Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039073/Gau-111313.inp" -scrdir="/home/scan-user-1/run/10039073/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 111314. 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.370001.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.01037 -1.19369 0.00026 C -3.63757 -1.19369 0.00026 C -2.91563 0.03143 0.00026 C -3.6335 1.2553 0.00063 C -5.03093 1.2118 -0.25738 C -5.72642 0.02795 0.0005 H -5.5711 -2.14003 0.00018 H -3.07278 -2.13801 0.00004 H -5.55918 2.15507 -0.46148 H -6.82606 0.00158 0.0006 O -1.56141 2.494 -0.25193 S -0.82188 1.2582 0.00002 O -0.25081 2.64749 0.00459 C -2.91075 2.48002 0.00075 H -2.58478 3.43209 -0.36288 H -3.79507 2.60687 0.58964 C -1.4939 0.06098 0. H -1.16134 -0.45984 0.87353 H -1.15894 -0.45789 -0.87377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.397 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4621 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.5021 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 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) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0904 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.8003 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.449 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.6398 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.1995 estimate D2E/DX2 ! ! A19 A(12,11,14) 117.183 estimate D2E/DX2 ! ! A20 A(11,12,13) 53.9175 estimate D2E/DX2 ! ! A21 A(11,12,17) 119.3064 estimate D2E/DX2 ! ! A22 A(4,14,11) 120.5491 estimate D2E/DX2 ! ! A23 A(4,14,15) 157.0868 estimate D2E/DX2 ! ! A24 A(4,14,16) 71.4639 estimate D2E/DX2 ! ! A25 A(11,14,15) 68.221 estimate D2E/DX2 ! ! A26 A(11,14,16) 155.8382 estimate D2E/DX2 ! ! A27 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(3,17,12) 120.4968 estimate D2E/DX2 ! ! A29 A(3,17,18) 107.4863 estimate D2E/DX2 ! ! A30 A(3,17,19) 107.6411 estimate D2E/DX2 ! ! A31 A(12,17,18) 105.8016 estimate D2E/DX2 ! ! A32 A(12,17,19) 105.6428 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A34 L(13,12,17,11,-1) 173.2239 estimate D2E/DX2 ! ! A35 L(13,12,17,11,-2) 181.9095 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 12.152 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -167.8541 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -11.8875 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 168.117 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -58.8759 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 58.9582 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 121.1194 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -121.0465 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 24.0702 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -167.7756 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -168.1464 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 12.3285 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 119.1701 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -144.5285 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -155.34 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -48.4984 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 47.8029 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -24.1968 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 168.2261 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 167.9945 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.4175 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -155.0035 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 23.087 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -23.4031 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -179.7449 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 91.0373 estimate D2E/DX2 ! ! D42 D(11,12,17,3) -11.4106 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -133.355 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 110.6054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 109 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.010368 -1.193688 0.000263 2 6 0 -3.637567 -1.193688 0.000263 3 6 0 -2.915629 0.031433 0.000263 4 6 0 -3.633499 1.255299 0.000633 5 6 0 -5.030934 1.211798 -0.257378 6 6 0 -5.726420 0.027951 0.000497 7 1 0 -5.571099 -2.140034 0.000183 8 1 0 -3.072778 -2.138010 0.000035 9 1 0 -5.559184 2.155066 -0.461477 10 1 0 -6.826057 0.001584 0.000599 11 8 0 -1.561414 2.493999 -0.251930 12 16 0 -0.821876 1.258201 0.000016 13 8 0 -0.250812 2.647494 0.004595 14 6 0 -2.910749 2.480025 0.000748 15 1 0 -2.584782 3.432087 -0.362877 16 1 0 -3.795069 2.606866 0.589637 17 6 0 -1.493902 0.060976 0.000000 18 1 0 -1.161338 -0.459845 0.873526 19 1 0 -1.158945 -0.457891 -0.873774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.419332 2.791812 2.436012 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.397031 7 H 1.099995 2.152700 3.430275 3.909294 3.404834 8 H 2.155458 1.100332 2.175127 3.439325 3.888682 9 H 3.424698 3.888441 3.422193 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.180284 11 O 5.055485 4.239464 2.821655 2.427284 3.698870 12 S 4.853373 3.733614 2.426677 2.811625 4.217176 13 O 6.116215 5.121017 3.734307 3.657977 4.997942 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.235755 4.757943 3.435954 2.443431 3.305219 16 H 4.033427 3.849205 2.784535 1.483161 2.047197 17 C 3.733593 2.483844 1.422034 2.450364 3.728435 18 H 4.014493 2.726321 2.020267 3.132928 4.364299 19 H 4.017313 2.729269 2.022206 3.134171 4.261468 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.183119 4.319856 4.982541 0.000000 10 H 1.099953 2.482226 4.320297 2.540860 0.000000 11 O 4.846895 6.133140 4.878855 4.017581 5.830298 12 S 5.056488 5.839788 4.074409 4.843494 6.134271 13 O 6.069952 7.157228 5.555589 5.351498 7.087645 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.646512 6.332332 5.603198 3.238452 5.467072 16 H 3.275364 5.102431 4.835616 2.102634 4.039970 17 C 4.232647 4.633355 2.707100 4.596161 5.332486 18 H 4.673339 4.799142 2.689392 5.287820 5.750127 19 H 4.675706 4.802137 2.692416 5.134164 5.752548 11 12 13 14 15 11 O 0.000000 12 S 1.462050 0.000000 13 O 1.344263 1.502089 0.000000 14 C 1.372861 2.419968 2.665207 0.000000 15 H 1.392695 2.822288 2.489586 1.070000 0.000000 16 H 2.389600 3.317593 3.592448 1.070000 1.747303 17 C 2.446964 1.372941 2.869734 2.803436 3.561753 18 H 3.186205 1.957021 3.352559 3.530582 4.324583 19 H 3.043407 1.955018 3.352559 3.530574 4.174440 16 17 18 19 16 H 0.000000 17 C 3.482039 0.000000 18 H 4.052388 1.070000 0.000000 19 H 4.299239 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 -3.026691 -0.718254 0.007766 2 6 0 -1.829532 -1.389482 -0.021306 3 6 0 -0.600381 -0.675200 0.011921 4 6 0 -0.627437 0.741963 0.075958 5 6 0 -1.867132 1.398925 -0.153921 6 6 0 -3.053252 0.696087 0.071541 7 1 0 -3.978827 -1.268498 -0.017914 8 1 0 -1.799161 -2.488277 -0.070889 9 1 0 -1.865969 2.488109 -0.309274 10 1 0 -4.025101 1.210778 0.093886 11 8 0 1.785995 0.819264 -0.171178 12 16 0 1.825876 -0.630218 0.015915 13 8 0 3.003800 0.300648 0.063411 14 6 0 0.602229 1.455499 0.109267 15 1 0 1.352767 2.141840 -0.223193 16 1 0 -0.107408 1.971945 0.721312 17 6 0 0.653903 -1.344602 -0.017280 18 1 0 0.688227 -2.000144 0.827697 19 1 0 0.692867 -1.921162 -0.917813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8401902 0.7554309 0.6014512 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.719617760869 -1.357303499754 0.014676437692 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 -3.457314884845 -2.625741177340 -0.040261685267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.134555636601 -1.275943340756 0.022527227150 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.185684545047 1.402107722057 0.143540392842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.528368576779 2.643584357410 -0.290869059695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.769810091491 1.315413116776 0.135193451053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.518893374123 -2.397113559672 -0.033853121329 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 -3.399921393000 -4.702162192932 -0.133961363176 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 -3.526169736114 4.701845044521 -0.584443011329 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 -7.606338752453 2.288038051394 0.177419245443 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 O11 Shell 11 SP 6 bf 29 - 32 3.375041134127 1.548183661906 -0.323478613690 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 S12 Shell 12 SPD 6 bf 33 - 41 3.450405254277 -1.190939813183 0.030074434724 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 O13 Shell 13 SP 6 bf 42 - 45 5.676358928497 0.568142165646 0.119830365944 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 1.138047324558 2.750495263714 0.206484349848 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 2.556359074060 4.047490158545 -0.421773672084 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 -0.202972370847 3.726435091129 1.363082731837 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 1.235697754214 -2.540930149529 -0.032654554520 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 1.300561196105 -3.779725236368 1.564120821430 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 1.309329288120 -3.630470721571 -1.734415959025 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 353.2748836925 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) = 0.557392950744 A.U. after 28 cycles NFock= 27 Conv=0.59D-08 -V/T= 1.0159 ********************************************************************** 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 -- -1.33731 -1.18093 -1.11746 -1.07898 -1.00236 Alpha occ. eigenvalues -- -0.93336 -0.86168 -0.81633 -0.78383 -0.71221 Alpha occ. eigenvalues -- -0.68702 -0.65562 -0.63046 -0.58234 -0.57015 Alpha occ. eigenvalues -- -0.56303 -0.55048 -0.52415 -0.50963 -0.48725 Alpha occ. eigenvalues -- -0.46107 -0.44944 -0.41246 -0.40815 -0.36959 Alpha occ. eigenvalues -- -0.35109 -0.32617 -0.29825 -0.25737 Alpha virt. eigenvalues -- -0.02688 0.00699 0.01966 0.04521 0.09275 Alpha virt. eigenvalues -- 0.11048 0.13425 0.14624 0.15425 0.16539 Alpha virt. eigenvalues -- 0.17288 0.17870 0.18189 0.18610 0.19594 Alpha virt. eigenvalues -- 0.20326 0.20871 0.21449 0.21832 0.22315 Alpha virt. eigenvalues -- 0.22931 0.22995 0.24792 0.33933 0.35127 Alpha virt. eigenvalues -- 0.36092 0.38381 0.40408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33731 -1.18093 -1.11746 -1.07898 -1.00236 1 1 C 1S -0.00124 0.05572 0.09324 0.34047 0.35621 2 1PX 0.00258 0.03911 0.03431 0.10051 0.08009 3 1PY 0.00034 0.00739 0.02760 0.06702 -0.02606 4 1PZ 0.00001 -0.00005 0.00024 0.00024 -0.00077 5 2 C 1S 0.01190 0.13589 0.07143 0.29122 0.37561 6 1PX 0.01711 0.06977 -0.01481 -0.04736 -0.05590 7 1PY 0.00432 0.03694 0.05001 0.11659 0.04043 8 1PZ 0.00006 0.00180 0.00161 0.00427 0.00149 9 3 C 1S 0.09955 0.34074 0.08187 0.17494 0.10079 10 1PX 0.07026 0.10495 -0.06299 -0.16374 -0.10367 11 1PY 0.00793 -0.02069 0.10879 0.06777 -0.17420 12 1PZ -0.00049 0.00017 0.00358 0.00229 -0.01143 13 4 C 1S 0.06744 0.22100 0.31118 0.24960 -0.36294 14 1PX 0.04959 0.02645 0.03705 -0.15541 -0.05224 15 1PY -0.02820 -0.06479 0.05757 -0.02144 -0.16092 16 1PZ -0.00201 -0.00279 -0.00241 -0.00765 -0.01451 17 5 C 1S 0.00232 0.08884 0.19539 0.33609 -0.19466 18 1PX 0.00836 0.03631 0.06115 -0.01321 -0.16310 19 1PY -0.00449 -0.03795 -0.04324 -0.11633 -0.04192 20 1PZ 0.00039 0.01078 0.02221 0.03382 -0.02289 21 6 C 1S -0.00172 0.05061 0.11477 0.34858 0.14215 22 1PX 0.00139 0.03208 0.05414 0.10720 -0.03833 23 1PY -0.00084 -0.01100 -0.00887 -0.05811 -0.12861 24 1PZ 0.00011 -0.00266 -0.00559 -0.01825 -0.00540 25 7 H 1S -0.00103 0.01081 0.02343 0.10047 0.13475 26 8 H 1S 0.00574 0.05156 0.00929 0.07825 0.15109 27 9 H 1S 0.00047 0.02561 0.07200 0.09846 -0.10791 28 10 H 1S -0.00106 0.00964 0.03021 0.10362 0.05151 29 11 O 1S 0.59235 -0.29060 0.39169 -0.18341 0.26200 30 1PX 0.01268 -0.14334 -0.25097 0.19155 -0.02712 31 1PY -0.22626 0.03826 0.22546 -0.13390 0.06924 32 1PZ 0.05495 -0.01814 0.01214 0.00693 -0.02407 33 12 S 1S 0.52385 0.19720 -0.28068 0.01592 -0.10083 34 1PX -0.04732 -0.29435 -0.05908 0.17001 -0.07131 35 1PY 0.25395 -0.25600 0.07023 0.09089 -0.02089 36 1PZ -0.02233 0.00663 -0.00125 0.00469 -0.01777 37 1D 0 -0.05555 -0.00661 0.02516 -0.00735 0.00875 38 1D+1 0.00211 0.00216 -0.00031 -0.00107 -0.00072 39 1D-1 -0.00852 0.00495 -0.00034 -0.00040 -0.00431 40 1D+2 -0.02588 0.03990 -0.02149 0.00284 -0.02015 41 1D-2 0.04567 0.01801 -0.06733 0.02355 -0.02126 42 13 O 1S 0.23342 -0.25500 -0.29781 0.33066 -0.23460 43 1PX -0.24112 0.12519 0.09971 -0.09483 0.02637 44 1PY -0.04207 -0.01717 0.07641 -0.03763 0.06772 45 1PZ -0.02554 0.02354 0.01739 -0.01562 -0.00864 46 14 C 1S 0.12110 0.09037 0.41664 -0.09035 -0.23971 47 1PX 0.08919 -0.09924 0.07040 -0.16659 0.25870 48 1PY -0.09924 -0.03608 -0.05728 0.02144 -0.00807 49 1PZ -0.01849 0.00939 -0.03548 0.03999 -0.05692 50 15 H 1S 0.06096 -0.00611 0.21905 -0.09210 -0.01788 51 16 H 1S 0.02268 0.06662 0.18228 0.04103 -0.23321 52 17 C 1S 0.21887 0.51984 -0.19104 -0.12585 0.05934 53 1PX 0.06525 0.00827 -0.09102 -0.05095 -0.06616 54 1PY 0.09295 0.05421 0.01857 0.00702 -0.04584 55 1PZ -0.00025 0.00524 -0.00061 0.00077 -0.00690 56 18 H 1S 0.07180 0.21618 -0.08927 -0.05307 0.03917 57 19 H 1S 0.07635 0.21446 -0.08882 -0.05361 0.04304 6 7 8 9 10 O O O O O Eigenvalues -- -0.93336 -0.86168 -0.81633 -0.78383 -0.71221 1 1 C 1S 0.11198 0.39044 -0.14346 -0.08050 0.20571 2 1PX -0.12375 -0.03306 -0.00982 0.17167 -0.17596 3 1PY 0.20529 -0.10278 0.06719 -0.24745 -0.00637 4 1PZ 0.00414 0.00155 -0.00011 -0.01567 0.00560 5 2 C 1S -0.33364 0.12635 0.00910 0.30366 -0.17071 6 1PX -0.13355 -0.26487 0.14803 -0.07682 -0.10898 7 1PY 0.00152 -0.03845 -0.06163 -0.13896 -0.00224 8 1PZ -0.00287 0.00268 -0.00207 -0.00909 -0.00078 9 3 C 1S -0.37212 -0.28010 0.05820 -0.25053 -0.04754 10 1PX 0.09481 0.00689 0.04699 -0.16328 0.17025 11 1PY 0.02657 -0.02647 -0.23432 -0.17267 -0.00484 12 1PZ -0.00357 0.01112 -0.00617 -0.01794 -0.00692 13 4 C 1S -0.15366 -0.06884 -0.17781 -0.06610 0.13462 14 1PX -0.09131 0.20753 -0.02377 -0.18747 0.00131 15 1PY 0.12910 0.17883 0.07350 0.28578 0.12139 16 1PZ -0.00736 0.04212 0.00369 -0.01486 0.01896 17 5 C 1S 0.29120 -0.26142 0.12780 0.32680 -0.06140 18 1PX -0.19261 0.05154 -0.13227 0.11504 0.19329 19 1PY -0.01442 0.04836 0.05946 0.13622 0.01346 20 1PZ 0.01725 -0.00634 0.00150 0.00149 0.01042 21 6 C 1S 0.47379 -0.04379 0.14579 -0.24550 -0.06440 22 1PX 0.01890 -0.12326 0.01137 0.17823 -0.09510 23 1PY 0.04586 -0.19733 0.12705 0.14294 -0.17308 24 1PZ -0.02362 0.01672 -0.01106 -0.01177 0.01961 25 7 H 1S 0.05331 0.21905 -0.07753 -0.05078 0.18853 26 8 H 1S -0.15269 0.07612 0.04440 0.21878 -0.07686 27 9 H 1S 0.12387 -0.08854 0.09368 0.22465 -0.01984 28 10 H 1S 0.21743 -0.00971 0.09435 -0.16330 -0.02769 29 11 O 1S 0.03276 -0.20102 0.04824 0.08431 0.20744 30 1PX -0.06003 -0.13086 0.08010 0.08263 0.42771 31 1PY -0.01732 0.08771 0.35753 -0.04125 -0.00673 32 1PZ -0.01685 0.05590 0.03905 -0.04013 -0.08703 33 12 S 1S 0.16182 0.17385 -0.18385 0.10213 -0.28112 34 1PX -0.10147 0.04215 0.11078 -0.00687 -0.05016 35 1PY -0.09652 -0.06576 -0.08758 -0.07390 -0.01551 36 1PZ -0.01067 0.04222 0.04256 -0.03488 -0.09461 37 1D 0 -0.00505 -0.00825 -0.00159 -0.00102 0.00102 38 1D+1 0.00130 0.00345 0.00020 -0.00087 -0.00930 39 1D-1 -0.00157 0.01195 0.01537 -0.00553 -0.01251 40 1D+2 -0.00510 0.03073 0.03434 -0.02884 -0.04560 41 1D-2 0.00773 0.02463 0.04461 0.01455 0.03016 42 13 O 1S -0.21721 0.20252 0.47991 -0.20222 -0.07279 43 1PX 0.01510 0.04284 0.05453 -0.06582 -0.15455 44 1PY -0.01793 -0.10788 0.06914 0.01013 0.30939 45 1PZ 0.00140 0.04477 0.01864 -0.03497 -0.13534 46 14 C 1S -0.06743 0.35416 0.16075 -0.04482 -0.07129 47 1PX 0.06289 -0.03257 0.19193 -0.04156 -0.24481 48 1PY 0.02362 0.06972 0.17233 0.11898 0.08196 49 1PZ -0.01437 0.03452 -0.02132 0.01259 0.06221 50 15 H 1S -0.00880 0.16518 0.23747 0.00148 -0.06986 51 16 H 1S -0.03914 0.19446 0.05743 0.07051 0.11212 52 17 C 1S 0.06021 -0.00607 0.22964 0.01199 0.19332 53 1PX 0.22194 0.18033 -0.14468 0.17314 -0.11684 54 1PY -0.02357 -0.02401 -0.18315 -0.14916 -0.17333 55 1PZ -0.00406 0.01668 0.01106 -0.02234 -0.05881 56 18 H 1S 0.02929 0.01477 0.17526 0.05262 0.12288 57 19 H 1S 0.03291 -0.00114 0.15545 0.06809 0.17341 11 12 13 14 15 O O O O O Eigenvalues -- -0.68702 -0.65562 -0.63046 -0.58234 -0.57015 1 1 C 1S 0.09712 0.00413 0.14781 0.03159 0.15341 2 1PX 0.08692 0.03591 -0.19036 0.02886 -0.02779 3 1PY -0.01475 0.01670 -0.27747 -0.15491 0.16261 4 1PZ -0.00674 0.03270 -0.02247 -0.02874 -0.01096 5 2 C 1S -0.13975 -0.02004 -0.06943 0.00591 -0.13236 6 1PX -0.15107 -0.01110 -0.20702 -0.11000 0.12140 7 1PY 0.21491 0.05277 -0.16582 0.05029 0.30025 8 1PZ -0.00406 0.07848 -0.00734 -0.02686 -0.01516 9 3 C 1S -0.05407 -0.00820 0.00439 0.12393 0.10660 10 1PX -0.07989 -0.03340 0.30398 0.12231 0.03148 11 1PY 0.26400 0.02143 0.03654 0.10928 -0.29986 12 1PZ -0.02436 0.20299 0.01125 -0.04914 -0.07001 13 4 C 1S 0.13003 0.00347 0.02067 -0.11724 -0.20761 14 1PX -0.26731 -0.06643 0.00732 0.01657 -0.09751 15 1PY -0.14983 -0.02446 -0.02775 -0.16144 0.15381 16 1PZ -0.09086 0.12451 -0.06506 0.00303 -0.02244 17 5 C 1S 0.06900 -0.00718 0.23060 0.04453 0.10545 18 1PX 0.17973 0.01370 0.01858 -0.14577 0.08560 19 1PY -0.18817 -0.04228 0.22582 0.14046 0.11916 20 1PZ -0.00929 0.05286 -0.06843 -0.03921 -0.04832 21 6 C 1S -0.20022 -0.02209 -0.13362 -0.04651 -0.12036 22 1PX 0.21225 0.05047 0.01388 0.03308 0.17171 23 1PY -0.16488 -0.03233 0.10330 0.12527 -0.27957 24 1PZ -0.01432 0.02230 -0.03469 -0.02871 -0.02979 25 7 H 1S 0.00244 -0.02360 0.26805 0.05234 0.04019 26 8 H 1S -0.20268 -0.04621 0.06961 -0.04149 -0.27901 27 9 H 1S -0.08188 -0.03373 0.25658 0.12412 0.14243 28 10 H 1S -0.26008 -0.04886 -0.04068 -0.00434 -0.26203 29 11 O 1S 0.07036 0.02059 0.01342 -0.10880 -0.09677 30 1PX -0.01600 0.13594 -0.21114 0.30504 -0.12647 31 1PY 0.27840 0.05411 -0.02843 0.18010 -0.13550 32 1PZ -0.07020 0.38191 0.05654 0.10184 0.15286 33 12 S 1S 0.04611 0.00001 -0.13793 0.09536 0.02927 34 1PX 0.01108 -0.03801 -0.07184 -0.17933 0.08308 35 1PY -0.19160 -0.01814 0.09861 -0.03934 0.15856 36 1PZ -0.01454 0.41675 0.09611 -0.01352 0.03306 37 1D 0 -0.00226 -0.00989 -0.00329 0.00098 -0.00071 38 1D+1 0.00420 -0.03045 -0.00008 0.00652 0.01906 39 1D-1 0.00700 0.01097 -0.00098 0.02862 0.02139 40 1D+2 0.03463 -0.02085 0.01825 0.05466 -0.00178 41 1D-2 0.03896 0.01700 -0.03619 0.04734 -0.03130 42 13 O 1S 0.20542 -0.10386 0.20615 -0.05840 -0.12210 43 1PX 0.11386 -0.13857 0.18736 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0.00000 0.00000 36 37 38 39 40 36 1PZ 0.76316 37 1D 0 0.00000 0.09194 38 1D+1 0.00000 0.00000 0.02703 39 1D-1 0.00000 0.00000 0.00000 0.02746 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.11531 41 1D-2 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 1D-2 0.24943 42 13 O 1S 0.00000 1.89772 43 1PX 0.00000 0.00000 1.42236 44 1PY 0.00000 0.00000 0.00000 1.53928 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.76763 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 1.04571 47 1PX 0.00000 1.04365 48 1PY 0.00000 0.00000 1.33788 49 1PZ 0.00000 0.00000 0.00000 1.44809 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.66984 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 0.71326 52 17 C 1S 0.00000 1.08576 53 1PX 0.00000 0.00000 1.18944 54 1PY 0.00000 0.00000 0.00000 1.23615 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16532 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 0.77129 57 19 H 1S 0.00000 0.75165 Gross orbital populations: 1 1 1 C 1S 1.10139 2 1PX 1.04653 3 1PY 1.00685 4 1PZ 1.08285 5 2 C 1S 1.10576 6 1PX 0.96868 7 1PY 1.05195 8 1PZ 0.97619 9 3 C 1S 1.06357 10 1PX 0.91811 11 1PY 0.97216 12 1PZ 1.15289 13 4 C 1S 1.06678 14 1PX 0.90615 15 1PY 0.91835 16 1PZ 0.87097 17 5 C 1S 1.11603 18 1PX 0.99045 19 1PY 1.09346 20 1PZ 1.10730 21 6 C 1S 1.11095 22 1PX 1.02711 23 1PY 0.98164 24 1PZ 0.93293 25 7 H 1S 0.84830 26 8 H 1S 0.86367 27 9 H 1S 0.83737 28 10 H 1S 0.86231 29 11 O 1S 1.94074 30 1PX 1.14245 31 1PY 1.26890 32 1PZ 1.65884 33 12 S 1S 1.86052 34 1PX 0.95699 35 1PY 0.83148 36 1PZ 0.76316 37 1D 0 0.09194 38 1D+1 0.02703 39 1D-1 0.02746 40 1D+2 0.11531 41 1D-2 0.24943 42 13 O 1S 1.89772 43 1PX 1.42236 44 1PY 1.53928 45 1PZ 1.76763 46 14 C 1S 1.04571 47 1PX 1.04365 48 1PY 1.33788 49 1PZ 1.44809 50 15 H 1S 0.66984 51 16 H 1S 0.71326 52 17 C 1S 1.08576 53 1PX 1.18944 54 1PY 1.23615 55 1PZ 1.16532 56 18 H 1S 0.77129 57 19 H 1S 0.75165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.762241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307241 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.052638 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.848298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837366 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862309 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.010932 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.923332 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.626992 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.875325 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.669835 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.713259 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.676676 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.771292 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 O 0.000000 12 S 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 0.751646 Mulliken charges: 1 1 C -0.237621 2 C -0.102588 3 C -0.106734 4 C 0.237759 5 C -0.307241 6 C -0.052638 7 H 0.151702 8 H 0.136326 9 H 