.00027 2.10295 A14 2.10150 -0.00052 0.00074 -0.00203 -0.00129 2.10021 A15 2.07901 -0.00005 -0.00087 0.00188 0.00101 2.08002 A16 2.08090 0.00033 -0.00010 0.00135 0.00125 2.08214 A17 2.11328 -0.00065 0.00193 -0.00566 -0.00373 2.10955 A18 2.08901 0.00032 -0.00183 0.00432 0.00248 2.09149 A19 2.05002 0.00122 0.00965 0.01017 0.01984 2.06986 A20 1.91441 -0.00023 -0.00234 -0.00244 -0.00480 1.90961 A21 1.91422 -0.00023 -0.00220 -0.00243 -0.00465 1.90958 A22 1.91415 -0.00023 -0.00218 -0.00243 -0.00462 1.90954 A23 1.91448 -0.00023 -0.00237 -0.00245 -0.00483 1.90964 A24 1.72949 -0.00062 -0.00262 -0.00265 -0.00549 1.72400 A25 1.84218 -0.00043 -0.00734 -0.00041 -0.00765 1.83453 A26 1.92711 0.00136 0.01064 0.01153 0.02202 1.94913 A27 1.92642 0.00137 0.01111 0.01169 0.02264 1.94906 A28 1.98011 -0.00111 -0.00362 -0.01158 -0.01517 1.96494 A29 1.97963 -0.00110 -0.00406 -0.01141 -0.01544 1.96419 A30 1.81031 0.00007 -0.00513 0.00142 -0.00448 1.80584 A31 1.84230 -0.00045 -0.00736 -0.00043 -0.00770 1.83460 A32 1.92699 0.00137 0.01064 0.01156 0.02205 1.94904 A33 1.92630 0.00138 0.01112 0.01172 0.02268 1.94898 A34 1.98022 -0.00111 -0.00361 -0.01161 -0.01519 1.96503 A35 1.97975 -0.00110 -0.00405 -0.01144 -0.01546 1.96429 A36 1.81018 0.00007 -0.00512 0.00145 -0.00444 1.80574 D1 0.00009 -0.00001 -0.00011 -0.00020 -0.00031 -0.00023 D2 3.14134 0.00000 -0.00010 -0.00008 -0.00018 3.14116 D3 3.14132 0.00000 -0.00009 -0.00007 -0.00016 3.14116 D4 -0.00061 0.00000 -0.00008 0.00005 -0.00003 -0.00064 D5 -0.00007 0.00000 0.00006 0.00014 0.00020 0.00014 D6 3.14154 0.00000 0.00003 0.00011 0.00014 -3.14151 D7 -3.14127 0.00000 0.00004 -0.00001 0.00003 -3.14123 D8 0.00034 0.00000 0.00000 -0.00004 -0.00003 0.00031 D9 0.00042 0.00000 0.00006 -0.00004 0.00002 0.00044 D10 2.14697 -0.00083 -0.00268 -0.00773 -0.01068 2.13629 D11 -2.14516 0.00082 0.00305 0.00737 0.01069 -2.13446 D12 -3.14154 0.00000 0.00008 0.00010 0.00018 -3.14136 D13 -0.99500 -0.00083 -0.00266 -0.00760 -0.01052 -1.00552 D14 0.99606 0.00083 0.00307 0.00751 0.01085 1.00691 D15 -0.00007 0.00000 0.00007 0.00014 0.00021 0.00014 D16 3.14153 0.00000 0.00003 0.00012 0.00015 -3.14151 D17 -3.14129 0.00000 0.00006 0.00001 0.00007 -3.14122 D18 0.00031 0.00000 0.00002 -0.00002 0.00000 0.00031 D19 0.00048 0.00000 0.00006 -0.00004 0.00002 0.00049 D20 2.14688 -0.00083 -0.00267 -0.00770 -0.01065 2.13623 D21 -2.14496 0.00082 0.00305 0.00734 0.01066 -2.13429 D22 -3.14148 0.00000 0.00007 0.00009 0.00016 -3.14132 D23 -0.99508 -0.00083 -0.00266 -0.00758 -0.01051 -1.00558 D24 0.99628 0.00082 0.00306 0.00747 0.01080 1.00708 D25 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 D26 3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14156 D27 -3.14156 0.00000 0.00005 0.00000 0.00005 -3.14151 D28 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D29 -0.00002 0.00000 -0.00006 -0.00004 -0.00010 -0.00012 D30 -3.14156 0.00000 0.00000 -0.00006 -0.00007 3.14156 D31 -3.14157 0.00000 -0.00002 -0.00006 -0.00008 3.14154 D32 0.00007 0.00000 0.00004 -0.00008 -0.00005 0.00002 D33 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 D34 -3.14157 0.00000 0.00005 0.00001 0.00006 -3.14151 D35 3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14155 D36 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D37 2.00343 -0.00062 -0.00455 -0.00478 -0.00932 1.99411 D38 -0.10881 -0.00137 -0.01064 -0.01200 -0.02255 -0.13136 D39 -2.16864 0.00014 0.00187 0.00274 0.00453 -2.16411 D40 -2.00400 0.00062 0.00464 0.00482 0.00946 -1.99455 D41 2.16694 -0.00012 -0.00145 -0.00240 -0.00377 2.16316 D42 0.10711 0.00139 0.01105 0.01234 0.02331 0.13042 D43 -0.00019 0.00000 -0.00002 0.00002 0.00000 -0.00019 D44 -2.11243 -0.00074 -0.00611 -0.00720 -0.01323 -2.12567 D45 2.11093 0.00076 0.00640 0.00753 0.01385 2.12477 D46 -2.00388 0.00062 0.00462 0.00481 0.00943 -1.99445 D47 2.16706 -0.00012 -0.00146 -0.00241 -0.00380 2.16326 D48 0.10724 0.00138 0.01103 0.01233 0.02328 0.13051 D49 2.00345 -0.00062 -0.00453 -0.00477 -0.00930 1.99415 D50 -0.10880 -0.00137 -0.01061 -0.01199 -0.02252 -0.13132 D51 -2.16862 0.00014 0.00188 0.00274 0.00455 -2.16407 D52 -0.00012 0.00000 -0.00002 0.00001 -0.00001 -0.00012 D53 -2.11237 -0.00074 -0.00610 -0.00721 -0.01323 -2.12559 D54 2.11100 0.00076 0.00639 0.00753 0.01384 2.12484 Item Value Threshold Converged? Maximum Force 0.016110 0.000450 NO RMS Force 0.002621 0.000300 NO Maximum Displacement 0.021149 0.001800 NO RMS Displacement 0.007129 0.001200 NO Predicted change in Energy=-8.951658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014336 0.013037 0.000325 2 6 0 1.431468 0.012999 -0.000390 3 6 0 2.131314 1.214866 -0.000740 4 6 0 1.418950 2.424747 -0.000204 5 6 0 0.026935 2.424776 0.000701 6 6 0 -0.685476 1.214923 0.000951 7 1 0 3.218516 1.227309 -0.001367 8 1 0 1.968610 3.364069 -0.000446 9 1 0 -0.522681 3.364123 0.001150 10 1 0 -1.772676 1.227402 0.001579 11 16 0 0.722711 -2.485746 -0.000355 12 8 0 0.722402 -3.228917 -1.252272 13 8 0 0.722989 -3.229286 1.251342 14 6 0 2.071616 -1.329293 -0.000432 15 1 0 2.745627 -1.461473 -0.870571 16 1 0 2.745035 -1.461782 0.870259 17 6 0 -0.625895 -1.329249 0.000065 18 1 0 -1.299955 -1.461479 0.870189 19 1 0 -1.299448 -1.461359 -0.870611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417132 0.000000 3 C 2.434335 1.390780 0.000000 4 C 2.790929 2.411780 1.404021 0.000000 5 C 2.411772 2.790947 2.427405 1.392015 0.000000 6 C 1.390779 2.434353 2.816790 2.427402 1.404020 7 H 3.426547 2.160576 1.087274 2.161550 3.408830 8 H 3.879252 3.393846 2.155353 1.088325 2.156936 9 H 3.393842 3.879270 3.415114 2.156933 1.088325 10 H 2.160578 3.426560 3.904010 3.408828 2.161551 11 S 2.597251 2.597319 3.959633 4.959606 4.959570 12 O 3.546918 3.546831 4.826860 5.832390 5.832484 13 O 3.546815 3.546997 4.827171 5.832565 5.832411 14 C 2.456471 1.487124 2.544859 3.810353 4.274781 15 H 3.223753 2.158309 2.880412 4.197656 4.822171 16 H 3.223134 2.158348 2.880926 4.197775 4.821777 17 C 1.487155 2.456496 3.751629 4.274795 3.810366 18 H 2.158292 3.223766 4.437899 4.822114 4.197574 19 H 2.158333 3.223185 4.437227 4.821734 4.197681 6 7 8 9 10 6 C 0.000000 7 H 3.904012 0.000000 8 H 3.415113 2.475482 0.000000 9 H 2.155357 4.308426 2.491292 0.000000 10 H 1.087272 4.991193 4.308430 2.475493 0.000000 11 S 3.959538 4.473905 5.981020 5.980968 4.473748 12 O 4.827049 5.258641 6.825509 6.825649 5.258929 13 O 4.826826 5.259104 6.825751 6.825520 5.258547 14 C 3.751611 2.802070 4.694492 5.362698 4.616846 15 H 4.437917 2.865081 4.964547 5.893056 5.329704 16 H 4.437212 2.866204 4.964857 5.892595 5.328792 17 C 2.544870 4.616870 5.362713 4.694507 2.802065 18 H 2.880328 5.329707 5.892999 4.964456 2.864966 19 H 2.880811 5.328839 5.892550 4.964737 2.866024 11 12 13 14 15 11 S 0.000000 12 O 1.455885 0.000000 13 O 1.455884 2.503615 0.000000 14 C 1.776775 2.645006 2.644940 0.000000 15 H 2.428703 2.713484 3.423264 1.108560 0.000000 16 H 2.428223 3.423295 2.712557 1.108670 1.740830 17 C 1.776577 2.644805 2.644868 2.697511 3.484631 18 H 2.428610 3.423245 2.713434 3.484672 4.404200 19 H 2.428135 2.712527 3.423230 3.484067 4.045074 16 17 18 19 16 H 0.000000 17 C 3.483960 0.000000 18 H 4.044990 1.108584 0.000000 19 H 4.403234 1.108694 1.740800 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 0.697317 -0.708530 -0.000028 2 6 0 0.697354 0.708602 0.000008 3 6 0 1.899257 1.408384 0.000172 4 6 0 3.109101 0.695956 0.000125 5 6 0 3.109057 -0.696059 -0.000115 6 6 0 1.899166 -1.408406 -0.000173 7 1 0 1.911758 2.495586 0.000279 8 1 0 4.048452 1.245567 0.000219 9 1 0 4.048375 -1.245725 -0.000186 10 1 0 1.911588 -2.495607 -0.000279 11 16 0 -1.801429 -0.000024 0.000006 12 8 0 -2.544754 0.000305 1.251832 13 8 0 -2.544815 -0.000305 -1.251783 14 6 0 -0.644904 1.348820 -0.000421 15 1 0 -0.777156 2.023254 0.869379 16 1 0 -0.777251 2.021830 -0.871450 17 6 0 -0.645003 -1.348691 0.000373 18 1 0 -0.777162 -2.023160 -0.869446 19 1 0 -0.777256 -2.021820 0.871354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5231697 0.6768115 0.6011871 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 340.9918528510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000000 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101395736397 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 -0.001935189 0.001080519 -0.000014689 2 6 0.001931673 0.001087634 0.000015469 3 6 -0.000059751 0.002320229 0.000005773 4 6 0.002553997 -0.000392374 0.000000778 5 6 -0.002553055 -0.000391157 -0.000002093 6 6 0.000061678 0.002318487 -0.000004528 7 1 0.000591899 -0.000581134 -0.000000704 8 1 -0.000048932 0.000863103 -0.000001423 9 1 0.000048356 0.000862816 0.000002192 10 1 -0.000592296 -0.000580597 0.000000470 11 16 0.000053912 -0.010801516 -0.000002100 12 8 0.000000029 0.004647464 0.007383531 13 8 0.000001099 0.004649348 -0.007381542 14 6 0.000621632 -0.001918193 0.000046051 15 1 0.000208959 -0.000342525 -0.001164424 16 1 0.000216232 -0.000308960 0.001129203 17 6 -0.000683564 -0.001855581 -0.000046995 18 1 -0.000204808 -0.000345749 0.001163020 19 1 -0.000211873 -0.000311815 -0.001127989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801516 RMS 0.002367728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008721453 RMS 0.001396850 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.06D-03 DEPred=-8.95D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2045D+00 3.3738D-01 Trust test= 1.18D+00 RLast= 1.12D-01 DXMaxT set to 7.16D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01689 0.02002 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04411 Eigenvalues --- 0.05681 0.06849 0.07980 0.08044 0.08053 Eigenvalues --- 0.09050 0.09602 0.09888 0.11998 0.12352 Eigenvalues --- 0.12424 0.15423 0.16000 0.16000 0.16005 Eigenvalues --- 0.16027 0.21820 0.22000 0.22732 0.24104 Eigenvalues --- 0.24664 0.28582 0.33654 0.33702 0.33804 Eigenvalues --- 0.33922 0.35306 0.37121 0.37230 0.37230 Eigenvalues --- 0.37231 0.38202 0.41933 0.45284 0.46775 Eigenvalues --- 0.47664 0.53167 0.59565 0.98897 1.11888 Eigenvalues --- 1.24792 RFO step: Lambda=-2.62501330D-04 EMin= 1.61835438D-02 Quartic linear search produced a step of 0.20682. Iteration 1 RMS(Cart)= 0.00350765 RMS(Int)= 0.00002532 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00002421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67799 0.00288 -0.00192 0.00572 0.00379 2.68179 R2 2.62819 0.00205 0.00071 0.00410 0.00480 2.63299 R3 2.81031 0.00325 -0.00048 0.00471 0.00423 2.81455 R4 2.62819 0.00206 0.00070 0.00410 0.00481 2.63300 R5 2.81026 0.00326 -0.00048 0.00473 0.00425 2.81451 R6 2.65322 0.00053 -0.00312 0.00267 -0.00045 2.65277 R7 2.05465 0.00059 -0.00062 0.00204 0.00142 2.05607 R8 2.63053 0.00275 0.00026 0.00631 0.00657 2.63710 R9 2.05664 0.00072 -0.00026 0.00230 0.00205 2.05868 R10 2.65321 0.00053 -0.00312 0.00267 -0.00045 2.65276 R11 2.05664 0.00072 -0.00026 0.00230 0.00205 2.05868 R12 2.05465 0.00059 -0.00062 0.00204 0.00142 2.05607 R13 2.75122 -0.00872 -0.00396 -0.00711 -0.01107 2.74016 R14 2.75122 -0.00872 -0.00396 -0.00711 -0.01107 2.74016 R15 3.35762 0.00077 0.00728 0.00011 0.00739 3.36501 R16 3.35724 0.00084 0.00732 0.00017 0.00749 3.36473 R17 2.09487 0.00108 -0.00258 0.00228 -0.00031 2.09457 R18 2.09508 0.00106 -0.00257 0.00220 -0.00038 2.09471 R19 2.09492 0.00108 -0.00259 0.00227 -0.00032 2.09460 R20 2.09513 0.00105 -0.00258 0.00219 -0.00039 2.09473 A1 2.09810 -0.00029 -0.00032 -0.00061 -0.00093 2.09717 A2 2.01582 -0.00078 0.00215 -0.00189 0.00026 2.01608 A3 2.16926 0.00106 -0.00184 0.00250 0.00067 2.16993 A4 2.09807 -0.00029 -0.00031 -0.00061 -0.00092 2.09715 A5 2.01583 -0.00077 0.00216 -0.00189 0.00026 2.01608 A6 2.16929 0.00106 -0.00184 0.00250 0.00066 2.16995 A7 2.08216 0.00021 0.00026 0.00104 0.00129 2.08345 A8 2.10954 -0.00071 -0.00077 -0.00450 -0.00527 2.10427 A9 2.09149 0.00050 0.00051 0.00347 0.00398 2.09547 A10 2.10295 0.00008 0.00006 -0.00043 -0.00037 2.10258 A11 2.08002 0.00045 0.00021 0.00346 0.00367 2.08368 A12 2.10022 -0.00053 -0.00027 -0.00303 -0.00330 2.09692 A13 2.10295 0.00008 0.00006 -0.00043 -0.00037 2.10258 A14 2.10021 -0.00053 -0.00027 -0.00303 -0.00329 2.09692 A15 2.08002 0.00045 0.00021 0.00345 0.00366 2.08369 A16 2.08214 0.00021 0.00026 0.00104 0.00129 2.08344 A17 2.10955 -0.00071 -0.00077 -0.00450 -0.00527 2.10427 A18 2.09149 0.00050 0.00051 0.00347 0.00398 2.09547 A19 2.06986 0.00022 0.00410 0.00132 0.00543 2.07529 A20 1.90961 -0.00011 -0.00099 -0.00037 -0.00137 1.90824 A21 1.90958 -0.00011 -0.00096 -0.00041 -0.00138 1.90819 A22 1.90954 -0.00011 -0.00095 -0.00042 -0.00138 1.90816 A23 1.90964 -0.00011 -0.00100 -0.00037 -0.00137 1.90827 A24 1.72400 0.00023 -0.00114 -0.00001 -0.00116 1.72284 A25 1.83453 0.00066 -0.00158 0.00190 0.00033 1.83486 A26 1.94913 -0.00010 0.00455 -0.00077 0.00376 1.95289 A27 1.94906 -0.00012 0.00468 -0.00090 0.00376 1.95282 A28 1.96494 -0.00048 -0.00314 -0.00228 -0.00543 1.95951 A29 1.96419 -0.00045 -0.00319 -0.00194 -0.00514 1.95905 A30 1.80584 0.00044 -0.00093 0.00378 0.00271 1.80854 A31 1.83460 0.00065 -0.00159 0.00189 0.00032 1.83492 A32 1.94904 -0.00010 0.00456 -0.00075 0.00379 1.95283 A33 1.94898 -0.00011 0.00469 -0.00088 0.00379 1.95277 A34 1.96503 -0.00048 -0.00314 -0.00231 -0.00546 1.95957 A35 1.96429 -0.00045 -0.00320 -0.00197 -0.00517 1.95912 A36 1.80574 0.00044 -0.00092 0.00380 0.00274 1.80847 D1 -0.00023 0.00000 -0.00006 0.00007 0.00001 -0.00022 D2 3.14116 0.00000 -0.00004 0.00013 0.00009 3.14124 D3 3.14116 0.00000 -0.00003 0.00012 0.00009 3.14125 D4 -0.00064 0.00000 -0.00001 0.00017 0.00017 -0.00047 D5 0.00014 0.00000 0.00004 -0.00004 0.00000 0.00014 D6 -3.14151 0.00000 0.00003 0.00001 0.00004 -3.14148 D7 -3.14123 0.00000 0.00001 -0.00009 -0.00009 -3.14132 D8 0.00031 0.00000 -0.00001 -0.00005 -0.00005 0.00026 D9 0.00044 0.00000 0.00000 -0.00013 -0.00012 0.00032 D10 2.13629 -0.00022 -0.00221 -0.00215 -0.00440 2.13189 D11 -2.13446 0.00020 0.00221 0.00156 0.00382 -2.13065 D12 -3.14136 0.00000 0.00004 -0.00008 -0.00004 -3.14140 D13 -1.00552 -0.00022 -0.00218 -0.00210 -0.00432 -1.00984 D14 1.00691 0.00020 0.00224 0.00161 0.00390 1.01081 D15 0.00014 0.00000 0.00004 -0.00005 0.00000 0.00014 D16 -3.14151 0.00000 0.00003 0.00001 0.00004 -3.14147 D17 -3.14122 0.00000 0.00001 -0.00010 -0.00009 -3.14131 D18 0.00031 0.00000 0.00000 -0.00005 -0.00005 0.00026 D19 0.00049 0.00000 0.00000 -0.00013 -0.00012 0.00037 D20 2.13623 -0.00022 -0.00220 -0.00213 -0.00437 2.13186 D21 -2.13429 0.00019 0.00220 0.00153 0.00378 -2.13052 D22 -3.14132 0.00000 0.00003 -0.00007 -0.00004 -3.14136 D23 -1.00558 -0.00022 -0.00217 -0.00208 -0.00429 -1.00987 D24 1.00708 0.00020 0.00223 0.00159 0.00386 1.01094 D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 3.14156 0.00000 -0.00001 0.00004 0.00004 -3.14159 D27 -3.14151 0.00000 0.00001 -0.00006 -0.00005 -3.14156 D28 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D29 -0.00012 0.00000 -0.00002 0.00004 0.00002 -0.00010 D30 3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14151 D31 3.14154 0.00000 -0.00002 -0.00001 -0.00003 3.14151 D32 0.00002 0.00000 -0.00001 -0.00008 -0.00009 -0.00007 D33 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D34 -3.14151 0.00000 0.00001 -0.00006 -0.00005 -3.14156 D35 3.14155 0.00000 -0.00001 0.00005 0.00005 -3.14159 D36 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D37 1.99411 -0.00005 -0.00193 -0.00054 -0.00247 1.99165 D38 -0.13136 -0.00009 -0.00466 0.00047 -0.00418 -0.13554 D39 -2.16411 -0.00002 0.00094 -0.00151 -0.00059 -2.16470 D40 -1.99455 0.00005 0.00196 0.00059 0.00254 -1.99201 D41 2.16316 0.00002 -0.00078 0.00160 0.00083 2.16399 D42 0.13042 0.00008 0.00482 -0.00038 0.00442 0.13484 D43 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D44 -2.12567 -0.00003 -0.00274 0.00105 -0.00167 -2.12734 D45 2.12477 0.00003 0.00286 -0.00093 0.00192 2.12669 D46 -1.99445 0.00005 0.00195 0.00059 0.00254 -1.99192 D47 2.16326 0.00002 -0.00079 0.00159 0.00082 2.16408 D48 0.13051 0.00008 0.00481 -0.00038 0.00442 0.13493 D49 1.99415 -0.00006 -0.00192 -0.00054 -0.00246 1.99168 D50 -0.13132 -0.00009 -0.00466 0.00046 -0.00418 -0.13550 D51 -2.16407 -0.00002 0.00094 -0.00151 -0.00059 -2.16465 D52 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D53 -2.12559 -0.00003 -0.00274 0.00104 -0.00167 -2.12727 D54 2.12484 0.00003 0.00286 -0.00093 0.00192 2.12676 Item Value Threshold Converged? Maximum Force 0.008721 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.012252 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-1.628568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013321 0.013873 0.000265 2 6 0 1.432461 0.013830 -0.000331 3 6 0 2.132482 1.218538 -0.000617 4 6 0 1.420692 2.428480 -0.000139 5 6 0 0.025199 2.428515 0.000634 6 6 0 -0.686650 1.218607 0.000829 7 1 0 3.220480 1.226250 -0.001187 8 1 0 1.967801 3.370544 -0.000365 9 1 0 -0.521860 3.370607 0.001076 10 1 0 -1.774646 1.226368 0.001398 11 16 0 0.722724 -2.490123 -0.000355 12 8 0 0.722406 -3.226918 -1.249241 13 8 0 0.723013 -3.227284 1.248315 14 6 0 2.073918 -1.330329 -0.000433 15 1 0 2.745423 -1.467737 -0.871493 16 1 0 2.745130 -1.467964 0.870910 17 6 0 -0.628222 -1.330267 0.000064 18 1 0 -1.299754 -1.467759 0.871110 19 1 0 -1.299542 -1.467561 -0.871269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419140 0.000000 3 C 2.437634 1.393324 0.000000 4 C 2.794820 2.414679 1.403783 0.000000 5 C 2.414671 2.794833 2.429957 1.395494 0.000000 6 C 1.393321 2.437646 2.819132 2.429956 1.403783 7 H 3.428662 2.160318 1.088025 2.164392 3.413981 8 H 3.884228 3.399135 2.158298 1.089409 2.158963 9 H 3.399129 3.884241 3.417154 2.158962 1.089409 10 H 2.160317 3.428671 3.907136 3.413980 2.164393 11 S 2.602547 2.602596 3.967566 4.967879 4.967851 12 O 3.544968 3.544912 4.827987 5.833643 5.833714 13 O 3.544910 3.545032 4.828226 5.833786 5.833671 14 C 2.460272 1.489372 2.549539 3.815148 4.280906 15 H 3.227926 2.162830 2.889670 4.206504 4.831253 16 H 3.227482 2.162839 2.890015 4.206559 4.830937 17 C 1.489394 2.460287 3.757379 4.280915 3.815155 18 H 2.162816 3.227927 4.444811 4.831209 4.206445 19 H 2.162829 3.227521 4.444316 4.830908 4.206490 6 7 8 9 10 6 C 0.000000 7 H 3.907138 0.000000 8 H 3.417154 2.483385 0.000000 9 H 2.158300 4.313164 2.489662 0.000000 10 H 1.088024 4.995126 4.313166 2.483391 0.000000 11 S 3.967495 4.477746 5.991463 5.991423 4.477630 12 O 4.828127 5.256303 6.829144 6.829263 5.256532 13 O 4.827972 5.256668 6.829350 6.829163 5.256245 14 C 3.757367 2.801910 4.702070 5.369997 4.620405 15 H 4.444830 2.870658 4.977200 5.903057 5.333963 16 H 4.444302 2.871463 4.977400 5.902678 5.333278 17 C 2.549544 4.620421 5.370006 4.702078 2.801906 18 H 2.889611 5.333957 5.903013 4.977134 2.870583 19 H 2.889929 5.333315 5.902648 4.977313 2.871328 11 12 13 14 15 11 S 0.000000 12 O 1.450029 0.000000 13 O 1.450029 2.497556 0.000000 14 C 1.780687 2.642566 2.642490 0.000000 15 H 2.428058 2.707399 3.417563 1.108398 0.000000 16 H 2.427764 3.417656 2.706769 1.108471 1.742403 17 C 1.780540 2.642394 2.642468 2.702140 3.487118 18 H 2.427982 3.417552 2.707359 3.487138 4.404557 19 H 2.427691 2.706746 3.417600 3.486748 4.044964 16 17 18 19 16 H 0.000000 17 C 3.486666 0.000000 18 H 4.044884 1.108413 0.000000 19 H 4.403925 1.108486 1.742379 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 0.697764 -0.709544 -0.000014 2 6 0 0.697789 0.709595 -0.000006 3 6 0 1.902531 1.409558 0.000137 4 6 0 3.112439 0.697709 0.000103 5 6 0 3.112406 -0.697784 -0.000092 6 6 0 1.902463 -1.409574 -0.000139 7 1 0 1.910296 2.497556 0.000258 8 1 0 4.054529 1.244773 0.000218 9 1 0 4.054471 -1.244889 -0.000192 10 1 0 1.910172 -2.497570 -0.000257 11 16 0 -1.806199 -0.000019 0.000006 12 8 0 -2.543147 0.000215 1.248801 13 8 0 -2.543206 -0.000213 -1.248755 14 6 0 -0.646339 1.351117 -0.000334 15 1 0 -0.783821 2.022990 0.870431 16 1 0 -0.783834 2.021975 -0.871972 17 6 0 -0.646409 -1.351023 0.000288 18 1 0 -0.783826 -2.022908 -0.870496 19 1 0 -0.783841 -2.021974 0.871883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5219161 0.6758691 0.6000348 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 340.8731618763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101593981153 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000730109 0.001036633 -0.000008107 2 6 0.000729375 0.001043408 0.000008788 3 6 -0.001116381 0.000826849 0.000003603 4 6 0.000323845 -0.000905762 -0.000001301 5 6 -0.000323540 -0.000904984 0.000000765 6 6 0.001117079 0.000827757 -0.000003384 7 1 0.000108186 -0.000213160 0.000001157 8 1 -0.000223586 0.000075041 0.000000448 9 1 0.000223249 0.000074904 -0.000000306 10 1 -0.000108601 -0.000212782 -0.000001141 11 16 0.000041193 -0.002839055 -0.000000836 12 8 0.000000931 0.001693733 0.003142206 13 8 -0.000001033 0.001694490 -0.003141216 14 6 -0.001058177 -0.001575170 0.000027058 15 1 0.000169075 0.000218493 -0.000956872 16 1 0.000172925 0.000238380 0.000933829 17 6 0.001013504 -0.001531929 -0.000027732 18 1 -0.000167123 0.000216378 0.000956995 19 1 -0.000170811 0.000236778 -0.000933953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142206 RMS 0.000969569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003566958 RMS 0.000560870 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 Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.98D-04 DEPred=-1.63D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.2045D+00 1.0051D-01 Trust test= 1.22D+00 RLast= 3.35D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01690 0.02002 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04409 Eigenvalues --- 0.05677 0.06846 0.07708 0.08019 0.09066 Eigenvalues --- 0.09209 0.09595 0.09901 0.11817 0.12364 Eigenvalues --- 0.12403 0.15405 0.15572 0.16000 0.16000 Eigenvalues --- 0.16025 0.21484 0.22000 0.22557 0.24106 Eigenvalues --- 0.24665 0.27485 0.33654 0.33746 0.33804 Eigenvalues --- 0.33825 0.35315 0.37228 0.37230 0.37230 Eigenvalues --- 0.37344 0.38854 0.41938 0.43477 0.46356 Eigenvalues --- 0.47664 0.51230 0.63957 0.77474 1.11901 Eigenvalues --- 1.24792 RFO step: Lambda=-5.26476363D-05 EMin= 1.61813181D-02 Quartic linear search produced a step of 0.27392. Iteration 1 RMS(Cart)= 0.00145125 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68179 -0.00002 0.00104 -0.00032 0.00072 2.68251 R2 2.63299 -0.00045 0.00132 -0.00127 0.00004 2.63304 R3 2.81455 0.00064 0.00116 0.00089 0.00205 2.81659 R4 2.63300 -0.00045 0.00132 -0.00127 0.00004 2.63304 R5 2.81451 0.00065 0.00116 0.00090 0.00206 2.81657 R6 2.65277 -0.00096 -0.00012 -0.00263 -0.00275 2.65001 R7 2.05607 0.00011 0.00039 0.00020 0.00059 2.05666 R8 2.63710 -0.00039 0.00180 -0.00191 -0.00011 2.63699 R9 2.05868 -0.00005 0.00056 -0.00048 0.00008 2.05876 R10 2.65276 -0.00096 -0.00012 -0.00263 -0.00275 2.65001 R11 2.05868 -0.00005 0.00056 -0.00048 0.00008 2.05876 R12 2.05607 0.00011 0.00039 0.00020 0.00059 2.05666 R13 2.74016 -0.00357 -0.00303 -0.00249 -0.00552 2.73463 R14 2.74016 -0.00357 -0.00303 -0.00249 -0.00552 2.73463 R15 3.36501 -0.00055 0.00202 -0.00254 -0.00051 3.36450 R16 3.36473 -0.00050 0.00205 -0.00249 -0.00044 3.36429 R17 2.09457 0.00083 -0.00008 0.00207 0.00199 2.09656 R18 2.09471 0.00081 -0.00010 0.00203 0.00193 2.09663 R19 2.09460 0.00083 -0.00009 0.00207 0.00198 2.09658 R20 2.09473 0.00081 -0.00011 0.00203 0.00192 2.09665 A1 2.09717 -0.00013 -0.00025 -0.00042 -0.00068 2.09650 A2 2.01608 -0.00034 0.00007 -0.00114 -0.00107 2.01501 A3 2.16993 0.00047 0.00018 0.00156 0.00175 2.17168 A4 2.09715 -0.00013 -0.00025 -0.00042 -0.00067 2.09648 A5 2.01608 -0.00034 0.00007 -0.00114 -0.00107 2.01501 A6 2.16995 0.00046 0.00018 0.00156 0.00174 2.17169 A7 2.08345 0.00006 0.00035 0.00018 0.00054 2.08398 A8 2.10427 -0.00025 -0.00144 -0.00097 -0.00242 2.10185 A9 2.09547 0.00019 0.00109 0.00079 0.00188 2.09735 A10 2.10258 0.00007 -0.00010 0.00023 0.00013 2.10271 A11 2.08368 0.00020 0.00100 0.00113 0.00213 2.08581 A12 2.09692 -0.00027 -0.00090 -0.00136 -0.00226 2.09466 A13 2.10258 0.00007 -0.00010 0.00023 0.00013 2.10271 A14 2.09692 -0.00027 -0.00090 -0.00136 -0.00226 2.09466 A15 2.08369 0.00020 0.00100 0.00112 0.00213 2.08581 A16 2.08344 0.00006 0.00035 0.00019 0.00054 2.08398 A17 2.10427 -0.00025 -0.00144 -0.00097 -0.00242 2.10186 A18 2.09547 0.00019 0.00109 0.00079 0.00188 2.09735 A19 2.07529 -0.00014 0.00149 -0.00114 0.00035 2.07564 A20 1.90824 0.00008 -0.00037 0.00049 0.00012 1.90836 A21 1.90819 0.00008 -0.00038 0.00047 0.00009 1.90828 A22 1.90816 0.00008 -0.00038 0.00047 0.00010 1.90826 A23 1.90827 0.00008 -0.00038 0.00049 0.00012 1.90839 A24 1.72284 -0.00018 -0.00032 -0.00070 -0.00102 1.72181 A25 1.83486 0.00043 0.00009 0.00150 0.00159 1.83645 A26 1.95289 -0.00034 0.00103 -0.00298 -0.00195 1.95094 A27 1.95282 -0.00035 0.00103 -0.00306 -0.00203 1.95079 A28 1.95951 -0.00007 -0.00149 0.00049 -0.00099 1.95852 A29 1.95905 -0.00005 -0.00141 0.00070 -0.00071 1.95834 A30 1.80854 0.00034 0.00074 0.00314 0.00387 1.81242 A31 1.83492 0.00042 0.00009 0.00149 0.00158 1.83650 A32 1.95283 -0.00033 0.00104 -0.00296 -0.00192 1.95090 A33 1.95277 -0.00034 0.00104 -0.00305 -0.00201 1.95075 A34 1.95957 -0.00007 -0.00149 0.00048 -0.00102 1.95856 A35 1.95912 -0.00005 -0.00142 0.00068 -0.00074 1.95838 A36 1.80847 0.00034 0.00075 0.00315 0.00389 1.81237 D1 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D2 3.14124 0.00000 0.00002 0.00009 0.00011 3.14136 D3 3.14125 0.00000 0.00002 0.00009 0.00011 3.14136 D4 -0.00047 0.00000 0.00005 0.00011 0.00015 -0.00032 D5 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D6 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14151 D7 -3.14132 0.00000 -0.00002 -0.00007 -0.00009 -3.14141 D8 0.00026 0.00000 -0.00001 -0.00006 -0.00008 0.00018 D9 0.00032 0.00000 -0.00003 -0.00008 -0.00011 0.00021 D10 2.13189 -0.00001 -0.00121 -0.00023 -0.00144 2.13045 D11 -2.13065 -0.00001 0.00105 -0.00012 0.00092 -2.12973 D12 -3.14140 0.00000 -0.00001 -0.00006 -0.00007 -3.14147 D13 -1.00984 0.00000 -0.00118 -0.00021 -0.00140 -1.01124 D14 1.01081 -0.00001 0.00107 -0.00011 0.00096 1.01178 D15 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D16 -3.14147 0.00000 0.00001 -0.00005 -0.00004 -3.14151 D17 -3.14131 0.00000 -0.00002 -0.00007 -0.00010 -3.14141 D18 0.00026 0.00000 -0.00001 -0.00007 -0.00008 0.00018 D19 0.00037 0.00000 -0.00003 -0.00008 -0.00011 0.00026 D20 2.13186 0.00000 -0.00120 -0.00021 -0.00141 2.13044 D21 -2.13052 -0.00001 0.00103 -0.00014 0.00089 -2.12962 D22 -3.14136 0.00000 -0.00001 -0.00006 -0.00007 -3.14143 D23 -1.00987 0.00000 -0.00118 -0.00019 -0.00137 -1.01124 D24 1.01094 -0.00001 0.00106 -0.00012 0.00094 1.01188 D25 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D26 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D27 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D29 -0.00010 0.00000 0.00001 0.00002 0.00002 -0.00007 D30 3.14151 0.00000 -0.00001 0.00002 0.00001 3.14152 D31 3.14151 0.00000 -0.00001 0.00002 0.00002 3.14153 D32 -0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00006 D33 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D34 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D35 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D36 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D37 1.99165 0.00003 -0.00068 0.00039 -0.00028 1.99136 D38 -0.13554 0.00020 -0.00114 0.00278 0.00163 -0.13391 D39 -2.16470 -0.00015 -0.00016 -0.00198 -0.00214 -2.16684 D40 -1.99201 -0.00003 0.00070 -0.00035 0.00034 -1.99166 D41 2.16399 0.00014 0.00023 0.00203 0.00226 2.16625 D42 0.13484 -0.00020 0.00121 -0.00273 -0.00152 0.13332 D43 -0.00015 0.00000 0.00001 0.00003 0.00004 -0.00011 D44 -2.12734 0.00017 -0.00046 0.00241 0.00196 -2.12538 D45 2.12669 -0.00018 0.00053 -0.00235 -0.00182 2.12487 D46 -1.99192 -0.00003 0.00069 -0.00036 0.00034 -1.99158 D47 2.16408 0.00015 0.00023 0.00202 0.00225 2.16633 D48 0.13493 -0.00021 0.00121 -0.00273 -0.00152 0.13341 D49 1.99168 0.00003 -0.00068 0.00039 -0.00028 1.99140 D50 -0.13550 0.00020 -0.00114 0.00277 0.00163 -0.13387 D51 -2.16465 -0.00015 -0.00016 -0.00198 -0.00214 -2.16679 D52 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00005 D53 -2.12727 0.00017 -0.00046 0.00241 0.00195 -2.12532 D54 2.12676 -0.00018 0.00053 -0.00235 -0.00182 2.12494 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.004517 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-3.595731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013122 0.014557 0.000228 2 6 0 1.432643 0.014511 -0.000291 3 6 0 2.131873 1.219704 -0.000496 4 6 0 1.420666 2.428299 -0.000075 5 6 0 0.025231 2.428340 0.000567 6 6 0 -0.686046 1.219785 0.000710 7 1 0 3.220195 1.225513 -0.000973 8 1 0 1.965667 3.371632 -0.000245 9 1 0 -0.519715 3.371704 0.000955 10 1 0 -1.774366 1.225657 0.001186 11 16 0 0.722735 -2.491635 -0.000355 12 8 0 0.722369 -3.226729 -1.246851 13 8 0 0.723073 -3.227094 