0.162634 10 H 0.137691 11 O -0.010932 12 S 1.076668 13 O -0.626992 14 C -0.875325 15 H 0.330165 16 H 0.286741 17 C -0.676676 18 H 0.228708 19 H 0.248354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085919 2 C 0.033738 3 C -0.106734 4 C 0.237759 5 C -0.144607 6 C 0.085053 11 O -0.010932 12 S 1.076668 13 O -0.626992 14 C -0.258419 17 C -0.199615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8425 Y= -2.4224 Z= 0.4210 Tot= 3.7583 N-N= 3.532748836925D+02 E-N=-6.324999627411D+02 KE=-3.509869547801D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.337311 -1.084317 2 O -1.180926 -1.100663 3 O -1.117457 -1.030330 4 O -1.078977 -1.031318 5 O -1.002356 -0.980766 6 O -0.933364 -0.923415 7 O -0.861682 -0.846074 8 O -0.816335 -0.742032 9 O -0.783831 -0.769551 10 O -0.712210 -0.615832 11 O -0.687025 -0.641605 12 O -0.655619 -0.578399 13 O -0.630460 -0.610020 14 O -0.582340 -0.513030 15 O -0.570151 -0.541866 16 O -0.563030 -0.521969 17 O -0.550477 -0.488743 18 O -0.524145 -0.516352 19 O -0.509629 -0.438601 20 O -0.487246 -0.481598 21 O -0.461074 -0.443915 22 O -0.449439 -0.438201 23 O -0.412461 -0.406479 24 O -0.408149 -0.342175 25 O -0.369589 -0.270464 26 O -0.351091 -0.387719 27 O -0.326172 -0.335414 28 O -0.298245 -0.253946 29 O -0.257368 -0.214553 30 V -0.026879 -0.177744 31 V 0.006987 -0.288747 32 V 0.019663 -0.274017 33 V 0.045214 -0.105319 34 V 0.092747 -0.245849 35 V 0.110478 -0.169986 36 V 0.134245 -0.183106 37 V 0.146244 -0.101146 38 V 0.154249 -0.186425 39 V 0.165394 -0.257714 40 V 0.172884 -0.198379 41 V 0.178704 -0.185788 42 V 0.181891 -0.220460 43 V 0.186095 -0.175220 44 V 0.195943 -0.186055 45 V 0.203264 -0.235590 46 V 0.208714 -0.209804 47 V 0.214486 -0.241098 48 V 0.218322 -0.188816 49 V 0.223148 -0.222552 50 V 0.229310 -0.227197 51 V 0.229948 -0.196164 52 V 0.247919 -0.261103 53 V 0.339334 -0.061406 54 V 0.351266 -0.126342 55 V 0.360924 -0.111137 56 V 0.383806 -0.118621 57 V 0.404077 -0.086226 Total kinetic energy from orbitals=-3.509869547801D+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 -0.022791560 -0.000508884 0.008628395 2 6 0.022499312 0.005836237 0.000653867 3 6 -0.099563429 -0.020643432 0.006371430 4 6 -0.004559264 -0.080218339 -0.079557306 5 6 -0.020551164 -0.008346018 0.027511364 6 6 0.003745265 -0.001141931 -0.026770915 7 1 0.003053196 0.005328821 0.001714312 8 1 -0.003724541 0.004660538 -0.000856929 9 1 0.001067447 -0.007247006 -0.000151122 10 1 0.006583361 0.001715791 0.001055809 11 8 -0.173854530 0.062321740 -0.061097306 12 16 0.313088430 0.117139000 -0.000360609 13 8 0.281102515 0.111128296 0.057641319 14 6 -0.132345383 0.018466972 0.010417255 15 1 -0.061792784 0.070641752 -0.037051401 16 1 -0.002385800 0.083596836 0.072487632 17 6 -0.140117167 -0.281849532 0.021062534 18 1 0.013967532 -0.043214076 0.035327638 19 1 0.016578563 -0.037666766 -0.037025967 ------------------------------------------------------------------- Cartesian Forces: Max 0.313088430 RMS 0.085534762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.421889974 RMS 0.084194518 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01816 0.01841 0.01907 0.01993 0.02034 Eigenvalues --- 0.02077 0.02133 0.02199 0.02232 0.02287 Eigenvalues --- 0.03103 0.04149 0.04762 0.05315 0.06207 Eigenvalues --- 0.08451 0.09687 0.10896 0.13486 0.13606 Eigenvalues --- 0.13881 0.15522 0.15743 0.16000 0.16000 Eigenvalues --- 0.19595 0.21456 0.22176 0.23664 0.23988 Eigenvalues --- 0.24502 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37815 Eigenvalues --- 0.39443 0.40047 0.41441 0.42205 0.42726 Eigenvalues --- 0.44996 0.48985 0.49224 0.75989 0.86626 Eigenvalues --- 1.33357 RFO step: Lambda=-6.23597804D-01 EMin= 1.81603002D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.06201935 RMS(Int)= 0.00306386 Iteration 2 RMS(Cart)= 0.00330283 RMS(Int)= 0.00016003 Iteration 3 RMS(Cart)= 0.00001696 RMS(Int)= 0.00015974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01050 0.00000 0.00425 0.00428 2.59850 R2 2.67590 -0.01676 0.00000 -0.00517 -0.00512 2.67078 R3 2.07869 -0.00614 0.00000 -0.00245 -0.00245 2.07624 R4 2.68721 -0.00532 0.00000 -0.00214 -0.00216 2.68506 R5 2.07933 -0.00591 0.00000 -0.00236 -0.00236 2.07697 R6 2.68127 0.03310 0.00000 0.00613 0.00577 2.68704 R7 2.68725 0.10730 0.00000 0.03996 0.03993 2.72718 R8 2.68666 0.01642 0.00000 0.00531 0.00528 2.69194 R9 2.68735 0.09822 0.00000 0.03049 0.03021 2.71756 R10 2.64001 -0.01624 0.00000 -0.00555 -0.00553 2.63447 R11 2.07909 -0.00670 0.00000 -0.00267 -0.00267 2.07642 R12 2.07861 -0.00662 0.00000 -0.00264 -0.00264 2.07597 R13 2.76287 0.30743 0.00000 0.08047 0.08079 2.84367 R14 2.59433 0.19854 0.00000 0.06678 0.06679 2.66112 R15 2.83854 0.20983 0.00000 0.05813 0.05813 2.89667 R16 2.59448 0.41427 0.00000 0.08113 0.08140 2.67589 R17 2.02201 0.05662 0.00000 0.02179 0.02179 2.04380 R18 2.02201 0.05178 0.00000 0.01993 0.01993 2.04193 R19 2.02201 0.05422 0.00000 0.02087 0.02087 2.04287 R20 2.02201 0.05369 0.00000 0.02066 0.02066 2.04267 A1 2.10096 -0.00258 0.00000 -0.00122 -0.00122 2.09974 A2 2.10570 0.00139 0.00000 0.00065 0.00066 2.10636 A3 2.07652 0.00120 0.00000 0.00056 0.00057 2.07709 A4 2.10330 0.01269 0.00000 0.00433 0.00426 2.10756 A5 2.10981 -0.00718 0.00000 -0.00257 -0.00254 2.10727 A6 2.07008 -0.00551 0.00000 -0.00176 -0.00172 2.06836 A7 2.07862 -0.00988 0.00000 -0.00356 -0.00351 2.07511 A8 2.12407 -0.04545 0.00000 -0.01398 -0.01372 2.11035 A9 2.08050 0.05533 0.00000 0.01754 0.01723 2.09773 A10 2.06107 -0.01463 0.00000 -0.00278 -0.00266 2.05841 A11 2.07798 0.04732 0.00000 0.00709 0.00653 2.08451 A12 2.12459 -0.03169 0.00000 -0.00378 -0.00334 2.12125 A13 2.07346 0.01577 0.00000 0.00475 0.00465 2.07810 A14 2.07073 -0.00466 0.00000 -0.00072 -0.00067 2.07006 A15 2.11968 -0.00995 0.00000 -0.00330 -0.00326 2.11643 A16 2.07065 0.00260 0.00000 0.00057 0.00056 2.07121 A17 2.07699 0.00056 0.00000 0.00073 0.00074 2.07773 A18 2.11533 -0.00208 0.00000 -0.00068 -0.00067 2.11466 A19 2.04523 0.09710 0.00000 0.04614 0.04653 2.09175 A20 0.94104 0.42189 0.00000 0.18869 0.18839 1.12943 A21 2.08229 -0.20536 0.00000 -0.07188 -0.07129 2.01099 A22 2.10398 -0.03982 0.00000 -0.02453 -0.02471 2.07926 A23 2.74168 -0.06174 0.00000 -0.02916 -0.02916 2.71252 A24 1.24728 0.08050 0.00000 0.04249 0.04279 1.29007 A25 1.19068 0.06917 0.00000 0.03768 0.03790 1.22858 A26 2.71989 -0.05802 0.00000 -0.02905 -0.02919 2.69070 A27 1.91063 -0.06552 0.00000 -0.03402 -0.03363 1.87700 A28 2.10307 0.04133 0.00000 0.02432 0.02458 2.12765 A29 1.87599 -0.01146 0.00000 -0.00697 -0.00708 1.86891 A30 1.87869 -0.01748 0.00000 -0.00935 -0.00948 1.86921 A31 1.84659 -0.00530 0.00000 -0.00242 -0.00246 1.84413 A32 1.84382 -0.00239 0.00000 -0.00276 -0.00288 1.84093 A33 1.91063 -0.00746 0.00000 -0.00448 -0.00454 1.90610 A34 3.02333 0.21653 0.00000 0.11681 0.11710 3.14043 A35 3.17492 0.00985 0.00000 0.00487 0.00476 3.17968 D1 -0.00019 0.00058 0.00000 0.00040 0.00041 0.00022 D2 -3.14154 0.00148 0.00000 0.00069 0.00071 -3.14083 D3 3.14151 -0.00094 0.00000 -0.00028 -0.00028 3.14123 D4 0.00016 -0.00003 0.00000 0.00001 0.00003 0.00019 D5 0.21209 -0.00620 0.00000 -0.00332 -0.00332 0.20877 D6 -3.14148 -0.00088 0.00000 -0.00015 -0.00014 3.14157 D7 -2.92961 -0.00471 0.00000 -0.00265 -0.00265 -2.93225 D8 0.00001 0.00061 0.00000 0.00052 0.00054 0.00054 D9 0.00030 0.00098 0.00000 0.00023 0.00024 0.00054 D10 -3.14138 0.00070 0.00000 0.00013 0.00018 -3.14119 D11 -3.14153 0.00009 0.00000 -0.00005 -0.00005 -3.14158 D12 -0.00002 -0.00018 0.00000 -0.00015 -0.00011 -0.00013 D13 -0.20748 0.00752 0.00000 0.00323 0.00316 -0.20432 D14 3.14150 0.00623 0.00000 0.00093 0.00079 -3.14090 D15 2.93420 0.00779 0.00000 0.00333 0.00322 2.93741 D16 -0.00001 0.00650 0.00000 0.00103 0.00085 0.00084 D17 -3.14158 0.00545 0.00000 0.00152 0.00137 -3.14022 D18 -1.02758 0.01804 0.00000 0.00970 0.00964 -1.01794 D19 1.02901 -0.00590 0.00000 -0.00413 -0.00416 1.02486 D20 -0.00007 0.00517 0.00000 0.00142 0.00131 0.00123 D21 2.11393 0.01776 0.00000 0.00959 0.00958 2.12351 D22 -2.11266 -0.00618 0.00000 -0.00423 -0.00422 -2.11688 D23 0.42011 -0.00992 0.00000 -0.00507 -0.00502 0.41509 D24 -2.92824 -0.00500 0.00000 -0.00159 -0.00154 -2.92978 D25 -2.93471 0.00134 0.00000 -0.00134 -0.00136 -2.93607 D26 0.00014 0.00626 0.00000 0.00214 0.00211 0.00225 D27 0.21517 -0.00928 0.00000 -0.00460 -0.00472 0.21045 D28 2.07991 0.00304 0.00000 0.00056 0.00060 2.08051 D29 -2.52250 0.02800 0.00000 0.01492 0.01478 -2.50772 D30 -2.71119 -0.01320 0.00000 -0.00718 -0.00732 -2.71851 D31 -0.84646 -0.00087 0.00000 -0.00202 -0.00200 -0.84846 D32 0.83432 0.02409 0.00000 0.01234 0.01218 0.84650 D33 -0.42231 0.00741 0.00000 0.00493 0.00495 -0.41737 D34 2.93610 0.00162 0.00000 0.00150 0.00151 2.93761 D35 2.93206 0.00158 0.00000 0.00101 0.00103 2.93308 D36 0.00729 -0.00421 0.00000 -0.00243 -0.00241 0.00488 D37 -2.70532 0.01022 0.00000 0.00653 0.00664 -2.69868 D38 0.40294 0.00037 0.00000 0.00167 0.00188 0.40483 D39 -0.40846 -0.02672 0.00000 -0.00996 -0.00986 -0.41832 D40 -3.13714 0.02352 0.00000 0.01299 0.01289 -3.12425 D41 1.58890 0.00653 0.00000 0.00070 0.00069 1.58959 D42 -0.19915 0.01148 0.00000 0.00540 0.00546 -0.19369 D43 -2.32748 0.00268 0.00000 -0.00009 -0.00016 -2.32765 D44 1.93043 0.01459 0.00000 0.00732 0.00735 1.93778 Item Value Threshold Converged? Maximum Force 0.421890 0.000450 NO RMS Force 0.084195 0.000300 NO Maximum Displacement 0.517282 0.001800 NO RMS Displacement 0.063061 0.001200 NO Predicted change in Energy=-2.215927D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.018780 -1.204156 0.000223 2 6 0 -3.643808 -1.188208 -0.000408 3 6 0 -2.931449 0.041188 -0.001701 4 6 0 -3.664124 1.259813 -0.001661 5 6 0 -5.064383 1.196693 -0.255691 6 6 0 -5.746072 0.007663 -0.000677 7 1 0 -5.568475 -2.155457 0.000883 8 1 0 -3.071139 -2.126310 -0.000438 9 1 0 -5.604849 2.131543 -0.458915 10 1 0 -6.844006 -0.029247 -0.000175 11 8 0 -1.570710 2.513711 -0.262900 12 16 0 -0.757419 1.274685 -0.002505 13 8 0 0.022922 2.593027 0.049254 14 6 0 -2.954878 2.510818 -0.003835 15 1 0 -2.661404 3.474309 -0.397879 16 1 0 -3.829326 2.663519 0.612281 17 6 0 -1.488435 0.061952 -0.002861 18 1 0 -1.162442 -0.475544 0.876615 19 1 0 -1.163651 -0.470379 -0.885788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375065 0.000000 3 C 2.430604 1.420870 0.000000 4 C 2.811803 2.448106 1.421921 0.000000 5 C 2.414880 2.787644 2.439079 1.424514 0.000000 6 C 1.413315 2.418600 2.814822 2.429482 1.394103 7 H 1.098699 2.154046 3.432078 3.910322 3.399536 8 H 2.154918 1.099083 2.171995 3.437653 3.883365 9 H 3.417773 3.882867 3.424280 2.176099 1.098794 10 H 2.170682 3.403595 3.913191 3.431228 2.176069 11 O 5.077495 4.250982 2.834291 2.454158 3.733676 12 S 4.929894 3.794350 2.499584 2.906743 4.315104 13 O 6.311874 5.267363 3.904201 3.921016 5.284261 14 C 4.249792 3.762636 2.469741 1.438071 2.498072 15 H 5.253926 4.781440 3.466439 2.463012 3.313919 16 H 4.092472 3.904563 2.838975 1.540977 2.104832 17 C 3.750516 2.491694 1.443164 2.483645 3.760181 18 H 4.021228 2.726579 2.041528 3.168792 4.393590 19 H 4.023116 2.729534 2.041672 3.166641 4.288574 6 7 8 9 10 6 C 0.000000 7 H 2.170399 0.000000 8 H 3.421857 2.497506 0.000000 9 H 2.177335 4.311740 4.975861 0.000000 10 H 1.098555 2.479465 4.316503 2.532778 0.000000 11 O 4.876749 6.152466 4.883643 4.056939 5.860317 12 S 5.147038 5.908650 4.113402 4.943692 6.224692 13 O 6.322016 7.335813 5.643388 5.669481 7.350746 14 C 3.749207 5.348367 4.638586 2.715381 4.645133 15 H 4.657314 6.348569 5.629633 3.235833 5.470579 16 H 3.332147 5.159552 4.888020 2.140781 4.088323 17 C 4.257983 4.643666 2.700638 4.629909 5.356348 18 H 4.691779 4.796054 2.671586 5.321233 5.766117 19 H 4.691538 4.798765 2.676652 5.164926 5.765878 11 12 13 14 15 11 O 0.000000 12 S 1.504803 0.000000 13 O 1.625852 1.532852 0.000000 14 C 1.408206 2.521279 2.979408 0.000000 15 H 1.459651 2.935953 2.860453 1.081532 0.000000 16 H 2.426877 3.426870 3.893814 1.080545 1.744088 17 C 2.466883 1.416018 2.948433 2.854365 3.629886 18 H 3.225031 2.000050 3.392012 3.592544 4.412772 19 H 3.075464 1.997614 3.415658 3.588017 4.247574 16 17 18 19 16 H 0.000000 17 C 3.553354 0.000000 18 H 4.127452 1.081042 0.000000 19 H 4.378511 1.080935 1.762411 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 -3.044050 -0.776114 0.012749 2 6 0 -1.823716 -1.409017 -0.019222 3 6 0 -0.616184 -0.660789 0.010709 4 6 0 -0.688347 0.757837 0.075143 5 6 0 -1.953768 1.372588 -0.148530 6 6 0 -3.114672 0.634024 0.075855 7 1 0 -3.977087 -1.355791 -0.010787 8 1 0 -1.760533 -2.505151 -0.069024 9 1 0 -1.990524 2.459898 -0.302649 10 1 0 -4.100515 1.118101 0.100443 11 8 0 1.748346 0.889567 -0.185756 12 16 0 1.882577 -0.596750 0.007311 13 8 0 3.192094 0.195469 0.092117 14 6 0 0.526618 1.526610 0.105106 15 1 0 1.238529 2.255386 -0.257908 16 1 0 -0.171415 2.044770 0.746852 17 6 0 0.666435 -1.321440 -0.023186 18 1 0 0.702694 -1.988266 0.826920 19 1 0 0.700192 -1.903426 -0.933446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8038685 0.7188731 0.5767976 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 348.4725051028 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= 0.999975 -0.000860 -0.000455 -0.007046 Ang= -0.82 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) = 0.371140836886 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0107 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 -0.019050974 -0.001024989 0.008365263 2 6 0.020040275 0.005240498 0.001015586 3 6 -0.074910798 -0.009854704 0.006624017 4 6 -0.004346832 -0.072648033 -0.080443176 5 6 -0.010690695 -0.003287199 0.028254028 6 6 0.001914107 -0.002554910 -0.025448692 7 1 0.002755932 0.004451950 0.001683387 8 1 -0.003431622 0.003902438 -0.000881449 9 1 0.001048184 -0.006163541 -0.000158982 10 1 0.005583325 0.001687420 0.000990754 11 8 -0.117405539 0.053911829 0.000827470 12 16 0.301925717 0.182249279 0.004857578 13 8 0.119971071 -0.003066002 0.023253965 14 6 -0.057320780 0.007925876 -0.016087491 15 1 -0.059428552 0.052737003 -0.037598651 16 1 0.011786574 0.070919253 0.071792576 17 6 -0.142337792 -0.219982581 0.014467291 18 1 0.011359004 -0.033911012 0.026562413 19 1 0.012539394 -0.030532574 -0.028075888 ------------------------------------------------------------------- Cartesian Forces: Max 0.301925717 RMS 0.068889724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.331392137 RMS 0.054710639 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-2.22D-01 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0581D-01 Trust test= 8.41D-01 RLast= 3.02D-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)= 0.09686101 RMS(Int)= 0.01846799 Iteration 2 RMS(Cart)= 0.03744559 RMS(Int)= 0.00221785 Iteration 3 RMS(Cart)= 0.00200984 RMS(Int)= 0.00093808 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00093808 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59850 0.00886 0.00856 0.00000 0.00872 2.60721 R2 2.67078 -0.01277 -0.01025 0.00000 -0.00999 2.66079 R3 2.07624 -0.00523 -0.00490 0.00000 -0.00490 2.07134 R4 2.68506 -0.00581 -0.00431 0.00000 -0.00440 2.68066 R5 2.07697 -0.00512 -0.00472 0.00000 -0.00472 2.07225 R6 2.68704 0.01801 0.01154 0.00000 0.00953 2.69657 R7 2.72718 0.07025 0.07986 0.00000 0.07958 2.80676 R8 2.69194 0.00756 0.01056 0.00000 0.01037 2.70231 R9 2.71756 0.08486 0.06042 0.00000 0.05888 2.77644 R10 2.63447 -0.01127 -0.01106 0.00000 -0.01094 2.62353 R11 2.07642 -0.00573 -0.00535 0.00000 -0.00535 2.07107 R12 2.07597 -0.00564 -0.00529 0.00000 -0.00529 2.07068 R13 2.84367 0.20779 0.16158 0.00000 0.16332 3.00698 R14 2.66112 0.10861 0.13358 0.00000 0.13381 2.79493 R15 2.89667 0.05922 0.11627 0.00000 0.11627 3.01294 R16 2.67589 0.33139 0.16281 0.00000 0.16420 2.84009 R17 2.04380 0.04455 0.04359 0.00000 0.04359 2.08738 R18 2.04193 0.04142 0.03985 0.00000 0.03985 2.08179 R19 2.04287 0.04190 0.04173 0.00000 0.04173 2.08461 R20 2.04267 0.04174 0.04133 0.00000 0.04133 2.08400 A1 2.09974 -0.00354 -0.00245 0.00000 -0.00249 2.09725 A2 2.10636 0.00160 0.00131 0.00000 0.00134 2.10769 A3 2.07709 0.00194 0.00113 0.00000 0.00115 2.07824 A4 2.10756 0.00783 0.00852 0.00000 0.00813 2.11569 A5 2.10727 -0.00485 -0.00508 0.00000 -0.00489 2.10238 A6 2.06836 -0.00299 -0.00344 0.00000 -0.00325 2.06511 A7 2.07511 -0.00381 -0.00702 0.00000 -0.00674 2.06837 A8 2.11035 -0.02987 -0.02745 0.00000 -0.02593 2.08442 A9 2.09773 0.03368 0.03447 0.00000 0.03267 2.13040 A10 2.05841 -0.01121 -0.00531 0.00000 -0.00464 2.05377 A11 2.08451 0.03952 0.01306 0.00000 0.00991 2.09442 A12 2.12125 -0.02686 -0.00669 0.00000 -0.00424 2.11701 A13 2.07810 0.01276 0.00930 0.00000 0.00870 2.08680 A14 2.07006 -0.00352 -0.00134 0.00000 -0.00105 2.06902 A15 2.11643 -0.00804 -0.00651 0.00000 -0.00626 2.11017 A16 2.07121 0.00213 0.00111 0.00000 0.00102 2.07223 A17 2.07773 0.00087 0.00148 0.00000 0.00153 2.07926 A18 2.11466 -0.00189 -0.00134 0.00000 -0.00132 2.11334 A19 2.09175 0.06886 0.09305 0.00000 0.09534 2.18710 A20 1.12943 0.22011 0.37679 0.00000 0.37498 1.50441 A21 2.01099 -0.13047 -0.14259 0.00000 -0.13896 1.87203 A22 2.07926 -0.02851 -0.04943 0.00000 -0.05065 2.02861 A23 2.71252 -0.05975 -0.05832 0.00000 -0.05813 2.65439 A24 1.29007 0.07057 0.08559 0.00000 0.08728 1.37736 A25 1.22858 0.05846 0.07580 0.00000 0.07710 1.30568 A26 2.69070 -0.06264 -0.05838 0.00000 -0.05906 2.63164 A27 1.87700 -0.05136 -0.06727 0.00000 -0.06469 1.81231 A28 2.12765 0.01489 0.04916 0.00000 0.05055 2.17820 A29 1.86891 -0.00362 -0.01416 0.00000 -0.01479 1.85412 A30 1.86921 -0.00945 -0.01896 0.00000 -0.01969 1.84952 A31 1.84413 0.00119 -0.00492 0.00000 -0.00518 1.83895 A32 1.84093 0.00279 -0.00576 0.00000 -0.00639 1.83454 A33 1.90610 -0.00781 -0.00907 0.00000 -0.00944 1.89666 A34 3.14043 0.08964 0.23420 0.00000 0.23601 3.37644 A35 3.17968 -0.00222 0.00952 0.00000 0.00882 3.18850 D1 0.00022 -0.00031 0.00082 0.00000 0.00088 0.00110 D2 -3.14083 0.00027 0.00143 0.00000 0.00156 -3.13927 D3 3.14123 -0.00097 -0.00055 0.00000 -0.00054 3.14070 D4 0.00019 -0.00039 0.00006 0.00000 0.00014 0.00033 D5 0.20877 -0.00569 -0.00665 0.00000 -0.00666 0.20211 D6 3.14157 -0.00004 -0.00028 0.00000 -0.00024 3.14132 D7 -2.93225 -0.00504 -0.00530 0.00000 -0.00527 -2.93753 D8 0.00054 0.00060 0.00107 0.00000 0.00115 0.00169 D9 0.00054 0.00076 0.00049 0.00000 0.00054 0.00108 D10 -3.14119 -0.00134 0.00037 0.00000 0.00068 -3.14051 D11 -3.14158 0.00019 -0.00011 0.00000 -0.00013 3.14148 D12 -0.00013 -0.00191 -0.00023 0.00000 0.00001 -0.00012 D13 -0.20432 0.00757 0.00631 0.00000 0.00590 -0.19841 D14 -3.14090 0.00321 0.00158 0.00000 0.00083 -3.14007 D15 2.93741 0.00966 0.00644 0.00000 0.00577 2.94318 D16 0.00084 0.00531 0.00170 0.00000 0.00069 0.00153 D17 -3.14022 0.00347 0.00274 0.00000 0.00184 -3.13838 D18 -1.01794 0.01287 0.01928 0.00000 0.01894 -0.99900 D19 1.02486 -0.00276 -0.00831 0.00000 -0.00843 1.01643 D20 0.00123 0.00134 0.00261 0.00000 0.00198 0.00321 D21 2.12351 0.01073 0.01916 0.00000 0.01908 2.14259 D22 -2.11688 -0.00489 -0.00843 0.00000 -0.00829 -2.12517 D23 0.41509 -0.01106 -0.01003 0.00000 -0.00974 0.40535 D24 -2.92978 -0.00558 -0.00308 0.00000 -0.00280 -2.93258 D25 -2.93607 0.00164 -0.00272 0.00000 -0.00284 -2.93891 D26 0.00225 0.00713 0.00423 0.00000 0.00410 0.00635 D27 0.21045 -0.00709 -0.00944 0.00000 -0.01030 0.20015 D28 2.08051 0.00624 0.00120 0.00000 0.00152 2.08203 D29 -2.50772 0.03674 0.02956 0.00000 0.02880 -2.47892 D30 -2.71851 -0.01389 -0.01464 0.00000 -0.01560 -2.73412 D31 -0.84846 -0.00056 -0.00400 0.00000 -0.00378 -0.85224 D32 0.84650 0.02994 0.02436 0.00000 0.02349 0.86999 D33 -0.41737 0.00846 0.00989 0.00000 0.00996 -0.40741 D34 2.93761 0.00233 0.00302 0.00000 0.00305 2.94066 D35 2.93308 0.00219 0.00205 0.00000 0.00217 2.93525 D36 0.00488 -0.00393 -0.00482 0.00000 -0.00474 0.00014 D37 -2.69868 -0.00023 0.01328 0.00000 0.01398 -2.68470 D38 0.40483 0.00199 0.00376 0.00000 0.00516 0.40999 D39 -0.41832 -0.01715 -0.01972 0.00000 -0.01919 -0.43751 D40 -3.12425 0.03204 0.02577 0.00000 0.02520 -3.09905 D41 1.58959 0.00806 0.00137 0.00000 0.00148 1.59106 D42 -0.19369 0.00954 0.01093 0.00000 0.01137 -0.18232 D43 -2.32765 0.00268 -0.00033 0.00000 -0.00072 -2.32837 D44 1.93778 0.00973 0.01470 0.00000 0.01491 1.95269 Item Value Threshold Converged? Maximum Force 0.331392 0.000450 NO RMS Force 0.054711 0.000300 NO Maximum Displacement 0.975185 0.001800 NO RMS Displacement 0.125784 0.001200 NO Predicted change in Energy=-9.704033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.028916 -1.223482 -0.000066 2 6 0 -3.650224 -1.171341 -0.001469 3 6 0 -2.961328 0.068689 -0.005092 4 6 0 -3.726711 1.273019 -0.005921 5 6 0 -5.131267 1.167104 -0.252723 6 6 0 -5.781913 -0.033724 -0.003566 7 1 0 -5.553544 -2.185879 0.001891 8 1 0 -3.059034 -2.094918 -0.000955 9 1 0 -5.698108 2.083150 -0.454438 10 1 0 -6.875966 -0.094824 -0.002642 11 8 0 -1.592614 2.552703 -0.279895 12 16 0 -0.626387 1.318039 -0.007850 13 8 0 0.538968 2.397139 0.131914 14 6 0 -3.046910 2.575507 -0.011583 15 1 0 -2.821005 3.556654 -0.465951 16 1 0 -3.898349 2.783912 0.655664 17 6 0 -1.476087 0.078381 -0.007890 18 1 0 -1.162307 -0.491068 0.883265 19 1 0 -1.170726 -0.479442 -0.908872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379679 0.000000 3 C 2.438166 1.418543 0.000000 4 C 2.815723 2.445561 1.426963 0.000000 5 C 2.406079 2.779378 2.444683 1.430003 0.000000 6 C 1.408027 2.416252 2.822445 2.435456 1.388312 7 H 1.096105 2.156832 3.435507 3.911695 3.389048 8 H 2.154028 1.096585 2.165816 3.433485 3.872767 9 H 3.404128 3.871785 3.427817 2.178046 1.095964 10 H 2.164594 3.400632 3.918052 3.433484 2.167713 11 O 5.113322 4.263776 2.849425 2.503402 3.800354 12 S 5.083469 3.916713 2.648175 3.100651 4.514055 13 O 6.642865 5.504650 4.206248 4.413463 5.814851 14 C 4.284951 3.795123 2.508287 1.469229 2.527111 15 H 5.285984 4.822581 3.521077 2.499384 3.330575 16 H 4.215136 4.017140 2.947379 1.658297 2.226953 17 C 3.783848 2.507732 1.485275 2.548032 3.821727 18 H 4.033283 2.726767 2.083023 3.237101 4.448893 19 H 4.033008 2.729471 2.079307 3.227924 4.339070 6 7 8 9 10 6 C 0.000000 7 H 2.164244 0.000000 8 H 3.415054 2.496169 0.000000 9 H 2.165979 4.295782 4.962520 0.000000 10 H 1.095757 2.474132 4.309216 2.516950 0.000000 11 O 4.931146 6.182438 4.881452 4.135943 5.916086 12 S 5.329797 6.046025 4.191192 5.148514 6.407296 13 O 6.773551 7.624937 5.756896 6.272441 7.823632 14 C 3.780000 5.380910 4.670452 2.732652 4.668235 15 H 4.676708 6.376703 5.675663 3.232502 5.476373 16 H 3.452748 5.278817 4.993854 2.227672 4.193649 17 C 4.307287 4.663971 2.688680 4.695100 5.402658 18 H 4.726140 4.788754 2.636617 5.384194 5.795493 19 H 4.720306 4.790669 2.645710 5.222123 5.789554 11 12 13 14 15 11 O 0.000000 12 S 1.591226 0.000000 13 O 2.176563 1.594378 0.000000 14 C 1.479016 2.727668 3.593177 0.000000 15 H 1.597335 3.168218 3.604349 1.104596 0.000000 16 H 2.499029 3.646200 4.484829 1.101636 1.736612 17 C 2.491954 1.502911 3.075163 2.950107 3.757260 18 H 3.286739 2.086664 3.435201 3.708957 4.577742 19 H 3.125301 2.083046 3.504427 3.695660 4.382884 16 17 18 19 16 H 0.000000 17 C 3.691551 0.000000 18 H 4.273550 1.103126 0.000000 19 H 4.531796 1.102806 1.792194 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 -3.060978 -0.911054 0.019803 2 6 0 -1.793291 -1.454209 -0.018471 3 6 0 -0.639102 -0.629940 0.007858 4 6 0 -0.813809 0.784616 0.076640 5 6 0 -2.130021 1.302259 -0.134405 6 6 0 -3.230773 0.485177 0.084988 7 1 0 -3.947701 -1.555029 -0.001768 8 1 0 -1.655488 -2.540810 -0.071460 9 1 0 -2.250758 2.381319 -0.283365 10 1 0 -4.245200 0.898404 0.114385 11 8 0 1.660516 1.038925 -0.206308 12 16 0 2.005916 -0.502044 -0.011082 13 8 0 3.522648 -0.033893 0.138590 14 6 0 0.358941 1.669240 0.103678 15 1 0 0.980064 2.479798 -0.317435 16 1 0 -0.315106 2.189746 0.802488 17 6 0 0.706606 -1.256953 -0.036512 18 1 0 0.753263 -1.948059 0.822024 19 1 0 0.735528 -1.847740 -0.967272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7147627 0.6566056 0.5331776 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 340.5407952776 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= 0.999859 -0.003185 -0.000983 -0.016453 Ang= -1.92 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) = 0.196166947749 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0057 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 -0.011487396 -0.001879410 0.007843436 2 6 0.015895808 0.003740177 0.001554522 3 6 -0.032888843 0.007771883 0.005806800 4 6 0.003732880 -0.059284750 -0.075200236 5 6 0.006669939 0.007560645 0.028819427 6 6 -0.001537581 -0.005097653 -0.023259020 7 1 0.002212559 0.002642465 0.001641303 8 1 -0.002817098 0.002363857 -0.000873560 9 1 0.000844553 -0.004042061 -0.000149777 10 1 0.003631812 0.001632754 0.000898182 11 8 -0.063266182 0.029601691 0.034309441 12 16 0.258796804 0.193561712 -0.000363106 13 8 -0.062454521 -0.066639957 0.000722855 14 6 0.016343834 -0.001640393 -0.024839983 15 1 -0.046856199 0.017831746 -0.033569574 16 1 0.028478099 0.051461008 0.061813066 17 6 -0.126501949 -0.142029373 0.016553178 18 1 0.005132071 -0.020818507 0.011226808 19 1 0.006071411 -0.016735834 -0.012933762 ------------------------------------------------------------------- Cartesian Forces: Max 0.258796804 RMS 0.056281902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209499208 RMS 0.029607679 Search for a local minimum. Step number 3 out of a maximum of 109 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 --- 0.01816 0.01840 0.01898 0.01988 0.02032 Eigenvalues --- 0.02073 0.02131 0.02187 0.02239 0.02299 Eigenvalues --- 0.03556 0.04176 0.05127 0.05364 0.05958 Eigenvalues --- 0.08504 0.10178 0.11182 0.13874 0.13957 Eigenvalues --- 0.15573 0.15732 0.15772 0.16000 0.16000 Eigenvalues --- 0.20271 0.21540 0.22212 0.23826 0.24368 Eigenvalues --- 0.33298 0.33649 0.33666 0.33685 0.33723 Eigenvalues --- 0.37189 0.37230 0.37230 0.37641 0.38212 Eigenvalues --- 0.39482 0.40359 0.41538 0.42536 0.42773 Eigenvalues --- 0.45037 0.49215 0.54376 0.74291 0.84413 Eigenvalues --- 1.15173 RFO step: Lambda=-1.68946362D-01 EMin= 1.81552482D-02 Quartic linear search produced a step of 0.83287. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.11440098 RMS(Int)= 0.02149573 Iteration 2 RMS(Cart)= 0.02517464 RMS(Int)= 0.00591497 Iteration 3 RMS(Cart)= 0.00133388 RMS(Int)= 0.00579884 Iteration 4 RMS(Cart)= 0.00001620 RMS(Int)= 0.00579882 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00579882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60721 0.00527 0.00726 0.00857 0.01602 2.62323 R2 2.66079 -0.00604 -0.00832 -0.00476 -0.01285 2.64794 R3 2.07134 -0.00338 -0.00408 -0.00620 -0.01028 2.06106 R4 2.68066 -0.00589 -0.00366 -0.01146 -0.01517 2.66549 R5 2.07225 -0.00351 -0.00393 -0.00669 -0.01062 2.06163 R6 2.69657 -0.00576 0.00794 -0.03586 -0.03066 2.66591 R7 2.80676 0.01086 0.06628 -0.00741 0.05738 2.86414 R8 2.70231 -0.00790 0.00864 -0.02680 -0.01837 2.68394 R9 2.77644 0.05236 0.04904 0.06210 0.10991 2.88635 R10 2.62353 -0.00283 -0.00912 0.00031 -0.00873 2.61480 R11 2.07107 -0.00379 -0.00445 -0.00707 -0.01152 2.05955 R12 2.07068 -0.00372 -0.00440 -0.00693 -0.01133 2.05935 R13 3.00698 0.07395 0.13602 0.03512 0.17364 3.18062 R14 2.79493 0.00069 0.11145 -0.05679 0.05613 2.85107 R15 3.01294 -0.09069 0.09684 -0.15730 -0.06046 2.95248 R16 2.84009 0.20950 0.13676 0.12039 0.25791 3.09800 R17 2.08738 0.02006 0.03630 0.02493 0.06123 2.14862 R18 2.08179 0.02516 0.03319 0.04223 0.07542 2.15721 R19 2.08461 0.02128 0.03476 0.03101 0.06577 2.15038 R20 2.08400 0.02071 0.03442 0.02933 0.06375 2.14775 A1 2.09725 -0.00485 -0.00207 -0.01026 -0.01265 2.08460 A2 2.10769 0.00172 0.00111 0.00209 0.00336 2.11105 A3 2.07824 0.00313 0.00096 0.00817 0.00929 2.08753 A4 2.11569 0.00109 0.00677 -0.00165 0.00451 2.12020 A5 2.10238 -0.00168 -0.00407 -0.00336 -0.00712 2.09526 A6 2.06511 0.00059 -0.00271 0.00501 0.00261 2.06772 A7 2.06837 0.00387 -0.00561 0.01248 0.00732 2.07568 A8 2.08442 -0.01223 -0.02160 -0.01516 -0.03469 2.04972 A9 2.13040 0.00835 0.02721 0.00269 0.02717 2.15757 A10 2.05377 -0.00445 -0.00386 0.00404 -0.00010 2.05367 A11 2.09442 0.02939 0.00826 0.03824 0.04388 2.13831 A12 2.11701 -0.02336 -0.00353 -0.03420 -0.03598 2.08103 A13 2.08680 0.00788 0.00725 0.01500 0.02113 2.10794 A14 2.06902 -0.00183 -0.00087 0.00060 -0.00026 2.06876 A15 2.11017 -0.00483 -0.00521 -0.00815 -0.01338 2.09679 A16 2.07223 0.00063 0.00085 0.00302 0.00310 2.07533 A17 2.07926 0.00169 0.00127 0.00705 0.00834 2.08761 A18 2.11334 -0.00121 -0.00110 -0.00350 -0.00469 2.10865 A19 2.18710 0.02846 0.07941 0.03545 0.11987 2.30697 A20 1.50441 0.03291 0.31231 -0.03534 0.27433 1.77873 A21 1.87203 -0.04200 -0.11574 -0.02111 -0.13158 1.74045 A22 2.02861 -0.01124 -0.04219 -0.03839 -0.08418 1.94443 A23 2.65439 -0.05419 -0.04841 -0.20704 -0.24999 2.40440 A24 1.37736 0.05452 0.07270 0.20063 0.29092 1.66828 A25 1.30568 0.03934 0.06421 0.13893 0.21113 1.51681 A26 2.63164 -0.06325 -0.04919 -0.26248 -0.31529 2.31635 A27 1.81231 -0.02880 -0.05388 -0.08152 -0.09093 1.72139 A28 2.17820 -0.01465 0.04211 -0.02321 0.01937 2.19757 A29 1.85412 0.00271 -0.01232 -0.00025 -0.01281 1.84131 A30 1.84952 0.00142 -0.01640 0.00029 -0.01725 1.83226 A31 1.83895 0.00991 -0.00431 0.03318 0.02852 1.86747 A32 1.83454 0.00739 -0.00533 0.01376 0.00825 1.84279 A33 1.89666 -0.00724 -0.00786 -0.02800 -0.03646 1.86020 A34 3.37644 -0.00909 0.19657 -0.05645 0.14275 3.51918 A35 3.18850 0.00766 0.00735 0.08504 0.09111 3.27962 D1 0.00110 -0.00141 0.00073 -0.00536 -0.00419 -0.00309 D2 -3.13927 -0.00128 0.00130 -0.00549 -0.00390 3.14001 D3 3.14070 -0.00098 -0.00045 -0.00293 -0.00300 3.13770 D4 0.00033 -0.00085 0.00012 -0.00306 -0.00271 -0.00238 D5 0.20211 -0.00496 -0.00555 -0.02765 -0.03295 0.16916 D6 3.14132 0.00098 -0.00020 0.00770 0.00774 -3.13412 D7 -2.93753 -0.00539 -0.00439 -0.03004 -0.03412 -2.97164 D8 0.00169 0.00055 0.00096 0.00532 0.00657 0.00826 D9 0.00108 0.00033 0.00045 0.00135 0.00148 0.00257 D10 -3.14051 -0.00385 0.00057 -0.02051 -0.01939 3.12329 D11 3.14148 0.00021 -0.00010 0.00148 0.00120 -3.14051 D12 -0.00012 -0.00398 0.00001 -0.02039 -0.01968 -0.01980 D13 -0.19841 0.00700 0.00492 0.03215 0.03654 -0.16187 D14 -3.14007 0.00112 0.00069 -0.00809 -0.00924 3.13388 D15 2.94318 0.01130 0.00480 0.05462 0.05879 3.00197 D16 0.00153 0.00542 0.00057 0.01438 0.01301 0.01453 D17 -3.13838 0.00190 0.00153 0.00631 0.00682 -3.13156 D18 -0.99900 0.00746 0.01577 0.03589 0.05132 -0.94768 D19 1.01643 0.00112 -0.00702 0.00408 -0.00267 1.01376 D20 0.00321 -0.00244 0.00164 -0.01636 -0.01512 -0.01191 D21 2.14259 0.00312 0.01589 0.01322 0.02939 2.17198 D22 -2.12517 -0.00322 -0.00691 -0.01859 -0.02461 -2.14977 D23 0.40535 -0.01177 -0.00811 -0.06299 -0.07066 0.33469 D24 -2.93258 -0.00548 -0.00233 -0.02191 -0.02335 -2.95593 D25 -2.93891 0.00061 -0.00237 -0.01338 -0.01691 -2.95582 D26 0.00635 0.00689 0.00341 0.02770 0.03039 0.03674 D27 0.20015 -0.00329 -0.00858 -0.00119 -0.01186 0.18830 D28 2.08203 0.00668 0.00127 0.01918 0.02992 2.11195 D29 -2.47892 0.04271 0.02398 0.20336 0.21685 -2.26207 D30 -2.73412 -0.01189 -0.01300 -0.04777 -0.06270 -2.79682 D31 -0.85224 -0.00193 -0.00315 -0.02740 -0.02093 -0.87317 D32 0.86999 0.03410 0.01957 0.15678 0.16601 1.03600 D33 -0.40741 0.00966 0.00830 0.05990 0.06812 -0.33929 D34 2.94066 0.00325 0.00254 0.02254 0.02535 2.96601 D35 2.93525 0.00284 0.00181 0.01674 0.01846 2.95372 D36 0.00014 -0.00358 -0.00395 -0.02062 -0.02431 -0.02417 D37 -2.68470 0.01464 0.01165 0.10910 0.12202 -2.56268 D38 0.40999 0.00699 0.00430 0.02406 0.03090 0.44089 D39 -0.43751 -0.00964 -0.01598 -0.02123 -0.03764 -0.47515 D40 -3.09905 0.03638 0.02099 0.15919 0.16608 -2.93298 D41 1.59106 0.01098 0.00123 0.01881 0.03313 1.62420 D42 -0.18232 0.00361 0.00947 0.00772 0.01935 -0.16297 D43 -2.32837 0.00111 -0.00060 -0.00725 -0.00753 -2.33590 D44 1.95269 0.00187 0.01242 0.00418 0.01766 1.97035 Item Value Threshold Converged? Maximum Force 0.209499 0.000450 NO RMS Force 0.029608 0.000300 NO Maximum Displacement 0.583961 0.001800 NO RMS Displacement 0.129671 0.001200 NO Predicted change in Energy=-9.795689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.033389 -1.246692 -0.014313 2 6 0 -3.647727 -1.163689 -0.019554 3 6 0 -2.984470 0.081104 -0.031490 4 6 0 -3.753276 1.263945 -0.035025 5 6 0 -5.154678 1.139038 -0.229115 6 6 0 -5.793830 -0.069762 -0.017228 7 1 0 -5.537432 -2.213883 -0.008720 8 1 0 -3.045920 -2.073647 -0.015857 9 1 0 -5.737646 2.041911 -0.410170 10 1 0 -6.881776 -0.131602 -0.006054 11 8 0 -1.636598 2.583502 -0.299254 12 16 0 -0.493639 1.382909 -0.007567 13 8 0 0.785451 2.224181 0.304251 14 6 0 -3.120808 2.654232 -0.037816 15 1 0 -3.130024 3.581907 -0.695162 16 1 0 -3.734866 3.057398 0.835978 17 6 0 -1.469043 0.065272 -0.011762 18 1 0 -1.183253 -0.563068 0.892893 19 1 0 -1.169505 -0.533436 -0.930213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388156 0.000000 3 C 2.441598 1.410517 0.000000 4 C 2.818229 2.429977 1.410741 0.000000 5 C 2.398449 2.759958 2.422413 1.420282 0.000000 6 C 1.401229 2.408826 2.813444 2.437817 1.383694 7 H 1.090665 2.161947 3.432943 3.908861 3.381887 8 H 2.152647 1.090967 2.155683 3.411780 3.848855 9 H 3.386383 3.846585 3.401197 2.164183 1.089868 10 H 2.158710 3.394770 3.903189 3.425771 2.155726 11 O 5.127354 4.261960 2.854900 2.508261 3.803719 12 S 5.246349 4.053834 2.810607 3.261923 4.672670 13 O 6.782871 5.588879 4.349461 4.651580 6.061942 14 C 4.344620 3.854153 2.576745 1.527390 2.543429 15 H 5.234665 4.821321 3.566129 2.489412 3.206872 16 H 4.575406 4.307795 3.189659 1.993855 2.613502 17 C 3.798133 2.501413 1.515638 2.579743 3.845012 18 H 4.014213 2.695725 2.124576 3.286948 4.464110 19 H 4.034501 2.714424 2.116473 3.272279 4.378391 6 7 8 9 10 6 C 0.000000 7 H 2.159414 0.000000 8 H 3.400966 2.495466 0.000000 9 H 2.148657 4.279373 4.933426 0.000000 10 H 1.089760 2.478540 4.299468 2.489279 0.000000 11 O 4.939831 6.189977 4.873965 4.138141 5.913515 12 S 5.495669 6.194899 4.296741 5.300564 6.565215 13 O 6.975132 7.731314 5.766558 6.564633 8.026978 14 C 3.816492 5.435022 4.728523 2.713194 4.680466 15 H 4.570574 6.313319 5.696825 3.041792 5.323596 16 H 3.840107 5.634640 5.246703 2.568117 4.558704 17 C 4.326898 4.663298 2.657354 4.720890 5.416315 18 H 4.725366 4.743097 2.564605 5.406143 5.785104 19 H 4.736340 4.769889 2.594075 5.269797 5.800481 11 12 13 14 15 11 O 0.000000 12 S 1.683110 0.000000 13 O 2.521835 1.562383 0.000000 14 C 1.508719 2.918766 3.944720 0.000000 15 H 1.839532 3.501272 4.263002 1.137000 0.000000 16 H 2.432295 3.744468 4.627122 1.141546 1.727812 17 C 2.540120 1.639390 3.137435 3.071110 3.948748 18 H 3.395238 2.252382 3.462810 3.869284 4.846922 19 H 3.214278 2.231692 3.598639 3.842548 4.564529 16 17 18 19 16 H 0.000000 17 C 3.847783 0.000000 18 H 4.429644 1.137931 0.000000 19 H 4.753377 1.136541 1.823399 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 -3.076551 -0.996672 0.034562 2 6 0 -1.776836 -1.480612 -0.024765 3 6 0 -0.666103 -0.611266 -0.016498 4 6 0 -0.888873 0.779836 0.056973 5 6 0 -2.224411 1.242176 -0.083667 6 6 0 -3.294062 0.385619 0.108081 7 1 0 -3.929336 -1.676522 0.023996 8 1 0 -1.595966 -2.555025 -0.080739 9 1 0 -2.394895 2.311674 -0.205819 10 1 0 -4.313020 0.768258 0.161836 11 8 0 1.574641 1.143106 -0.243862 12 16 0 2.138520 -0.430318 -0.045780 13 8 0 3.655507 -0.195106 0.244846 14 6 0 0.252949 1.794023 0.081206 15 1 0 0.606182 2.678916 -0.539246 16 1 0 -0.125134 2.365199 0.994408 17 6 0 0.712650 -1.239201 -0.060037 18 1 0 0.739075 -1.975295 0.807346 19 1 0 0.723021 -1.859530 -1.012303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5796419 0.6229399 0.5072470 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 335.4843397221 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= 0.999943 -0.003288 -0.001395 -0.010023 Ang= -1.22 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) = 0.664022401581E-01 A.U. after 20 cycles NFock= 19 Conv=0.63D-08 -V/T= 1.0020 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 -0.001059872 -0.002184454 0.006416343 2 6 0.005548724 -0.002482393 -0.000018634 3 6 0.007901073 0.014706418 0.007493449 4 6 0.007408806 0.005374835 -0.046096587 5 6 0.010784123 0.016898808 0.022907909 6 6 -0.004782787 -0.006861232 -0.017992271 7 1 0.001442568 0.000433757 0.001556323 8 1 -0.001581001 -0.000333641 -0.000662177 9 1 -0.000527642 -0.000036509 0.000219647 10 1 0.000334422 0.000845925 0.000615718 11 8 -0.045214964 0.021243238 0.031855699 12 16 0.136970338 0.118541089 -0.022022950 13 8 -0.090466059 -0.053919581 -0.001694197 14 6 0.019622050 -0.015299725 -0.005216706 15 1 -0.021815031 -0.022522666 -0.010461329 16 1 0.039959585 0.005957851 0.009462882 17 6 -0.064190875 -0.080036189 0.026042570 18 1 -0.001570736 -0.003054969 -0.007948065 19 1 0.001237279 0.002729438 0.005542377 ------------------------------------------------------------------- Cartesian Forces: Max 0.136970338 RMS 0.034192347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103434026 RMS 0.017375531 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-01 DEPred=-9.80D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 8.4853D-01 2.5856D+00 Trust test= 1.32D+00 RLast= 8.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01813 0.01832 0.01869 0.01967 0.02016 Eigenvalues --- 0.02047 0.02119 0.02153 0.02239 0.02335 Eigenvalues --- 0.04068 0.04578 0.04761 0.05941 0.06886 Eigenvalues --- 0.08590 0.10322 0.11788 0.13925 0.14038 Eigenvalues --- 0.15742 0.15867 0.15997 0.16000 0.16988 Eigenvalues --- 0.21605 0.22199 0.22396 0.24132 0.24432 Eigenvalues --- 0.26073 0.33646 0.33663 0.33681 0.33689 Eigenvalues --- 0.37142 0.37230 0.37247 0.37661 0.38435 Eigenvalues --- 0.39564 0.40648 0.41916 0.42553 0.44600 Eigenvalues --- 0.45514 0.49216 0.53193 0.66843 0.84989 Eigenvalues --- 1.11898 RFO step: Lambda=-9.66126181D-02 EMin= 1.81264924D-02 Quartic linear search produced a step of 0.78209. Iteration 1 RMS(Cart)= 0.10752309 RMS(Int)= 0.03922921 Iteration 2 RMS(Cart)= 0.05617872 RMS(Int)= 0.01167170 Iteration 3 RMS(Cart)= 0.00474126 RMS(Int)= 0.01074528 Iteration 4 RMS(Cart)= 0.00005609 RMS(Int)= 0.01074520 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.01074520 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01074520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 0.00164 0.01253 0.00050 0.01344 2.63668 R2 2.64794 0.00288 -0.01005 0.01386 0.00395 2.65189 R3 2.06106 -0.00104 -0.00804 -0.00056 -0.00860 2.05246 R4 2.66549 0.00111 -0.01186 0.00854 -0.00305 2.66244 R5 2.06163 -0.00060 -0.00830 0.00133 -0.00697 2.05466 R6 2.66591 -0.00755 -0.02398 -0.01241 -0.03780 2.62812 R7 2.86414 -0.01891 0.04487 -0.04806 -0.00398 2.86017 R8 2.68394 -0.00999 -0.01437 -0.01884 -0.03359 2.65035 R9 2.88635 -0.01846 0.08596 -0.10624 -0.02093 2.86542 R10 2.61480 0.00633 -0.00682 0.01976 0.01263 2.62744 R11 2.05955 0.00022 -0.00901 0.00452 -0.00449 2.05506 R12 2.05935 -0.00038 -0.00886 0.00227 -0.00659 2.05276 R13 3.18062 0.00360 0.13580 -0.02384 0.11319 3.29381 R14 2.85107 -0.04757 0.04390 -0.10779 -0.06312 2.78795 R15 2.95248 -0.10343 -0.04729 -0.11390 -0.16119 2.79129 R16 3.09800 0.08434 0.20171 0.01218 0.21426 3.31226 R17 2.14862 -0.01215 0.04789 -0.05545 -0.00756 2.14106 R18 2.15721 -0.01215 0.05899 -0.06366 -0.00468 2.15253 R19 2.15038 -0.00503 0.05144 -0.03380 0.01764 2.16802 R20 2.14775 -0.00559 0.04986 -0.03498 0.01488 2.16264 A1 2.08460 -0.00132 -0.00990 0.00583 -0.00483 2.07977 A2 2.11105 -0.00045 0.00263 -0.00823 -0.00522 2.10583 A3 2.08753 0.00177 0.00727 0.00240 0.01005 2.09758 A4 2.12020 -0.00235 0.00353 -0.00867 -0.00578 2.11442 A5 2.09526 -0.00037 -0.00557 -0.00316 -0.00841 2.08685 A6 2.06772 0.00272 0.00204 0.01183 0.01419 2.08191 A7 2.07568 0.00271 0.00572 0.00099 0.00620 2.08188 A8 2.04972 -0.00104 -0.02713 0.00338 -0.02252 2.02720 A9 2.15757 -0.00173 0.02125 -0.00459 0.01542 2.17299 A10 2.05367 0.00385 -0.00008 0.02756 0.02506 2.07873 A11 2.13831 0.01130 0.03432 0.00158 0.03392 2.17223 A12 2.08103 -0.01432 -0.02814 -0.02237 -0.05054 2.03049 A13 2.10794 0.00006 0.01653 -0.00688 0.00635 2.11429 A14 2.06876 0.00082 -0.00020 0.00794 0.00704 2.07580 A15 2.09679 -0.00010 -0.01046 0.00607 -0.00504 2.09175 A16 2.07533 -0.00025 0.00242 0.00527 0.00484 2.08017 A17 2.08761 0.00143 0.00652 0.00413 0.01028 2.09789 A18 2.10865 -0.00047 -0.00367 -0.00230 -0.00640 2.10225 A19 2.30697 -0.00405 0.09375 -0.06538 0.03097 2.33794 A20 1.77873 -0.00251 0.21455 0.05566 0.26875 2.04749 A21 1.74045 -0.00074 -0.10291 0.05113 -0.04886 1.69159 A22 1.94443 0.01493 -0.06584 0.06854 0.00133 1.94576 A23 2.40440 -0.03532 -0.19551 -0.15219 -0.32458 2.07982 A24 1.66828 0.01942 0.22753 0.05091 0.30510 1.97338 A25 1.51681 0.01038 0.16512 0.04584 0.22471 1.74152 A26 2.31635 -0.03837 -0.24658 -0.16715 -0.40637 1.90998 A27 1.72139 0.00630 -0.07111 0.06266 0.07188 1.79327 A28 2.19757 -0.02024 0.01515 -0.04273 -0.02762 2.16995 A29 1.84131 0.00531 -0.01002 0.01791 0.00778 1.84910 A30 1.83226 0.00703 -0.01349 0.01847 0.00414 1.83640 A31 1.86747 0.00994 0.02230 0.03747 0.05938 1.92685 A32 1.84279 0.00339 0.00645 -0.01386 -0.00728 1.83551 A33 1.86020 -0.00441 -0.02852 -0.01756 -0.04623 1.81397 A34 3.51918 -0.00326 0.11164 0.10679 0.21989 3.73907 A35 3.27962 0.02864 0.07126 0.29346 0.36467 3.64429 D1 -0.00309 -0.00101 -0.00328 -0.00158 -0.00394 -0.00703 D2 3.14001 -0.00173 -0.00305 -0.00318 -0.00587 3.13415 D3 3.13770 0.00000 -0.00235 0.00129 -0.00034 3.13736 D4 -0.00238 -0.00072 -0.00212 -0.00032 -0.00227 -0.00465 D5 0.16916 -0.00318 -0.02577 -0.03641 -0.06182 0.10734 D6 -3.13412 0.00163 0.00605 0.01250 0.01878 -3.11535 D7 -2.97164 -0.00417 -0.02668 -0.03923 -0.06539 -3.03704 D8 0.00826 0.00064 0.00514 0.00968 0.01520 0.02346 D9 0.00257 -0.00095 0.00116 -0.00396 -0.00327 -0.00071 D10 3.12329 -0.00416 -0.01516 -0.01540 -0.03065 3.09264 D11 -3.14051 -0.00025 0.00094 -0.00239 -0.00137 3.14130 D12 -0.01980 -0.00345 -0.01539 -0.01383 -0.02875 -0.04854 D13 -0.16187 0.00551 0.02858 0.04150 0.07082 -0.09105 D14 3.13388 0.00054 -0.00722 -0.00758 -0.01779 3.11609 D15 3.00197 0.00891 0.04598 0.05359 0.10113 3.10310 D16 0.01453 0.00395 0.01017 0.00451 0.01252 0.02706 D17 -3.13156 0.00041 0.00533 -0.01052 -0.00471 -3.13627 D18 -0.94768 0.00386 0.04014 0.02872 0.06905 -0.87863 D19 1.01376 0.00398 -0.00209 0.02397 0.02240 1.03616 D20 -0.01191 -0.00291 -0.01183 -0.02246 -0.03384 -0.04575 D21 2.17198 0.00055 0.02298 0.01677 0.03992 2.21190 D22 -2.14977 0.00066 -0.01925 0.01203 -0.00673 -2.15650 D23 0.33469 -0.00977 -0.05526 -0.08357 -0.13896 0.19574 D24 -2.95593 -0.00380 -0.01826 -0.02855 -0.04578 -3.00171 D25 -2.95582 -0.00270 -0.01323 -0.03415 -0.05033 -3.00615 D26 0.03674 0.00328 0.02377 0.02088 0.04284 0.07958 D27 0.18830 0.00097 -0.00927 0.01216 0.00264 0.19094 D28 2.11195 0.00922 0.02340 0.05515 0.09288 2.20483 D29 -2.26207 0.02509 0.16960 0.13975 0.29235 -1.96972 D30 -2.79682 -0.00565 -0.04904 -0.04193 -0.08993 -2.88675 D31 -0.87317 0.00260 -0.01637 0.00106 0.00031 -0.87286 D32 1.03600 0.01847 0.12983 0.08565 0.19978 1.23578 D33 -0.33929 0.00867 0.05327 0.08313 0.13558 -0.20371 D34 2.96601 0.00362 0.01982 0.03299 0.05318 3.01919 D35 2.95372 0.00252 0.01444 0.02709 0.04053 2.99424 D36 -0.02417 -0.00253 -0.01901 -0.02305 -0.04187 -0.06604 D37 -2.56268 0.02855 0.09543 0.24715 0.34263 -2.22005 D38 0.44089 -0.00010 0.02417 -0.04631 -0.02204 0.41885 D39 -0.47515 -0.00223 -0.02944 0.02894 0.00009 -0.47506 D40 -2.93298 0.02654 0.12989 0.15061 0.24451 -2.68847 D41 1.62420 0.01177 0.02591 0.03769 0.09687 1.72107 D42 -0.16297 0.00183 0.01513 0.02580 0.04205 -0.12093 D43 -2.33590 0.00057 -0.00589 -0.00493 -0.01050 -2.34640 D44 1.97035 -0.00029 0.01381 0.00493 0.01988 1.99023 Item Value Threshold Converged? Maximum Force 0.103434 0.000450 NO RMS Force 0.017376 0.000300 NO Maximum Displacement 0.714508 0.001800 NO RMS Displacement 0.152812 0.001200 NO Predicted change in Energy=-7.347872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.015635 -1.245745 -0.017788 2 6 0 -3.623815 -1.151354 -0.044336 3 6 0 -2.978845 0.100774 -0.079003 4 6 0 -3.745695 1.260957 -0.087668 5 6 0 -5.141605 1.155365 -0.173141 6 6 0 -5.780901 -0.069449 -0.017298 7 1 0 -5.504604 -2.215304 0.004909 8 1 0 -3.024326 -2.058407 -0.037841 9 1 0 -5.730075 2.059226 -0.312358 10 1 0 -6.864923 -0.122830 0.027789 11 8 0 -1.722613 2.658984 -0.346593 12 16 0 -0.450468 1.501563 -0.063573 13 8 0 0.739014 1.969330 0.676770 14 6 0 -3.175787 2.666088 -0.092034 15 1 0 -3.508125 3.394213 -0.893951 16 1 0 -3.389221 3.237245 0.870104 17 6 0 -1.466092 0.073238 -0.038941 18 1 0 -1.186462 -0.601084 0.846109 19 1 0 -1.152250 -0.533190 -0.957332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395270 0.000000 3 C 2.442412 1.408905 0.000000 4 C 2.810905 2.415777 1.390740 0.000000 5 C 2.409426 2.764278 2.408019 1.402505 0.000000 6 C 1.403319 2.413353 2.807900 2.432488 1.390380 7 H 1.086116 2.161430 3.427931 3.897014 3.394831 8 H 2.150845 1.087278 2.160052 3.397209 3.850910 9 H 3.394117 3.849155 3.385152 2.150694 1.087493 10 H 2.163997 3.401154 3.893970 3.414349 2.154989 11 O 5.118498 4.269029 2.862545 2.472727 3.739045 12 S 5.328278 4.136238 2.890526 3.304086 4.705170 13 O 6.628357 5.412295 4.229087 4.604212 5.997214 14 C 4.323539 3.843940 2.572896 1.516314 2.480585 15 H 4.956759 4.625733 3.433805 2.292883 2.863610 16 H 4.850853 4.488991 3.302524 2.224886 2.914350 17 C 3.786743 2.481012 1.513534 2.570922 3.833850 18 H 3.977999 2.652617 2.135667 3.299819 4.446025 19 H 4.039334 2.706348 2.123634 3.271273 4.402400 6 7 8 9 10 6 C 0.000000 7 H 2.163683 0.000000 8 H 3.399277 2.485603 0.000000 9 H 2.149628 4.292213 4.934707 0.000000 10 H 1.086271 2.495885 4.301273 2.482931 0.000000 11 O 4.901274 6.179457 4.903423 4.052237 5.858498 12 S 5.557314 6.274079 4.393039 5.314802 6.617569 13 O 6.866415 7.546212 5.558423 6.544888 7.913164 14 C 3.778276 5.409322 4.727233 2.634617 4.626245 15 H 4.234500 6.021673 5.540582 2.656596 4.948463 16 H 4.176344 5.912165 5.385299 2.874986 4.907148 17 C 4.317222 4.642082 2.640455 4.711736 5.402802 18 H 4.704995 4.686114 2.506572 5.391077 5.757021 19 H 4.745854 4.764283 2.583877 5.300291 5.811496 11 12 13 14 15 11 O 0.000000 12 S 1.743008 0.000000 13 O 2.753635 1.477085 0.000000 14 C 1.475319 2.963831 4.049963 0.000000 15 H 2.007041 3.690653 4.747173 1.132998 0.000000 16 H 2.142970 3.538448 4.322882 1.139071 1.775013 17 C 2.616589 1.752772 2.994979 3.106244 3.991218 18 H 3.512555 2.406311 3.216079 3.938520 4.937644 19 H 3.299741 2.330563 3.536916 3.883146 4.580246 16 17 18 19 16 H 0.000000 17 C 3.812576 0.000000 18 H 4.425550 1.147265 0.000000 19 H 4.749709 1.144418 1.805043 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 -3.049342 -1.050019 0.061553 2 6 0 -1.735926 -1.507295 -0.050768 3 6 0 -0.650639 -0.609066 -0.069439 4 6 0 -0.896175 0.756560 0.025075 5 6 0 -2.222408 1.212770 0.025478 6 6 0 -3.286678 0.329148 0.165832 7 1 0 -3.880293 -1.749359 0.071201 8 1 0 -1.544017 -2.574930 -0.124936 9 1 0 -2.410961 2.282166 -0.033517 10 1 0 -4.300665 0.702115 0.278574 11 8 0 1.502120 1.263566 -0.299741 12 16 0 2.223792 -0.316259 -0.153389 13 8 0 3.530844 -0.403725 0.529068 14 6 0 0.181955 1.822532 0.048522 15 1 0 0.131554 2.675275 -0.695772 16 1 0 0.251658 2.364886 1.047760 17 6 0 0.728321 -1.230137 -0.128816 18 1 0 0.755059 -2.018500 0.704242 19 1 0 0.738629 -1.847186 -1.092578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4438131 0.6276752 0.5102533 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 335.2140293599 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= 0.999933 -0.010061 -0.000642 -0.005743 Ang= -1.33 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) = -0.226183067026E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 0.9993 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 0.003497557 0.003675733 0.003660665 2 6 -0.003773512 -0.003820862 -0.001812937 3 6 0.022048670 0.002952568 0.009181828 4 6 0.002192132 0.024972015 -0.012779658 5 6 -0.005960990 0.003763673 0.010025548 6 6 -0.000015464 -0.004138187 -0.010464362 7 1 0.000089528 -0.000797183 0.001145764 8 1 -0.000261522 -0.001282746 -0.000353275 9 1 -0.002024763 0.001261538 0.001606417 10 1 -0.000900892 -0.000097955 -0.000195490 11 8 -0.015571407 0.004227926 0.013083418 12 16 0.023603824 0.055381450 -0.036086549 13 8 -0.048017024 -0.022530327 0.002591686 14 6 0.033589040 -0.002183257 0.004727875 15 1 0.000858073 -0.016829948 0.004073328 16 1 0.008400315 -0.013929509 -0.010233587 17 6 -0.015563155 -0.047808956 0.024362035 18 1 -0.002319575 0.007799112 -0.011869968 19 1 0.000129166 0.009384915 0.009337262 ------------------------------------------------------------------- Cartesian Forces: Max 0.055381450 RMS 0.016350834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044503602 RMS 0.010711709 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.90D-02 DEPred=-7.35D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2830D+00 Trust test= 1.21D+00 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01822 0.01844 0.01942 0.01987 Eigenvalues --- 0.02019 0.02102 0.02128 0.02232 0.02325 Eigenvalues --- 0.03274 0.04024 0.05351 0.06371 0.07453 Eigenvalues --- 0.08625 0.10431 0.12586 0.13759 0.14058 Eigenvalues --- 0.15941 0.15982 0.15999 0.16000 0.18362 Eigenvalues --- 0.21877 0.22451 0.23594 0.24358 0.24812 Eigenvalues --- 0.26791 0.33647 0.33666 0.33683 0.33691 Eigenvalues --- 0.37223 0.37240 0.37249 0.38468 0.38622 Eigenvalues --- 0.39905 0.40705 0.41931 0.42623 0.44771 Eigenvalues --- 0.45569 0.49237 0.53643 0.67406 0.80414 Eigenvalues --- 1.07230 RFO step: Lambda=-3.83153457D-02 EMin= 1.80731779D-02 Quartic linear search produced a step of 0.37671. Iteration 1 RMS(Cart)= 0.07115146 RMS(Int)= 0.03327808 Iteration 2 RMS(Cart)= 0.04277145 RMS(Int)= 0.00565994 Iteration 3 RMS(Cart)= 0.00651850 RMS(Int)= 0.00273128 Iteration 4 RMS(Cart)= 0.00010011 RMS(Int)= 0.00272995 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00272995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63668 -0.00239 0.00506 -0.00644 -0.00115 2.63553 R2 2.65189 0.00034 0.00149 -0.00623 -0.00474 2.64715 R3 2.05246 0.00070 -0.00324 0.00195 -0.00129 2.05118 R4 2.66244 0.00318 -0.00115 0.00575 0.00483 2.66727 R5 2.05466 0.00092 -0.00263 0.00212 -0.00051 2.05415 R6 2.62812 0.00696 -0.01424 0.02965 0.01551 2.64363 R7 2.86017 -0.01809 -0.00150 -0.01978 -0.02119 2.83897 R8 2.65035 0.00715 -0.01265 0.02918 0.01630 2.66665 R9 2.86542 -0.01655 -0.00788 -0.00636 -0.01422 2.85120 R10 2.62744 0.00235 0.00476 -0.00151 0.00302 2.63046 R11 2.05506 0.00194 -0.00169 0.00432 0.00263 2.05769 R12 2.05276 0.00090 -0.00248 0.00163 -0.00085 2.05190 R13 3.29381 -0.02607 0.04264 -0.02408 0.01846 3.31226 R14 2.78795 -0.03863 -0.02378 -0.04761 -0.07147 2.71648 R15 2.79129 -0.04450 -0.06072 -0.02846 -0.08918 2.70210 R16 3.31226 0.01901 0.08071 0.01269 0.09339 3.40565 R17 2.14106 -0.01395 -0.00285 -0.01853 -0.02138 2.11968 R18 2.15253 -0.01720 -0.00176 -0.02736 -0.02912 2.12341 R19 2.16802 -0.01431 0.00664 -0.02771 -0.02106 2.14695 R20 2.16264 -0.01243 0.00561 -0.02152 -0.01591 2.14672 A1 2.07977 0.00320 -0.00182 0.01004 0.00779 2.08756 A2 2.10583 -0.00204 -0.00197 -0.00537 -0.00712 2.09871 A3 2.09758 -0.00116 0.00378 -0.00466 -0.00066 2.09692 A4 2.11442 -0.00107 -0.00218 0.00017 -0.00221 2.11220 A5 2.08685 -0.00040 -0.00317 -0.00293 -0.00600 2.08085 A6 2.08191 0.00148 0.00535 0.00276 0.00821 2.09013 A7 2.08188 0.00019 0.00234 -0.00144 0.00038 2.08226 A8 2.02720 0.00355 -0.00848 0.00177 -0.00662 2.02058 A9 2.17299 -0.00375 0.00581 0.00069 0.00673 2.17972 A10 2.07873 -0.00068 0.00944 -0.00757 0.00020 2.07894 A11 2.17223 0.00050 0.01278 0.00155 0.01398 2.18621 A12 2.03049 0.00032 -0.01904 0.00688 -0.01254 2.01795 A13 2.11429 -0.00222 0.00239 -0.00110 -0.00059 2.11370 A14 2.07580 0.00224 0.00265 0.00796 0.01036 2.08616 A15 2.09175 0.00010 -0.00190 -0.00630 -0.00845 2.08330 A16 2.08017 0.00137 0.00182 0.00580 0.00595 2.08612 A17 2.09789 -0.00058 0.00387 -0.00326 0.00034 2.09822 A18 2.10225 -0.00062 -0.00241 -0.00114 -0.00383 2.09842 A19 2.33794 -0.01831 0.01167 -0.06399 -0.05418 2.28376 A20 2.04749 -0.00920 0.10124 0.01720 0.11857 2.16606 A21 1.69159 0.02077 -0.01841 0.07859 0.05994 1.75153 A22 1.94576 0.01997 0.00050 0.04829 0.04975 1.99552 A23 2.07982 -0.00950 -0.12227 -0.01072 -0.12776 1.95205 A24 1.97338 -0.00823 0.11493 -0.05226 0.06923 2.04262 A25 1.74152 -0.00536 0.08465 -0.00913 0.08186 1.82338 A26 1.90998 -0.00733 -0.15308 0.01249 -0.13685 1.77314 A27 1.79327 0.00959 0.02708 0.01603 0.06187 1.85513 A28 2.16995 -0.01827 -0.01041 -0.04867 -0.05916 2.11079 A29 1.84910 0.00746 0.00293 0.03081 0.03460 1.88370 A30 1.83640 0.00777 0.00156 0.02221 0.02216 1.85856 A31 1.92685 0.00591 0.02237 0.01118 0.03374 1.96059 A32 1.83551 0.00057 -0.00274 -0.01341 -0.01605 1.81946 A33 1.81397 -0.00126 -0.01742 0.00519 -0.01250 1.80147 A34 3.73907 0.01157 0.08283 0.09580 0.17851 3.91758 A35 3.64429 0.03961 0.13737 0.34363 0.48144 4.12573 D1 -0.00703 0.00020 -0.00149 0.00636 0.00511 -0.00192 D2 3.13415 -0.00014 -0.00221 0.00831 0.00624 3.14039 D3 3.13736 0.00038 -0.00013 0.00279 0.00279 3.14014 D4 -0.00465 0.00005 -0.00085 0.00475 0.00392 -0.00073 D5 0.10734 -0.00180 -0.02329 -0.02000 -0.04334 0.06400 D6 -3.11535 0.00060 0.00707 -0.00037 0.00668 -3.10867 D7 -3.03704 -0.00199 -0.02463 -0.01646 -0.04103 -3.07807 D8 0.02346 0.00042 0.00573 0.00318 0.00899 0.03245 D9 -0.00071 -0.00059 -0.00123 -0.00491 -0.00638 -0.00709 D10 3.09264 -0.00085 -0.01155 0.01722 0.00588 3.09851 D11 3.14130 -0.00026 -0.00052 -0.00686 -0.00751 3.13378 D12 -0.04854 -0.00052 -0.01083 0.01527 0.00474 -0.04380 D13 -0.09105 0.00285 0.02668 0.01875 0.04588 -0.04517 D14 3.11609 0.00024 -0.00670 0.00238 -0.00480 3.11129 D15 3.10310 0.00291 0.03810 -0.00538 0.03284 3.13594 D16 0.02706 0.00030 0.00472 -0.02175 -0.01784 0.00922 D17 -3.13627 -0.00128 -0.00177 -0.02462 -0.02575 3.12116 D18 -0.87863 -0.00090 0.02601 -0.01837 0.00765 -0.87097 D19 1.03616 0.00373 0.00844 0.00836 0.01735 1.05351 D20 -0.04575 -0.00141 -0.01275 -0.00126 -0.01295 -0.05870 D21 2.21190 -0.00104 0.01504 0.00499 0.02045 2.23235 D22 -2.15650 0.00359 -0.00253 0.03172 0.03016 -2.12635 D23 0.19574 -0.00513 -0.05235 -0.03456 -0.08673 0.10900 D24 -3.00171 -0.00239 -0.01725 -0.02303 -0.03960 -3.04131 D25 -3.00615 -0.00272 -0.01896 -0.01965 -0.03990 -3.04605 D26 0.07958 0.00002 0.01614 -0.00812 0.00724 0.08682 D27 0.19094 0.00352 0.00099 0.01635 0.01726 0.20820 D28 2.20483 0.00574 0.03499 0.03543 0.07116 2.27599 D29 -1.96972 0.00398 0.11013 0.00197 0.10832 -1.86140 D30 -2.88675 0.00101 -0.03388 0.00088 -0.03224 -2.91899 D31 -0.87286 0.00323 0.00012 0.01996 0.02166 -0.85120 D32 1.23578 0.00147 0.07526 -0.01350 0.05882 1.29460 D33 -0.20371 0.00452 0.05107 0.03465 0.08522 -0.11849 D34 3.01919 0.00211 0.02003 0.01506 0.03500 3.05418 D35 2.99424 0.00170 0.01527 0.02256 0.03757 3.03181 D36 -0.06604 -0.00072 -0.01577 0.00297 -0.01266 -0.07870 D37 -2.22005 0.03221 0.12907 0.27388 0.40250 -1.81754 D38 0.41885 -0.00740 -0.00830 -0.06975 -0.07894 0.33991 D39 -0.47506 0.00537 0.00004 0.05772 0.05779 -0.41726 D40 -2.68847 0.00981 0.09211 0.05150 0.13178 -2.55668 D41 1.72107 0.00367 0.03649 0.03411 0.07846 1.79953 D42 -0.12093 0.00165 0.01584 0.02567 0.04243 -0.07849 D43 -2.34640 0.00133 -0.00396 0.01294 0.01008 -2.33632 D44 1.99023 -0.00009 0.00749 0.00885 0.01829 2.00852 Item Value Threshold Converged? Maximum Force 0.044504 0.000450 NO RMS Force 0.010712 0.000300 NO Maximum Displacement 0.607262 0.001800 NO RMS Displacement 0.110315 0.001200 NO Predicted change in Energy=-3.928788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.985414 -1.232382 -0.002507 2 6 0 -3.594201 -1.141114 -0.038288 3 6 0 -2.948602 0.112997 -0.089545 4 6 0 -3.720033 1.279782 -0.113170 5 6 0 -5.126796 1.172332 -0.140780 6 6 0 -5.756276 -0.062818 -0.015229 7 1 0 -5.468857 -2.203470 0.035431 8 1 0 -3.002088 -2.052632 -0.027020 9 1 0 -5.731514 2.070749 -0.254060 10 1 0 -6.838951 -0.121215 0.043183 11 8 0 -1.761506 2.768786 -0.391276 12 16 0 -0.481156 1.594883 -0.157019 13 8 0 0.470049 1.647981 0.909274 14 6 0 -3.172649 2.685673 -0.130188 15 1 0 -3.643937 3.307324 -0.936174 16 1 0 -3.262033 3.280057 0.819196 17 6 0 -1.446922 0.076031 -0.065986 18 1 0 -1.126956 -0.587856 0.798675 19 1 0 -1.124587 -0.515489 -0.980697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394662 0.000000 3 C 2.442585 1.411460 0.000000 4 C 2.815031 2.425320 1.398946 0.000000 5 C 2.412832 2.776938 2.422673 1.411131 0.000000 6 C 1.400810 2.416159 2.814155 2.440995 1.391979 7 H 1.085435 2.156008 3.425394 3.900450 3.397661 8 H 2.146391 1.087010 2.167192 3.409963 3.863641 9 H 3.395677 3.864031 3.406532 2.165996 1.088885 10 H 2.161569 3.402240 3.899652 3.422702 2.153737 11 O 5.153064 4.332516 2.924630 2.475945 3.733174 12 S 5.320304 4.146182 2.879033 3.254463 4.664845 13 O 6.236177 5.019467 3.878272 4.328712 5.714326 14 C 4.318978 3.851033 2.582734 1.508790 2.471639 15 H 4.824958 4.538422 3.376981 2.189533 2.718402 16 H 4.899729 4.515791 3.309732 2.253924 2.973449 17 C 3.773182 2.468404 1.502320 2.572600 3.840435 18 H 3.993120 2.663438 2.144417 3.323189 4.469850 19 H 4.046823 2.716346 2.125130 3.272910 4.424012 6 7 8 9 10 6 C 0.000000 7 H 2.160455 0.000000 8 H 3.397801 2.472166 0.000000 9 H 2.147036 4.292056 4.950110 0.000000 10 H 1.085821 2.492590 4.296140 2.473758 0.000000 11 O 4.910966 6.216902 4.991774 4.033243 5.858439 12 S 5.531272 6.272295 4.435805 5.272772 6.588371 13 O 6.522934 7.132172 5.160128 6.323881 7.569785 14 C 3.773930 5.404047 4.742497 2.634628 4.620654 15 H 4.082643 5.885847 5.474273 2.520391 4.787706 16 H 4.253508 5.962670 5.405667 2.951719 4.996518 17 C 4.311890 4.624108 2.636526 4.729905 5.396740 18 H 4.729558 4.695195 2.518623 5.420184 5.780607 19 H 4.752851 4.770166 2.607167 5.332955 5.818741 11 12 13 14 15 11 O 0.000000 12 S 1.752775 0.000000 13 O 2.815577 1.429892 0.000000 14 C 1.437498 2.904252 3.927663 0.000000 15 H 2.032360 3.680044 4.804579 1.121685 0.000000 16 H 1.994548 3.395009 4.074337 1.123660 1.796641 17 C 2.730514 1.802193 2.664007 3.129295 4.003168 18 H 3.617414 2.468756 2.749841 3.970346 4.951498 19 H 3.396991 2.355019 3.285643 3.894273 4.578538 16 17 18 19 16 H 0.000000 17 C 3.787342 0.000000 18 H 4.418114 1.136118 0.000000 19 H 4.713222 1.135998 1.780844 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 -3.001366 -1.059167 0.049635 2 6 0 -1.690952 -1.517511 -0.083861 3 6 0 -0.603346 -0.617958 -0.095474 4 6 0 -0.848596 0.754431 0.020514 5 6 0 -2.182301 1.210014 0.090986 6 6 0 -3.244544 0.314517 0.176620 7 1 0 -3.828505 -1.762000 0.055651 8 1 0 -1.509323 -2.584843 -0.180833 9 1 0 -2.384890 2.279877 0.086512 10 1 0 -4.258067 0.679899 0.311799 11 8 0 1.526776 1.375714 -0.298734 12 16 0 2.244525 -0.222424 -0.243850 13 8 0 3.181708 -0.646770 0.749231 14 6 0 0.210601 1.828169 0.060945 15 1 0 -0.008008 2.657507 -0.661955 16 1 0 0.403638 2.318007 1.053622 17 6 0 0.759909 -1.242526 -0.187198 18 1 0 0.825418 -2.056726 0.602455 19 1 0 0.783041 -1.824296 -1.162647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2861549 0.6602136 0.5304184 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 336.8897240630 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= 0.999876 -0.015129 0.003943 0.002067 Ang= -1.81 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) = -0.573573372390E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9983 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 0.003953966 0.001818242 0.001832555 2 6 -0.004366450 -0.000351124 -0.001950291 3 6 0.011192306 0.004378157 0.007071627 4 6 -0.002798057 0.010103231 -0.000888476 5 6 0.000970742 0.000050497 0.003801279 6 6 0.000918547 0.000200046 -0.004981486 7 1 -0.000558857 -0.001378453 0.000864484 8 1 0.000629419 -0.000751022 0.000056777 9 1 -0.000252957 0.000860578 0.002125440 10 1 -0.001312112 -0.000234552 -0.000729223 11 8 0.012799632 -0.012937913 -0.000201467 12 16 -0.031769030 0.021269853 -0.032606977 13 8 0.000223340 0.001085573 0.020275130 14 6 0.020605009 -0.001647580 0.005744527 15 1 0.005727895 -0.005076494 0.001692451 16 1 -0.007482893 -0.011020763 -0.002190952 17 6 -0.006777132 -0.022092911 -0.000180223 18 1 -0.000949102 0.010693803 -0.007090324 19 1 -0.000754265 0.005030831 0.007355149 ------------------------------------------------------------------- Cartesian Forces: Max 0.032606977 RMS 0.009509995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034290932 RMS 0.006181141 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.47D-02 DEPred=-3.93D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-01 DXNew= 2.4000D+00 2.3627D+00 Trust test= 8.84D-01 RLast= 7.88D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01809 0.01818 0.01840 0.01936 0.01967 Eigenvalues --- 0.02012 0.02096 0.02121 0.02227 0.02311 Eigenvalues --- 0.04061 0.05016 0.06213 0.06576 0.07514 Eigenvalues --- 0.08583 0.11382 0.12852 0.13477 0.14020 Eigenvalues --- 0.15990 0.15999 0.16001 0.16003 0.17867 Eigenvalues --- 0.21960 0.22527 0.23555 0.24310 0.24586 Eigenvalues --- 0.25348 0.33646 0.33664 0.33683 0.33689 Eigenvalues --- 0.36662 0.37226 0.37247 0.37440 0.38725 Eigenvalues --- 0.39916 0.40822 0.41787 0.42692 0.43287 Eigenvalues --- 0.45359 0.48932 0.49277 0.67153 0.80923 Eigenvalues --- 1.05184 RFO step: Lambda=-1.32439029D-02 EMin= 1.80923543D-02 Quartic linear search produced a step of 0.13520. Iteration 1 RMS(Cart)= 0.05037325 RMS(Int)= 0.00281168 Iteration 2 RMS(Cart)= 0.00316107 RMS(Int)= 0.00031009 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00030984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63553 -0.00277 -0.00016 -0.00715 -0.00716 2.62837 R2 2.64715 0.00068 -0.00064 0.00046 -0.00018 2.64697 R3 2.05118 0.00151 -0.00017 0.00513 0.00496 2.05613 R4 2.66727 0.00068 0.00065 0.00162 0.00242 2.66969 R5 2.05415 0.00097 -0.00007 0.00326 0.00320 2.05735 R6 2.64363 -0.00193 0.00210 0.00136 0.00336 2.64699 R7 2.83897 -0.01199 -0.00287 -0.02324 -0.02604 2.81293 R8 2.66665 -0.00109 0.00220 0.00100 0.00306 2.66971 R9 2.85120 -0.00962 -0.00192 -0.01797 -0.02007 2.83113 R10 2.63046 -0.00007 0.00041 -0.00201 -0.00175 2.62871 R11 2.05769 0.00063 0.00036 0.00177 0.00212 2.05981 R12 2.05190 0.00128 -0.00012 0.00418 0.00407 2.05597 R13 3.31226 -0.03429 0.00250 -0.05494 -0.05240 3.25986 R14 2.71648 -0.01297 -0.00966 -0.01931 -0.02903 2.68745 R15 2.70210 0.01531 -0.01206 0.03788 0.02582 2.72792 R16 3.40565 0.00120 0.01263 -0.02495 -0.01216 3.39349 R17 2.11968 -0.00644 -0.00289 -0.01351 -0.01640 2.10327 R18 2.12341 -0.00709 -0.00394 -0.01640 -0.02034 2.10307 R19 2.14695 -0.01191 -0.00285 -0.03227 -0.03511 2.11184 R20 2.14672 -0.00876 -0.00215 -0.02295 -0.02510 2.12162 A1 2.08756 0.00038 0.00105 0.00202 0.00280 2.09035 A2 2.09871 -0.00030 -0.00096 -0.00097 -0.00180 2.09691 A3 2.09692 -0.00008 -0.00009 -0.00105 -0.00101 2.09591 A4 2.11220 -0.00052 -0.00030 0.00079 0.00037 2.11257 A5 2.08085 0.00038 -0.00081 0.00147 0.00072 2.08158 A6 2.09013 0.00014 0.00111 -0.00227 -0.00110 2.08902 A7 2.08226 0.00040 0.00005 -0.00077 -0.00093 2.08133 A8 2.02058 0.00323 -0.00090 0.00739 0.00668 2.02726 A9 2.17972 -0.00360 0.00091 -0.00602 -0.00527 2.17446 A10 2.07894 0.00054 0.00003 0.00090 0.00031 2.07924 A11 2.18621 -0.00116 0.00189 -0.00197 -0.00059 2.18562 A12 2.01795 0.00062 -0.00170 0.00150 0.00005 2.01800 A13 2.11370 -0.00062 -0.00008 0.00181 0.00083 2.11452 A14 2.08616 0.00013 0.00140 -0.00247 -0.00088 2.08528 A15 2.08330 0.00050 -0.00114 0.00084 -0.00012 2.08318 A16 2.08612 0.00001 0.00080 0.00184 0.00167 2.08779 A17 2.09822 -0.00009 0.00005 -0.00132 -0.00139 2.09683 A18 2.09842 0.00012 -0.00052 0.00063 0.00000 2.09842 A19 2.28376 -0.01234 -0.00732 -0.04882 -0.05622 2.22754 A20 2.16606 -0.01746 0.01603 -0.08971 -0.07374 2.09231 A21 1.75153 0.01390 0.00810 0.04594 0.05416 1.80569 A22 1.99552 0.01123 0.00673 0.02556 0.03232 2.02784 A23 1.95205 -0.00093 -0.01727 0.01076 -0.00642 1.94564 A24 2.04262 -0.01323 0.00936 -0.08684 -0.07761 1.96501 A25 1.82338 -0.00708 0.01107 -0.04231 -0.03067 1.79271 A26 1.77314 0.00568 -0.01850 0.06988 0.05264 1.82578 A27 1.85513 0.00500 0.00836 0.03025 0.03855 1.89368 A28 2.11079 -0.00803 -0.00800 -0.02103 -0.02905 2.08173 A29 1.88370 0.00491 0.00468 0.01897 0.02291 1.90661 A30 1.85856 0.00439 0.00300 0.02389 0.02675 1.88532 A31 1.96059 -0.00132 0.00456 -0.03419 -0.02975 1.93084 A32 1.81946 0.00123 -0.00217 0.01139 0.00949 1.82895 A33 1.80147 0.00017 -0.00169 0.00929 0.00712 1.80859 A34 3.91758 -0.00355 0.02413 -0.04378 -0.01959 3.89800 A35 4.12573 0.01322 0.06509 0.08327 0.14835 4.27408 D1 -0.00192 0.00028 0.00069 0.00623 0.00686 0.00493 D2 3.14039 0.00049 0.00084 0.00999 0.01077 -3.13203 D3 3.14014 0.00005 0.00038 0.00163 0.00196 -3.14108 D4 -0.00073 0.00027 0.00053 0.00539 0.00587 0.00514 D5 0.06400 -0.00142 -0.00586 -0.04427 -0.05016 0.01384 D6 -3.10867 -0.00015 0.00090 -0.00190 -0.00102 -3.10969 D7 -3.07807 -0.00120 -0.00555 -0.03968 -0.04527 -3.12334 D8 0.03245 0.00008 0.00122 0.00270 0.00387 0.03632 D9 -0.00709 0.00020 -0.00086 0.00511 0.00420 -0.00288 D10 3.09851 0.00108 0.00079 0.02239 0.02311 3.12162 D11 3.13378 -0.00002 -0.00102 0.00134 0.00028 3.13406 D12 -0.04380 0.00087 0.00064 0.01861 0.01919 -0.02462 D13 -0.04517 0.00043 0.00620 0.02132 0.02763 -0.01754 D14 3.11129 -0.00031 -0.00065 -0.01517 -0.01578 3.09551 D15 3.13594 -0.00070 0.00444 0.00205 0.00674 -3.14050 D16 0.00922 -0.00144 -0.00241 -0.03444 -0.03667 -0.02745 D17 3.12116 0.00032 -0.00348 0.00251 -0.00083 3.12033 D18 -0.87097 -0.00404 0.00103 -0.04864 -0.04793 -0.91891 D19 1.05351 0.00028 0.00235 -0.01897 -0.01624 1.03727 D20 -0.05870 0.00136 -0.00175 0.02102 0.01933 -0.03937 D21 2.23235 -0.00300 0.00277 -0.03014 -0.02777 2.20458 D22 -2.12635 0.00132 0.00408 -0.00046 0.00392 -2.12243 D23 0.10900 -0.00165 -0.01173 -0.06045 -0.07221 0.03680 D24 -3.04131 -0.00121 -0.00535 -0.03634 -0.04168 -3.08300 D25 -3.04605 -0.00100 -0.00539 -0.02744 -0.03289 -3.07893 D26 0.08682 -0.00056 0.00098 -0.00332 -0.00236 0.08446 D27 0.20820 0.00268 0.00233 0.04110 0.04343 0.25163 D28 2.27599 0.00066 0.00962 0.01179 0.02112 2.29711 D29 -1.86140 -0.00392 0.01465 -0.00723 0.00822 -1.85318 D30 -2.91899 0.00197 -0.00436 0.00575 0.00138 -2.91761 D31 -0.85120 -0.00005 0.00293 -0.02356 -0.02094 -0.87214 D32 1.29460 -0.00463 0.00795 -0.04258 -0.03384 1.26076 D33 -0.11849 0.00217 0.01152 0.07203 0.08355 -0.03495 D34 3.05418 0.00090 0.00473 0.02969 0.03438 3.08856 D35 3.03181 0.00173 0.00508 0.04797 0.05306 3.08487 D36 -0.07870 0.00046 -0.00171 0.00563 0.00390 -0.07480 D37 -1.81754 0.01103 0.05442 0.09016 0.14459 -1.67295 D38 0.33991 -0.00219 -0.01067 0.00690 -0.00375 0.33616 D39 -0.41726 0.00119 0.00781 -0.01916 -0.01148 -0.42875 D40 -2.55668 0.00063 0.01782 -0.01812 -0.00053 -2.55721 D41 1.79953 -0.00454 0.01061 -0.06203 -0.05037 1.74915 D42 -0.07849 -0.00140 0.00574 -0.01266 -0.00678 -0.08527 D43 -2.33632 0.00067 0.00136 0.01746 0.01824 -2.31808 D44 2.00852 0.00038 0.00247 0.01523 0.01781 2.02634 Item Value Threshold Converged? Maximum Force 0.034291 0.000450 NO RMS Force 0.006181 0.000300 NO Maximum Displacement 0.357599 0.001800 NO RMS Displacement 0.051947 0.001200 NO Predicted change in Energy=-8.220420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976401 -1.221979 0.006627 2 6 0 -3.588263 -1.141583 -0.027164 3 6 0 -2.932303 0.107902 -0.093042 4 6 0 -3.696630 1.281191 -0.128124 5 6 0 -5.106025 1.184421 -0.118331 6 6 0 -5.742033 -0.049628 -0.030864 7 1 0 -5.466445 -2.192084 0.057838 8 1 0 -3.001398 -2.058338 -0.006680 9 1 0 -5.706452 2.090386 -0.200975 10 1 0 -6.827207 -0.103839 0.025206 11 8 0 -1.756591 2.794319 -0.434927 12 16 0 -0.525290 1.606831 -0.212314 13 8 0 0.280816 1.622425 0.985101 14 6 0 -3.142876 2.673199 -0.141643 15 1 0 -3.616354 3.292413 -0.936105 16 1 0 -3.269853 3.193225 0.834057 17 6 0 -1.444295 0.068336 -0.097374 18 1 0 -1.089491 -0.538244 0.771570 19 1 0 -1.115336 -0.529336 -0.989034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390875 0.000000 3 C 2.440667 1.412741 0.000000 4 C 2.814575 2.427297 1.400726 0.000000 5 C 2.413126 2.778886 2.425819 1.412747 0.000000 6 C 1.400716 2.414768 2.814829 2.442174 1.391054 7 H 1.088058 2.153682 3.425577 3.902623 3.400254 8 H 2.144834 1.088700 2.169062 3.413290 3.867481 9 H 3.398211 3.868147 3.411421 2.167830 1.090007 10 H 2.162421 3.401531 3.902447 3.426709 2.154689 11 O 5.166507 4.360346 2.952290 2.479402 3.729707 12 S 5.278493 4.119450 2.838085 3.189126 4.601130 13 O 6.056928 4.861501 3.712183 4.144368 5.516109 14 C 4.307692 3.842401 2.574384 1.498170 2.463932 15 H 4.808140 4.526288 3.364489 2.168937 2.707675 16 H 4.805307 4.430987 3.239239 2.182614 2.883377 17 C 3.761848 2.462810 1.488540 2.558315 3.828100 18 H 4.020037 2.691812 2.135653 3.304083 4.460050 19 H 4.047088 2.723125 2.123733 3.268371 4.429524 6 7 8 9 10 6 C 0.000000 7 H 2.161929 0.000000 8 H 3.398026 2.469516 0.000000 9 H 2.147059 4.296992 4.956509 0.000000 10 H 1.087973 2.492690 4.296266 2.474242 0.000000 11 O 4.912744 6.234585 5.028043 4.018912 5.858514 12 S 5.476421 6.238570 4.427963 5.203690 6.534291 13 O 6.332665 6.959979 5.030365 6.121530 7.377355 14 C 3.765857 5.395345 4.735575 2.629660 4.616717 15 H 4.062906 5.872858 5.465577 2.520673 4.771606 16 H 4.168436 5.867630 5.325206 2.867849 4.917280 17 C 4.299871 4.616414 2.637335 4.718622 5.387059 18 H 4.746450 4.733109 2.563541 5.401098 5.802340 19 H 4.749161 4.774183 2.619178 5.344373 5.816803 11 12 13 14 15 11 O 0.000000 12 S 1.725046 0.000000 13 O 2.746059 1.443555 0.000000 14 C 1.422137 2.827347 3.754376 0.000000 15 H 1.989472 3.594403 4.654871 1.113004 0.000000 16 H 2.014797 3.338287 3.885547 1.112897 1.806481 17 C 2.764498 1.795758 2.561826 3.110056 3.976931 18 H 3.606471 2.426458 2.567456 3.919657 4.896440 19 H 3.430003 2.348331 3.236746 3.883970 4.567676 16 17 18 19 16 H 0.000000 17 C 3.736998 0.000000 18 H 4.322238 1.117537 0.000000 19 H 4.671516 1.122713 1.760816 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 -2.990531 -1.020760 0.047457 2 6 0 -1.693423 -1.506031 -0.081222 3 6 0 -0.585950 -0.629089 -0.098976 4 6 0 -0.803275 0.750247 0.011637 5 6 0 -2.127316 1.231624 0.116750 6 6 0 -3.209515 0.358491 0.155697 7 1 0 -3.832831 -1.709415 0.059899 8 1 0 -1.533290 -2.578904 -0.173784 9 1 0 -2.306427 2.306370 0.147664 10 1 0 -4.218939 0.742749 0.286441 11 8 0 1.574198 1.371234 -0.319162 12 16 0 2.218006 -0.228652 -0.278433 13 8 0 3.001512 -0.659948 0.854684 14 6 0 0.271266 1.792887 0.064307 15 1 0 0.065257 2.626503 -0.643806 16 1 0 0.403022 2.219797 1.083585 17 6 0 0.754092 -1.266755 -0.214821 18 1 0 0.859730 -2.048283 0.576977 19 1 0 0.777615 -1.854352 -1.171200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2640644 0.6809334 0.5467000 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 338.6508773935 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= 0.999976 0.000131 0.002657 0.006377 Ang= 0.79 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) = -0.675533865695E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9980 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 0.000738316 -0.000273094 0.000063737 2 6 -0.001232535 -0.000274318 -0.001682456 3 6 0.000856948 0.002711938 0.003534560 4 6 -0.004457748 -0.001521124 0.001030815 5 6 0.001399742 -0.000177531 -0.001413525 6 6 -0.000176837 0.001035011 0.000752260 7 1 -0.000310397 -0.000374295 0.000453682 8 1 0.000487943 -0.000049420 0.000384306 9 1 0.000086715 0.000331732 0.001828347 10 1 -0.000331816 -0.000154982 -0.001329948 11 8 0.015420584 -0.014061469 -0.000703264 12 16 -0.014828584 0.018887462 -0.016891029 13 8 0.002067860 0.005931371 0.013671356 14 6 0.009969259 0.000352528 0.004878846 15 1 0.000769299 -0.000151077 -0.000336541 16 1 -0.003420446 -0.002904341 0.000636937 17 6 -0.007205611 -0.013804094 -0.007673177 18 1 0.000469461 0.003795348 0.000389280 19 1 -0.000302153 0.000700356 0.002405812 ------------------------------------------------------------------- Cartesian Forces: Max 0.018887462 RMS 0.006000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024691113 RMS 0.003703291 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-8.22D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 3.9735D+00 1.0250D+00 Trust test= 1.24D+00 RLast= 3.42D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01818 0.01846 0.01936 0.01969 Eigenvalues --- 0.02032 0.02097 0.02127 0.02218 0.02275 Eigenvalues --- 0.04087 0.04906 0.06395 0.07290 0.07989 Eigenvalues --- 0.08463 0.09663 0.12064 0.13432 0.13667 Eigenvalues --- 0.15994 0.15999 0.15999 0.16002 0.19198 Eigenvalues --- 0.19655 0.21998 0.22572 0.23798 0.24438 Eigenvalues --- 0.24827 0.33646 0.33665 0.33682 0.33691 Eigenvalues --- 0.36922 0.37245 0.37285 0.37549 0.38675 Eigenvalues --- 0.39973 0.40867 0.41899 0.42710 0.44013 Eigenvalues --- 0.45420 0.47800 0.49299 0.65323 0.79900 Eigenvalues --- 1.03153 RFO step: Lambda=-4.39716395D-03 EMin= 1.79690294D-02 Quartic linear search produced a step of 0.50812. Iteration 1 RMS(Cart)= 0.04904015 RMS(Int)= 0.00258027 Iteration 2 RMS(Cart)= 0.00266651 RMS(Int)= 0.00053209 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00053206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62837 0.00008 -0.00364 0.00115 -0.00238 2.62600 R2 2.64697 0.00099 -0.00009 0.00328 0.00323 2.65020 R3 2.05613 0.00049 0.00252 0.00133 0.00385 2.05998 R4 2.66969 0.00046 0.00123 0.00272 0.00403 2.67372 R5 2.05735 0.00031 0.00162 0.00114 0.00277 2.06011 R6 2.64699 -0.00260 0.00171 -0.00210 -0.00032 2.64666 R7 2.81293 -0.00152 -0.01323 0.00535 -0.00756 2.80537 R8 2.66971 -0.00151 0.00155 -0.00055 0.00090 2.67060 R9 2.83113 0.00093 -0.01020 0.00329 -0.00713 2.82401 R10 2.62871 -0.00006 -0.00089 -0.00050 -0.00146 2.62725 R11 2.05981 0.00009 0.00108 0.00068 0.00176 2.06158 R12 2.05597 0.00027 0.00207 0.00063 0.00270 2.05867 R13 3.25986 -0.02469 -0.02663 -0.03984 -0.06664 3.19322 R14 2.68745 -0.00141 -0.01475 0.00254 -0.01252 2.67492 R15 2.72792 0.01256 0.01312 0.02820 0.04131 2.76924 R16 3.39349 0.01027 -0.00618 -0.00798 -0.01392 3.37957 R17 2.10327 -0.00017 -0.00834 0.00187 -0.00647 2.09680 R18 2.10307 -0.00041 -0.01034 -0.00072 -0.01105 2.09202 R19 2.11184 -0.00161 -0.01784 -0.00003 -0.01787 2.09397 R20 2.12162 -0.00237 -0.01276 -0.00552 -0.01827 2.10335 A1 2.09035 -0.00033 0.00142 0.00066 0.00198 2.09233 A2 2.09691 0.00028 -0.00091 0.00113 0.00026 2.09717 A3 2.09591 0.00006 -0.00051 -0.00176 -0.00223 2.09368 A4 2.11257 -0.00046 0.00019 -0.00038 -0.00027 2.11230 A5 2.08158 0.00061 0.00037 0.00343 0.00382 2.08540 A6 2.08902 -0.00015 -0.00056 -0.00301 -0.00355 2.08548 A7 2.08133 0.00025 -0.00047 -0.00268 -0.00336 2.07797 A8 2.02726 0.00242 0.00339 0.00883 0.01234 2.03960 A9 2.17446 -0.00267 -0.00268 -0.00617 -0.00888 2.16558 A10 2.07924 0.00094 0.00016 0.00466 0.00463 2.08388 A11 2.18562 -0.00164 -0.00030 -0.01303 -0.01401 2.17161 A12 2.01800 0.00070 0.00003 0.00871 0.00920 2.02720 A13 2.11452 -0.00015 0.00042 -0.00201 -0.00213 2.11239 A14 2.08528 -0.00011 -0.00045 0.00013 -0.00021 2.08507 A15 2.08318 0.00027 -0.00006 0.00249 0.00253 2.08572 A16 2.08779 -0.00025 0.00085 -0.00074 -0.00037 2.08742 A17 2.09683 0.00005 -0.00071 -0.00024 -0.00099 2.09584 A18 2.09842 0.00020 0.00000 0.00152 0.00147 2.09989 A19 2.22754 -0.00345 -0.02857 -0.01675 -0.04543 2.18211 A20 2.09231 -0.01357 -0.03747 -0.07587 -0.11312 1.97920 A21 1.80569 0.00481 0.02752 0.00411 0.03117 1.83686 A22 2.02784 0.00536 0.01642 0.01065 0.02627 2.05411 A23 1.94564 -0.00146 -0.00326 0.00244 -0.00038 1.94526 A24 1.96501 -0.00447 -0.03944 -0.02685 -0.06702 1.89799 A25 1.79271 -0.00256 -0.01559 -0.01553 -0.03098 1.76172 A26 1.82578 0.00209 0.02675 0.03283 0.06150 1.88728 A27 1.89368 0.00133 0.01959 -0.00153 0.01734 1.91102 A28 2.08173 -0.00299 -0.01476 0.00225 -0.01286 2.06888 A29 1.90661 0.00118 0.01164 -0.00748 0.00238 1.90899 A30 1.88532 0.00221 0.01359 0.01459 0.02857 1.91389 A31 1.93084 -0.00156 -0.01512 -0.02670 -0.04213 1.88871 A32 1.82895 0.00140 0.00482 0.01351 0.01824 1.84719 A33 1.80859 0.00036 0.00362 0.00757 0.01093 1.81952 A34 3.89800 -0.00876 -0.00995 -0.07176 -0.08194 3.81605 A35 4.27408 0.00061 0.07538 -0.05084 0.02468 4.29876 D1 0.00493 0.00002 0.00348 -0.00383 -0.00046 0.00447 D2 -3.13203 -0.00003 0.00547 -0.01374 -0.00844 -3.14047 D3 -3.14108 0.00005 0.00100 0.00377 0.00473 -3.13635 D4 0.00514 -0.00001 0.00298 -0.00614 -0.00324 0.00190 D5 0.01384 -0.00025 -0.02549 0.01501 -0.01048 0.00336 D6 -3.10969 -0.00042 -0.00052 -0.01945 -0.01992 -3.12961 D7 -3.12334 -0.00028 -0.02300 0.00741 -0.01567 -3.13901 D8 0.03632 -0.00045 0.00197 -0.02704 -0.02511 0.01121 D9 -0.00288 0.00010 0.00214 -0.00251 -0.00033 -0.00321 D10 3.12162 0.00043 0.01174 -0.00431 0.00711 3.12873 D11 3.13406 0.00017 0.00014 0.00746 0.00766 -3.14146 D12 -0.02462 0.00050 0.00975 0.00566 0.01510 -0.00952 D13 -0.01754 -0.00003 0.01404 -0.00234 0.01182 -0.00572 D14 3.09551 0.00005 -0.00802 0.01320 0.00507 3.10058 D15 -3.14050 -0.00045 0.00342 -0.00054 0.00358 -3.13692 D16 -0.02745 -0.00037 -0.01863 0.01500 -0.00317 -0.03062 D17 3.12033 0.00095 -0.00042 0.00468 0.00428 3.12460 D18 -0.91891 -0.00281 -0.02436 -0.03955 -0.06426 -0.98317 D19 1.03727 -0.00068 -0.00825 -0.02698 -0.03514 1.00213 D20 -0.03937 0.00134 0.00982 0.00283 0.01220 -0.02717 D21 2.20458 -0.00243 -0.01411 -0.04141 -0.05633 2.14825 D22 -2.12243 -0.00030 0.00199 -0.02884 -0.02721 -2.14964 D23 0.03680 -0.00019 -0.03669 0.01375 -0.02313 0.01367 D24 -3.08300 -0.00070 -0.02118 -0.01852 -0.03984 -3.12284 D25 -3.07893 -0.00023 -0.01671 0.00002 -0.01655 -3.09549 D26 0.08446 -0.00074 -0.00120 -0.03225 -0.03327 0.05119 D27 0.25163 0.00100 0.02207 0.01309 0.03564 0.28728 D28 2.29711 0.00026 0.01073 0.00195 0.01271 2.30981 D29 -1.85318 -0.00233 0.00418 -0.01776 -0.01187 -1.86505 D30 -2.91761 0.00109 0.00070 0.02810 0.02904 -2.88858 D31 -0.87214 0.00034 -0.01064 0.01696 0.00610 -0.86604 D32 1.26076 -0.00224 -0.01719 -0.00275 -0.01848 1.24229 D33 -0.03495 0.00035 0.04245 -0.02004 0.02248 -0.01247 D34 3.08856 0.00051 0.01747 0.01443 0.03191 3.12048 D35 3.08487 0.00085 0.02696 0.01215 0.03916 3.12403 D36 -0.07480 0.00102 0.00198 0.04662 0.04860 -0.02621 D37 -1.67295 0.00238 0.07347 0.01434 0.08766 -1.58529 D38 0.33616 0.00177 -0.00191 0.06518 0.06298 0.39914 D39 -0.42875 -0.00205 -0.00584 -0.06018 -0.06583 -0.49458 D40 -2.55721 -0.00145 -0.00027 -0.05816 -0.05755 -2.61477 D41 1.74915 -0.00268 -0.02560 -0.06232 -0.08601 1.66314 D42 -0.08527 -0.00245 -0.00344 -0.03684 -0.04118 -0.12645 D43 -2.31808 0.00011 0.00927 -0.00112 0.00633 -2.31175 D44 2.02634 -0.00034 0.00905 -0.00523 0.00312 2.02946 Item Value Threshold Converged? Maximum Force 0.024691 0.000450 NO RMS Force 0.003703 0.000300 NO Maximum Displacement 0.291452 0.001800 NO RMS Displacement 0.050213 0.001200 NO Predicted change in Energy=-4.024413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.982134 -1.217647 0.004529 2 6 0 -3.594733 -1.151566 -0.037744 3 6 0 -2.925620 0.093320 -0.104150 4 6 0 -3.682155 1.271659 -0.131108 5 6 0 -5.092715 1.191292 -0.098551 6 6 0 -5.739038 -0.037361 -0.023994 7 1 0 -5.482927 -2.184278 0.060503 8 1 0 -3.012758 -2.073143 -0.016285 9 1 0 -5.683463 2.107624 -0.137293 10 1 0 -6.826503 -0.084833 0.020269 11 8 0 -1.734925 2.781136 -0.495427 12 16 0 -0.550678 1.603467 -0.238503 13 8 0 0.126586 1.731590 1.054689 14 6 0 -3.101163 2.648367 -0.149839 15 1 0 -3.577559 3.279367 -0.928335 16 1 0 -3.251686 3.111621 0.844291 17 6 0 -1.441725 0.056786 -0.128245 18 1 0 -1.073019 -0.492772 0.760508 19 1 0 -1.096214 -0.555007 -0.991492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389617 0.000000 3 C 2.441250 1.414873 0.000000 4 C 2.811581 2.426598 1.400554 0.000000 5 C 2.413678 2.781480 2.429377 1.413222 0.000000 6 C 1.402424 2.416545 2.817592 2.440446 1.390281 7 H 1.090093 2.154397 3.428467 3.901666 3.401769 8 H 2.147265 1.090165 2.169995 3.413060 3.871630 9 H 3.401383 3.872340 3.415291 2.168896 1.090939 10 H 2.164535 3.403766 3.906930 3.427814 2.156069 11 O 5.175383 4.374300 2.965671 2.490573 3.736291 12 S 5.258855 4.110569 2.817613 3.150838 4.562847 13 O 5.991649 4.832619 3.652779 4.015490 5.372428 14 C 4.302087 3.833493 2.561477 1.494399 2.468193 15 H 4.802729 4.519582 3.354877 2.162731 2.710037 16 H 4.737322 4.366971 3.180566 2.126540 2.822411 17 C 3.765143 2.470576 1.484540 2.548617 3.823311 18 H 4.046990 2.725849 2.126798 3.273497 4.442072 19 H 4.065898 2.740094 2.134111 3.280863 4.451845 6 7 8 9 10 6 C 0.000000 7 H 2.163790 0.000000 8 H 3.402510 2.473860 0.000000 9 H 2.148694 4.301135 4.962471 0.000000 10 H 1.089400 2.492886 4.301088 2.477546 0.000000 11 O 4.919258 6.245952 5.042466 4.021546 5.865483 12 S 5.445862 6.226034 4.430427 5.158478 6.504098 13 O 6.220795 6.912964 5.047619 5.942970 7.260500 14 C 3.766611 5.391800 4.724226 2.638339 4.623578 15 H 4.060851 5.870234 5.458957 2.536447 4.772141 16 H 4.105719 5.799941 5.261128 2.808034 4.865763 17 C 4.299608 4.624857 2.649015 4.711513 5.388686 18 H 4.753375 4.774776 2.619841 5.368826 5.815233 19 H 4.770726 4.796298 2.632282 5.372347 5.837888 11 12 13 14 15 11 O 0.000000 12 S 1.689779 0.000000 13 O 2.640005 1.465418 0.000000 14 C 1.415509 2.757654 3.565072 0.000000 15 H 1.957280 3.527962 4.477576 1.109581 0.000000 16 H 2.050519 3.277562 3.655335 1.107048 1.810120 17 C 2.764574 1.788391 2.581453 3.077417 3.948032 18 H 3.568468 2.380143 2.544284 3.848228 4.832592 19 H 3.432766 2.350236 3.303123 3.871667 4.567657 16 17 18 19 16 H 0.000000 17 C 3.681549 0.000000 18 H 4.212512 1.108080 0.000000 19 H 4.632529 1.113042 1.753258 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 -3.004316 -0.967145 0.052766 2 6 0 -1.723299 -1.489193 -0.079515 3 6 0 -0.589740 -0.642821 -0.103234 4 6 0 -0.772061 0.741584 0.005100 5 6 0 -2.080413 1.261429 0.128284 6 6 0 -3.186190 0.419318 0.159705 7 1 0 -3.867404 -1.632666 0.074289 8 1 0 -1.589473 -2.567871 -0.163204 9 1 0 -2.224957 2.340690 0.195004 10 1 0 -4.188072 0.831368 0.274768 11 8 0 1.620237 1.314857 -0.383770 12 16 0 2.196799 -0.270890 -0.292460 13 8 0 2.904782 -0.561675 0.957201 14 6 0 0.339561 1.739580 0.044184 15 1 0 0.153206 2.582188 -0.653279 16 1 0 0.432628 2.128246 1.076576 17 6 0 0.735328 -1.299824 -0.231288 18 1 0 0.862566 -2.033809 0.589027 19 1 0 0.759355 -1.916929 -1.157284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2813006 0.6885264 0.5575518 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 339.7335514197 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= 0.999928 0.009476 0.001501 0.007198 Ang= 1.37 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) = -0.719153814288E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9979 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 -0.000598056 -0.000485439 0.000032109 2 6 0.001248545 0.000546286 -0.000722296 3 6 -0.003961075 -0.000018903 0.000756754 4 6 -0.002911475 -0.006934021 -0.001263847 5 6 0.001685008 0.000360121 -0.000763022 6 6 -0.000117063 0.000172975 0.000333543 7 1 0.000155069 0.000470523 0.000055518 8 1 -0.000061177 0.000525214 0.000087099 9 1 0.000353190 -0.000257299 0.000604924 10 1 0.000485032 -0.000039811 -0.000530620 11 8 0.007958632 -0.010345243 -0.001217168 12 16 0.007681099 0.019130351 -0.000187952 13 8 -0.004413981 0.001921757 -0.001133481 14 6 -0.000385517 0.002782515 0.003112853 15 1 -0.002821491 0.002160282 -0.001021218 16 1 0.001934953 0.003103534 0.002522206 17 6 -0.006686216 -0.009863359 -0.004212338 18 1 0.001017579 -0.002079384 0.004423786 19 1 -0.000563054 -0.001150099 -0.000876850 ------------------------------------------------------------------- Cartesian Forces: Max 0.019130351 RMS 0.004065433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014900237 RMS 0.002363450 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.36D-03 DEPred=-4.02D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 3.9735D+00 9.3094D-01 Trust test= 1.08D+00 RLast= 3.10D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.01820 0.01850 0.01934 0.01948 Eigenvalues --- 0.02030 0.02096 0.02100 0.02164 0.02240 Eigenvalues --- 0.03806 0.04744 0.06369 0.07563 0.08113 Eigenvalues --- 0.08360 0.10596 0.12469 0.13511 0.13659 Eigenvalues --- 0.15989 0.15999 0.16000 0.16003 0.18297 Eigenvalues --- 0.20112 0.22000 0.22578 0.23878 0.24478 Eigenvalues --- 0.24817 0.33649 0.33665 0.33685 0.33703 Eigenvalues --- 0.37076 0.37245 0.37396 0.37923 0.38694 Eigenvalues --- 0.39910 0.40836 0.41961 0.42717 0.44773 Eigenvalues --- 0.45677 0.47888 0.49297 0.64728 0.81339 Eigenvalues --- 0.97072 RFO step: Lambda=-1.89547839D-03 EMin= 1.72184002D-02 Quartic linear search produced a step of 0.20292. Iteration 1 RMS(Cart)= 0.03253606 RMS(Int)= 0.00119262 Iteration 2 RMS(Cart)= 0.00119969 RMS(Int)= 0.00019940 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00019940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62600 0.00014 -0.00048 0.00006 -0.00040 2.62560 R2 2.65020 -0.00018 0.00065 -0.00007 0.00062 2.65082 R3 2.05998 -0.00049 0.00078 -0.00116 -0.00038 2.05960 R4 2.67372 -0.00144 0.00082 -0.00321 -0.00240 2.67132 R5 2.06011 -0.00047 0.00056 -0.00127 -0.00071 2.05940 R6 2.64666 -0.00103 -0.00007 -0.00225 -0.00218 2.64448 R7 2.80537 0.00185 -0.00153 0.00570 0.00438 2.80975 R8 2.67060 -0.00212 0.00018 -0.00545 -0.00530 2.66531 R9 2.82401 0.00638 -0.00145 0.01112 0.00966 2.83366 R10 2.62725 -0.00017 -0.00030 -0.00058 -0.00087 2.62638 R11 2.06158 -0.00043 0.00036 -0.00113 -0.00077 2.06080 R12 2.05867 -0.00050 0.00055 -0.00127 -0.00072 2.05794 R13 3.19322 -0.00950 -0.01352 -0.01470 -0.02840 3.16482 R14 2.67492 0.00357 -0.00254 0.00528 0.00252 2.67745 R15 2.76924 -0.00287 0.00838 0.00167 0.01005 2.77929 R16 3.37957 0.01490 -0.00282 0.01919 0.01642 3.39599 R17 2.09680 0.00316 -0.00131 0.00733 0.00602 2.10282 R18 2.09202 0.00330 -0.00224 0.00641 0.00417 2.09619 R19 2.09397 0.00492 -0.00363 0.01094 0.00732 2.10128 R20 2.10335 0.00114 -0.00371 0.00014 -0.00357 2.09978 A1 2.09233 -0.00046 0.00040 -0.00058 -0.00015 2.09218 A2 2.09717 0.00031 0.00005 0.00077 0.00081 2.09798 A3 2.09368 0.00015 -0.00045 -0.00019 -0.00066 2.09302 A4 2.11230 -0.00032 -0.00005 -0.00102 -0.00109 2.11121 A5 2.08540 0.00039 0.00078 0.00214 0.00292 2.08832 A6 2.08548 -0.00007 -0.00072 -0.00112 -0.00184 2.08364 A7 2.07797 0.00065 -0.00068 0.00057 -0.00016 2.07781 A8 2.03960 -0.00025 0.00250 -0.00134 0.00125 2.04085 A9 2.16558 -0.00040 -0.00180 0.00075 -0.00110 2.16448 A10 2.08388 0.00002 0.00094 0.00191 0.00288 2.08676 A11 2.17161 0.00056 -0.00284 -0.00305 -0.00620 2.16541 A12 2.02720 -0.00057 0.00187 0.00158 0.00364 2.03084 A13 2.11239 0.00010 -0.00043 -0.00120 -0.00171 2.11068 A14 2.08507 -0.00018 -0.00004 -0.00027 -0.00030 2.08477 A15 2.08572 0.00009 0.00051 0.00149 0.00201 2.08773 A16 2.08742 0.00001 -0.00007 0.00040 0.00031 2.08773 A17 2.09584 -0.00005 -0.00020 -0.00056 -0.00078 2.09506 A18 2.09989 0.00004 0.00030 0.00022 0.00050 2.10039 A19 2.18211 0.00210 -0.00922 -0.00364 -0.01379 2.16833 A20 1.97920 -0.00500 -0.02295 -0.02035 -0.04298 1.93622 A21 1.83686 -0.00045 0.00633 -0.00543 0.00024 1.83709 A22 2.05411 -0.00090 0.00533 -0.00683 -0.00224 2.05187 A23 1.94526 -0.00127 -0.00008 -0.01054 -0.01038 1.93488 A24 1.89799 0.00362 -0.01360 0.02003 