1.245926 14 6 0 2.073124 -1.331321 -0.000463 15 1 0 2.743576 -1.468050 -0.873779 16 1 0 2.743557 -1.468124 0.872906 17 6 0 -0.627448 -1.331248 0.000094 18 1 0 -1.297911 -1.468093 0.873399 19 1 0 -1.297967 -1.467740 -0.873272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419522 0.000000 3 C 2.437517 1.393346 0.000000 4 C 2.794161 2.413818 1.402326 0.000000 5 C 2.413814 2.794169 2.428733 1.395435 0.000000 6 C 1.393345 2.437525 2.817919 2.428732 1.402327 7 H 3.428080 2.159136 1.088337 2.164486 3.413882 8 H 3.883604 3.399173 2.158337 1.089450 2.157566 9 H 3.399169 3.883613 3.414971 2.157566 1.089450 10 H 2.159138 3.428088 3.906244 3.413881 2.164485 11 S 2.604717 2.604753 3.969850 4.969192 4.969172 12 O 3.544597 3.544578 4.828133 5.832788 5.832826 13 O 3.544586 3.544650 4.828281 5.832892 5.832824 14 C 2.460691 1.490462 2.551701 3.815815 4.281229 15 H 3.227599 2.163218 2.891509 4.206541 4.830708 16 H 3.227256 2.163139 2.891610 4.206453 4.830393 17 C 1.490477 2.460700 3.757820 4.281235 3.815822 18 H 2.163211 3.227596 4.444250 4.830682 4.206510 19 H 2.163137 3.227289 4.443861 4.830379 4.206410 6 7 8 9 10 6 C 0.000000 7 H 3.906245 0.000000 8 H 3.414971 2.485894 0.000000 9 H 2.158338 4.311968 2.485382 0.000000 10 H 1.088337 4.994561 4.311967 2.485894 0.000000 11 S 3.969799 4.478225 5.993562 5.993533 4.478145 12 O 4.828201 5.254884 6.829215 6.829283 5.254999 13 O 4.828137 5.255100 6.829360 6.829246 5.254861 14 C 3.757813 2.802351 4.704180 5.370406 4.619667 15 H 4.444265 2.871278 4.979028 5.902325 5.332300 16 H 4.443844 2.871677 4.979030 5.901963 5.331789 17 C 2.551706 4.619674 5.370412 4.704186 2.802354 18 H 2.891479 5.332290 5.902298 4.978994 2.871246 19 H 2.891553 5.331820 5.901949 4.978972 2.871588 11 12 13 14 15 11 S 0.000000 12 O 1.447105 0.000000 13 O 1.447105 2.492776 0.000000 14 C 1.780416 2.640188 2.640091 0.000000 15 H 2.427838 2.705072 3.416112 1.109451 0.000000 16 H 2.427731 3.416322 2.704713 1.109490 1.746685 17 C 1.780307 2.640023 2.640120 2.700573 3.485136 18 H 2.427776 3.416107 2.705039 3.485143 4.402982 19 H 2.427671 2.704693 3.416274 3.484920 4.041544 16 17 18 19 16 H 0.000000 17 C 3.484854 0.000000 18 H 4.041468 1.109463 0.000000 19 H 4.402619 1.109502 1.746671 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 0.698599 -0.709743 -0.000023 2 6 0 0.698617 0.709778 0.000001 3 6 0 1.903841 1.408954 0.000110 4 6 0 3.112405 0.697692 0.000085 5 6 0 3.112382 -0.697744 -0.000071 6 6 0 1.903795 -1.408965 -0.000114 7 1 0 1.909700 2.497275 0.000209 8 1 0 4.055762 1.242650 0.000180 9 1 0 4.055721 -1.242732 -0.000154 10 1 0 1.909617 -2.497286 -0.000210 11 16 0 -1.807562 -0.000016 0.000006 12 8 0 -2.542808 0.000085 1.246412 13 8 0 -2.542867 -0.000079 -1.246365 14 6 0 -0.647186 1.350321 -0.000214 15 1 0 -0.783991 2.021083 0.872851 16 1 0 -0.783852 2.020454 -0.873834 17 6 0 -0.647236 -1.350252 0.000169 18 1 0 -0.784004 -2.021013 -0.872918 19 1 0 -0.783864 -2.020461 0.873752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257407 0.6757667 0.5999199 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 340.9207708560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637589783 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000042581 0.000011777 -0.000001671 2 6 0.000041649 0.000015797 0.000001820 3 6 -0.000103528 -0.000201816 0.000001161 4 6 0.000273885 0.000062840 -0.000000565 5 6 -0.000273906 0.000062815 0.000000623 6 6 0.000104218 -0.000201456 -0.000001320 7 1 0.000039104 -0.000043878 0.000000857 8 1 -0.000028046 0.000023987 0.000000519 9 1 0.000028000 0.000023960 -0.000000549 10 1 -0.000039173 -0.000043968 -0.000000789 11 16 0.000032377 -0.000013105 -0.000000251 12 8 0.000002810 0.000268432 0.000687379 13 8 -0.000003835 0.000268632 -0.000687000 14 6 -0.000477822 -0.000643662 0.000012019 15 1 -0.000029305 0.000255419 -0.000343627 16 1 -0.000026690 0.000256739 0.000332101 17 6 0.000444087 -0.000613640 -0.000012181 18 1 0.000030613 0.000254723 0.000343385 19 1 0.000028144 0.000256403 -0.000331911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687379 RMS 0.000240706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728446 RMS 0.000150955 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 3 4 5 6 7 8 DE= -4.36D-05 DEPred=-3.60D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.2045D+00 4.8383D-02 Trust test= 1.21D+00 RLast= 1.61D-02 DXMaxT set to 7.16D-01 ITU= 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 0.04410 Eigenvalues --- 0.05679 0.06849 0.07216 0.08027 0.08625 Eigenvalues --- 0.09071 0.09599 0.09902 0.11634 0.12371 Eigenvalues --- 0.12393 0.15358 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21055 0.22000 0.22572 0.24108 Eigenvalues --- 0.24665 0.27840 0.33654 0.33766 0.33775 Eigenvalues --- 0.33804 0.35315 0.37227 0.37230 0.37230 Eigenvalues --- 0.37318 0.38145 0.41937 0.45087 0.47659 Eigenvalues --- 0.47668 0.54713 0.64404 0.71102 1.11900 Eigenvalues --- 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.82527037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26974 -0.26974 Iteration 1 RMS(Cart)= 0.00093025 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68251 -0.00028 0.00019 -0.00028 -0.00009 2.68242 R2 2.63304 -0.00017 0.00001 -0.00029 -0.00028 2.63276 R3 2.81659 -0.00024 0.00055 -0.00035 0.00020 2.81679 R4 2.63304 -0.00017 0.00001 -0.00029 -0.00028 2.63277 R5 2.81657 -0.00024 0.00056 -0.00035 0.00021 2.81678 R6 2.65001 0.00008 -0.00074 0.00074 0.00000 2.65001 R7 2.05666 0.00004 0.00016 0.00009 0.00025 2.05691 R8 2.63699 0.00025 -0.00003 0.00080 0.00077 2.63776 R9 2.05876 0.00001 0.00002 0.00009 0.00011 2.05887 R10 2.65001 0.00008 -0.00074 0.00074 0.00000 2.65001 R11 2.05876 0.00001 0.00002 0.00009 0.00011 2.05887 R12 2.05666 0.00004 0.00016 0.00009 0.00025 2.05691 R13 2.73463 -0.00073 -0.00149 0.00017 -0.00132 2.73331 R14 2.73463 -0.00073 -0.00149 0.00017 -0.00132 2.73331 R15 3.36450 -0.00039 -0.00014 -0.00152 -0.00166 3.36284 R16 3.36429 -0.00035 -0.00012 -0.00149 -0.00161 3.36268 R17 2.09656 0.00022 0.00054 0.00054 0.00107 2.09763 R18 2.09663 0.00021 0.00052 0.00052 0.00104 2.09768 R19 2.09658 0.00022 0.00054 0.00054 0.00107 2.09765 R20 2.09665 0.00021 0.00052 0.00052 0.00104 2.09769 A1 2.09650 0.00009 -0.00018 0.00027 0.00009 2.09658 A2 2.01501 -0.00007 -0.00029 -0.00037 -0.00066 2.01435 A3 2.17168 -0.00001 0.00047 0.00010 0.00057 2.17225 A4 2.09648 0.00009 -0.00018 0.00027 0.00009 2.09658 A5 2.01501 -0.00007 -0.00029 -0.00037 -0.00066 2.01435 A6 2.17169 -0.00002 0.00047 0.00010 0.00057 2.17226 A7 2.08398 0.00000 0.00014 -0.00008 0.00007 2.08405 A8 2.10185 -0.00004 -0.00065 0.00006 -0.00059 2.10126 A9 2.09735 0.00005 0.00051 0.00002 0.00052 2.09787 A10 2.10271 -0.00008 0.00004 -0.00019 -0.00016 2.10256 A11 2.08581 0.00008 0.00057 0.00002 0.00059 2.08640 A12 2.09466 0.00000 -0.00061 0.00018 -0.00043 2.09423 A13 2.10271 -0.00008 0.00004 -0.00019 -0.00016 2.10256 A14 2.09466 0.00000 -0.00061 0.00018 -0.00043 2.09423 A15 2.08581 0.00008 0.00057 0.00002 0.00059 2.08640 A16 2.08398 0.00000 0.00015 -0.00008 0.00007 2.08405 A17 2.10186 -0.00004 -0.00065 0.00006 -0.00059 2.10127 A18 2.09735 0.00005 0.00051 0.00002 0.00052 2.09787 A19 2.07564 -0.00011 0.00009 -0.00098 -0.00089 2.07475 A20 1.90836 0.00006 0.00003 0.00030 0.00034 1.90870 A21 1.90828 0.00006 0.00002 0.00031 0.00034 1.90862 A22 1.90826 0.00006 0.00003 0.00032 0.00034 1.90860 A23 1.90839 0.00006 0.00003 0.00030 0.00033 1.90872 A24 1.72181 -0.00013 -0.00028 -0.00008 -0.00035 1.72146 A25 1.83645 0.00014 0.00043 0.00041 0.00084 1.83729 A26 1.95094 -0.00022 -0.00052 -0.00188 -0.00241 1.94853 A27 1.95079 -0.00022 -0.00055 -0.00188 -0.00243 1.94836 A28 1.95852 0.00006 -0.00027 0.00093 0.00066 1.95918 A29 1.95834 0.00006 -0.00019 0.00096 0.00077 1.95911 A30 1.81242 0.00016 0.00104 0.00137 0.00241 1.81483 A31 1.83650 0.00013 0.00043 0.00040 0.00083 1.83732 A32 1.95090 -0.00021 -0.00052 -0.00188 -0.00240 1.94850 A33 1.95075 -0.00021 -0.00054 -0.00188 -0.00242 1.94833 A34 1.95856 0.00006 -0.00027 0.00093 0.00065 1.95921 A35 1.95838 0.00006 -0.00020 0.00096 0.00076 1.95914 A36 1.81237 0.00016 0.00105 0.00138 0.00242 1.81479 D1 -0.00015 0.00000 0.00002 0.00005 0.00007 -0.00008 D2 3.14136 0.00000 0.00003 0.00005 0.00008 3.14144 D3 3.14136 0.00000 0.00003 0.00005 0.00008 3.14144 D4 -0.00032 0.00000 0.00004 0.00005 0.00009 -0.00023 D5 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00005 D6 -3.14151 0.00000 -0.00001 -0.00003 -0.00004 -3.14155 D7 -3.14141 0.00000 -0.00002 -0.00003 -0.00006 -3.14146 D8 0.00018 0.00000 -0.00002 -0.00003 -0.00005 0.00012 D9 0.00021 0.00000 -0.00003 -0.00004 -0.00007 0.00014 D10 2.13045 0.00003 -0.00039 0.00028 -0.00011 2.13034 D11 -2.12973 -0.00004 0.00025 -0.00039 -0.00014 -2.12987 D12 -3.14147 0.00000 -0.00002 -0.00004 -0.00006 -3.14153 D13 -1.01124 0.00003 -0.00038 0.00028 -0.00010 -1.01133 D14 1.01178 -0.00004 0.00026 -0.00039 -0.00013 1.01165 D15 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00005 D16 -3.14151 0.00000 -0.00001 -0.00003 -0.00004 -3.14155 D17 -3.14141 0.00000 -0.00003 -0.00003 -0.00006 -3.14146 D18 0.00018 0.00000 -0.00002 -0.00003 -0.00006 0.00013 D19 0.00026 0.00000 -0.00003 -0.00004 -0.00007 0.00019 D20 2.13044 0.00003 -0.00038 0.00029 -0.00010 2.13034 D21 -2.12962 -0.00004 0.00024 -0.00040 -0.00016 -2.12978 D22 -3.14143 0.00000 -0.00002 -0.00004 -0.00006 -3.14148 D23 -1.01124 0.00003 -0.00037 0.00029 -0.00008 -1.01133 D24 1.01188 -0.00004 0.00025 -0.00040 -0.00014 1.01173 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00007 0.00000 0.00001 0.00003 0.00003 -0.00004 D30 3.14152 0.00000 0.00000 0.00002 0.00003 3.14155 D31 3.14153 0.00000 0.00000 0.00002 0.00003 3.14155 D32 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D35 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D36 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D37 1.99136 0.00003 -0.00008 0.00042 0.00035 1.99171 D38 -0.13391 0.00017 0.00044 0.00192 0.00237 -0.13154 D39 -2.16684 -0.00011 -0.00058 -0.00106 -0.00164 -2.16848 D40 -1.99166 -0.00003 0.00009 -0.00039 -0.00029 -1.99196 D41 2.16625 0.00012 0.00061 0.00112 0.00173 2.16798 D42 0.13332 -0.00017 -0.00041 -0.00187 -0.00228 0.13104 D43 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D44 -2.12538 0.00014 0.00053 0.00152 0.00204 -2.12334 D45 2.12487 -0.00014 -0.00049 -0.00147 -0.00196 2.12291 D46 -1.99158 -0.00003 0.00009 -0.00039 -0.00030 -1.99188 D47 2.16633 0.00012 0.00061 0.00111 0.00172 2.16805 D48 0.13341 -0.00017 -0.00041 -0.00188 -0.00229 0.13112 D49 1.99140 0.00003 -0.00008 0.00042 0.00035 1.99175 D50 -0.13387 0.00017 0.00044 0.00193 0.00237 -0.13150 D51 -2.16679 -0.00011 -0.00058 -0.00106 -0.00164 -2.16843 D52 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D53 -2.12532 0.00014 0.00053 0.00151 0.00204 -2.12328 D54 2.12494 -0.00014 -0.00049 -0.00147 -0.00196 2.12298 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-5.805998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013140 0.014461 0.000214 2 6 0 1.432616 0.014414 -0.000275 3 6 0 2.131885 1.219415 -0.000423 4 6 0 1.420871 2.428125 -0.000029 5 6 0 0.025028 2.428168 0.000521 6 6 0 -0.686059 1.219501 0.000638 7 1 0 3.220344 1.224481 -0.000838 8 1 0 1.965495 3.371744 -0.000155 9 1 0 -0.519539 3.371819 0.000864 10 1 0 -1.774517 1.224635 0.001052 11 16 0 0.722743 -2.491926 -0.000354 12 8 0 0.722349 -3.227218 -1.245919 13 8 0 0.723104 -3.227582 1.244995 14 6 0 2.072259 -1.331939 -0.000496 15 1 0 2.742315 -1.466707 -0.875142 16 1 0 2.742442 -1.466743 0.874075 17 6 0 -0.626593 -1.331860 0.000127 18 1 0 -1.296652 -1.466757 0.874763 19 1 0 -1.296853 -1.466363 -0.874444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419477 0.000000 3 C 2.437416 1.393199 0.000000 4 C 2.794187 2.413740 1.402327 0.000000 5 C 2.413736 2.794193 2.428977 1.395843 0.000000 6 C 1.393198 2.437421 2.817944 2.428977 1.402327 7 H 3.427872 2.158757 1.088471 2.164916 3.414514 8 H 3.883689 3.399356 2.158750 1.089510 2.157718 9 H 3.399353 3.883694 3.415098 2.157719 1.089509 10 H 2.158758 3.427877 3.906406 3.414513 2.164915 11 S 2.604902 2.604930 3.969853 4.969335 4.969320 12 O 3.544617 3.544614 4.828105 5.832931 5.832947 13 O 3.544626 3.544664 4.828200 5.833009 5.832970 14 C 2.460237 1.490574 2.552051 3.816070 4.281304 15 H 3.226221 2.162042 2.890158 4.204968 4.829129 16 H 3.225940 2.161934 2.890151 4.204831 4.828847 17 C 1.490583 2.460243 3.757420 4.281308 3.816074 18 H 2.162036 3.226215 4.442560 4.829110 4.204947 19 H 2.161932 3.225969 4.442247 4.828837 4.204796 6 7 8 9 10 6 C 0.000000 7 H 3.906406 0.000000 8 H 3.415097 2.487043 0.000000 9 H 2.158750 4.312515 2.485035 0.000000 10 H 1.088470 4.994861 4.312514 2.487041 0.000000 11 S 3.969814 4.477688 5.993918 5.993895 4.477626 12 O 4.828129 5.254315 6.829615 6.829645 5.254357 13 O 4.828117 5.254443 6.829717 6.829650 5.254307 14 C 3.757415 2.802389 4.704894 5.370546 4.618848 15 H 4.442573 2.869741 4.977917 5.900713 5.330367 16 H 4.442232 2.869938 4.977838 5.900398 5.329972 17 C 2.552054 4.618853 5.370550 4.704897 2.802391 18 H 2.890139 5.330355 5.900693 4.977894 2.869724 19 H 2.890105 5.330000 5.900388 4.977790 2.869866 11 12 13 14 15 11 S 0.000000 12 O 1.446404 0.000000 13 O 1.446404 2.490914 0.000000 14 C 1.779540 2.639208 2.639115 0.000000 15 H 2.427961 2.705021 3.416559 1.110019 0.000000 16 H 2.427923 3.416786 2.704785 1.110042 1.749217 17 C 1.779456 2.639063 2.639155 2.698852 3.483363 18 H 2.427913 3.416560 2.704994 3.483363 4.401752 19 H 2.427876 2.704769 3.416744 3.483213 4.039168 16 17 18 19 16 H 0.000000 17 C 3.483156 0.000000 18 H 4.039094 1.110029 0.000000 19 H 4.401503 1.110051 1.749207 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 0.698765 -0.709725 -0.000032 2 6 0 0.698779 0.709752 0.000009 3 6 0 1.903810 1.408968 0.000085 4 6 0 3.112490 0.697902 0.000063 5 6 0 3.112472 -0.697942 -0.000049 6 6 0 1.903774 -1.408976 -0.000089 7 1 0 1.908923 2.497426 0.000158 8 1 0 4.056131 1.242485 0.000133 9 1 0 4.056100 -1.242550 -0.000105 10 1 0 1.908860 -2.497435 -0.000160 11 16 0 -1.807592 -0.000013 0.000006 12 8 0 -2.543037 0.000016 1.245480 13 8 0 -2.543096 -0.000012 -1.245434 14 6 0 -0.647547 1.349453 -0.000135 15 1 0 -0.782393 2.019790 0.874283 16 1 0 -0.782214 2.019367 -0.874934 17 6 0 -0.647584 -1.349399 0.000091 18 1 0 -0.782404 -2.019728 -0.874351 19 1 0 -0.782224 -2.019378 