0.00643 1.90442 A25 1.76172 0.00160 -0.00629 0.01040 0.00429 1.76602 A26 1.88728 -0.00239 0.01248 -0.00857 0.00432 1.89160 A27 1.91102 -0.00101 0.00352 -0.00624 -0.00284 1.90818 A28 2.06888 -0.00159 -0.00261 -0.00398 -0.00699 2.06189 A29 1.90899 -0.00056 0.00048 -0.00787 -0.00781 1.90118 A30 1.91389 -0.00005 0.00580 0.00246 0.00845 1.92233 A31 1.88871 0.00082 -0.00855 -0.00383 -0.01246 1.87625 A32 1.84719 0.00130 0.00370 0.00970 0.01336 1.86055 A33 1.81952 0.00038 0.00222 0.00526 0.00751 1.82702 A34 3.81605 -0.00545 -0.01663 -0.02578 -0.04274 3.77331 A35 4.29876 0.00056 0.00501 0.04144 0.04659 4.34535 D1 0.00447 -0.00007 -0.00009 -0.00254 -0.00265 0.00182 D2 -3.14047 -0.00011 -0.00171 -0.00426 -0.00599 3.13673 D3 -3.13635 -0.00003 0.00096 -0.00075 0.00020 -3.13615 D4 0.00190 -0.00007 -0.00066 -0.00248 -0.00315 -0.00125 D5 0.00336 -0.00001 -0.00213 -0.00004 -0.00218 0.00117 D6 -3.12961 -0.00014 -0.00404 -0.00777 -0.01181 -3.14142 D7 -3.13901 -0.00005 -0.00318 -0.00182 -0.00502 3.13916 D8 0.01121 -0.00019 -0.00510 -0.00955 -0.01465 -0.00344 D9 -0.00321 0.00002 -0.00007 0.00033 0.00031 -0.00290 D10 3.12873 -0.00009 0.00144 -0.00207 -0.00067 3.12807 D11 -3.14146 0.00006 0.00155 0.00205 0.00363 -3.13783 D12 -0.00952 -0.00005 0.00306 -0.00035 0.00266 -0.00686 D13 -0.00572 0.00011 0.00240 0.00434 0.00672 0.00101 D14 3.10058 0.00025 0.00103 0.01981 0.02073 3.12131 D15 -3.13692 0.00023 0.00073 0.00694 0.00776 -3.12916 D16 -0.03062 0.00037 -0.00064 0.02241 0.02176 -0.00886 D17 3.12460 0.00009 0.00087 -0.01046 -0.00972 3.11488 D18 -0.98317 -0.00055 -0.01304 -0.02611 -0.03921 -1.02238 D19 1.00213 -0.00044 -0.00713 -0.02280 -0.02999 0.97214 D20 -0.02717 -0.00001 0.00248 -0.01299 -0.01074 -0.03791 D21 2.14825 -0.00066 -0.01143 -0.02865 -0.04024 2.10801 D22 -2.14964 -0.00054 -0.00552 -0.02534 -0.03101 -2.18065 D23 0.01367 -0.00020 -0.00469 -0.00700 -0.01170 0.00197 D24 -3.12284 -0.00022 -0.00808 -0.01169 -0.01978 3.14057 D25 -3.09549 -0.00035 -0.00336 -0.02112 -0.02445 -3.11994 D26 0.05119 -0.00037 -0.00675 -0.02581 -0.03253 0.01866 D27 0.28728 -0.00011 0.00723 0.01203 0.01933 0.30660 D28 2.30981 0.00040 0.00258 0.01292 0.01549 2.32530 D29 -1.86505 0.00074 -0.00241 0.01173 0.00964 -1.85540 D30 -2.88858 0.00004 0.00589 0.02706 0.03292 -2.85566 D31 -0.86604 0.00055 0.00124 0.02794 0.02908 -0.83696 D32 1.24229 0.00088 -0.00375 0.02676 0.02323 1.26552 D33 -0.01247 0.00014 0.00456 0.00483 0.00939 -0.00307 D34 3.12048 0.00028 0.00648 0.01258 0.01905 3.13952 D35 3.12403 0.00017 0.00795 0.00952 0.01748 3.14152 D36 -0.02621 0.00030 0.00986 0.01726 0.02713 0.00093 D37 -1.58529 0.00300 0.01779 0.10190 0.11955 -1.46573 D38 0.39914 0.00245 0.01278 0.06046 0.07297 0.47210 D39 -0.49458 -0.00230 -0.01336 -0.05946 -0.07265 -0.56723 D40 -2.61477 -0.00138 -0.01168 -0.05011 -0.06156 -2.67633 D41 1.66314 -0.00010 -0.01745 -0.04472 -0.06193 1.60121 D42 -0.12645 -0.00111 -0.00836 -0.02290 -0.03153 -0.15798 D43 -2.31175 0.00018 0.00128 -0.00544 -0.00463 -2.31638 D44 2.02946 -0.00121 0.00063 -0.01426 -0.01387 2.01559 Item Value Threshold Converged? Maximum Force 0.014900 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.213373 0.001800 NO RMS Displacement 0.032804 0.001200 NO Predicted change in Energy=-1.167113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.982234 -1.217548 -0.004454 2 6 0 -3.594952 -1.155891 -0.050270 3 6 0 -2.923697 0.086821 -0.108157 4 6 0 -3.677076 1.266029 -0.122547 5 6 0 -5.084895 1.192931 -0.078007 6 6 0 -5.735024 -0.033974 -0.017654 7 1 0 -5.486885 -2.182295 0.045093 8 1 0 -3.013520 -2.077493 -0.035229 9 1 0 -5.670137 2.113063 -0.088342 10 1 0 -6.822508 -0.079160 0.018325 11 8 0 -1.728049 2.761517 -0.554982 12 16 0 -0.552012 1.608270 -0.252080 13 8 0 0.013674 1.775762 1.095146 14 6 0 -3.082636 2.642248 -0.157093 15 1 0 -3.588476 3.273298 -0.921389 16 1 0 -3.196672 3.112350 0.841127 17 6 0 -1.437591 0.048840 -0.136225 18 1 0 -1.072913 -0.476012 0.773707 19 1 0 -1.086825 -0.579137 -0.983144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389407 0.000000 3 C 2.439202 1.413600 0.000000 4 C 2.808120 2.424390 1.399400 0.000000 5 C 2.413785 2.781666 2.427996 1.410419 0.000000 6 C 1.402753 2.416541 2.815376 2.436424 1.389822 7 H 1.089892 2.154532 3.426704 3.898006 3.401309 8 H 2.148555 1.089789 2.167405 3.409850 3.871447 9 H 3.401942 3.872196 3.413060 2.165855 1.090530 10 H 2.164036 3.403112 3.904391 3.423904 2.155642 11 O 5.169696 4.368769 2.963651 2.494431 3.735824 12 S 5.260554 4.115919 2.821420 3.146415 4.555199 13 O 5.926897 4.788396 3.595637 3.919724 5.264160 14 C 4.304624 3.834023 2.560832 1.499509 2.473017 15 H 4.790723 4.514046 3.355133 2.162204 2.697868 16 H 4.759333 4.378480 3.182684 2.137371 2.845059 17 C 3.766377 2.472442 1.486856 2.548927 3.822978 18 H 4.054405 2.738951 2.125998 3.258780 4.427955 19 H 4.066892 2.737444 2.140841 3.294642 4.465877 6 7 8 9 10 6 C 0.000000 7 H 2.163514 0.000000 8 H 3.403361 2.476887 0.000000 9 H 2.149179 4.301335 4.961975 0.000000 10 H 1.089017 2.491542 4.301696 2.478946 0.000000 11 O 4.915215 6.239408 5.033746 4.022226 5.861027 12 S 5.442015 6.229740 4.437443 5.145564 6.499204 13 O 6.128702 6.857475 5.028840 5.815507 7.164751 14 C 3.770513 5.394210 4.721820 2.641955 4.628550 15 H 4.045053 5.856752 5.454065 2.524565 4.751947 16 H 4.132806 5.823401 5.266499 2.824980 4.899941 17 C 4.299866 4.626837 2.648593 4.709327 5.388655 18 H 4.749414 4.788050 2.642930 5.346111 5.812567 19 H 4.778611 4.794570 2.618352 5.390302 5.843883 11 12 13 14 15 11 O 0.000000 12 S 1.674752 0.000000 13 O 2.593884 1.470738 0.000000 14 C 1.416844 2.735359 3.450512 0.000000 15 H 1.964017 3.527097 4.391413 1.112766 0.000000 16 H 2.056467 3.232891 3.486734 1.109253 1.812699 17 C 2.760135 1.797079 2.569962 3.071217 3.954735 18 H 3.560367 2.380716 2.520809 3.824777 4.822732 19 H 3.428478 2.367537 3.328053 3.878523 4.593836 16 17 18 19 16 H 0.000000 17 C 3.665335 0.000000 18 H 4.170281 1.111951 0.000000 19 H 4.626715 1.111154 1.759930 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 -3.009174 -0.939704 0.045009 2 6 0 -1.735382 -1.478908 -0.086009 3 6 0 -0.592005 -0.647838 -0.102691 4 6 0 -0.756899 0.737103 0.011625 5 6 0 -2.054188 1.275012 0.141924 6 6 0 -3.171603 0.448796 0.160768 7 1 0 -3.881862 -1.592397 0.061483 8 1 0 -1.613031 -2.558459 -0.171099 9 1 0 -2.180474 2.354467 0.231845 10 1 0 -4.168751 0.874294 0.263749 11 8 0 1.635509 1.277097 -0.443325 12 16 0 2.200289 -0.292645 -0.295930 13 8 0 2.820872 -0.506502 1.020206 14 6 0 0.376157 1.719086 0.032199 15 1 0 0.173819 2.571991 -0.653264 16 1 0 0.506867 2.101306 1.065285 17 6 0 0.727836 -1.320713 -0.229180 18 1 0 0.853574 -2.030354 0.617599 19 1 0 0.745739 -1.960297 -1.137627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2791067 0.6935297 0.5642624 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 340.2883674308 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= 0.999974 0.006010 0.001484 0.003784 Ang= 0.83 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) = -0.735840945963E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9979 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 -0.001180864 -0.000302305 0.000114012 2 6 0.001429020 -0.000049120 -0.000251657 3 6 -0.001091142 -0.000463747 -0.000146379 4 6 0.000758373 -0.002542914 -0.001646401 5 6 0.000537711 0.000972277 -0.000104208 6 6 -0.000462192 -0.000854831 -0.000167614 7 1 0.000159321 0.000364803 -0.000083616 8 1 -0.000201656 0.000178512 -0.000043712 9 1 0.000003313 -0.000161425 0.000007828 10 1 0.000301313 0.000003586 0.000053288 11 8 0.002634667 -0.007220362 -0.003823890 12 16 0.007911270 0.013039304 0.007379827 13 8 -0.001937369 0.001498798 -0.004194686 14 6 -0.003825487 0.002395385 0.003030299 15 1 -0.001288545 0.001588301 0.000065361 16 1 0.002386864 0.001935938 0.001260477 17 6 -0.006012537 -0.008201802 -0.003493233 18 1 0.000626467 -0.001474071 0.002708654 19 1 -0.000748527 -0.000706326 -0.000664351 ------------------------------------------------------------------- Cartesian Forces: Max 0.013039304 RMS 0.003172057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011690293 RMS 0.001713854 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.67D-03 DEPred=-1.17D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.9735D+00 7.0753D-01 Trust test= 1.43D+00 RLast= 2.36D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00951 0.01820 0.01853 0.01867 0.01937 Eigenvalues --- 0.02029 0.02066 0.02099 0.02154 0.02240 Eigenvalues --- 0.03482 0.05106 0.06566 0.07999 0.08347 Eigenvalues --- 0.08550 0.11337 0.13011 0.13497 0.13824 Eigenvalues --- 0.15992 0.16000 0.16002 0.16019 0.17534 Eigenvalues --- 0.22000 0.22123 0.22715 0.24190 0.24734 Eigenvalues --- 0.24992 0.33647 0.33665 0.33685 0.33690 Eigenvalues --- 0.37076 0.37082 0.37252 0.37498 0.38718 Eigenvalues --- 0.40009 0.40780 0.41904 0.42738 0.43966 Eigenvalues --- 0.45647 0.48218 0.49437 0.65857 0.82561 Eigenvalues --- 0.83991 RFO step: Lambda=-1.59821193D-03 EMin= 9.51005439D-03 Quartic linear search produced a step of 0.98334. Iteration 1 RMS(Cart)= 0.05582351 RMS(Int)= 0.00310079 Iteration 2 RMS(Cart)= 0.00309271 RMS(Int)= 0.00089665 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00089662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62560 0.00075 -0.00039 0.00191 0.00167 2.62727 R2 2.65082 -0.00030 0.00061 -0.00032 0.00050 2.65132 R3 2.05960 -0.00040 -0.00037 -0.00079 -0.00116 2.05844 R4 2.67132 -0.00025 -0.00236 0.00110 -0.00131 2.67001 R5 2.05940 -0.00026 -0.00070 -0.00024 -0.00094 2.05847 R6 2.64448 0.00051 -0.00215 0.00369 0.00206 2.64654 R7 2.80975 0.00024 0.00431 -0.00136 0.00376 2.81351 R8 2.66531 -0.00012 -0.00521 0.00182 -0.00354 2.66176 R9 2.83366 0.00275 0.00950 -0.00114 0.00831 2.84198 R10 2.62638 0.00079 -0.00085 0.00320 0.00240 2.62878 R11 2.06080 -0.00014 -0.00076 0.00032 -0.00044 2.06037 R12 2.05794 -0.00030 -0.00071 -0.00035 -0.00106 2.05688 R13 3.16482 -0.00313 -0.02793 -0.01157 -0.04020 3.12462 R14 2.67745 0.00256 0.00248 0.00099 0.00260 2.68005 R15 2.77929 -0.00442 0.00989 -0.00185 0.00803 2.78733 R16 3.39599 0.01169 0.01614 0.01370 0.02996 3.42595 R17 2.10282 0.00144 0.00592 0.00030 0.00622 2.10904 R18 2.09619 0.00171 0.00410 -0.00002 0.00408 2.10027 R19 2.10128 0.00312 0.00719 0.00448 0.01167 2.11295 R20 2.09978 0.00067 -0.00351 -0.00305 -0.00656 2.09322 A1 2.09218 -0.00016 -0.00015 0.00088 0.00085 2.09302 A2 2.09798 0.00011 0.00080 -0.00030 0.00043 2.09841 A3 2.09302 0.00005 -0.00065 -0.00058 -0.00129 2.09173 A4 2.11121 -0.00008 -0.00108 -0.00061 -0.00183 2.10938 A5 2.08832 -0.00004 0.00287 -0.00080 0.00214 2.09046 A6 2.08364 0.00012 -0.00181 0.00140 -0.00034 2.08330 A7 2.07781 0.00041 -0.00016 0.00009 -0.00024 2.07757 A8 2.04085 -0.00052 0.00123 -0.00062 0.00125 2.04210 A9 2.16448 0.00011 -0.00108 0.00042 -0.00120 2.16328 A10 2.08676 -0.00042 0.00283 0.00020 0.00320 2.08995 A11 2.16541 0.00133 -0.00610 -0.00115 -0.00868 2.15673 A12 2.03084 -0.00091 0.00358 0.00098 0.00565 2.03649 A13 2.11068 0.00015 -0.00168 -0.00122 -0.00326 2.10742 A14 2.08477 0.00001 -0.00029 0.00186 0.00174 2.08651 A15 2.08773 -0.00016 0.00198 -0.00061 0.00153 2.08926 A16 2.08773 0.00009 0.00031 0.00069 0.00100 2.08873 A17 2.09506 -0.00006 -0.00077 -0.00066 -0.00145 2.09361 A18 2.10039 -0.00004 0.00049 -0.00003 0.00045 2.10084 A19 2.16833 0.00276 -0.01356 -0.00534 -0.02468 2.14364 A20 1.93622 -0.00130 -0.04226 -0.01208 -0.05272 1.88350 A21 1.83709 -0.00208 0.00023 -0.01191 -0.01492 1.82217 A22 2.05187 -0.00220 -0.00220 -0.01826 -0.02390 2.02797 A23 1.93488 -0.00040 -0.01020 0.00283 -0.00649 1.92838 A24 1.90442 0.00381 0.00632 0.01747 0.02447 1.92889 A25 1.76602 0.00131 0.00422 -0.00047 0.00487 1.77089 A26 1.89160 -0.00194 0.00425 -0.00232 0.00287 1.89447 A27 1.90818 -0.00088 -0.00279 -0.00013 -0.00313 1.90506 A28 2.06189 -0.00096 -0.00687 -0.00580 -0.01448 2.04741 A29 1.90118 -0.00048 -0.00768 -0.00517 -0.01295 1.88823 A30 1.92233 -0.00033 0.00830 0.00178 0.01052 1.93285 A31 1.87625 0.00067 -0.01225 -0.00221 -0.01438 1.86188 A32 1.86055 0.00098 0.01314 0.00686 0.02036 1.88092 A33 1.82702 0.00029 0.00738 0.00610 0.01353 1.84055 A34 3.77331 -0.00338 -0.04203 -0.02399 -0.06764 3.70567 A35 4.34535 -0.00296 0.04581 -0.04396 0.00227 4.34761 D1 0.00182 -0.00005 -0.00260 -0.00223 -0.00481 -0.00298 D2 3.13673 -0.00007 -0.00589 -0.00273 -0.00850 3.12823 D3 -3.13615 -0.00003 0.00019 -0.00097 -0.00082 -3.13697 D4 -0.00125 -0.00005 -0.00309 -0.00147 -0.00451 -0.00576 D5 0.00117 0.00004 -0.00215 -0.00363 -0.00586 -0.00469 D6 -3.14142 0.00005 -0.01161 0.00621 -0.00546 3.13630 D7 3.13916 0.00001 -0.00494 -0.00488 -0.00983 3.12933 D8 -0.00344 0.00002 -0.01440 0.00495 -0.00943 -0.01286 D9 -0.00290 -0.00002 0.00030 -0.00219 -0.00175 -0.00465 D10 3.12807 -0.00022 -0.00065 -0.01312 -0.01353 3.11454 D11 -3.13783 0.00000 0.00357 -0.00169 0.00192 -3.13591 D12 -0.00686 -0.00020 0.00261 -0.01262 -0.00986 -0.01672 D13 0.00101 0.00011 0.00661 0.01231 0.01877 0.01977 D14 3.12131 0.00024 0.02038 0.01417 0.03426 -3.12762 D15 -3.12916 0.00033 0.00763 0.02407 0.03140 -3.09776 D16 -0.00886 0.00046 0.02140 0.02593 0.04689 0.03803 D17 3.11488 0.00007 -0.00956 -0.00901 -0.01915 3.09574 D18 -1.02238 -0.00014 -0.03856 -0.02085 -0.05955 -1.08193 D19 0.97214 -0.00024 -0.02949 -0.01548 -0.04499 0.92715 D20 -0.03791 -0.00013 -0.01057 -0.02054 -0.03155 -0.06947 D21 2.10801 -0.00035 -0.03956 -0.03238 -0.07196 2.03605 D22 -2.18065 -0.00045 -0.03049 -0.02701 -0.05740 -2.23805 D23 0.00197 -0.00013 -0.01150 -0.01843 -0.02977 -0.02780 D24 3.14057 0.00000 -0.01945 -0.00815 -0.02753 3.11304 D25 -3.11994 -0.00028 -0.02404 -0.02012 -0.04405 3.11920 D26 0.01866 -0.00015 -0.03199 -0.00984 -0.04181 -0.02314 D27 0.30660 -0.00005 0.01900 0.02892 0.04721 0.35382 D28 2.32530 -0.00013 0.01523 0.01817 0.03306 2.35836 D29 -1.85540 0.00100 0.00948 0.03106 0.04096 -1.81445 D30 -2.85566 0.00008 0.03237 0.03072 0.06225 -2.79341 D31 -0.83696 0.00001 0.02860 0.01996 0.04809 -0.78887 D32 1.26552 0.00113 0.02285 0.03286 0.05599 1.32151 D33 -0.00307 0.00005 0.00924 0.01400 0.02319 0.02011 D34 3.13952 0.00004 0.01873 0.00413 0.02279 -3.12088 D35 3.14152 -0.00007 0.01719 0.00370 0.02094 -3.12073 D36 0.00093 -0.00008 0.02668 -0.00617 0.02054 0.02147 D37 -1.46573 0.00006 0.11756 0.04748 0.16463 -1.30110 D38 0.47210 0.00302 0.07175 0.09145 0.16237 0.63447 D39 -0.56723 -0.00278 -0.07144 -0.09595 -0.16661 -0.73384 D40 -2.67633 -0.00204 -0.06053 -0.08925 -0.14935 -2.82568 D41 1.60121 -0.00093 -0.06090 -0.08803 -0.14918 1.45204 D42 -0.15798 -0.00097 -0.03100 -0.02969 -0.06046 -0.21843 D43 -2.31638 -0.00019 -0.00456 -0.01656 -0.02132 -2.33771 D44 2.01559 -0.00128 -0.01363 -0.02566 -0.03952 1.97607 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.263810 0.001800 NO RMS Displacement 0.056465 0.001200 NO Predicted change in Energy=-1.473923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.986836 -1.218762 -0.029458 2 6 0 -3.598430 -1.165828 -0.078873 3 6 0 -2.921341 0.073697 -0.116741 4 6 0 -3.669637 1.257491 -0.109566 5 6 0 -5.075134 1.195409 -0.040859 6 6 0 -5.732358 -0.030324 -0.013099 7 1 0 -5.498170 -2.179991 0.003775 8 1 0 -3.021539 -2.089819 -0.078853 9 1 0 -5.653206 2.119279 -0.008424 10 1 0 -6.819526 -0.071160 0.020596 11 8 0 -1.730971 2.703022 -0.664599 12 16 0 -0.556854 1.613211 -0.255019 13 8 0 -0.125928 1.907518 1.124576 14 6 0 -3.056156 2.629474 -0.164774 15 1 0 -3.604079 3.273360 -0.893315 16 1 0 -3.082986 3.108802 0.837604 17 6 0 -1.433196 0.030873 -0.132669 18 1 0 -1.087883 -0.454874 0.813385 19 1 0 -1.068197 -0.621758 -0.949864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390293 0.000000 3 C 2.438102 1.412907 0.000000 4 C 2.805933 2.424559 1.400488 0.000000 5 C 2.415813 2.785236 2.429572 1.408545 0.000000 6 C 1.403017 2.418128 2.814850 2.433638 1.391092 7 H 1.089279 2.155080 3.425446 3.895211 3.402099 8 H 2.150249 1.089294 2.166166 3.409612 3.874457 9 H 3.403970 3.875435 3.414561 2.165054 1.090300 10 H 2.162926 3.403476 3.903292 3.421119 2.156589 11 O 5.136581 4.335722 2.937768 2.481139 3.720938 12 S 5.262670 4.123745 2.824893 3.136417 4.542607 13 O 5.893543 4.790826 3.566245 3.808347 5.134197 14 C 4.307524 3.834809 2.559781 1.503910 2.479551 15 H 4.778853 4.513285 3.362595 2.163860 2.684878 16 H 4.806689 4.402054 3.185713 2.160704 2.898521 17 C 3.768369 2.474516 1.488847 2.550842 3.824695 18 H 4.061495 2.757612 2.122755 3.232566 4.399015 19 H 4.069311 2.730699 2.147532 3.317403 4.492653 6 7 8 9 10 6 C 0.000000 7 H 2.162452 0.000000 8 H 3.405052 2.479649 0.000000 9 H 2.151064 4.302082 4.964588 0.000000 10 H 1.088456 2.488661 4.302275 2.481766 0.000000 11 O 4.889452 6.203414 4.997999 4.019360 5.836006 12 S 5.435585 6.234738 4.451756 5.127351 6.491081 13 O 6.040000 6.842873 5.080503 5.646179 7.066695 14 C 3.776187 5.396554 4.720201 2.651305 4.635810 15 H 4.027243 5.842208 5.455858 2.512740 4.728652 16 H 4.194876 5.873646 5.279141 2.881137 4.974072 17 C 4.301261 4.629315 2.650107 4.710134 5.389476 18 H 4.736504 4.804386 2.684801 5.305073 5.798920 19 H 4.793926 4.791887 2.594110 5.424196 5.858560 11 12 13 14 15 11 O 0.000000 12 S 1.653480 0.000000 13 O 2.531824 1.474990 0.000000 14 C 1.418220 2.699527 3.281749 0.000000 15 H 1.971327 3.528329 4.246757 1.116057 0.000000 16 H 2.061363 3.132405 3.204626 1.111412 1.815130 17 C 2.740803 1.812936 2.609868 3.063944 3.975556 18 H 3.545463 2.387562 2.569649 3.787360 4.810800 19 H 3.402177 2.395697 3.404176 3.890868 4.648208 16 17 18 19 16 H 0.000000 17 C 3.624484 0.000000 18 H 4.084215 1.118127 0.000000 19 H 4.601249 1.107682 1.771238 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 -3.022268 -0.894732 0.035256 2 6 0 -1.760308 -1.464432 -0.090494 3 6 0 -0.599174 -0.659432 -0.097361 4 6 0 -0.734382 0.729638 0.019125 5 6 0 -2.015216 1.297361 0.164569 6 6 0 -3.152673 0.496541 0.160998 7 1 0 -3.910344 -1.525429 0.043650 8 1 0 -1.661036 -2.545865 -0.175402 9 1 0 -2.114756 2.376751 0.281888 10 1 0 -4.140683 0.943561 0.254516 11 8 0 1.632245 1.193570 -0.563877 12 16 0 2.200662 -0.333713 -0.284043 13 8 0 2.753497 -0.368737 1.082977 14 6 0 0.429115 1.682449 0.006056 15 1 0 0.210808 2.556572 -0.652605 16 1 0 0.646785 2.045587 1.033668 17 6 0 0.709608 -1.361608 -0.200820 18 1 0 0.823828 -2.020721 0.695133 19 1 0 0.720644 -2.044431 -1.072938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2914929 0.6973052 0.5722295 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 340.9457968160 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= 0.999879 0.014614 0.000761 0.005194 Ang= 1.78 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) = -0.753457645353E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 0.9978 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 -0.001066943 0.000464347 -0.000075527 2 6 0.001002913 0.000397109 0.000118750 3 6 0.000081748 -0.000446712 -0.000636639 4 6 0.002581465 0.000470006 -0.000901680 5 6 0.000063326 0.000019004 -0.000774188 6 6 0.000196689 -0.000911143 0.000428773 7 1 0.000122288 0.000079913 -0.000287492 8 1 -0.000297590 -0.000033060 -0.000192689 9 1 -0.000061445 -0.000205327 -0.000490694 10 1 0.000083577 0.000122833 0.000432148 11 8 -0.004181721 -0.000792128 -0.008173141 12 16 0.010127336 0.005026619 0.011201839 13 8 -0.000774381 -0.003142881 -0.006050846 14 6 -0.006711773 0.002339082 0.002765209 15 1 0.000309330 0.000792421 0.001201059 16 1 0.001728684 -0.000140418 -0.000078328 17 6 -0.003034900 -0.003640434 0.002806801 18 1 0.000134270 -0.000770937 -0.000620476 19 1 -0.000302873 0.000371706 -0.000672877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011201839 RMS 0.002943660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007295861 RMS 0.001428816 Search for a local minimum. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.76D-03 DEPred=-1.47D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 3.9735D+00 1.2994D+00 Trust test= 1.20D+00 RLast= 4.33D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01821 0.01860 0.01872 0.01937 Eigenvalues --- 0.02049 0.02059 0.02100 0.02165 0.02240 Eigenvalues --- 0.03427 0.05265 0.06730 0.07986 0.08381 Eigenvalues --- 0.09127 0.11243 0.12769 0.13510 0.13590 Eigenvalues --- 0.15999 0.16001 0.16005 0.16018 0.18901 Eigenvalues --- 0.21997 0.22419 0.22926 0.23308 0.24357 Eigenvalues --- 0.24797 0.33645 0.33663 0.33683 0.33689 Eigenvalues --- 0.37026 0.37172 0.37255 0.37504 0.38706 Eigenvalues --- 0.39994 0.40677 0.42053 0.42787 0.44216 Eigenvalues --- 0.45662 0.48921 0.49382 0.66969 0.79090 Eigenvalues --- 0.86463 RFO step: Lambda=-1.22901841D-03 EMin= 6.63144083D-03 Quartic linear search produced a step of 0.34841. Iteration 1 RMS(Cart)= 0.03488780 RMS(Int)= 0.00156398 Iteration 2 RMS(Cart)= 0.00138603 RMS(Int)= 0.00073917 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00073917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62727 0.00038 0.00058 0.00158 0.00228 2.62956 R2 2.65132 -0.00103 0.00017 -0.00230 -0.00195 2.64937 R3 2.05844 -0.00014 -0.00040 -0.00068 -0.00109 2.05735 R4 2.67001 -0.00021 -0.00046 -0.00163 -0.00214 2.66787 R5 2.05847 -0.00013 -0.00033 -0.00082 -0.00115 2.05732 R6 2.64654 0.00054 0.00072 -0.00178 -0.00077 2.64577 R7 2.81351 -0.00051 0.00131 0.00114 0.00306 2.81657 R8 2.66176 0.00026 -0.00123 -0.00255 -0.00390 2.65787 R9 2.84198 -0.00063 0.00290 -0.00007 0.00273 2.84471 R10 2.62878 0.00009 0.00084 0.00012 0.00101 2.62979 R11 2.06037 -0.00016 -0.00015 -0.00101 -0.00116 2.05920 R12 2.05688 -0.00007 -0.00037 -0.00060 -0.00097 2.05591 R13 3.12462 0.00730 -0.01401 0.00854 -0.00594 3.11868 R14 2.68005 0.00313 0.00091 0.00728 0.00755 2.68759 R15 2.78733 -0.00651 0.00280 -0.01014 -0.00734 2.77999 R16 3.42595 0.00459 0.01044 0.02011 0.03071 3.45666 R17 2.10904 -0.00048 0.00217 0.00008 0.00225 2.11129 R18 2.10027 -0.00017 0.00142 0.00110 0.00252 2.10278 R19 2.11295 -0.00015 0.00407 0.00147 0.00553 2.11849 R20 2.09322 0.00018 -0.00229 0.00030 -0.00199 2.09123 A1 2.09302 -0.00009 0.00030 -0.00079 -0.00040 2.09262 A2 2.09841 -0.00004 0.00015 -0.00022 -0.00012 2.09829 A3 2.09173 0.00013 -0.00045 0.00101 0.00051 2.09224 A4 2.10938 0.00030 -0.00064 0.00041 -0.00038 2.10900 A5 2.09046 -0.00042 0.00075 -0.00176 -0.00094 2.08952 A6 2.08330 0.00012 -0.00012 0.00133 0.00129 2.08459 A7 2.07757 -0.00004 -0.00008 -0.00012 -0.00031 2.07726 A8 2.04210 -0.00097 0.00044 -0.00172 -0.00067 2.04142 A9 2.16328 0.00101 -0.00042 0.00177 0.00081 2.16409 A10 2.08995 -0.00065 0.00111 -0.00009 0.00124 2.09120 A11 2.15673 0.00163 -0.00302 0.00036 -0.00399 2.15274 A12 2.03649 -0.00099 0.00197 -0.00024 0.00275 2.03923 A13 2.10742 0.00050 -0.00114 0.00112 -0.00030 2.10712 A14 2.08651 -0.00011 0.00061 0.00023 0.00096 2.08747 A15 2.08926 -0.00040 0.00053 -0.00135 -0.00069 2.08857 A16 2.08873 -0.00002 0.00035 -0.00037 -0.00002 2.08872 A17 2.09361 0.00013 -0.00050 0.00116 0.00062 2.09423 A18 2.10084 -0.00011 0.00016 -0.00080 -0.00068 2.10016 A19 2.14364 0.00166 -0.00860 -0.00319 -0.01667 2.12697 A20 1.88350 0.00455 -0.01837 0.02106 0.00391 1.88741 A21 1.82217 -0.00316 -0.00520 -0.01964 -0.02726 1.79491 A22 2.02797 -0.00254 -0.00833 -0.02006 -0.03111 1.99686 A23 1.92838 0.00081 -0.00226 0.00219 0.00059 1.92897 A24 1.92889 0.00196 0.00853 0.01776 0.02674 1.95563 A25 1.77089 0.00062 0.00170 0.00769 0.01046 1.78135 A26 1.89447 -0.00044 0.00100 -0.00765 -0.00588 1.88859 A27 1.90506 -0.00050 -0.00109 -0.00051 -0.00188 1.90318 A28 2.04741 0.00054 -0.00504 -0.00130 -0.00766 2.03975 A29 1.88823 0.00017 -0.00451 0.00331 -0.00083 1.88740 A30 1.93285 -0.00065 0.00367 -0.00252 0.00130 1.93415 A31 1.86188 0.00046 -0.00501 0.00584 0.00108 1.86296 A32 1.88092 -0.00051 0.00709 -0.00628 0.00120 1.88212 A33 1.84055 -0.00002 0.00471 0.00167 0.00634 1.84689 A34 3.70567 0.00139 -0.02357 0.00143 -0.02335 3.68232 A35 4.34761 -0.00024 0.00079 0.02052 0.02162 4.36923 D1 -0.00298 0.00000 -0.00167 -0.00088 -0.00251 -0.00549 D2 3.12823 -0.00005 -0.00296 -0.00274 -0.00556 3.12267 D3 -3.13697 0.00000 -0.00029 -0.00042 -0.00074 -3.13771 D4 -0.00576 -0.00004 -0.00157 -0.00228 -0.00379 -0.00955 D5 -0.00469 0.00032 -0.00204 0.01601 0.01390 0.00921 D6 3.13630 0.00016 -0.00190 0.00362 0.00166 3.13796 D7 3.12933 0.00032 -0.00342 0.01554 0.01213 3.14146 D8 -0.01286 0.00015 -0.00329 0.00316 -0.00011 -0.01298 D9 -0.00465 -0.00024 -0.00061 -0.01038 -0.01092 -0.01557 D10 3.11454 -0.00032 -0.00471 -0.01347 -0.01790 3.09664 D11 -3.13591 -0.00019 0.00067 -0.00851 -0.00786 3.13942 D12 -0.01672 -0.00027 -0.00344 -0.01161 -0.01484 -0.03155 D13 0.01977 0.00016 0.00654 0.00655 0.01295 0.03273 D14 -3.12762 0.00031 0.01194 0.01284 0.02462 -3.10300 D15 -3.09776 0.00027 0.01094 0.00992 0.02048 -3.07728 D16 0.03803 0.00042 0.01634 0.01621 0.03215 0.07018 D17 3.09574 -0.00048 -0.00667 -0.01826 -0.02526 3.07048 D18 -1.08193 0.00063 -0.02075 -0.00882 -0.02971 -1.11164 D19 0.92715 0.00036 -0.01568 -0.00628 -0.02188 0.90527 D20 -0.06947 -0.00058 -0.01099 -0.02155 -0.03264 -0.10210 D21 2.03605 0.00054 -0.02507 -0.01211 -0.03709 1.99896 D22 -2.23805 0.00027 -0.02000 -0.00957 -0.02926 -2.26731 D23 -0.02780 0.00015 -0.01037 0.00854 -0.00168 -0.02949 D24 3.11304 0.00018 -0.00959 -0.00021 -0.00975 3.10329 D25 3.11920 0.00000 -0.01535 0.00268 -0.01259 3.10661 D26 -0.02314 0.00003 -0.01457 -0.00608 -0.02065 -0.04380 D27 0.35382 0.00018 0.01645 0.02701 0.04254 0.39635 D28 2.35836 -0.00006 0.01152 0.02563 0.03669 2.39505 D29 -1.81445 0.00113 0.01427 0.03816 0.05278 -1.76167 D30 -2.79341 0.00034 0.02169 0.03313 0.05388 -2.73953 D31 -0.78887 0.00009 0.01676 0.03175 0.04803 -0.74083 D32 1.32151 0.00128 0.01951 0.04427 0.06412 1.38563 D33 0.02011 -0.00039 0.00808 -0.01989 -0.01187 0.00825 D34 -3.12088 -0.00022 0.00794 -0.00746 0.00042 -3.12046 D35 -3.12073 -0.00042 0.00730 -0.01112 -0.00380 -3.12453 D36 0.02147 -0.00025 0.00716 0.00131 0.00849 0.02996 D37 -1.30110 0.00123 0.05736 0.08222 0.13927 -1.16183 D38 0.63447 0.00147 0.05657 0.06170 0.11765 0.75212 D39 -0.73384 -0.00162 -0.05805 -0.07335 -0.13088 -0.86472 D40 -2.82568 -0.00173 -0.05203 -0.07095 -0.12271 -2.94838 D41 1.45204 -0.00128 -0.05197 -0.07105 -0.12319 1.32884 D42 -0.21843 0.00028 -0.02106 -0.01100 -0.03150 -0.24994 D43 -2.33771 -0.00067 -0.00743 -0.01906 -0.02620 -2.36391 D44 1.97607 -0.00063 -0.01377 -0.02086 -0.03455 1.94153 Item Value Threshold Converged? Maximum Force 0.007296 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.164767 0.001800 NO RMS Displacement 0.035085 0.001200 NO Predicted change in Energy=-8.002593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.988595 -1.218752 -0.046150 2 6 0 -3.599032 -1.167658 -0.098859 3 6 0 -2.920598 0.070272 -0.117907 4 6 0 -3.667489 1.254384 -0.101973 5 6 0 -5.070753 1.195151 -0.027580 6 6 0 -5.730547 -0.029908 -0.004623 7 1 0 -5.501392 -2.178959 -0.028233 8 1 0 -3.025069 -2.092646 -0.113135 9 1 0 -5.646704 2.118919 0.020836 10 1 0 -6.817164 -0.068062 0.033186 11 8 0 -1.747582 2.654309 -0.744302 12 16 0 -0.554472 1.624038 -0.255799 13 8 0 -0.199393 1.959502 1.131837 14 6 0 -3.047632 2.624588 -0.168389 15 1 0 -3.625457 3.282658 -0.862147 16 1 0 -2.995795 3.108573 0.832247 17 6 0 -1.430836 0.024618 -0.115232 18 1 0 -1.097687 -0.442561 0.847846 19 1 0 -1.056231 -0.638846 -0.917800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391501 0.000000 3 C 2.437898 1.411774 0.000000 4 C 2.804432 2.423011 1.400079 0.000000 5 C 2.415372 2.784584 2.428308 1.406482 0.000000 6 C 1.401987 2.417997 2.814016 2.432096 1.391627 7 H 1.088704 2.155618 3.424555 3.893132 3.401480 8 H 2.150259 1.088688 2.165445 3.408143 3.873210 9 H 3.402593 3.874128 3.412896 2.163283 1.089684 10 H 2.161954 3.403368 3.901947 3.418710 2.156235 11 O 5.098253 4.295567 2.906129 2.461386 3.699499 12 S 5.271324 4.133708 2.834035 3.138660 4.542336 13 O 5.867318 4.780302 3.540622 3.747956 5.065434 14 C 4.307383 3.832754 2.557971 1.505355 2.481156 15 H 4.773541 4.515376 3.371965 2.166455 2.672651 16 H 4.844438 4.417805 3.184293 2.182191 2.950582 17 C 3.769403 2.474443 1.490464 2.552473 3.824503 18 H 4.067047 2.771055 2.125719 3.222680 4.385627 19 H 4.069343 2.723260 2.149079 3.326945 4.502490 6 7 8 9 10 6 C 0.000000 7 H 2.161362 0.000000 8 H 3.403862 2.479281 0.000000 9 H 2.150613 4.300613 4.962681 0.000000 10 H 1.087943 2.488155 4.301202 2.480526 0.000000 11 O 4.859646 6.161519 4.956201 4.009393 5.806586 12 S 5.439704 6.243924 4.465192 5.123696 6.493691 13 O 5.986899 6.825234 5.094537 5.561738 7.008062 14 C 3.777724 5.395798 4.717612 2.654558 4.636848 15 H 4.017443 5.834706 5.460346 2.493870 4.713378 16 H 4.246090 5.914087 5.286519 2.943657 5.033126 17 C 4.301480 4.629552 2.650357 4.709369 5.389169 18 H 4.728677 4.814064 2.713129 5.285706 5.789330 19 H 4.801450 4.787769 2.576304 5.436796 5.866729 11 12 13 14 15 11 O 0.000000 12 S 1.650336 0.000000 13 O 2.529732 1.471105 0.000000 14 C 1.422213 2.687860 3.200843 0.000000 15 H 1.983715 3.542546 4.179071 1.117246 0.000000 16 H 2.061528 3.057409 3.038089 1.112744 1.815971 17 C 2.722376 1.829184 2.610634 3.062140 3.998634 18 H 3.542302 2.404983 2.580211 3.773914 4.815699 19 H 3.369413 2.410529 3.418566 3.895806 4.688520 16 17 18 19 16 H 0.000000 17 C 3.585749 0.000000 18 H 4.026613 1.121055 0.000000 19 H 4.568120 1.106629 1.777006 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 -3.024975 -0.877713 0.022985 2 6 0 -1.766280 -1.457655 -0.102027 3 6 0 -0.599238 -0.663290 -0.091781 4 6 0 -0.724385 0.726066 0.027592 5 6 0 -1.998460 1.303416 0.174533 6 6 0 -3.142957 0.511768 0.167862 7 1 0 -3.918164 -1.500175 0.017445 8 1 0 -1.677003 -2.538548 -0.196588 9 1 0 -2.089244 2.381664 0.303179 10 1 0 -4.126499 0.967121 0.262318 11 8 0 1.606380 1.147205 -0.642181 12 16 0 2.210796 -0.343806 -0.274519 13 8 0 2.712818 -0.306414 1.107771 14 6 0 0.449620 1.667919 0.000822 15 1 0 0.218397 2.564356 -0.624617 16 1 0 0.740118 2.002483 1.021547 17 6 0 0.705905 -1.378571 -0.172145 18 1 0 0.812747 -2.013983 0.745243 19 1 0 0.717953 -2.079988 -1.028005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2957314 0.6996918 0.5768489 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3505933249 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= 0.999977 0.006643 0.000369 0.001430 Ang= 0.78 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) = -0.764294388998E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9978 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 -0.000215658 0.000348546 0.000164813 2 6 0.000055624 0.000001206 0.000397099 3 6 0.002493259 -0.001102864 -0.000285993 4 6 0.002402878 0.003223169 -0.000208499 5 6 -0.000939656 -0.000170593 0.000191357 6 6 -0.000091765 -0.000737427 -0.000716135 7 1 0.000057837 -0.000160265 -0.000215832 8 1 -0.000138122 -0.000230720 -0.000238925 9 1 -0.000256797 0.000092547 -0.000728625 10 1 -0.000163096 0.000090959 0.000704870 11 8 -0.005368095 0.002653919 -0.009011646 12 16 0.004356420 -0.002675115 0.009344432 13 8 0.001420445 -0.001620043 -0.002708521 14 6 -0.004540014 0.001596338 0.002309542 15 1 0.001854715 0.000100936 0.001501642 16 1 0.000193954 -0.001862699 -0.000747027 17 6 -0.000696182 -0.000729319 0.003128267 18 1 -0.000307717 0.000515222 -0.002596411 19 1 -0.000118031 0.000666203 -0.000284406 ------------------------------------------------------------------- Cartesian Forces: Max 0.009344432 RMS 0.002393853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008583727 RMS 0.001248661 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.08D-03 DEPred=-8.00D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 3.9735D+00 1.0106D+00 Trust test= 1.35D+00 RLast= 3.37D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.01828 0.01844 0.01884 0.01938 Eigenvalues --- 0.02022 0.02069 0.02100 0.02180 0.02249 Eigenvalues --- 0.03478 0.05295 0.06768 0.07972 0.08368 Eigenvalues --- 0.10206 0.10878 0.12229 0.13388 0.13516 Eigenvalues --- 0.15987 0.16000 0.16000 0.16009 0.18305 Eigenvalues --- 0.19890 0.22000 0.22511 0.23293 0.24293 Eigenvalues --- 0.24795 0.33648 0.33671 0.33685 0.33698 Eigenvalues --- 0.37030 0.37240 0.37420 0.38026 0.38672 Eigenvalues --- 0.40049 0.40629 0.41937 0.42852 0.44519 Eigenvalues --- 0.45925 0.46888 0.49369 0.64429 0.80936 Eigenvalues --- 0.87254 RFO step: Lambda=-8.70334400D-04 EMin= 4.76978796D-03 Quartic linear search produced a step of 0.69129. Iteration 1 RMS(Cart)= 0.03506733 RMS(Int)= 0.00198684 Iteration 2 RMS(Cart)= 0.00178327 RMS(Int)= 0.00093693 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00093690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 0.00008 0.00158 0.00018 0.00192 2.63147 R2 2.64937 -0.00030 -0.00135 -0.00033 -0.00143 2.64794 R3 2.05735 0.00011 -0.00075 0.00027 -0.00048 2.05688 R4 2.66787 0.00039 -0.00148 0.00023 -0.00134 2.66653 R5 2.05732 0.00013 -0.00079 0.00029 -0.00050 2.05682 R6 2.64577 0.00180 -0.00053 0.00461 0.00434 2.65011 R7 2.81657 -0.00151 0.00211 -0.00366 -0.00074 2.81582 R8 2.65787 0.00152 -0.00270 0.00342 0.00057 2.65843 R9 2.84471 -0.00179 0.00189 -0.00298 -0.00135 2.84336 R10 2.62979 0.00045 0.00070 0.00137 0.00215 2.63195 R11 2.05920 0.00018 -0.00081 0.00056 -0.00024 2.05896 R12 2.05591 0.00018 -0.00067 0.00052 -0.00015 2.05577 R13 3.11868 0.00858 -0.00411 0.01259 0.00794 3.12662 R14 2.68759 0.00186 0.00522 0.00503 0.00939 2.69698 R15 2.77999 -0.00258 -0.00508 -0.00564 -0.01071 2.76927 R16 3.45666 -0.00076 0.02123 0.00299 0.02454 3.48120 R17 2.11129 -0.00183 0.00155 -0.00557 -0.00401 2.10727 R18 2.10278 -0.00147 0.00174 -0.00381 -0.00207 2.10071 R19 2.11849 -0.00254 0.00383 -0.00768 -0.00386 2.11463 R20 2.09123 -0.00023 -0.00138 -0.00003 -0.00140 2.08982 A1 2.09262 0.00024 -0.00028 0.00065 0.00051 2.09313 A2 2.09829 -0.00026 -0.00008 -0.00154 -0.00170 2.09659 A3 2.09224 0.00002 0.00035 0.00093 0.00121 2.09345 A4 2.10900 0.00038 -0.00026 0.00075 0.00028 2.10928 A5 2.08952 -0.00043 -0.00065 -0.00187 -0.00242 2.08710 A6 2.08459 0.00005 0.00089 0.00119 0.00217 2.08676 A7 2.07726 -0.00019 -0.00021 0.00001 -0.00033 2.07693 A8 2.04142 -0.00063 -0.00047 -0.00026 0.00012 2.04154 A9 2.16409 0.00082 0.00056 0.00020 0.00002 2.16411 A10 2.09120 -0.00073 0.00086 -0.00200 -0.00075 2.09045 A11 2.15274 0.00080 -0.00276 -0.00154 -0.00622 2.14652 A12 2.03923 -0.00008 0.00190 0.00355 0.00693 2.04616 A13 2.10712 0.00025 -0.00021 0.00065 0.00007 2.10719 A14 2.08747 0.00002 0.00066 0.00057 0.00139 2.08885 A15 2.08857 -0.00027 -0.00048 -0.00110 -0.00142 2.08715 A16 2.08872 0.00004 -0.00001 -0.00005 -0.00002 2.08870 A17 2.09423 0.00008 0.00043 0.00099 0.00136 2.09560 A18 2.10016 -0.00012 -0.00047 -0.00077 -0.00129 2.09887 A19 2.12697 -0.00050 -0.01152 -0.01355 -0.03108 2.09589 A20 1.88741 0.00375 0.00270 0.01673 0.02083 1.90824 A21 1.79491 -0.00153 -0.01885 -0.00804 -0.02970 1.76522 A22 1.99686 -0.00135 -0.02151 -0.01337 -0.03848 1.95838 A23 1.92897 0.00145 0.00041 0.01575 0.01705 1.94602 A24 1.95563 -0.00037 0.01849 -0.00418 0.01463 1.97026 A25 1.78135 -0.00077 0.00723 -0.00628 0.00265 1.78400 A26 1.88859 0.00108 -0.00406 0.00569 0.00255 1.89114 A27 1.90318 -0.00003 -0.00130 0.00282 0.00097 1.90415 A28 2.03975 0.00075 -0.00529 -0.00099 -0.00773 2.03202 A29 1.88740 0.00025 -0.00057 0.00670 0.00673 1.89413 A30 1.93415 -0.00025 0.00090 -0.00252 -0.00158 1.93258 A31 1.86296 -0.00005 0.00075 0.00675 0.00794 1.87090 A32 1.88212 -0.00070 0.00083 -0.00945 -0.00823 1.87389 A33 1.84689 -0.00007 0.00438 0.00008 0.00438 1.85127 A34 3.68232 0.00222 -0.01614 0.00868 -0.00887 3.67345 A35 4.36923 -0.00160 0.01495 -0.02821 -0.01276 4.35647 D1 -0.00549 0.00003 -0.00173 0.00193 0.00027 -0.00522 D2 3.12267 0.00006 -0.00385 0.00766 0.00397 3.12664 D3 -3.13771 -0.00001 -0.00051 -0.00286 -0.00338 -3.14109 D4 -0.00955 0.00001 -0.00262 0.00287 0.00032 -0.00923 D5 0.00921 0.00008 0.00961 -0.00327 0.00627 0.01548 D6 3.13796 0.00022 0.00115 0.01191 0.01300 -3.13223 D7 3.14146 0.00012 0.00839 0.00149 0.00990 -3.13183 D8 -0.01298 0.00026 -0.00008 0.01667 0.01663 0.00365 D9 -0.01557 -0.00012 -0.00755 -0.00018 -0.00765 -0.02322 D10 3.09664 -0.00021 -0.01237 -0.00200 -0.01402 3.08263 D11 3.13942 -0.00014 -0.00543 -0.00587 -0.01132 3.12809 D12 -0.03155 -0.00023 -0.01026 -0.00769 -0.01769 -0.04924 D13 0.03273 0.00008 0.00895 -0.00029 0.00849 0.04121 D14 -3.10300 0.00019 0.01702 -0.00298 0.01389 -3.08911 D15 -3.07728 0.00020 0.01416 0.00168 0.01532 -3.06196 D16 0.07018 0.00031 0.02222 -0.00101 0.02072 0.09090 D17 3.07048 -0.00020 -0.01746 -0.01151 -0.02925 3.04123 D18 -1.11164 0.00045 -0.02054 0.00189 -0.01887 -1.13052 D19 0.90527 0.00038 -0.01513 0.00449 -0.01056 0.89471 D20 -0.10210 -0.00031 -0.02256 -0.01344 -0.03597 -0.13807 D21 1.99896 0.00034 -0.02564 -0.00004 -0.02559 1.97337 D22 -2.26731 0.00027 -0.02023 0.00256 -0.01728 -2.28459 D23 -0.02949 0.00003 -0.00116 -0.00109 -0.00207 -0.03156 D24 3.10329 0.00029 -0.00674 0.01443 0.00778 3.11107 D25 3.10661 -0.00008 -0.00870 0.00141 -0.00721 3.09940 D26 -0.04380 0.00018 -0.01428 0.01693 0.00264 -0.04116 D27 0.39635 0.00077 0.02941 0.03510 0.06337 0.45972 D28 2.39505 -0.00006 0.02536 0.02946 0.05401 2.44906 D29 -1.76167 0.00068 0.03648 0.04136 0.07834 -1.68333 D30 -2.73953 0.00089 0.03725 0.03250 0.06866 -2.67087 D31 -0.74083 0.00006 0.03321 0.02687 0.05930 -0.68153 D32 1.38563 0.00080 0.04433 0.03876 0.08364 1.46927 D33 0.00825 -0.00010 -0.00820 0.00290 -0.00536 0.00288 D34 -3.12046 -0.00025 0.00029 -0.01236 -0.01213 -3.13259 D35 -3.12453 -0.00036 -0.00262 -0.01264 -0.01522 -3.13975 D36 0.02996 -0.00051 0.00587 -0.02789 -0.02198 0.00797 D37 -1.16183 -0.00062 0.09628 0.00963 0.10540 -1.05643 D38 0.75212 0.00099 0.08133 0.03784 0.11816 0.87028 D39 -0.86472 -0.00097 -0.09048 -0.05440 -0.14399 -1.00871 D40 -2.94838 -0.00156 -0.08483 -0.06269 -0.14711 -3.09549 D41 1.32884 -0.00159 -0.08516 -0.06516 -0.15044 1.17841 D42 -0.24994 -0.00007 -0.02178 -0.00339 -0.02456 -0.27450 D43 -2.36391 -0.00085 -0.01811 -0.01667 -0.03433 -2.39824 D44 1.94153 -0.00043 -0.02388 -0.01561 -0.03930 1.90223 Item Value Threshold Converged? Maximum Force 0.008584 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.173998 0.001800 NO RMS Displacement 0.035665 0.001200 NO Predicted change in Energy=-7.064286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.991980 -1.219973 -0.061225 2 6 0 -3.601244 -1.169288 -0.110075 3 6 0 -2.921849 0.067450 -0.113126 4 6 0 -3.669366 1.253847 -0.094534 5 6 0 -5.073054 1.194051 -0.022986 6 6 0 -5.733376 -0.032142 -0.007972 7 1 0 -5.503889 -2.180532 -0.058949 8 1 0 -3.030429 -2.095624 -0.137174 9 1 0 -5.650886 2.116750 0.020226 10 1 0 -6.819591 -0.069233 0.039062 11 8 0 -1.776995 2.599014 -0.824911 12 16 0 -0.558800 1.633357 -0.258346 13 8 0 -0.223856 2.028847 1.112385 14 6 0 -3.040845 2.619247 -0.162250 15 1 0 -3.633652 3.310560 -0.805806 16 1 0 -2.903720 3.082219 0.839058 17 6 0 -1.432715 0.020552 -0.088847 18 1 0 -1.107018 -0.431810 0.881453 19 1 0 -1.049164 -0.647673 -0.882162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392516 0.000000 3 C 2.438360 1.411067 0.000000 4 C 2.805388 2.424142 1.402378 0.000000 5 C 2.415688 2.785530 2.430028 1.406781 0.000000 6 C 1.401231 2.418577 2.815255 2.433392 1.392767 7 H 1.088452 2.155292 3.423929 3.893802 3.402164 8 H 2.149469 1.088422 2.165931 3.410134 3.873928 9 H 3.402134 3.875056 3.415415 2.164300 1.089556 10 H 2.162041 3.404426 3.903106 3.419401 2.156416 11 O 5.050150 4.247232 2.868126 2.433926 3.671649 12 S 5.275740 4.139235 2.838512 3.137910 4.541681 13 O 5.887886 4.809286 3.553607 3.732133 5.049819 14 C 4.307754 3.830113 2.555042 1.504640 2.486051 15 H 4.788025 4.533666 3.391788 2.176523 2.676620 16 H 4.866230 4.411656 3.161615 2.191062 3.002384 17 C 3.769354 2.473598 1.490070 2.554144 3.825376 18 H 4.074651 2.783553 2.128864 3.218636 4.380740 19 H 4.067833 2.716858 2.147037 3.331905 4.507973 6 7 8 9 10 6 C 0.000000 7 H 2.161213 0.000000 8 H 3.403024 2.476153 0.000000 9 H 2.150659 4.300524 4.963433 0.000000 10 H 1.087865 2.489630 4.300589 2.478860 0.000000 11 O 4.821133 6.109051 4.907516 3.994230 5.770075 12 S 5.441765 6.248152 4.475369 5.122559 6.494979 13 O 5.988129 6.853440 5.142909 5.536533 7.004118 14 C 3.781982 5.395844 4.714949 2.664229 4.641914 15 H 4.027286 5.848732 5.480672 2.485306 4.720912 16 H 4.292279 5.938336 5.270592 3.024821 5.089763 17 C 4.301744 4.628187 2.652023 4.711572 5.389142 18 H 4.728002 4.824403 2.739596 5.280494 5.785722 19 H 4.804678 4.782459 2.564563 5.443546 5.872059 11 12 13 14 15 11 O 0.000000 12 S 1.654536 0.000000 13 O 2.547636 1.465436 0.000000 14 C 1.427181 2.672407 3.147808 0.000000 15 H 1.988425 3.545057 4.116910 1.115122 0.000000 16 H 2.066831 2.966840 2.892399 1.111649 1.813978 17 C 2.703477 1.842172 2.633923 3.056908 4.022723 18 H 3.542096 2.421693 2.624526 3.760047 4.820379 19 H 3.327761 2.415098 3.438475 3.893306 4.727897 16 17 18 19 16 H 0.000000 17 C 3.521174 0.000000 18 H 3.946940 1.119014 0.000000 19 H 4.507113 1.105886 1.777718 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 -3.028768 -0.866049 0.014135 2 6 0 -1.771831 -1.453480 -0.104757 3 6 0 -0.600316 -0.667339 -0.079329 4 6 0 -0.718319 0.724980 0.039769 5 6 0 -1.990427 1.308666 0.181503 6 6 0 -3.139889 0.522318 0.167553 7 1 0 -3.924669 -1.483837 -0.006534 8 1 0 -1.691384 -2.533848 -0.209624 9 1 0 -2.078409 2.387888 0.302619 10 1 0 -4.120252 0.982713 0.269398 11 8 0 1.563419 1.103664 -0.718035 12 16 0 2.214064 -0.349096 -0.266772 13 8 0 2.724374 -0.247557 1.103183 14 6 0 0.465687 1.652982 0.010032 15 1 0 0.242451 2.581989 -0.564952 16 1 0 0.822978 1.930657 1.025416 17 6 0 0.700797 -1.391395 -0.135494 18 1 0 0.804131 -2.009313 0.791703 19 1 0 0.716184 -2.103650 -0.981330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3078611 0.6992275 0.5788254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5249571909 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= 0.999982 0.005900 -0.001087 0.000563 Ang= 0.69 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) = -0.772810103358E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 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 0.000223304 0.000438879 -0.000075230 2 6 -0.000585950 0.000117979 0.000084127 3 6 0.001764042 -0.000339067 0.000760079 4 6 -0.000227176 0.002320508 0.000630626 5 6 -0.000099488 -0.000572507 -0.000642139 6 6 0.000259036 -0.000159111 -0.000051919 7 1 -0.000068196 -0.000219739 -0.000013240 8 1 0.000085046 -0.000203831 -0.000032909 9 1 -0.000040814 0.000135085 -0.000319497 10 1 -0.000165244 0.000018499 0.000268802 11 8 -0.004628186 0.004823513 -0.006146799 12 16 0.001998870 -0.007895059 0.002667421 13 8 0.000650185 -0.000569529 0.001048948 14 6 -0.001051082 0.000263407 0.000731747 15 1 0.001322221 -0.000477881 0.001244212 16 1 -0.000859000 -0.001948022 -0.000426488 17 6 0.001518753 0.002816252 0.003121257 18 1 -0.000351003 0.000906309 -0.002648601 19 1 0.000254682 0.000544315 -0.000200398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007895059 RMS 0.001907835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007229915 RMS 0.001083687 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.52D-04 DEPred=-7.06D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.9735D+00 1.0996D+00 Trust test= 1.21D+00 RLast= 3.67D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.01765 0.01842 0.01905 0.01938 Eigenvalues --- 0.02011 0.02074 0.02101 0.02181 0.02246 Eigenvalues --- 0.03506 0.05040 0.06885 0.07956 0.08344 Eigenvalues --- 0.10257 0.10907 0.12175 0.13293 0.13573 Eigenvalues --- 0.15924 0.16000 0.16001 0.16014 0.16779 Eigenvalues --- 0.20089 0.21999 0.22527 0.23300 0.24268 Eigenvalues --- 0.24777 0.33649 0.33671 0.33686 0.33697 Eigenvalues --- 0.37000 0.37238 0.37409 