0.874856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274182 0.6757739 0.5999272 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 340.9438277422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644328140 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000168723 -0.000095559 -0.000000130 2 6 -0.000168711 -0.000093230 0.000000129 3 6 0.000037348 -0.000077022 0.000000348 4 6 -0.000059824 0.000046104 -0.000000608 5 6 0.000059730 0.000045957 0.000000673 6 6 -0.000037019 -0.000076379 -0.000000379 7 1 -0.000018465 0.000027382 0.000000406 8 1 -0.000021136 -0.000046591 0.000000437 9 1 0.000021159 -0.000046543 -0.000000483 10 1 0.000018402 0.000027252 -0.000000375 11 16 0.000025342 0.000168293 -0.000000104 12 8 0.000003171 -0.000038406 -0.000019752 13 8 -0.000004105 -0.000038333 0.000019915 14 6 0.000127310 -0.000123845 0.000006213 15 1 -0.000093547 0.000108620 -0.000033885 16 1 -0.000090610 0.000103063 0.000027873 17 6 -0.000154331 -0.000101965 -0.000006157 18 1 0.000094675 0.000108274 0.000033362 19 1 0.000091889 0.000102928 -0.000027482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168723 RMS 0.000071271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191810 RMS 0.000041970 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 3 4 5 6 7 8 9 DE= -6.74D-06 DEPred=-5.81D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.2045D+00 3.1121D-02 Trust test= 1.16D+00 RLast= 1.04D-02 DXMaxT set to 7.16D-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 --- 0.05671 0.05885 0.06854 0.08040 0.08118 Eigenvalues --- 0.09069 0.09599 0.09899 0.11657 0.12371 Eigenvalues --- 0.12391 0.15394 0.15635 0.16000 0.16000 Eigenvalues --- 0.16065 0.21911 0.22000 0.22720 0.24109 Eigenvalues --- 0.24665 0.28661 0.33654 0.33754 0.33804 Eigenvalues --- 0.33978 0.35314 0.37228 0.37230 0.37230 Eigenvalues --- 0.37280 0.38502 0.41937 0.45442 0.47663 Eigenvalues --- 0.47961 0.53189 0.66575 0.71152 1.11899 Eigenvalues --- 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.09883797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29352 -0.35877 0.06525 Iteration 1 RMS(Cart)= 0.00036214 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68242 -0.00019 -0.00007 -0.00031 -0.00038 2.68204 R2 2.63276 -0.00003 -0.00008 0.00007 -0.00001 2.63275 R3 2.81679 -0.00015 -0.00007 -0.00009 -0.00017 2.81662 R4 2.63277 -0.00003 -0.00008 0.00007 -0.00001 2.63275 R5 2.81678 -0.00015 -0.00007 -0.00009 -0.00016 2.81661 R6 2.65001 0.00000 0.00018 -0.00018 0.00000 2.65001 R7 2.05691 -0.00002 0.00004 -0.00007 -0.00003 2.05688 R8 2.63776 -0.00009 0.00023 -0.00039 -0.00016 2.63760 R9 2.05887 -0.00005 0.00003 -0.00019 -0.00016 2.05871 R10 2.65001 0.00000 0.00018 -0.00018 0.00000 2.65001 R11 2.05887 -0.00005 0.00003 -0.00019 -0.00016 2.05871 R12 2.05691 -0.00002 0.00004 -0.00007 -0.00003 2.05688 R13 2.73331 0.00004 -0.00003 -0.00001 -0.00004 2.73327 R14 2.73331 0.00004 -0.00003 -0.00001 -0.00004 2.73327 R15 3.36284 -0.00004 -0.00045 0.00018 -0.00027 3.36257 R16 3.36268 -0.00001 -0.00044 0.00020 -0.00024 3.36245 R17 2.09763 -0.00004 0.00019 -0.00017 0.00002 2.09765 R18 2.09768 -0.00005 0.00018 -0.00017 0.00001 2.09768 R19 2.09765 -0.00004 0.00018 -0.00017 0.00001 2.09766 R20 2.09769 -0.00005 0.00018 -0.00018 0.00000 2.09770 A1 2.09658 0.00002 0.00007 -0.00001 0.00005 2.09664 A2 2.01435 0.00004 -0.00012 0.00016 0.00003 2.01438 A3 2.17225 -0.00006 0.00005 -0.00014 -0.00009 2.17216 A4 2.09658 0.00002 0.00007 -0.00001 0.00006 2.09663 A5 2.01435 0.00004 -0.00012 0.00016 0.00003 2.01439 A6 2.17226 -0.00006 0.00005 -0.00014 -0.00009 2.17217 A7 2.08405 -0.00001 -0.00002 -0.00005 -0.00006 2.08399 A8 2.10126 0.00003 -0.00002 0.00022 0.00021 2.10147 A9 2.09787 -0.00002 0.00003 -0.00018 -0.00015 2.09773 A10 2.10256 -0.00001 -0.00006 0.00006 0.00000 2.10256 A11 2.08640 0.00000 0.00003 -0.00002 0.00001 2.08641 A12 2.09423 0.00001 0.00002 -0.00003 -0.00001 2.09421 A13 2.10256 -0.00001 -0.00006 0.00006 0.00000 2.10256 A14 2.09423 0.00001 0.00002 -0.00004 -0.00001 2.09421 A15 2.08640 0.00000 0.00003 -0.00002 0.00001 2.08641 A16 2.08405 -0.00001 -0.00001 -0.00004 -0.00006 2.08399 A17 2.10127 0.00003 -0.00002 0.00022 0.00021 2.10147 A18 2.09787 -0.00002 0.00003 -0.00018 -0.00015 2.09772 A19 2.07475 -0.00002 -0.00028 0.00002 -0.00027 2.07448 A20 1.90870 0.00001 0.00009 -0.00002 0.00007 1.90877 A21 1.90862 0.00002 0.00009 -0.00001 0.00008 1.90871 A22 1.90860 0.00002 0.00009 0.00000 0.00009 1.90869 A23 1.90872 0.00001 0.00009 -0.00003 0.00006 1.90878 A24 1.72146 -0.00004 -0.00004 0.00005 0.00001 1.72147 A25 1.83729 -0.00001 0.00014 -0.00018 -0.00004 1.83725 A26 1.94853 -0.00006 -0.00058 -0.00029 -0.00087 1.94767 A27 1.94836 -0.00006 -0.00058 -0.00025 -0.00083 1.94753 A28 1.95918 0.00004 0.00026 0.00008 0.00034 1.95952 A29 1.95911 0.00003 0.00027 0.00008 0.00035 1.95946 A30 1.81483 0.00006 0.00046 0.00055 0.00100 1.81583 A31 1.83732 -0.00002 0.00014 -0.00018 -0.00004 1.83728 A32 1.94850 -0.00006 -0.00058 -0.00028 -0.00086 1.94764 A33 1.94833 -0.00005 -0.00058 -0.00025 -0.00083 1.94751 A34 1.95921 0.00004 0.00026 0.00008 0.00033 1.95954 A35 1.95914 0.00004 0.00027 0.00007 0.00034 1.95948 A36 1.81479 0.00005 0.00046 0.00056 0.00101 1.81580 D1 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00005 D2 3.14144 0.00000 0.00002 0.00002 0.00004 3.14148 D3 3.14144 0.00000 0.00002 0.00002 0.00004 3.14148 D4 -0.00023 0.00000 0.00002 0.00004 0.00005 -0.00017 D5 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D6 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D7 -3.14146 0.00000 -0.00001 -0.00002 -0.00003 -3.14150 D8 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D9 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00011 D10 2.13034 0.00000 0.00006 -0.00021 -0.00015 2.13019 D11 -2.12987 0.00000 -0.00010 0.00015 0.00004 -2.12982 D12 -3.14153 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D13 -1.01133 0.00000 0.00006 -0.00020 -0.00014 -1.01147 D14 1.01165 0.00000 -0.00010 0.00016 0.00006 1.01170 D15 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D16 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D17 -3.14146 0.00000 -0.00001 -0.00002 -0.00003 -3.14150 D18 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00010 D19 0.00019 0.00000 -0.00001 -0.00003 -0.00004 0.00015 D20 2.13034 0.00000 0.00006 -0.00021 -0.00014 2.13020 D21 -2.12978 0.00000 -0.00010 0.00014 0.00003 -2.12975 D22 -3.14148 0.00000 -0.00001 -0.00001 -0.00003 -3.14151 D23 -1.01133 0.00000 0.00006 -0.00020 -0.00013 -1.01146 D24 1.01173 0.00000 -0.00010 0.00015 0.00005 1.01178 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14158 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 -0.00001 -0.00001 0.00001 D29 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D30 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D31 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D32 -0.00004 0.00000 0.00001 0.00001 0.00002 -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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D36 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D37 1.99171 0.00000 0.00012 0.00002 0.00014 1.99184 D38 -0.13154 0.00006 0.00059 0.00044 0.00102 -0.13052 D39 -2.16848 -0.00005 -0.00034 -0.00036 -0.00071 -2.16919 D40 -1.99196 0.00000 -0.00011 0.00002 -0.00009 -1.99205 D41 2.16798 0.00006 0.00036 0.00044 0.00080 2.16877 D42 0.13104 -0.00006 -0.00057 -0.00036 -0.00093 0.13010 D43 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00007 D44 -2.12334 0.00006 0.00047 0.00043 0.00090 -2.12243 D45 2.12291 -0.00006 -0.00046 -0.00037 -0.00083 2.12208 D46 -1.99188 0.00000 -0.00011 0.00001 -0.00010 -1.99198 D47 2.16805 0.00006 0.00036 0.00043 0.00079 2.16884 D48 0.13112 -0.00006 -0.00057 -0.00037 -0.00094 0.13018 D49 1.99175 0.00001 0.00012 0.00002 0.00014 1.99189 D50 -0.13150 0.00007 0.00059 0.00044 0.00103 -0.13047 D51 -2.16843 -0.00005 -0.00034 -0.00036 -0.00070 -2.16914 D52 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D53 -2.12328 0.00006 0.00047 0.00043 0.00090 -2.12238 D54 2.12298 -0.00006 -0.00046 -0.00037 -0.00083 2.12215 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-5.564146D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4906 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0895 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1101 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1255 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4138 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4607 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.1249 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.414 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4611 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.4074 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.3934 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1992 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4676 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5421 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9903 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4675 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9904 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5421 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4072 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.3938 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1991 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8742 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3605 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.356 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3547 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3617 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6324 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2689 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.6428 -DE/DX = -0.0001 ! ! A27 A(2,14,16) 111.6327 -DE/DX = -0.0001 ! ! A28 A(11,14,15) 112.2529 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2487 -DE/DX = 0.0 ! ! A30 A(15,14,16) 103.982 -DE/DX = 0.0001 ! ! A31 A(1,17,11) 105.271 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.641 -DE/DX = -0.0001 ! ! A33 A(1,17,19) 111.6313 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 112.2544 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2504 -DE/DX = 0.0 ! ! A36 A(18,17,19) 103.9799 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9913 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9913 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0026 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9976 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.9926 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0071 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 0.0083 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0595 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0325 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -179.9963 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9451 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.963 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9975 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -179.9926 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0072 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0107 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0597 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0275 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9938 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9448 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.968 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -179.9994 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.9991 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0008 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0024 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9976 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9976 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0023 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9993 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0009 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 114.1165 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -7.5368 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) -124.245 -DE/DX = -0.0001 ! ! D40 D(13,11,14,2) -114.1307 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 124.2159 -DE/DX = 0.0001 ! ! D42 D(13,11,14,16) 7.5078 -DE/DX = -0.0001 ! ! D43 D(17,11,14,2) -0.0049 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.6582 -DE/DX = 0.0001 ! ! D45 D(17,11,14,16) 121.6337 -DE/DX = -0.0001 ! ! D46 D(12,11,17,1) -114.1264 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) 124.2202 -DE/DX = 0.0001 ! ! D48 D(12,11,17,19) 7.5127 -DE/DX = -0.0001 ! ! D49 D(13,11,17,1) 114.1189 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) -7.5345 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) -124.242 -DE/DX = -0.0001 ! ! D52 D(14,11,17,1) -0.0015 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6549 -DE/DX = 0.0001 ! ! D54 D(14,11,17,19) 121.6376 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013140 0.014461 0.000214 2 6 0 1.432616 0.014414 -0.000275 3 6 0 2.131885 1.219415 -0.000423 4 6 0 1.420871 2.428125 -0.000029 5 6 0 0.025028 2.428168 0.000521 6 6 0 -0.686059 1.219501 0.000638 7 1 0 3.220344 1.224481 -0.000838 8 1 0 1.965495 3.371744 -0.000155 9 1 0 -0.519539 3.371819 0.000864 10 1 0 -1.774517 1.224635 0.001052 11 16 0 0.722743 -2.491926 -0.000354 12 8 0 0.722349 -3.227218 -1.245919 13 8 0 0.723104 -3.227582 1.244995 14 6 0 2.072259 -1.331939 -0.000496 15 1 0 2.742315 -1.466707 -0.875142 16 1 0 2.742442 -1.466743 0.874075 17 6 0 -0.626593 -1.331860 0.000127 18 1 0 -1.296652 -1.466757 0.874763 19 1 0 -1.296853 -1.466363 -0.874444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419477 0.000000 3 C 2.437416 1.393199 0.000000 4 C 2.794187 2.413740 1.402327 0.000000 5 C 2.413736 2.794193 2.428977 1.395843 0.000000 6 C 1.393198 2.437421 2.817944 2.428977 1.402327 7 H 3.427872 2.158757 1.088471 2.164916 3.414514 8 H 3.883689 3.399356 2.158750 1.089510 2.157718 9 H 3.399353 3.883694 3.415098 2.157719 1.089509 10 H 2.158758 3.427877 3.906406 3.414513 2.164915 11 S 2.604902 2.604930 3.969853 4.969335 4.969320 12 O 3.544617 3.544614 4.828105 5.832931 5.832947 13 O 3.544626 3.544664 4.828200 5.833009 5.832970 14 C 2.460237 1.490574 2.552051 3.816070 4.281304 15 H 3.226221 2.162042 2.890158 4.204968 4.829129 16 H 3.225940 2.161934 2.890151 4.204831 4.828847 17 C 1.490583 2.460243 3.757420 4.281308 3.816074 18 H 2.162036 3.226215 4.442560 4.829110 4.204947 19 H 2.161932 3.225969 4.442247 4.828837 4.204796 6 7 8 9 10 6 C 0.000000 7 H 3.906406 0.000000 8 H 3.415097 2.487043 0.000000 9 H 2.158750 4.312515 2.485035 0.000000 10 H 1.088470 4.994861 4.312514 2.487041 0.000000 11 S 3.969814 4.477688 5.993918 5.993895 4.477626 12 O 4.828129 5.254315 6.829615 6.829645 5.254357 13 O 4.828117 5.254443 6.829717 6.829650 5.254307 14 C 3.757415 2.802389 4.704894 5.370546 4.618848 15 H 4.442573 2.869741 4.977917 5.900713 5.330367 16 H 4.442232 2.869938 4.977838 5.900398 5.329972 17 C 2.552054 4.618853 5.370550 4.704897 2.802391 18 H 2.890139 5.330355 5.900693 4.977894 2.869724 19 H 2.890105 5.330000 5.900388 4.977790 2.869866 11 12 13 14 15 11 S 0.000000 12 O 1.446404 0.000000 13 O 1.446404 2.490914 0.000000 14 C 1.779540 2.639208 2.639115 0.000000 15 H 2.427961 2.705021 3.416559 1.110019 0.000000 16 H 2.427923 3.416786 2.704785 1.110042 1.749217 17 C 1.779456 2.639063 2.639155 2.698852 3.483363 18 H 2.427913 3.416560 2.704994 3.483363 4.401752 19 H 2.427876 2.704769 3.416744 3.483213 4.039168 16 17 18 19 16 H 0.000000 17 C 3.483156 0.000000 18 H 4.039094 1.110029 0.000000 19 H 4.401503 1.110051 1.749207 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 0.698765 -0.709725 -0.000032 2 6 0 0.698779 0.709752 0.000009 3 6 0 1.903810 1.408968 0.000085 4 6 0 3.112490 0.697902 0.000063 5 6 0 3.112472 -0.697942 -0.000049 6 6 0 1.903774 -1.408976 -0.000089 7 1 0 1.908923 2.497426 0.000158 8 1 0 4.056131 1.242485 0.000133 9 1 0 4.056100 -1.242550 -0.000105 10 1 0 1.908860 -2.497435 -0.000160 11 16 0 -1.807592 -0.000013 0.000006 12 8 0 -2.543037 0.000016 1.245480 13 8 0 -2.543096 -0.000012 -1.245434 14 6 0 -0.647547 1.349453 -0.000135 15 1 0 -0.782393 2.019790 0.874283 16 1 0 -0.782214 2.019367 -0.874934 17 6 0 -0.647584 -1.349399 0.000091 18 1 0 -0.782404 -2.019728 -0.874351 19 1 0 -0.782224 -2.019378 0.874856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274182 0.6757739 0.5999272 ********************************************************************** 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 -- -1.17791 -1.11925 -1.04474 -1.03166 -0.99806 Alpha occ. eigenvalues -- -0.91461 -0.89279 -0.79305 -0.76061 -0.72274 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59557 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54836 -0.53901 -0.53418 -0.52355 -0.52251 Alpha occ. eigenvalues -- -0.48028 -0.47608 -0.45923 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42115 -0.40654 -0.37283 -0.36094 Alpha virt. eigenvalues -- -0.00753 -0.00742 0.02410 0.07695 0.09674 Alpha virt. eigenvalues -- 0.10710 0.12250 0.13358 0.13878 0.14559 Alpha virt. eigenvalues -- 0.15943 0.16285 0.16481 0.16953 0.17231 Alpha virt. eigenvalues -- 0.17719 0.18796 0.19787 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20947 0.21154 0.21497 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17791 -1.11925 -1.04474 -1.03166 -0.99806 1 1 C 1S 0.19675 0.37311 -0.00002 -0.23083 0.28940 2 1PX -0.06149 0.09868 0.00001 0.17683 0.02748 3 1PY 0.04071 0.06813 0.00001 -0.04605 -0.20375 4 1PZ 0.00001 0.00000 -0.01280 -0.00001 0.00000 5 2 C 1S 0.19675 0.37311 0.00001 -0.23080 -0.28946 6 1PX -0.06148 0.09867 0.00000 0.17683 -0.02747 7 1PY -0.04071 -0.06813 0.00001 0.04607 -0.20373 8 1PZ -0.00001 0.00000 -0.01280 0.00001 0.00000 9 3 C 1S 0.06647 0.33451 0.00002 0.13754 -0.38414 10 1PX -0.03208 -0.01607 0.00000 0.14982 0.05673 11 1PY -0.02927 -0.13004 0.00000 -0.04882 0.00718 12 1PZ 0.00000 -0.00001 -0.00266 0.00000 0.00001 13 4 C 1S 0.03548 0.31617 0.00001 0.35813 -0.15501 14 1PX -0.02223 -0.11108 0.00000 -0.02772 0.07838 15 1PY -0.00801 -0.06034 0.00000 -0.07515 -0.11346 16 1PZ 0.00000 -0.00001 -0.00056 -0.00001 -0.00001 17 5 C 1S 0.03548 0.31617 0.00000 0.35813 0.15506 18 1PX -0.02223 -0.11108 0.00000 -0.02771 -0.07838 19 1PY 0.00801 0.06034 0.00000 0.07516 -0.11344 20 1PZ 0.00000 0.00001 -0.00056 0.00001 -0.00001 21 6 C 1S 0.06648 0.33451 -0.00001 0.13751 0.38415 22 1PX -0.03208 -0.01607 0.00001 0.14983 -0.05671 23 1PY 0.02927 0.13004 0.00000 0.04882 0.00718 24 1PZ 0.00000 0.00001 -0.00266 0.00000 0.00001 25 7 H 1S 0.01984 0.09575 0.00001 0.03821 -0.17247 26 8 H 1S 0.00698 0.08883 0.00000 0.13343 -0.06551 27 9 H 1S 0.00698 0.08883 0.00000 0.13343 0.06553 28 10 H 1S 0.01984 0.09575 -0.00001 0.03820 0.17248 29 11 S 1S 0.62046 -0.17440 0.00000 0.05183 0.00000 30 1PX -0.05346 0.13022 -0.00001 -0.25452 0.00000 31 1PY -0.00001 0.00000 0.00001 0.00002 -0.12057 32 1PZ 0.00000 0.00000 -0.45513 0.00001 -0.00002 33 1D 0 0.04026 -0.02975 0.00000 0.04991 0.00000 34 1D+1 0.00000 0.00000 0.09997 0.00000 0.00001 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01768 -0.00608 0.00000 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01981 38 12 O 1S 0.32688 -0.17493 -0.58719 0.24993 -0.00004 39 1PX 0.12041 -0.03539 -0.13606 0.01071 -0.00001 40 1PY -0.00001 0.00000 0.00001 0.00000 -0.02790 41 1PZ -0.20537 0.09325 0.15672 -0.09958 0.00001 42 13 O 1S 0.32688 -0.17493 0.58720 0.24992 0.00004 43 1PX 0.12042 -0.03540 0.13607 0.01071 0.00001 44 1PY 0.00000 0.00000 0.00000 0.00000 -0.02790 45 1PZ 0.20536 -0.09325 0.15672 0.09957 0.00001 46 14 C 1S 0.24837 0.08765 0.00004 -0.28052 -0.30504 47 1PX -0.03802 0.09853 0.00000 -0.07431 -0.07711 48 1PY -0.10554 -0.02289 0.00000 0.06474 -0.02102 49 1PZ 0.00001 0.00000 -0.05003 0.00000 0.00000 50 15 H 1S 0.08541 0.02943 -0.02102 -0.09921 -0.13851 51 16 H 1S 0.08542 0.02944 0.02107 -0.09922 -0.13851 52 17 C 1S 0.24841 0.08765 -0.00004 -0.28057 0.30501 53 1PX -0.03803 0.09854 0.00000 -0.07432 0.07709 54 1PY 0.10554 0.02289 -0.00001 -0.06474 -0.02104 55 1PZ 0.00000 0.00000 -0.05004 0.00000 0.00000 56 18 H 1S 0.08543 0.02943 0.02103 -0.09923 0.13851 57 19 H 1S 0.08543 0.02944 -0.02107 -0.09924 0.13850 6 7 8 9 10 O O O O O Eigenvalues -- -0.91461 -0.89279 -0.79305 -0.76061 -0.72274 1 1 C 1S 0.05250 -0.22503 -0.20017 0.24572 -0.06337 2 1PX -0.17188 -0.19137 0.07545 0.09772 0.11080 3 1PY -0.03513 -0.05672 -0.31920 -0.15753 0.09841 4 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0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.67442 32 1PZ 0.00000 0.63876 33 1D 0 0.00000 0.00000 0.12834 34 1D+1 0.00000 0.00000 0.00000 0.09426 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1D+2 0.01415 37 1D-2 0.00000 0.07360 38 12 O 1S 0.00000 0.00000 1.87844 39 1PX 0.00000 0.00000 0.00000 1.72648 40 1PY 0.00000 0.00000 0.00000 0.00000 1.83951 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.47976 42 13 O 1S 0.00000 1.87844 43 1PX 0.00000 0.00000 1.72646 44 1PY 0.00000 0.00000 0.00000 1.83951 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.47978 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.14662 47 1PX 0.00000 1.15815 48 1PY 0.00000 0.00000 1.23302 49 1PZ 0.00000 0.00000 0.00000 1.25942 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77290 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.77289 52 17 C 1S 0.00000 1.14662 53 1PX 0.00000 0.00000 1.15816 54 1PY 0.00000 0.00000 0.00000 1.23303 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25944 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 0.77288 57 19 H 1S 0.00000 0.77287 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92088 3 1PY 0.94864 4 1PZ 1.00435 5 2 C 1S 1.08289 6 1PX 0.92089 7 1PY 0.94864 8 1PZ 1.00433 9 3 C 1S 1.10634 10 1PX 0.97273 11 1PY 1.07363 12 1PZ 1.01702 13 4 C 1S 1.10576 14 1PX 1.03957 15 1PY 0.99562 16 1PZ 0.99626 17 5 C 1S 1.10576 18 1PX 1.03957 19 1PY 0.99562 20 1PZ 0.99627 21 6 C 1S 1.10633 22 1PX 0.97273 23 1PY 1.07363 24 1PZ 1.01702 25 7 H 1S 0.84248 26 8 H 1S 0.84885 27 9 H 1S 0.84885 28 10 H 1S 0.84248 29 11 S 1S 1.21563 30 1PX 0.65771 31 1PY 0.67442 32 1PZ 0.63876 33 1D 0 0.12834 34 1D+1 0.09426 35 1D-1 0.05866 36 1D+2 0.01415 37 1D-2 0.07360 38 12 O 1S 1.87844 39 1PX 1.72648 40 1PY 1.83951 41 1PZ 1.47976 42 13 O 1S 1.87844 43 1PX 1.72646 44 1PY 1.83951 45 1PZ 1.47978 46 14 C 1S 1.14662 47 1PX 1.15815 48 1PY 1.23302 49 1PZ 1.25942 50 15 H 1S 0.77290 51 16 H 1S 0.77289 52 17 C 1S 1.14662 53 1PX 1.15816 54 1PY 1.23303 55 1PZ 1.25944 56 18 H 1S 0.77288 57 19 H 1S 0.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137208 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842481 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842483 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555540 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924196 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924197 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797222 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772895 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772886 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797247 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772883 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772873 Mulliken charges: 1 1 C 0.043235 2 C 0.043243 3 C -0.169724 4 C -0.137208 5 C -0.137213 6 C -0.169722 7 H 0.157519 8 H 0.151146 9 H 0.151146 10 H 0.157517 11 S 2.444460 12 O -0.924196 13 O -0.924197 14 C -0.797222 15 H 0.227105 16 H 0.227114 17 C -0.797247 18 H 0.227117 19 H 0.227127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043235 2 C 0.043243 3 C -0.012206 4 C 0.013938 5 C 0.013933 6 C -0.012205 11 S 2.444460 12 O -0.924196 13 O -0.924197 14 C -0.343003 17 C -0.343003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5752 Y= -0.0004 Z= -0.0001 Tot= 5.5752 N-N= 3.409438277422D+02 E-N=-6.097321522105D+02 KE=-3.445572732111D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177914 -1.007760 2 O -1.119251 -1.081622 3 O -1.044737 -0.846561 4 O -1.031660 -0.985951 5 O -0.998058 -1.003113 6 O -0.914606 -0.917616 7 O -0.892786 -0.861541 8 O -0.793050 -0.778412 9 O -0.760610 -0.732057 10 O -0.722745 -0.650951 11 O -0.645362 -0.624217 12 O -0.598433 -0.585384 13 O -0.595571 -0.562339 14 O -0.595328 -0.506906 15 O -0.555562 -0.498974 16 O -0.548360 -0.543376 17 O -0.539014 -0.473683 18 O -0.534177 -0.487197 19 O -0.523553 -0.436774 20 O -0.522505 -0.393960 21 O -0.480283 -0.458366 22 O -0.476077 -0.442148 23 O -0.459232 -0.434093 24 O -0.433026 -0.302761 25 O -0.428179 -0.264100 26 O -0.421145 -0.258128 27 O -0.406537 -0.303793 28 O -0.372834 -0.395697 29 O -0.360936 -0.390384 30 V -0.007527 -0.287286 31 V -0.007416 -0.285214 32 V 0.024104 -0.191553 33 V 0.076951 -0.243523 34 V 0.096742 -0.192168 35 V 0.107100 -0.157650 36 V 0.122497 -0.172292 37 V 0.133576 -0.124159 38 V 0.138783 -0.114802 39 V 0.145594 -0.223849 40 V 0.159430 -0.193531 41 V 0.162851 -0.175939 42 V 0.164811 -0.183134 43 V 0.169535 -0.270442 44 V 0.172314 -0.200673 45 V 0.177191 -0.211932 46 V 0.187960 -0.248213 47 V 0.197871 -0.259631 48 V 0.204110 -0.265976 49 V 0.206686 -0.257927 50 V 0.209469 -0.234418 51 V 0.211539 -0.228970 52 V 0.214968 -0.200599 53 V 0.322242 -0.117596 54 V 0.327329 -0.116745 55 V 0.329632 -0.111720 56 V 0.345376 -0.076436 57 V 0.362069 -0.039395 Total kinetic energy from orbitals=-3.445572732111D+01 1\1\GINC-CX1-102-4-4\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Oct-2017\0\ \# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint\\Title Card Required\\0,1\C,0.013139709,0.0144614057,0.0002135129 \C,1.4326162363,0.0144142493,-0.0002747574\C,2.1318845952,1.2194154701 ,-0.0004230947\C,1.420871205,2.4281253995,-0.000029232\C,0.0250278499, 2.4281683918,0.0005214795\C,-0.6860592931,1.2195013514,0.0006376921\H, 3.2203435625,1.2244808627,-0.00083759\H,1.9654953859,3.3717436824,-0.0 001548781\H,-0.5195389799,3.3718194372,0.0008642142\H,-1.774517466,1.2 246346223,0.0010520962\S,0.7227434392,-2.4919261566,-0.000354481\O,0.7 22348501,-3.2272181135,-1.2459189663\O,0.7231039541,-3.2275818208,1.24 49953015\C,2.0722589606,-1.3319391363,-0.0004964052\H,2.7423149398,-1. 4667070888,-0.875142142\H,2.7424421102,-1.4667425387,0.8740751738\C,-0 .6265928903,-1.3318597775,0.000126629\H,-1.2966522369,-1.4667568973,0. 8747629064\H,-1.2968528723,-1.4663634629,-0.8744444588\\Version=ES64L- G09RevD.01\State=1-A\HF=-0.1016443\RMSD=6.490e-09\RMSF=7.127e-05\Dipol e=-0.000064,2.1934364,0.0003208\PG=C01 [X(C8H8O2S1)]\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 12.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:38:48 2017. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.013139709,0.0144614057,0.0002135129 C,0,1.4326162363,0.0144142493,-0.0002747574 C,0,2.1318845952,1.2194154701,-0.0004230947 C,0,1.420871205,2.4281253995,-0.000029232 C,0,0.0250278499,2.4281683918,0.0005214795 C,0,-0.6860592931,1.2195013514,0.0006376921 H,0,3.2203435625,1.2244808627,-0.00083759 H,0,1.9654953859,3.3717436824,-0.0001548781 H,0,-0.5195389799,3.3718194372,0.0008642142 H,0,-1.774517466,1.2246346223,0.0010520962 S,0,0.7227434392,-2.4919261566,-0.000354481 O,0,0.722348501,-3.2272181135,-1.2459189663 O,0,0.7231039541,-3.2275818208,1.2449953015 C,0,2.0722589606,-1.3319391363,-0.0004964052 H,0,2.7423149398,-1.4667070888,-0.875142142 H,0,2.7424421102,-1.4667425387,0.8740751738 C,0,-0.6265928903,-1.3318597775,0.000126629 H,0,-1.2966522369,-1.4667568973,0.8747629064 H,0,-1.2968528723,-1.4663634629,-0.8744444588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1255 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4138 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4607 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1249 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.414 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4611 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4074 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.3934 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1992 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4676 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5421 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9903 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4675 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9904 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5421 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4072 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.3938 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1991 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8742 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3605 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.356 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3547 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3617 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6324 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2689 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.6428 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.6327 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2529 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2487 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 103.982 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.271 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.641 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.6313 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2544 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2504 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 103.9799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9913 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9913 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0026 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9976 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.9926 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0071 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 0.0083 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 122.0595 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -122.0325 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -179.9963 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -57.9451 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.963 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9975 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -179.9926 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 0.0072 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0107 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 122.0597 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -122.0275 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.9938 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -57.9448 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 57.968 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -179.9994 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.9991 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0008 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0024 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9976 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9976 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0023 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0007 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9993 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) 114.1165 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -7.5368 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -124.245 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) -114.1307 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 124.2159 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 7.5078 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.6582 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.6337 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) -114.1264 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) 124.2202 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) 7.5127 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) 114.1189 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) -7.5345 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) -124.242 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) -0.0015 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.6549 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.6376 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 0.013140 0.014461 0.000214 2 6 0 1.432616 0.014414 -0.000275 3 6 0 2.131885 1.219415 -0.000423 4 6 0 1.420871 2.428125 -0.000029 5 6 0 0.025028 2.428168 0.000521 6 6 0 -0.686059 1.219501 0.000638 7 1 0 3.220344 1.224481 -0.000838 8 1 0 1.965495 3.371744 -0.000155 9 1 0 -0.519539 3.371819 0.000864 10 1 0 -1.774517 1.224635 0.001052 11 16 0 0.722743 -2.491926 -0.000354 12 8 0 0.722349 -3.227218 -1.245919 13 8 0 0.723104 -3.227582 1.244995 14 6 0 2.072259 -1.331939 -0.000496 15 1 0 2.742315 -1.466707 -0.875142 16 1 0 2.742442 -1.466743 0.874075 17 6 0 -0.626593 -1.331860 0.000127 18 1 0 -1.296652 -1.466757 0.874763 19 1 0 -1.296853 -1.466363 -0.874444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419477 0.000000 3 C 2.437416 1.393199 0.000000 4 C 2.794187 2.413740 1.402327 0.000000 5 C 2.413736 2.794193 2.428977 1.395843 0.000000 6 C 1.393198 2.437421 2.817944 2.428977 1.402327 7 H 3.427872 2.158757 1.088471 2.164916 3.414514 8 H 3.883689 3.399356 2.158750 1.089510 2.157718 9 H 3.399353 3.883694 3.415098 2.157719 1.089509 10 H 2.158758 3.427877 3.906406 3.414513 2.164915 11 S 2.604902 2.604930 3.969853 4.969335 4.969320 12 O 3.544617 3.544614 4.828105 5.832931 5.832947 13 O 3.544626 3.544664 4.828200 5.833009 5.832970 14 C 2.460237 1.490574 2.552051 3.816070 4.281304 15 H 3.226221 2.162042 2.890158 4.204968 4.829129 16 H 3.225940 2.161934 2.890151 4.204831 4.828847 17 C 1.490583 2.460243 3.757420 4.281308 3.816074 18 H 2.162036 3.226215 4.442560 4.829110 4.204947 19 H 2.161932 3.225969 4.442247 4.828837 4.204796 6 7 8 9 10 6 C 0.000000 7 H 3.906406 0.000000 8 H 3.415097 2.487043 0.000000 9 H 2.158750 4.312515 2.485035 0.000000 10 H 1.088470 4.994861 4.312514 2.487041 0.000000 11 S 3.969814 4.477688 5.993918 5.993895 4.477626 12 O 4.828129 5.254315 6.829615 6.829645 5.254357 13 O 4.828117 5.254443 6.829717 6.829650 5.254307 14 C 3.757415 2.802389 4.704894 5.370546 4.618848 15 H 4.442573 2.869741 4.977917 5.900713 5.330367 16 H 4.442232 2.869938 4.977838 5.900398 5.329972 17 C 2.552054 4.618853 5.370550 4.704897 2.802391 18 H 2.890139 5.330355 5.900693 4.977894 2.869724 19 H 2.890105 5.330000 5.900388 4.977790 2.869866 11 12 13 14 15 11 S 0.000000 12 O 1.446404 0.000000 13 O 1.446404 2.490914 0.000000 14 C 1.779540 2.639208 2.639115 0.000000 15 H 2.427961 2.705021 3.416559 1.110019 0.000000 16 H 2.427923 3.416786 2.704785 1.110042 1.749217 17 C 1.779456 2.639063 2.639155 2.698852 3.483363 18 H 2.427913 3.416560 2.704994 3.483363 4.401752 19 H 2.427876 2.704769 3.416744 3.483213 4.039168 16 17 18 19 16 H 0.000000 17 C 3.483156 0.000000 18 H 4.039094 1.110029 0.000000 19 H 4.401503 1.110051 1.749207 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 0.698765 -0.709725 -0.000032 2 6 0 0.698779 0.709752 0.000009 3 6 0 1.903810 1.408968 0.000085 4 6 0 3.112490 0.697902 0.000063 5 6 0 3.112472 -0.697942 -0.000049 6 6 0 1.903774 -1.408976 -0.000089 7 1 0 1.908923 2.497426 0.000158 8 1 0 4.056131 1.242485 0.000133 9 1 0 4.056100 -1.242550 -0.000105 10 1 0 1.908860 -2.497435 -0.000160 11 16 0 -1.807592 -0.000013 0.000006 12 8 0 -2.543037 0.000016 1.245480 13 8 0 -2.543096 -0.000012 -1.245434 14 6 0 -0.647547 1.349453 -0.000135 15 1 0 -0.782393 2.019790 0.874283 16 1 0 -0.782214 2.019367 -0.874934 17 6 0 -0.647584 -1.349399 0.000091 18 1 0 -0.782404 -2.019728 -0.874351 19 1 0 -0.782224 -2.019378 0.874856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274182 0.6757739 0.5999272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320473659563 -1.341186000159 -0.000061153889 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 1.320500846438 1.341236047375 0.000017663715 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 3.597680437673 2.662563025191 0.000160914993 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 5.881752939367 1.318843235180 0.000118816894 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 5.881719836165 -1.318918628234 -0.000092048146 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 3.597611873297 -2.662579550725 -0.000168414118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.607341811755 4.719452107915 0.000298287850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.664977688929 2.347956486951 0.000250680750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.664917280786 -2.348078270447 -0.000197771781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.607223179749 -4.719467967789 -0.000303256642 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.415854312293 -0.000023648742 0.000010767578 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 O12 Shell 12 SP 6 bf 38 - 41 -4.805642751462 0.000030766282 2.353616597281 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 O13 Shell 13 SP 6 bf 42 - 45 -4.805754061841 -0.000022460253 -2.353529454408 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.223685902549 2.550096007484 -0.000255076475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -1.478507700858 3.816849260109 1.652156227964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.478170237166 3.816049665540 -1.653385341351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.223757127075 -2.549994983576 0.000172025950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.478528461236 -3.816732498251 -1.652283758227 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 -1.478189436131 -3.816071767602 1.653239133670 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 340.9438277422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644328140 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. 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=7.00D-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=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.84D-05 Max=3.41D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.02D-06 Max=7.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.59 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 -- -1.17791 -1.11925 -1.04474 -1.03166 -0.99806 Alpha occ. eigenvalues -- -0.91461 -0.89279 -0.79305 -0.76061 -0.72274 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59557 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54836 -0.53901 -0.53418 -0.52355 -0.52251 Alpha occ. eigenvalues -- -0.48028 -0.47608 -0.45923 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42115 -0.40654 -0.37283 -0.36094 Alpha virt. eigenvalues -- -0.00753 -0.00742 0.02410 0.07695 0.09674 Alpha virt. eigenvalues -- 0.10710 0.12250 0.13358 0.13878 0.14559 Alpha virt. eigenvalues -- 0.15943 0.16285 0.16481 0.16953 0.17231 Alpha virt. eigenvalues -- 0.17719 0.18796 0.19787 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20947 0.21154 0.21497 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17791 -1.11925 -1.04474 -1.03166 -0.99806 1 1 C 1S 0.19675 0.37311 -0.00002 -0.23083 0.28940 2 1PX -0.06149 0.09868 0.00001 0.17683 0.02748 3 1PY 0.04071 0.06813 0.00001 -0.04605 -0.20375 4 1PZ 0.00001 0.00000 -0.01280 -0.00001 0.00000 5 2 C 1S 0.19675 0.37311 0.00001 -0.23080 -0.28946 6 1PX -0.06148 0.09867 0.00000 0.17683 -0.02747 7 1PY -0.04071 -0.06813 0.00001 0.04607 -0.20373 8 1PZ -0.00001 0.00000 -0.01280 0.00001 0.00000 9 3 C 1S 0.06647 0.33451 0.00002 0.13754 -0.38414 10 1PX -0.03208 -0.01607 0.00000 0.14982 0.05673 11 1PY -0.02927 -0.13004 0.00000 -0.04882 0.00718 12 1PZ 0.00000 -0.00001 -0.00266 0.00000 0.00001 13 4 C 1S 0.03548 0.31617 0.00001 0.35813 -0.15501 14 1PX -0.02223 -0.11108 0.00000 -0.02772 0.07838 15 1PY -0.00801 -0.06034 0.00000 -0.07515 -0.11346 16 1PZ 0.00000 -0.00001 -0.00056 -0.00001 -0.00001 17 5 C 1S 0.03548 0.31617 0.00000 0.35813 0.15506 18 1PX -0.02223 -0.11108 0.00000 -0.02771 -0.07838 19 1PY 0.00801 0.06034 0.00000 0.07516 -0.11344 20 1PZ 0.00000 0.00001 -0.00056 0.00001 -0.00001 21 6 C 1S 0.06648 0.33451 -0.00001 0.13751 0.38415 22 1PX -0.03208 -0.01607 0.00001 0.14983 -0.05671 23 1PY 0.02927 0.13004 0.00000 0.04882 0.00718 24 1PZ 0.00000 0.00001 -0.00266 0.00000 0.00001 25 7 H 1S 0.01984 0.09575 0.00001 0.03821 -0.17247 26 8 H 1S 0.00698 0.08883 0.00000 0.13343 -0.06551 27 9 H 1S 0.00698 0.08883 0.00000 0.13343 0.06553 28 10 H 1S 0.01984 0.09575 -0.00001 0.03820 0.17248 29 11 S 1S 0.62046 -0.17440 0.00000 0.05183 0.00000 30 1PX -0.05346 0.13022 -0.00001 -0.25452 0.00000 31 1PY -0.00001 0.00000 0.00001 0.00002 -0.12057 32 1PZ 0.00000 0.00000 -0.45513 0.00001 -0.00002 33 1D 0 0.04026 -0.02975 0.00000 0.04991 0.00000 34 1D+1 0.00000 0.00000 0.09997 0.00000 0.00001 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01768 -0.00608 0.00000 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01981 38 12 O 1S 0.32688 -0.17493 -0.58719 0.24993 -0.00004 39 1PX 0.12041 -0.03539 -0.13606 0.01071 -0.00001 40 1PY -0.00001 0.00000 0.00001 0.00000 -0.02790 41 1PZ -0.20537 0.09325 0.15672 -0.09958 0.00001 42 13 O 1S 0.32688 -0.17493 0.58720 0.24992 0.00004 43 1PX 0.12042 -0.03540 0.13607 0.01071 0.00001 44 1PY 0.00000 0.00000 0.00000 0.00000 -0.02790 45 1PZ 0.20536 -0.09325 0.15672 0.09957 0.00001 46 14 C 1S 0.24837 0.08765 0.00004 -0.28052 -0.30504 47 1PX -0.03802 0.09853 0.00000 -0.07431 -0.07711 48 1PY -0.10554 -0.02289 0.00000 0.06474 -0.02102 49 1PZ 0.00001 0.00000 -0.05003 0.00000 0.00000 50 15 H 1S 0.08541 0.02943 -0.02102 -0.09921 -0.13851 51 16 H 1S 0.08542 0.02944 0.02107 -0.09922 -0.13851 52 17 C 1S 0.24841 0.08765 -0.00004 -0.28057 0.30501 53 1PX -0.03803 0.09854 0.00000 -0.07432 0.07709 54 1PY 0.10554 0.02289 -0.00001 -0.06474 -0.02104 55 1PZ 0.00000 0.00000 -0.05004 0.00000 0.00000 56 18 H 1S 0.08543 0.02943 0.02103 -0.09923 0.13851 57 19 H 1S 0.08543 0.02944 -0.02107 -0.09924 0.13850 6 7 8 9 10 O O O O O Eigenvalues -- -0.91461 -0.89279 -0.79305 -0.76061 -0.72274 1 1 C 1S 0.05250 -0.22503 -0.20017 0.24572 -0.06337 2 1PX -0.17188 -0.19137 0.07545 0.09772 0.11080 3 1PY -0.03513 -0.05672 -0.31920 -0.15753 0.09841 4 1PZ 0.00002 0.00001 -0.00001 -0.00002 -0.00001 5 2 C 1S -0.05261 -0.22498 -0.20014 -0.24573 -0.06341 6 1PX 0.17183 -0.19143 0.07546 -0.09776 0.11077 7 1PY -0.03510 0.05675 0.31922 -0.15748 -0.09843 8 1PZ 0.00002 -0.00001 0.00001 -0.00002 0.00002 9 3 C 1S 0.29551 -0.16074 0.30733 -0.07715 0.08781 10 1PX 0.13193 0.17531 0.02057 0.32340 0.06183 11 1PY -0.00997 0.02231 0.18916 0.00581 -0.02915 12 1PZ 0.00001 0.00000 0.00001 0.00001 0.00001 13 4 C 1S 0.24108 0.32268 -0.09278 0.28168 -0.06360 14 1PX -0.06915 0.14481 -0.11911 0.05301 -0.14096 15 1PY 0.16965 -0.12250 0.19272 0.18934 0.07430 16 1PZ 0.00001 -0.00001 0.00001 0.00002 0.00001 17 5 C 1S -0.24094 0.32278 -0.09276 -0.28166 -0.06364 18 1PX 0.06920 0.14479 -0.11911 -0.05299 -0.14097 19 1PY 0.16969 0.12243 -0.19274 0.18934 -0.07427 20 1PZ 0.00001 0.00001 -0.00001 0.00002 -0.00001 21 6 C 1S -0.29556 -0.16065 0.30733 0.07715 0.08783 22 1PX -0.13185 0.17538 0.02059 -0.32340 0.06178 23 1PY -0.00998 -0.02231 -0.18916 0.00579 0.02915 24 1PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 25 7 H 1S 0.12755 -0.05768 0.25061 -0.02966 0.02042 26 8 H 1S 0.12163 0.18151 -0.04472 0.21184 -0.08167 27 9 H 1S -0.12156 0.18156 -0.04471 -0.21183 -0.08171 28 10 H 1S -0.12757 -0.05764 0.25061 0.02968 0.02043 29 11 S 1S 0.00002 0.12758 0.02468 -0.00002 0.39205 30 1PX 0.00004 0.20988 0.00840 -0.00001 0.12886 31 1PY -0.20772 0.00003 -0.00001 0.20993 0.00001 32 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 33 1D 0 -0.00001 -0.04122 -0.00724 0.00000 -0.01805 34 1D+1 0.00001 0.00000 0.00000 -0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 -0.02026 -0.01691 0.00000 -0.00972 37 1D-2 -0.03248 0.00000 0.00000 0.02232 0.00000 38 12 O 1S -0.00008 -0.22332 -0.05095 0.00004 -0.38920 39 1PX 0.00000 0.03446 0.00708 -0.00001 0.13481 40 1PY -0.05636 0.00001 -0.00001 0.08292 0.00000 41 1PZ 0.00002 0.03047 -0.00386 0.00000 -0.16297 42 13 O 1S -0.00002 -0.22332 -0.05095 0.00001 -0.38920 43 1PX 0.00001 0.03446 0.00708 0.00000 0.13482 44 1PY -0.05636 0.00001 0.00000 0.08292 0.00000 45 1PZ 0.00000 -0.03047 0.00386 -0.00001 0.16296 46 14 C 1S -0.38434 0.24475 0.16181 0.17528 -0.14982 47 1PX 0.02060 -0.09939 -0.06454 -0.21010 -0.18797 48 1PY -0.02827 -0.01691 0.16518 0.04859 -0.22178 49 1PZ 0.00001 -0.00001 -0.00001 -0.00002 0.00003 50 15 H 1S -0.17980 0.10685 0.13445 0.11083 -0.13518 51 16 H 1S -0.17980 0.10685 0.13442 0.11082 -0.13517 52 17 C 1S 0.38442 0.24459 0.16180 -0.17523 -0.14986 53 1PX -0.02065 -0.09940 -0.06456 0.21013 -0.18797 54 1PY -0.02828 0.01693 -0.16519 0.04855 0.22183 55 1PZ 0.00001 0.00001 0.00001 -0.00002 -0.00002 56 18 H 1S 0.17983 0.10677 0.13445 -0.11079 -0.13522 57 19 H 1S 0.17983 0.10677 0.13442 -0.11078 -0.13521 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59843 -0.59557 -0.59533 -0.55556 1 1 C 1S -0.06688 0.18957 -0.00015 -0.09028 0.10926 2 1PX 0.20898 -0.16499 0.00074 -0.14141 0.15235 3 1PY -0.02622 -0.08507 -0.00033 0.17975 -0.01108 4 1PZ 0.00000 0.00059 0.27415 0.00079 0.00000 5 2 C 1S -0.06687 -0.18959 0.00066 -0.09026 -0.10926 6 1PX 0.20896 0.16497 0.00005 -0.14143 -0.15230 7 1PY 0.02622 -0.08508 0.00069 -0.17974 -0.01103 8 1PZ 0.00000 0.00059 0.27414 0.00075 -0.00003 9 3 C 1S -0.07115 0.18960 -0.00048 0.02939 -0.02297 10 1PX -0.06012 -0.00770 -0.00094 0.33078 0.04592 11 1PY -0.29973 0.21551 -0.00030 -0.06104 0.37241 12 1PZ -0.00003 0.00031 0.14019 0.00040 0.00001 13 4 C 1S -0.02054 -0.19512 0.00041 -0.00063 -0.05040 14 1PX -0.23818 -0.16065 0.00124 -0.31844 0.12764 15 1PY -0.24091 -0.10139 -0.00023 0.15403 0.00225 16 1PZ -0.00002 0.00015 0.08123 0.00024 -0.00001 17 5 C 1S -0.02055 0.19512 -0.00040 -0.00065 0.05040 18 1PX -0.23818 0.16059 0.00055 -0.31847 -0.12758 19 1PY 0.24092 -0.10140 0.00064 -0.15401 0.00229 20 1PZ 0.00002 0.00015 0.08123 0.00022 0.00000 21 6 C 1S -0.07114 -0.18960 0.00031 0.02942 0.02297 22 1PX -0.06012 0.00774 -0.00093 0.33079 -0.04599 23 1PY 0.29974 0.21553 -0.00064 0.06101 0.37240 24 1PZ 0.00002 0.00031 0.14020 0.00040 0.00002 25 7 H 1S -0.22667 0.24486 -0.00045 -0.02682 0.25620 26 8 H 1S -0.22347 -0.22925 0.00087 -0.13609 0.05295 27 9 H 1S -0.22349 0.22922 -0.00010 -0.13612 -0.05294 28 10 H 1S -0.22666 -0.24487 0.00059 -0.02679 -0.25619 29 11 S 1S 0.00398 0.00000 0.00027 -0.09687 0.00000 30 1PX -0.05866 0.00001 -0.00062 0.22288 0.00003 31 1PY -0.00001 0.22119 -0.00039 -0.00003 -0.34374 32 1PZ 0.00000 0.00032 0.16735 0.00047 0.00004 33 1D 0 -0.00335 0.00000 0.00005 -0.01830 0.00000 34 1D+1 0.00000 0.00005 0.02430 0.00007 0.00000 35 1D-1 0.00000 0.00000 -0.00001 -0.00001 0.00000 36 1D+2 -0.02080 0.00000 0.00005 -0.01945 0.00000 37 1D-2 0.00000 -0.00585 0.00001 0.00000 -0.00293 38 12 O 1S -0.04992 -0.00036 -0.18872 0.21627 -0.00001 39 1PX -0.00501 0.00033 0.17070 -0.00399 0.00004 40 1PY -0.00001 0.16422 -0.00032 -0.00002 -0.28731 41 1PZ -0.03619 -0.00016 -0.09032 0.28198 0.00002 42 13 O 1S -0.04993 0.00037 0.18750 0.21733 0.00006 43 1PX -0.00500 -0.00032 -0.17067 -0.00497 -0.00003 44 1PY 0.00000 0.16423 -0.00030 -0.00001 -0.28729 45 1PZ 0.03619 -0.00017 -0.08872 -0.28248 -0.00007 46 14 C 1S 0.09115 -0.03144 -0.00009 0.05935 0.02787 47 1PX -0.15565 -0.31274 0.00080 -0.07521 0.16489 48 1PY 0.23941 0.08038 0.00024 -0.12287 0.22445 49 1PZ -0.00003 0.00092 0.45619 0.00123 -0.00005 50 15 H 1S 0.14234 0.04398 0.22752 -0.01177 0.08987 51 16 H 1S 0.14230 0.04302 -0.22766 -0.01297 0.08987 52 17 C 1S 0.09113 0.03145 -0.00024 0.05935 -0.02787 53 1PX -0.15567 0.31274 -0.00038 -0.07525 -0.16493 54 1PY -0.23942 0.08038 -0.00047 0.12291 0.22449 55 1PZ 0.00002 0.00091 0.45627 0.00134 0.00007 56 18 H 1S 0.14234 -0.04397 -0.22749 -0.01306 -0.08994 57 19 H 1S 0.14230 -0.04302 0.22776 -0.01171 -0.08984 16 17 18 19 20 O O O O O Eigenvalues -- -0.54836 -0.53901 -0.53418 -0.52355 -0.52251 1 1 C 1S 0.00002 0.06422 0.04975 -0.00470 -0.00001 2 1PX -0.00001 0.02986 -0.21004 -0.29193 -0.00010 3 1PY 0.00001 0.32010 -0.02259 -0.10474 -0.00003 4 1PZ -0.12907 0.00001 -0.00001 -0.00007 0.19584 5 2 C 1S 0.00000 0.06424 -0.04969 -0.00472 0.00001 6 1PX -0.00006 0.02964 0.21021 -0.29187 -0.00013 7 1PY -0.00001 -0.32009 -0.02290 0.10474 0.00005 8 1PZ 0.12914 -0.00001 0.00001 -0.00010 0.19583 9 3 C 1S -0.00001 -0.03620 0.03181 -0.01223 -0.00002 10 1PX 0.00002 0.17992 0.01577 0.17077 0.00004 11 1PY 0.00004 -0.05009 -0.28820 0.01800 0.00002 12 1PZ 0.07024 0.00001 -0.00002 -0.00007 0.15919 13 4 C 1S 0.00000 -0.02238 0.01834 0.04699 0.00003 14 1PX 0.00000 0.05580 -0.16765 -0.23354 -0.00004 15 1PY 0.00000 0.36939 -0.01409 -0.09798 -0.00004 16 1PZ 0.02321 0.00003 -0.00001 -0.00007 0.13636 17 5 C 1S 0.00001 -0.02235 -0.01838 0.04699 0.00001 18 1PX -0.00005 0.05564 0.16781 -0.23350 -0.00015 19 1PY 0.00001 -0.36938 -0.01445 0.09799 0.00003 20 1PZ -0.02318 -0.00003 -0.00001 -0.00004 0.13636 21 6 C 1S 0.00001 -0.03617 -0.03184 -0.01223 0.00001 22 1PX 0.00002 0.17992 -0.01572 0.17076 0.00010 23 1PY 0.00006 0.05041 -0.28815 -0.01807 0.00001 24 1PZ -0.07020 0.00000 -0.00003 -0.00006 0.15920 25 7 H 1S 0.00003 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1S 1.14662 47 1PX 1.15815 48 1PY 1.23302 49 1PZ 1.25942 50 15 H 1S 0.77290 51 16 H 1S 0.77289 52 17 C 1S 1.14662 53 1PX 1.15816 54 1PY 1.23303 55 1PZ 1.25944 56 18 H 1S 0.77288 57 19 H 1S 0.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137208 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 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3.555540 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924196 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924197 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797222 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772895 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772886 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797247 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772883 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772873 Mulliken charges: 1 1 C 0.043235 2 C 0.043243 3 C -0.169724 4 C -0.137208 5 C -0.137213 6 C -0.169722 7 H 0.157518 8 H 0.151146 9 H 0.151146 10 H 0.157517 11 S 2.444460 12 O -0.924196 13 O -0.924197 14 C -0.797222 15 H 0.227105 16 H 0.227114 17 C -0.797247 18 H 0.227117 19 H 0.227127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043235 2 C 0.043243 3 C -0.012206 4 C 0.013938 5 C 0.013933 6 C -0.012205 11 S 2.444460 12 O -0.924196 13 O -0.924197 14 C -0.343003 17 C -0.343003 APT charges: 1 1 C 0.135357 2 C 0.135359 3 C -0.190042 4 C -0.187399 5 C -0.187424 6 C -0.190027 7 H 0.187778 8 H 0.190324 9 H 0.190325 10 H 0.187775 11 S 3.461405 12 O -1.257622 13 O -1.257626 14 C -1.152767 15 H 0.271872 16 H 0.271862 17 C -1.152835 18 H 0.271889 19 H 0.271880 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135357 2 C 0.135359 3 C -0.002265 4 C 0.002926 5 C 0.002901 6 C -0.002253 11 S 3.461405 12 O -1.257622 13 O -1.257626 14 C -0.609033 17 C -0.609066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5752 Y= -0.0004 Z= -0.0001 Tot= 5.5752 N-N= 3.409438277422D+02 E-N=-6.097321522039D+02 KE=-3.445572732540D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177914 -1.007760 2 O -1.119251 -1.081622 3 O -1.044737 -0.846561 4 O -1.031660 -0.985951 5 O -0.998058 -1.003113 6 O -0.914606 -0.917616 7 O -0.892786 -0.861541 8 O -0.793050 -0.778412 9 O -0.760610 -0.732057 10 O -0.722745 -0.650951 11 O -0.645362 -0.624217 12 O -0.598433 -0.585384 13 O -0.595571 -0.562339 14 O -0.595328 -0.506906 15 O -0.555562 -0.498974 16 O -0.548360 -0.543376 17 O -0.539014 -0.473683 18 O -0.534177 -0.487197 19 O -0.523553 -0.436774 20 O -0.522505 -0.393960 21 O -0.480283 -0.458366 22 O -0.476077 -0.442148 23 O -0.459232 -0.434093 24 O -0.433026 -0.302761 25 O -0.428179 -0.264100 26 O -0.421145 -0.258128 27 O -0.406537 -0.303793 28 O -0.372834 -0.395697 29 O -0.360936 -0.390384 30 V -0.007527 -0.287286 31 V -0.007416 -0.285214 32 V 0.024104 -0.191553 33 V 0.076951 -0.243523 34 V 0.096742 -0.192168 35 V 0.107100 -0.157650 36 V 0.122497 -0.172292 37 V 0.133576 -0.124159 38 V 0.138783 -0.114802 39 V 0.145594 -0.223849 40 V 0.159430 -0.193531 41 V 0.162851 -0.175939 42 V 0.164811 -0.183134 43 V 0.169535 -0.270442 44 V 0.172314 -0.200673 45 V 0.177191 -0.211932 46 V 0.187960 -0.248213 47 V 0.197871 -0.259631 48 V 0.204110 -0.265976 49 V 0.206686 -0.257927 50 V 0.209469 -0.234418 51 V 0.211539 -0.228970 52 V 0.214968 -0.200599 53 V 0.322242 -0.117596 54 V 0.327329 -0.116745 55 V 0.329632 -0.111720 56 V 0.345376 -0.076436 57 V 0.362069 -0.039395 Total kinetic energy from orbitals=-3.445572732540D+01 Exact polarizability: 112.875 0.001 89.479 0.001 0.001 42.423 Approx polarizability: 83.529 0.001 79.054 0.001 0.002 32.948 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 --- -0.1469 -0.0332 -0.0095 3.0148 4.9850 5.8179 Low frequencies --- 51.7315 128.1061 230.7105 Diagonal vibrational polarizability: 47.8245762 41.0368333 108.2417207 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 -- 51.7300 128.1061 230.7105 Red. masses -- 5.0514 3.8518 3.5089 Frc consts -- 0.0080 0.0372 0.1100 IR Inten -- 7.7679 0.0000 12.2478 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 0.17 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 0.17 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 13 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 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 -- 263.4878 298.7335 299.2955 Red. masses -- 3.2551 10.8263 5.8791 Frc consts -- 0.1332 0.5692 0.3103 IR Inten -- 0.0000 13.1288 20.9754 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 1 0.00 0.00 -0.03 -0.22 0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.09 -0.23 -0.01 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.03 -0.21 -0.03 0.00 -0.38 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 14 6 0.00 0.00 0.18 -0.08 0.11 0.00 -0.05 0.16 0.00 15 1 0.03 -0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 16 1 -0.03 0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 17 6 0.00 0.00 -0.18 -0.08 -0.12 0.00 0.05 0.16 0.00 18 1 0.03 0.24 -0.38 -0.10 -0.12 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 -- 325.0337 404.0893 450.0484 Red. masses -- 2.6795 2.5566 6.7342 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9411 14.2585 151.1183 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 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.11 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 15 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 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 -- 455.2263 495.8437 535.2030 Red. masses -- 2.3525 12.6047 6.0891 Frc consts -- 0.2872 1.8259 1.0276 IR Inten -- 0.0000 151.6583 0.4643 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 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 -0.12 -0.11 0.00 0.23 -0.11 0.00 15 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.28 -0.12 0.01 16 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 -0.12 0.11 0.00 -0.23 -0.11 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 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9573 638.1494 796.7880 Red. masses -- 6.5185 2.5559 1.1838 Frc consts -- 1.3232 0.6132 0.4428 IR Inten -- 23.0311 0.0000 43.6171 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 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 13 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 14 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 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 -- 797.9689 824.5827 850.1592 Red. masses -- 4.5366 5.8557 6.3800 Frc consts -- 1.7020 2.3458 2.7169 IR Inten -- 38.3540 11.8465 198.9696 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 0.02 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 0.02 0.00 7 1 0.04 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 0.01 -0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 0.01 0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 0.04 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 15 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 16 1 0.26 0.32 0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 17 6 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 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 -- 874.6912 884.8155 900.2635 Red. masses -- 1.4872 2.9398 1.8408 Frc consts -- 0.6704 1.3561 0.8790 IR Inten -- 0.0000 11.7926 61.9655 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 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 16 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 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 -- 913.3288 956.5674 983.7750 Red. masses -- 1.4430 1.4832 1.6443 Frc consts -- 0.7092 0.7996 0.9376 IR Inten -- 0.0000 1.9452 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 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 16 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 17 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 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 -- 1028.4781 1035.9029 1052.2358 Red. masses -- 15.6017 1.2136 1.1911 Frc consts -- 9.7233 0.7673 0.7770 IR Inten -- 438.0479 93.0422 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 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 15 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 16 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 17 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 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 -- 1076.0542 1136.9671 1146.4103 Red. masses -- 3.4555 1.4867 1.5261 Frc consts -- 2.3574 1.1324 1.1817 IR Inten -- 77.0238 16.4624 7.6956 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 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 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 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7955 1204.0992 1208.9736 Red. masses -- 6.4037 1.1287 1.1610 Frc consts -- 5.3052 0.9641 0.9998 IR Inten -- 628.1117 133.5191 28.2800 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 0.00 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -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 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 16 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 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 -- 1219.1309 1232.3818 1246.4219 Red. masses -- 1.1993 1.2288 1.3708 Frc consts -- 1.0502 1.0996 1.2547 IR Inten -- 53.7354 121.1022 291.7628 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 1 -0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 8 1 -0.15 0.22 0.00 -0.25 0.44 0.00 0.21 -0.27 0.00 9 1 0.15 0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 10 1 0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 11 16 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 0.14 -0.18 0.14 -0.15 0.16 0.39 -0.08 0.14 16 1 -0.40 0.14 0.18 0.14 -0.15 -0.16 0.39 -0.08 -0.14 17 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.40 0.14 -0.18 0.14 0.15 -0.16 0.39 0.08 -0.14 19 1 0.40 0.14 0.18 0.14 0.15 0.16 0.39 0.08 0.14 37 38 39 A A A Frequencies -- 1255.9806 1288.7066 1374.2865 Red. masses -- 1.9386 1.5757 3.9659 Frc consts -- 1.8018 1.5418 4.4131 IR Inten -- 51.6821 0.2188 58.3357 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 0.00 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 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 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.02 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 16 1 0.02 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 18 1 -0.03 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 -- 1498.4455 1518.7927 1641.7250 Red. masses -- 5.1503 5.5899 10.3414 Frc consts -- 6.8134 7.5972 16.4221 IR Inten -- 6.1958 78.4319 0.7808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 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 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 15 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 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 -- 1660.1096 2657.2096 2658.5096 Red. masses -- 11.3506 1.0840 1.0853 Frc consts -- 18.4308 4.5095 4.5192 IR Inten -- 2.6558 0.0297 325.8139 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 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 0.03 -0.07 0.32 0.37 0.07 -0.32 -0.38 16 1 -0.03 -0.02 -0.03 0.07 -0.32 0.37 -0.07 0.32 -0.38 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.37 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 -- 2740.0303 2745.3864 2746.9407 Red. masses -- 1.0500 1.0532 1.0691 Frc consts -- 4.6444 4.6771 4.7528 IR Inten -- 266.3000 24.3034 4.0995 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 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.27 0.00 8 1 0.06 0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 15 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 16 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 17 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 18 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 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 -- 2753.6237 2758.1536 2767.3563 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7804 4.8059 4.8653 IR Inten -- 89.8861 331.4283 80.4047 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 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 714.065142670.628883008.26702 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 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) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52742 0.67577 0.59993 Zero-point vibrational energy 357585.7 (Joules/Mol) 85.46504 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.43 184.32 331.94 379.10 429.81 (Kelvin) 430.62 467.65 581.39 647.52 654.97 713.41 770.04 844.50 918.15 1146.40 1148.10 1186.39 1223.19 1258.48 1273.05 1295.28 1314.07 1376.29 1415.43 1479.75 1490.43 1513.93 1548.20 1635.84 1649.43 1706.09 1732.43 1739.44 1754.06 1773.12 1793.32 1807.07 1854.16 1977.29 2155.93 2185.20 2362.07 2388.52 3823.13 3825.00 3942.29 3949.99 3952.23 3961.85 3968.36 3981.60 Zero-point correction= 0.136197 (Hartree/Particle) Thermal correction to Energy= 0.145228 Thermal correction to Enthalpy= 0.146172 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034553 Sum of electronic and thermal Energies= 0.043583 Sum of electronic and thermal Enthalpies= 0.044527 Sum of electronic and thermal Free Energies= 0.000000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.132 35.994 93.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.354 30.032 22.322 Vibration 1 0.596 1.977 4.750 Vibration 2 0.611 1.925 2.974 Vibration 3 0.652 1.794 1.873 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 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176596D-46 -46.753018 -107.652803 Total V=0 0.782012D+16 15.893214 36.595477 Vib (Bot) 0.240595D-60 -60.618713 -139.579744 Vib (Bot) 1 0.399551D+01 0.601572 1.385172 Vib (Bot) 2 0.159213D+01 0.201978 0.465072 Vib (Bot) 3 0.853438D+00 -0.068828 -0.158482 Vib (Bot) 4 0.735885D+00 -0.133190 -0.306681 Vib (Bot) 5 0.637063D+00 -0.195817 -0.450886 Vib (Bot) 6 0.635666D+00 -0.196771 -0.453081 Vib (Bot) 7 0.576598D+00 -0.239127 -0.550610 Vib (Bot) 8 0.439757D+00 -0.356787 -0.821532 Vib (Bot) 9 0.381027D+00 -0.419044 -0.964885 Vib (Bot) 10 0.375105D+00 -0.425847 -0.980548 Vib (Bot) 11 0.332682D+00 -0.477970 -1.100567 Vib (Bot) 12 0.297369D+00 -0.526704 -1.212782 Vib (Bot) 13 0.257803D+00 -0.588713 -1.355561 Vib (V=0) 0.106542D+03 2.027519 4.668535 Vib (V=0) 1 0.452668D+01 0.655779 1.509988 Vib (V=0) 2 0.216879D+01 0.336218 0.774172 Vib (V=0) 3 0.148912D+01 0.172929 0.398185 Vib (V=0) 4 0.138968D+01 0.142914 0.329072 Vib (V=0) 5 0.130985D+01 0.117220 0.269909 Vib (V=0) 6 0.130875D+01 0.116856 0.269070 Vib (V=0) 7 0.126319D+01 0.101470 0.233644 Vib (V=0) 8 0.116587D+01 0.066651 0.153470 Vib (V=0) 9 0.112863D+01 0.052553 0.121009 Vib (V=0) 10 0.112506D+01 0.051177 0.117839 Vib (V=0) 11 0.110056D+01 0.041615 0.095823 Vib (V=0) 12 0.108175D+01 0.034125 0.078576 Vib (V=0) 13 0.106255D+01 0.026349 0.060671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857394D+06 5.933180 13.661652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168727 -0.000095561 -0.000000130 2 6 -0.000168715 -0.000093233 0.000000130 3 6 0.000037347 -0.000077017 0.000000348 4 6 -0.000059821 0.000046102 -0.000000608 5 6 0.000059726 0.000045955 0.000000674 6 6 -0.000037019 -0.000076375 -0.000000379 7 1 -0.000018465 0.000027382 0.000000406 8 1 -0.000021136 -0.000046591 0.000000437 9 1 0.000021159 -0.000046543 -0.000000483 10 1 0.000018402 0.000027252 -0.000000375 11 16 0.000025342 0.000168293 -0.000000103 12 8 0.000003171 -0.000038406 -0.000019752 13 8 -0.000004105 -0.000038333 0.000019915 14 6 0.000127310 -0.000123846 0.000006212 15 1 -0.000093547 0.000108620 -0.000033885 16 1 -0.000090610 0.000103063 0.000027873 17 6 -0.000154332 -0.000101965 -0.000006157 18 1 0.000094675 0.000108274 0.000033362 19 1 0.000091889 0.000102928 -0.000027483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168727 RMS 0.000071271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191812 RMS 0.000041970 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 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02132 0.02616 0.02737 0.02784 Eigenvalues --- 0.03020 0.03127 0.03162 0.03188 0.05141 Eigenvalues --- 0.05981 0.06202 0.06600 0.07698 0.07736 Eigenvalues --- 0.08941 0.09144 0.10737 0.10891 0.10959 Eigenvalues --- 0.10968 0.14912 0.15375 0.15462 0.16231 Eigenvalues --- 0.16734 0.21593 0.22415 0.24276 0.25023 Eigenvalues --- 0.25124 0.26291 0.26400 0.27465 0.28067 Eigenvalues --- 0.28307 0.28531 0.36937 0.39075 0.46353 Eigenvalues --- 0.46708 0.51633 0.52350 0.53736 0.54466 Eigenvalues --- 0.68749 Angle between quadratic step and forces= 51.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051678 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68242 -0.00019 0.00000 -0.00055 -0.00055 2.68187 R2 2.63276 -0.00003 0.00000 0.00004 0.00004 2.63280 R3 2.81679 -0.00015 0.00000 -0.00006 -0.00006 2.81674 R4 2.63277 -0.00003 0.00000 0.00003 0.00003 2.63280 R5 2.81678 -0.00015 0.00000 -0.00004 -0.00004 2.81674 R6 2.65001 0.00000 0.00000 0.00002 0.00002 2.65004 R7 2.05691 -0.00002 0.00000 -0.00008 -0.00008 2.05683 R8 2.63776 -0.00009 0.00000 -0.00009 -0.00009 2.63767 R9 2.05887 -0.00005 0.00000 -0.00017 -0.00017 2.05870 R10 2.65001 0.00000 0.00000 0.00002 0.00002 2.65004 R11 2.05887 -0.00005 0.00000 -0.00017 -0.00017 2.05870 R12 2.05691 -0.00002 0.00000 -0.00008 -0.00008 2.05683 R13 2.73331 0.00004 0.00000 0.00007 0.00007 2.73338 R14 2.73331 0.00004 0.00000 0.00007 0.00007 2.73338 R15 3.36284 -0.00004 0.00000 -0.00006 -0.00006 3.36278 R16 3.36268 -0.00001 0.00000 0.00010 0.00010 3.36278 R17 2.09763 -0.00004 0.00000 -0.00016 -0.00016 2.09747 R18 2.09768 -0.00005 0.00000 -0.00021 -0.00021 2.09747 R19 2.09765 -0.00004 0.00000 -0.00018 -0.00018 2.09747 R20 2.09769 -0.00005 0.00000 -0.00022 -0.00022 2.09747 A1 2.09658 0.00002 0.00000 0.00011 0.00011 2.09669 A2 2.01435 0.00004 0.00000 0.00017 0.00017 2.01453 A3 2.17225 -0.00006 0.00000 -0.00028 -0.00028 2.17197 A4 2.09658 0.00002 0.00000 0.00012 0.00012 2.09669 A5 2.01435 0.00004 0.00000 0.00017 0.00017 2.01453 A6 2.17226 -0.00006 0.00000 -0.00029 -0.00029 2.17197 A7 2.08405 -0.00001 0.00000 -0.00013 -0.00013 2.08392 A8 2.10126 0.00003 0.00000 0.00032 0.00032 2.10158 A9 2.09787 -0.00002 0.00000 -0.00020 -0.00020 2.09768 A10 2.10256 -0.00001 0.00000 0.00001 0.00001 2.10257 A11 2.08640 0.00000 0.00000 -0.00006 -0.00006 2.08634 A12 2.09423 0.00001 0.00000 0.00005 0.00005 2.09428 A13 2.10256 -0.00001 0.00000 0.00001 0.00001 2.10257 A14 2.09423 0.00001 0.00000 0.00005 0.00005 2.09428 A15 2.08640 0.00000 0.00000 -0.00006 -0.00006 2.08634 A16 2.08405 -0.00001 0.00000 -0.00012 -0.00012 2.08392 A17 2.10127 0.00003 0.00000 0.00032 0.00032 2.10158 A18 2.09787 -0.00002 0.00000 -0.00019 -0.00019 2.09768 A19 2.07475 -0.00002 0.00000 -0.00012 -0.00012 2.07463 A20 1.90870 0.00001 0.00000 -0.00003 -0.00003 1.90867 A21 1.90862 0.00002 0.00000 0.00005 0.00005 1.90867 A22 1.90860 0.00002 0.00000 0.00007 0.00007 1.90867 A23 1.90872 0.00001 0.00000 -0.00005 -0.00005 1.90867 A24 1.72146 -0.00004 0.00000 0.00012 0.00012 1.72158 A25 1.83729 -0.00001 0.00000 -0.00021 -0.00021 1.83707 A26 1.94853 -0.00006 0.00000 -0.00122 -0.00122 1.94732 A27 1.94836 -0.00006 0.00000 -0.00104 -0.00104 1.94732 A28 1.95918 0.00004 0.00000 0.00021 0.00021 1.95939 A29 1.95911 0.00003 0.00000 0.00029 0.00029 1.95940 A30 1.81483 0.00006 0.00000 0.00191 0.00191 1.81674 A31 1.83732 -0.00002 0.00000 -0.00025 -0.00025 1.83707 A32 1.94850 -0.00006 0.00000 -0.00119 -0.00119 1.94732 A33 1.94833 -0.00005 0.00000 -0.00101 -0.00101 1.94732 A34 1.95921 0.00004 0.00000 0.00019 0.00019 1.95939 A35 1.95914 0.00004 0.00000 0.00026 0.00026 1.95940 A36 1.81479 0.00005 0.00000 0.00195 0.00195 1.81674 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 D3 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 D4 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D7 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D10 2.13034 0.00000 0.00000 -0.00075 -0.00075 2.12959 D11 -2.12987 0.00000 0.00000 0.00028 0.00028 -2.12959 D12 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D13 -1.01133 0.00000 0.00000 -0.00067 -0.00067 -1.01201 D14 1.01165 0.00000 0.00000 0.00036 0.00036 1.01201 D15 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D16 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D17 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D18 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D19 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D20 2.13034 0.00000 0.00000 -0.00076 -0.00076 2.12959 D21 -2.12978 0.00000 0.00000 0.00019 0.00019 -2.12959 D22 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D23 -1.01133 0.00000 0.00000 -0.00068 -0.00068 -1.01201 D24 1.01173 0.00000 0.00000 0.00027 0.00027 1.01201 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D27 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D31 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D38 -0.13154 0.00006 0.00000 0.00169 0.00169 -0.12985 D39 -2.16848 -0.00005 0.00000 -0.00106 -0.00106 -2.16954 D40 -1.99196 0.00000 0.00000 0.00006 0.00006 -1.99189 D41 2.16798 0.00006 0.00000 0.00157 0.00157 2.16955 D42 0.13104 -0.00006 0.00000 -0.00118 -0.00118 0.12985 D43 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D44 -2.12334 0.00006 0.00000 0.00159 0.00159 -2.12175 D45 2.12291 -0.00006 0.00000 -0.00116 -0.00116 2.12175 D46 -1.99188 0.00000 0.00000 -0.00001 -0.00001 -1.99189 D47 2.16805 0.00006 0.00000 0.00149 0.00149 2.16955 D48 0.13112 -0.00006 0.00000 -0.00127 -0.00127 0.12985 D49 1.99175 0.00001 0.00000 0.00014 0.00014 1.99189 D50 -0.13150 0.00007 0.00000 0.00165 0.00165 -0.12985 D51 -2.16843 -0.00005 0.00000 -0.00111 -0.00111 -2.16954 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12328 0.00006 0.00000 0.00153 0.00153 -2.12175 D54 2.12298 -0.00006 0.00000 -0.00123 -0.00123 2.12175 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:38:52 2017.