0.37678 0.38465 Eigenvalues --- 0.40088 0.40467 0.41672 0.42866 0.44067 Eigenvalues --- 0.45187 0.45950 0.49406 0.62263 0.81798 Eigenvalues --- 0.86326 RFO step: Lambda=-3.83988290D-04 EMin= 5.11770155D-03 Quartic linear search produced a step of 0.27881. Iteration 1 RMS(Cart)= 0.01686927 RMS(Int)= 0.00034812 Iteration 2 RMS(Cart)= 0.00029200 RMS(Int)= 0.00023461 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63147 -0.00024 0.00054 -0.00031 0.00027 2.63175 R2 2.64794 -0.00026 -0.00040 -0.00089 -0.00121 2.64673 R3 2.05688 0.00023 -0.00013 0.00058 0.00045 2.05733 R4 2.66653 0.00023 -0.00037 0.00020 -0.00019 2.66634 R5 2.05682 0.00022 -0.00014 0.00060 0.00045 2.05727 R6 2.65011 0.00085 0.00121 0.00059 0.00182 2.65193 R7 2.81582 -0.00064 -0.00021 -0.00164 -0.00163 2.81419 R8 2.65843 0.00010 0.00016 -0.00045 -0.00034 2.65809 R9 2.84336 -0.00155 -0.00038 -0.00286 -0.00336 2.84000 R10 2.63195 -0.00010 0.00060 -0.00045 0.00017 2.63212 R11 2.05896 0.00012 -0.00007 0.00018 0.00011 2.05907 R12 2.05577 0.00018 -0.00004 0.00040 0.00036 2.05612 R13 3.12662 0.00723 0.00221 0.01456 0.01667 3.14329 R14 2.69698 0.00114 0.00262 0.00436 0.00674 2.70372 R15 2.76927 0.00098 -0.00299 -0.00072 -0.00371 2.76556 R16 3.48120 -0.00472 0.00684 -0.00522 0.00176 3.48296 R17 2.10727 -0.00172 -0.00112 -0.00442 -0.00554 2.10173 R18 2.10071 -0.00130 -0.00058 -0.00246 -0.00303 2.09768 R19 2.11463 -0.00277 -0.00108 -0.00717 -0.00825 2.10638 R20 2.08982 -0.00010 -0.00039 0.00167 0.00128 2.09110 A1 2.09313 0.00013 0.00014 -0.00013 0.00004 2.09317 A2 2.09659 -0.00011 -0.00047 -0.00024 -0.00073 2.09586 A3 2.09345 -0.00002 0.00034 0.00038 0.00070 2.09414 A4 2.10928 0.00021 0.00008 0.00064 0.00066 2.10995 A5 2.08710 -0.00014 -0.00067 -0.00061 -0.00126 2.08584 A6 2.08676 -0.00007 0.00061 -0.00003 0.00060 2.08736 A7 2.07693 -0.00037 -0.00009 -0.00055 -0.00068 2.07625 A8 2.04154 -0.00023 0.00003 0.00035 0.00063 2.04218 A9 2.16411 0.00061 0.00000 0.00045 0.00022 2.16433 A10 2.09045 -0.00013 -0.00021 -0.00048 -0.00057 2.08988 A11 2.14652 -0.00027 -0.00173 -0.00142 -0.00373 2.14279 A12 2.04616 0.00039 0.00193 0.00194 0.00432 2.05048 A13 2.10719 0.00015 0.00002 0.00105 0.00093 2.10812 A14 2.08885 -0.00013 0.00039 -0.00102 -0.00058 2.08828 A15 2.08715 -0.00003 -0.00040 -0.00002 -0.00036 2.08679 A16 2.08870 0.00000 -0.00001 -0.00030 -0.00031 2.08839 A17 2.09560 0.00003 0.00038 0.00046 0.00084 2.09644 A18 2.09887 -0.00003 -0.00036 -0.00016 -0.00052 2.09835 A19 2.09589 -0.00192 -0.00867 -0.00555 -0.01560 2.08029 A20 1.90824 0.00119 0.00581 0.00847 0.01457 1.92281 A21 1.76522 0.00011 -0.00828 0.00213 -0.00675 1.75847 A22 1.95838 0.00027 -0.01073 0.00183 -0.00994 1.94844 A23 1.94602 0.00099 0.00475 0.00750 0.01255 1.95857 A24 1.97026 -0.00196 0.00408 -0.01231 -0.00814 1.96211 A25 1.78400 -0.00100 0.00074 -0.00196 -0.00072 1.78328 A26 1.89114 0.00155 0.00071 0.00534 0.00625 1.89740 A27 1.90415 0.00029 0.00027 0.00074 0.00088 1.90504 A28 2.03202 0.00089 -0.00216 0.00389 0.00138 2.03340 A29 1.89413 0.00020 0.00188 0.00622 0.00815 1.90228 A30 1.93258 0.00008 -0.00044 -0.00310 -0.00353 1.92905 A31 1.87090 -0.00037 0.00221 0.00424 0.00652 1.87742 A32 1.87389 -0.00082 -0.00229 -0.00953 -0.01178 1.86211 A33 1.85127 -0.00008 0.00122 -0.00205 -0.00083 1.85044 A34 3.67345 0.00130 -0.00247 0.01060 0.00783 3.68128 A35 4.35647 0.00066 -0.00356 0.00189 -0.00150 4.35497 D1 -0.00522 0.00005 0.00007 0.00312 0.00320 -0.00202 D2 3.12664 -0.00002 0.00111 0.00288 0.00403 3.13066 D3 -3.14109 0.00007 -0.00094 0.00238 0.00143 -3.13966 D4 -0.00923 0.00001 0.00009 0.00215 0.00226 -0.00697 D5 0.01548 0.00007 0.00175 0.00307 0.00480 0.02028 D6 -3.13223 0.00009 0.00362 0.00278 0.00639 -3.12584 D7 -3.13183 0.00005 0.00276 0.00380 0.00656 -3.12527 D8 0.00365 0.00006 0.00464 0.00351 0.00815 0.01180 D9 -0.02322 -0.00010 -0.00213 -0.00108 -0.00319 -0.02642 D10 3.08263 -0.00010 -0.00391 0.00635 0.00252 3.08514 D11 3.12809 -0.00003 -0.00316 -0.00085 -0.00401 3.12409 D12 -0.04924 -0.00003 -0.00493 0.00659 0.00170 -0.04754 D13 0.04121 0.00003 0.00237 -0.00707 -0.00475 0.03646 D14 -3.08911 0.00002 0.00387 -0.01183 -0.00798 -3.09709 D15 -3.06196 0.00005 0.00427 -0.01506 -0.01089 -3.07285 D16 0.09090 0.00004 0.00578 -0.01981 -0.01413 0.07678 D17 3.04123 -0.00008 -0.00816 -0.00542 -0.01364 3.02759 D18 -1.13052 0.00021 -0.00526 0.00769 0.00238 -1.12814 D19 0.89471 0.00028 -0.00294 0.00712 0.00417 0.89888 D20 -0.13807 -0.00010 -0.01003 0.00240 -0.00763 -0.14570 D21 1.97337 0.00019 -0.00714 0.01550 0.00839 1.98176 D22 -2.28459 0.00026 -0.00482 0.01494 0.01018 -2.27441 D23 -0.03156 0.00007 -0.00058 0.01336 0.01282 -0.01874 D24 3.11107 0.00011 0.00217 0.01026 0.01245 3.12351 D25 3.09940 0.00008 -0.00201 0.01782 0.01584 3.11524 D26 -0.04116 0.00012 0.00074 0.01472 0.01546 -0.02570 D27 0.45972 0.00105 0.01767 0.02347 0.04093 0.50066 D28 2.44906 0.00060 0.01506 0.02683 0.04166 2.49073 D29 -1.68333 0.00027 0.02184 0.02432 0.04627 -1.63706 D30 -2.67087 0.00104 0.01914 0.01885 0.03780 -2.63307 D31 -0.68153 0.00059 0.01653 0.02221 0.03853 -0.64300 D32 1.46927 0.00026 0.02332 0.01970 0.04313 1.51240 D33 0.00288 -0.00013 -0.00150 -0.01132 -0.01283 -0.00995 D34 -3.13259 -0.00014 -0.00338 -0.01103 -0.01443 3.13617 D35 -3.13975 -0.00017 -0.00424 -0.00822 -0.01245 3.13098 D36 0.00797 -0.00018 -0.00613 -0.00793 -0.01405 -0.00608 D37 -1.05643 0.00012 0.02939 -0.01044 0.01878 -1.03765 D38 0.87028 -0.00054 0.03294 -0.01233 0.02029 0.89057 D39 -1.00871 0.00044 -0.04015 -0.00314 -0.04300 -1.05171 D40 -3.09549 -0.00028 -0.04102 -0.01173 -0.05261 3.13508 D41 1.17841 -0.00075 -0.04194 -0.01375 -0.05575 1.12266 D42 -0.27450 -0.00009 -0.00685 0.00949 0.00268 -0.27182 D43 -2.39824 -0.00067 -0.00957 -0.00451 -0.01405 -2.41229 D44 1.90223 -0.00002 -0.01096 0.00035 -0.01057 1.89165 Item Value Threshold Converged? Maximum Force 0.007230 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.078406 0.001800 NO RMS Displacement 0.016904 0.001200 NO Predicted change in Energy=-2.520164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.993066 -1.220395 -0.060110 2 6 0 -3.602064 -1.168007 -0.103427 3 6 0 -2.923449 0.069045 -0.105315 4 6 0 -3.673099 1.255338 -0.095130 5 6 0 -5.077190 1.193040 -0.038775 6 6 0 -5.735998 -0.033935 -0.015227 7 1 0 -5.503135 -2.182199 -0.057377 8 1 0 -3.031043 -2.094574 -0.127827 9 1 0 -5.657091 2.115186 -0.013835 10 1 0 -6.822311 -0.071520 0.033500 11 8 0 -1.791482 2.590552 -0.848821 12 16 0 -0.559921 1.634834 -0.268640 13 8 0 -0.208050 2.037115 1.093751 14 6 0 -3.041026 2.617614 -0.152438 15 1 0 -3.635135 3.331479 -0.764315 16 1 0 -2.877262 3.051133 0.856244 17 6 0 -1.435168 0.024002 -0.078364 18 1 0 -1.103297 -0.427461 0.885215 19 1 0 -1.052640 -0.641627 -0.875288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392661 0.000000 3 C 2.438854 1.410964 0.000000 4 C 2.805849 2.424400 1.403342 0.000000 5 C 2.414994 2.784729 2.430307 1.406602 0.000000 6 C 1.400589 2.418175 2.815876 2.433960 1.392857 7 H 1.088690 2.155174 3.424205 3.894498 3.402060 8 H 2.149025 1.088663 2.166409 3.411042 3.873377 9 H 3.401349 3.874341 3.415825 2.163832 1.089615 10 H 2.162132 3.404559 3.903864 3.419742 2.156336 11 O 5.039396 4.237993 2.862193 2.427206 3.661297 12 S 5.277175 4.139788 2.839829 3.141019 4.544638 13 O 5.902469 4.819271 3.561523 3.745821 5.069872 14 C 4.306889 3.827282 2.551715 1.502863 2.487628 15 H 4.802024 4.547883 3.403566 2.181654 2.679339 16 H 4.854099 4.387191 3.133620 2.182510 3.015502 17 C 3.769283 2.473248 1.489207 2.554370 3.825251 18 H 4.080770 2.787411 2.130873 3.224402 4.389944 19 H 4.065273 2.715219 2.144258 3.327751 4.501418 6 7 8 9 10 6 C 0.000000 7 H 2.161259 0.000000 8 H 3.402307 2.474647 0.000000 9 H 2.150570 4.300363 4.962983 0.000000 10 H 1.088054 2.490673 4.300289 2.478239 0.000000 11 O 4.810616 6.097697 4.899668 3.983227 5.759719 12 S 5.444335 6.248978 4.476019 5.126090 6.497727 13 O 6.006438 6.867724 5.150960 5.561015 7.022743 14 C 3.783175 5.395296 4.712262 2.667477 4.643719 15 H 4.037422 5.864285 5.496553 2.476064 4.730223 16 H 4.295286 5.926017 5.241215 3.059490 5.098164 17 C 4.301685 4.627756 2.652853 4.711884 5.389151 18 H 4.735776 4.829716 2.742576 5.292483 5.793033 19 H 4.800296 4.780089 2.565898 5.435356 5.868562 11 12 13 14 15 11 O 0.000000 12 S 1.663355 0.000000 13 O 2.566542 1.463473 0.000000 14 C 1.430749 2.671187 3.148924 0.000000 15 H 1.988761 3.547005 4.107640 1.112189 0.000000 16 H 2.073234 2.939615 2.865194 1.110043 1.810850 17 C 2.703284 1.843105 2.632925 3.051408 4.031103 18 H 3.548082 2.424809 2.630416 3.755529 4.822944 19 H 3.315656 2.406879 3.430176 3.885723 4.739955 16 17 18 19 16 H 0.000000 17 C 3.480898 0.000000 18 H 3.904921 1.114649 0.000000 19 H 4.468101 1.106562 1.774206 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 -3.028524 -0.869186 0.011913 2 6 0 -1.769919 -1.454285 -0.102442 3 6 0 -0.599476 -0.666962 -0.070776 4 6 0 -0.720661 0.726238 0.046172 5 6 0 -1.995160 1.307553 0.173665 6 6 0 -3.142920 0.518511 0.163107 7 1 0 -3.922924 -1.489433 -0.012381 8 1 0 -1.688500 -2.534617 -0.209408 9 1 0 -2.086482 2.387977 0.281394 10 1 0 -4.123989 0.977289 0.267454 11 8 0 1.547159 1.107630 -0.730273 12 16 0 2.214911 -0.345029 -0.271319 13 8 0 2.741404 -0.250416 1.090887 14 6 0 0.464721 1.649964 0.032121 15 1 0 0.251478 2.599641 -0.506030 16 1 0 0.830856 1.884470 1.053467 17 6 0 0.702333 -1.388079 -0.125749 18 1 0 0.810654 -2.011622 0.791804 19 1 0 0.719452 -2.093467 -0.978165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3122914 0.6981722 0.5781376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4824533682 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= 0.999999 -0.001123 -0.000598 -0.000626 Ang= -0.16 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) = -0.776201655132E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 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 0.000294487 0.000073042 -0.000014072 2 6 -0.000335184 0.000037642 0.000014538 3 6 0.000749903 -0.000178950 0.000887906 4 6 -0.001055557 0.000783678 0.000223563 5 6 0.000087208 -0.000181431 -0.000320010 6 6 -0.000025329 0.000044766 -0.000142957 7 1 -0.000054772 -0.000115621 0.000088942 8 1 0.000112696 -0.000065362 0.000048055 9 1 -0.000029056 0.000127584 -0.000078689 10 1 -0.000092333 -0.000015773 -0.000031936 11 8 -0.003445395 0.003644561 -0.002419795 12 16 0.000009302 -0.007321512 -0.000119925 13 8 0.000158729 0.000616279 0.001970555 14 6 0.001611421 -0.000222665 -0.000209570 15 1 0.000403907 -0.000298319 0.000622685 16 1 -0.000423036 -0.000934004 0.000030777 17 6 0.001981571 0.003427551 0.000607510 18 1 -0.000142930 0.000584015 -0.001004919 19 1 0.000194369 -0.000005481 -0.000152659 ------------------------------------------------------------------- Cartesian Forces: Max 0.007321512 RMS 0.001416597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004503360 RMS 0.000730777 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -3.39D-04 DEPred=-2.52D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.9735D+00 4.5944D-01 Trust test= 1.35D+00 RLast= 1.53D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01499 0.01852 0.01883 0.01938 Eigenvalues --- 0.02045 0.02077 0.02101 0.02192 0.02242 Eigenvalues --- 0.03418 0.05065 0.06994 0.07996 0.08336 Eigenvalues --- 0.10210 0.10995 0.12346 0.13360 0.13632 Eigenvalues --- 0.15985 0.16001 0.16002 0.16019 0.17318 Eigenvalues --- 0.20987 0.21999 0.22617 0.22915 0.24284 Eigenvalues --- 0.24752 0.33642 0.33666 0.33681 0.33688 Eigenvalues --- 0.35872 0.37112 0.37246 0.37505 0.38382 Eigenvalues --- 0.40082 0.40428 0.41970 0.42880 0.43887 Eigenvalues --- 0.45045 0.45963 0.49396 0.59645 0.80896 Eigenvalues --- 0.82315 RFO step: Lambda=-1.46918577D-04 EMin= 4.82443065D-03 Quartic linear search produced a step of 0.68027. Iteration 1 RMS(Cart)= 0.01995903 RMS(Int)= 0.00030672 Iteration 2 RMS(Cart)= 0.00033904 RMS(Int)= 0.00010831 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 -0.00012 0.00019 -0.00014 0.00008 2.63183 R2 2.64673 0.00015 -0.00082 0.00063 -0.00015 2.64658 R3 2.05733 0.00013 0.00031 0.00027 0.00058 2.05790 R4 2.66634 0.00003 -0.00013 -0.00016 -0.00030 2.66604 R5 2.05727 0.00011 0.00031 0.00023 0.00054 2.05782 R6 2.65193 0.00042 0.00124 0.00089 0.00207 2.65400 R7 2.81419 -0.00006 -0.00111 -0.00014 -0.00116 2.81304 R8 2.65809 -0.00008 -0.00023 0.00014 -0.00012 2.65797 R9 2.84000 -0.00030 -0.00228 0.00035 -0.00204 2.83796 R10 2.63212 0.00005 0.00012 0.00039 0.00052 2.63263 R11 2.05907 0.00012 0.00008 0.00041 0.00049 2.05956 R12 2.05612 0.00009 0.00024 0.00021 0.00045 2.05657 R13 3.14329 0.00376 0.01134 0.00211 0.01344 3.15672 R14 2.70372 -0.00061 0.00459 -0.00188 0.00261 2.70633 R15 2.76556 0.00204 -0.00252 0.00371 0.00119 2.76675 R16 3.48296 -0.00450 0.00120 -0.00578 -0.00447 3.47849 R17 2.10173 -0.00075 -0.00377 -0.00112 -0.00489 2.09684 R18 2.09768 -0.00040 -0.00206 -0.00023 -0.00230 2.09538 R19 2.10638 -0.00115 -0.00561 -0.00140 -0.00701 2.09937 R20 2.09110 0.00018 0.00087 0.00070 0.00157 2.09267 A1 2.09317 0.00009 0.00003 0.00043 0.00047 2.09364 A2 2.09586 -0.00005 -0.00050 -0.00012 -0.00062 2.09524 A3 2.09414 -0.00004 0.00047 -0.00031 0.00016 2.09430 A4 2.10995 0.00004 0.00045 -0.00015 0.00026 2.11021 A5 2.08584 0.00004 -0.00086 0.00063 -0.00020 2.08564 A6 2.08736 -0.00008 0.00041 -0.00047 -0.00004 2.08732 A7 2.07625 -0.00016 -0.00046 -0.00007 -0.00055 2.07570 A8 2.04218 -0.00001 0.00043 0.00092 0.00152 2.04370 A9 2.16433 0.00017 0.00015 -0.00073 -0.00077 2.16356 A10 2.08988 0.00012 -0.00039 0.00055 0.00023 2.09011 A11 2.14279 -0.00058 -0.00254 -0.00300 -0.00592 2.13688 A12 2.05048 0.00047 0.00294 0.00247 0.00571 2.05619 A13 2.10812 -0.00007 0.00064 -0.00056 -0.00002 2.10810 A14 2.08828 -0.00001 -0.00039 0.00008 -0.00027 2.08800 A15 2.08679 0.00008 -0.00024 0.00048 0.00029 2.08708 A16 2.08839 -0.00001 -0.00021 0.00006 -0.00016 2.08823 A17 2.09644 -0.00001 0.00057 -0.00021 0.00037 2.09680 A18 2.09835 0.00002 -0.00036 0.00016 -0.00020 2.09815 A19 2.08029 -0.00171 -0.01061 -0.00853 -0.01955 2.06073 A20 1.92281 -0.00078 0.00991 -0.00828 0.00170 1.92451 A21 1.75847 0.00082 -0.00459 0.00420 -0.00052 1.75795 A22 1.94844 0.00064 -0.00676 0.00190 -0.00546 1.94298 A23 1.95857 0.00029 0.00853 0.00199 0.01072 1.96928 A24 1.96211 -0.00125 -0.00554 -0.00584 -0.01128 1.95083 A25 1.78328 -0.00066 -0.00049 -0.00131 -0.00157 1.78171 A26 1.89740 0.00083 0.00425 0.00338 0.00774 1.90514 A27 1.90504 0.00024 0.00060 0.00045 0.00104 1.90608 A28 2.03340 0.00043 0.00094 0.00020 0.00101 2.03441 A29 1.90228 -0.00001 0.00555 0.00059 0.00609 1.90837 A30 1.92905 0.00013 -0.00240 -0.00007 -0.00245 1.92660 A31 1.87742 -0.00037 0.00443 -0.00185 0.00254 1.87996 A32 1.86211 -0.00023 -0.00801 0.00078 -0.00721 1.85491 A33 1.85044 0.00000 -0.00056 0.00031 -0.00024 1.85020 A34 3.68128 0.00004 0.00532 -0.00408 0.00118 3.68246 A35 4.35497 0.00045 -0.00102 -0.00045 -0.00137 4.35360 D1 -0.00202 0.00001 0.00218 0.00100 0.00318 0.00115 D2 3.13066 -0.00002 0.00274 0.00294 0.00568 3.13635 D3 -3.13966 0.00003 0.00098 -0.00044 0.00054 -3.13912 D4 -0.00697 0.00000 0.00154 0.00151 0.00304 -0.00393 D5 0.02028 -0.00007 0.00327 -0.00670 -0.00344 0.01684 D6 -3.12584 -0.00002 0.00435 -0.00383 0.00051 -3.12533 D7 -3.12527 -0.00008 0.00446 -0.00526 -0.00080 -3.12606 D8 0.01180 -0.00004 0.00555 -0.00240 0.00315 0.01495 D9 -0.02642 0.00003 -0.00217 0.00564 0.00347 -0.02294 D10 3.08514 0.00000 0.00171 0.01009 0.01181 3.09695 D11 3.12409 0.00006 -0.00273 0.00369 0.00097 3.12505 D12 -0.04754 0.00002 0.00116 0.00814 0.00930 -0.03823 D13 0.03646 -0.00001 -0.00323 -0.00654 -0.00977 0.02669 D14 -3.09709 -0.00008 -0.00543 -0.00957 -0.01496 -3.11205 D15 -3.07285 0.00003 -0.00741 -0.01136 -0.01876 -3.09161 D16 0.07678 -0.00004 -0.00961 -0.01438 -0.02395 0.05283 D17 3.02759 0.00015 -0.00928 -0.00043 -0.00968 3.01791 D18 -1.12814 -0.00003 0.00162 -0.00227 -0.00064 -1.12877 D19 0.89888 0.00004 0.00284 -0.00158 0.00125 0.90013 D20 -0.14570 0.00011 -0.00519 0.00428 -0.00088 -0.14658 D21 1.98176 -0.00007 0.00571 0.00244 0.00817 1.98993 D22 -2.27441 0.00000 0.00692 0.00313 0.01006 -2.26436 D23 -0.01874 -0.00005 0.00872 0.00091 0.00964 -0.00910 D24 3.12351 0.00003 0.00847 0.00422 0.01269 3.13620 D25 3.11524 0.00002 0.01077 0.00376 0.01453 3.12977 D26 -0.02570 0.00009 0.01052 0.00707 0.01758 -0.00811 D27 0.50066 0.00088 0.02785 0.01945 0.04730 0.54795 D28 2.49073 0.00064 0.02834 0.02024 0.04850 2.53923 D29 -1.63706 0.00023 0.03147 0.01790 0.04939 -1.58767 D30 -2.63307 0.00081 0.02571 0.01650 0.04223 -2.59084 D31 -0.64300 0.00057 0.02621 0.01728 0.04343 -0.59957 D32 1.51240 0.00016 0.02934 0.01494 0.04433 1.55672 D33 -0.00995 0.00008 -0.00873 0.00577 -0.00296 -0.01291 D34 3.13617 0.00004 -0.00981 0.00291 -0.00691 3.12926 D35 3.13098 0.00001 -0.00847 0.00247 -0.00600 3.12498 D36 -0.00608 -0.00003 -0.00956 -0.00040 -0.00996 -0.01604 D37 -1.03765 0.00010 0.01278 -0.00173 0.01095 -1.02670 D38 0.89057 -0.00035 0.01380 -0.00128 0.01232 0.90289 D39 -1.05171 0.00040 -0.02925 -0.00826 -0.03736 -1.08907 D40 3.13508 0.00014 -0.03579 -0.01075 -0.04644 3.08864 D41 1.12266 -0.00015 -0.03793 -0.01198 -0.04996 1.07270 D42 -0.27182 -0.00026 0.00182 0.00075 0.00251 -0.26931 D43 -2.41229 -0.00026 -0.00956 0.00131 -0.00827 -2.42056 D44 1.89165 0.00002 -0.00719 0.00143 -0.00576 1.88590 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.095646 0.001800 NO RMS Displacement 0.019994 0.001200 NO Predicted change in Energy=-1.425337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.994185 -1.220818 -0.056198 2 6 0 -3.602913 -1.167681 -0.090299 3 6 0 -2.924931 0.069526 -0.096112 4 6 0 -3.676390 1.256012 -0.095063 5 6 0 -5.080949 1.192673 -0.055700 6 6 0 -5.738861 -0.035017 -0.028516 7 1 0 -5.503113 -2.183555 -0.049810 8 1 0 -3.031177 -2.094319 -0.106707 9 1 0 -5.662017 2.114708 -0.049853 10 1 0 -6.825674 -0.073158 0.013463 11 8 0 -1.806252 2.587494 -0.869863 12 16 0 -0.564979 1.634715 -0.285135 13 8 0 -0.202252 2.050420 1.071039 14 6 0 -3.037198 2.614286 -0.138390 15 1 0 -3.633264 3.352480 -0.713702 16 1 0 -2.847283 3.012149 0.879026 17 6 0 -1.437091 0.027451 -0.074306 18 1 0 -1.095639 -0.419263 0.883839 19 1 0 -1.058261 -0.638483 -0.873892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392704 0.000000 3 C 2.438933 1.410807 0.000000 4 C 2.805848 2.424811 1.404436 0.000000 5 C 2.415051 2.785150 2.431359 1.406537 0.000000 6 C 1.400512 2.418475 2.816683 2.434127 1.393130 7 H 1.088996 2.155087 3.424258 3.894816 3.402525 8 H 2.149176 1.088949 2.166478 3.411914 3.874079 9 H 3.401731 3.875000 3.417096 2.163820 1.089872 10 H 2.162482 3.405134 3.904890 3.420009 2.156659 11 O 5.032714 4.235215 2.861869 2.422927 3.651305 12 S 5.274879 4.137683 2.838118 3.140131 4.543350 13 O 5.910524 4.823835 3.563589 3.749736 5.080055 14 C 4.306341 3.824345 2.547585 1.501782 2.490931 15 H 4.816583 4.563048 3.414811 2.186264 2.682075 16 H 4.837545 4.356781 3.100960 2.172621 3.028773 17 C 3.769804 2.473738 1.488595 2.554262 3.825676 18 H 4.089599 2.792042 2.132025 3.228788 4.400428 19 H 4.061926 2.714650 2.142586 3.324197 4.494952 6 7 8 9 10 6 C 0.000000 7 H 2.161538 0.000000 8 H 3.402704 2.474201 0.000000 9 H 2.151204 4.301199 4.963916 0.000000 10 H 1.088292 2.491375 4.300901 2.478883 0.000000 11 O 4.801129 6.091156 4.899206 3.970248 5.749255 12 S 5.442693 6.246578 4.474333 5.124992 6.496329 13 O 6.017650 6.876190 5.154490 5.574008 7.035466 14 C 3.785480 5.395170 4.708715 2.673405 4.647361 15 H 4.046994 5.880882 5.513490 2.467512 4.738697 16 H 4.297682 5.908596 5.203989 3.096925 5.108416 17 C 4.302468 4.628357 2.654066 4.712456 5.390237 18 H 4.747583 4.838414 2.744685 5.305148 5.806087 19 H 4.794461 4.777350 2.569130 5.427124 5.862598 11 12 13 14 15 11 O 0.000000 12 S 1.670465 0.000000 13 O 2.574561 1.464101 0.000000 14 C 1.432130 2.663261 3.133302 0.000000 15 H 1.986848 3.542423 4.080748 1.109599 0.000000 16 H 2.079108 2.908867 2.820989 1.108827 1.808417 17 C 2.706106 1.840740 2.632309 3.042395 4.035818 18 H 3.552609 2.422174 2.632968 3.743931 4.818477 19 H 3.311560 2.399456 3.427202 3.877842 4.752272 16 17 18 19 16 H 0.000000 17 C 3.435973 0.000000 18 H 3.852644 1.110939 0.000000 19 H 4.427238 1.107392 1.771743 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 -3.028613 -0.869121 0.011901 2 6 0 -1.769469 -1.455005 -0.092612 3 6 0 -0.599042 -0.667990 -0.059707 4 6 0 -0.721069 0.726610 0.052728 5 6 0 -1.996597 1.309114 0.162575 6 6 0 -3.144415 0.519697 0.150483 7 1 0 -3.922792 -1.490204 -0.012834 8 1 0 -1.687921 -2.536043 -0.195159 9 1 0 -2.088752 2.391159 0.254812 10 1 0 -4.126168 0.979159 0.247618 11 8 0 1.536342 1.112419 -0.738359 12 16 0 2.212059 -0.344508 -0.278768 13 8 0 2.751479 -0.247524 1.078881 14 6 0 0.469819 1.641548 0.057599 15 1 0 0.268594 2.612821 -0.439740 16 1 0 0.841019 1.828066 1.085665 17 6 0 0.703182 -1.386718 -0.119354 18 1 0 0.819689 -2.013207 0.790659 19 1 0 0.718044 -2.087590 -0.976602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3176427 0.6981597 0.5781416 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5244498344 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 -0.000603 -0.000444 -0.000086 Ang= -0.09 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) = -0.778059136122E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 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 0.000047652 0.000031043 -0.000073292 2 6 0.000001566 0.000040480 -0.000147801 3 6 -0.000437533 0.000070559 0.000688441 4 6 -0.001408717 -0.000654100 -0.000136043 5 6 0.000411110 0.000014527 -0.000412829 6 6 0.000050352 0.000051836 0.000145541 7 1 -0.000020546 0.000024187 0.000140677 8 1 0.000043526 0.000048864 0.000130808 9 1 0.000053173 -0.000000444 0.000161232 10 1 0.000038753 -0.000027930 -0.000245065 11 8 -0.002207676 0.002175269 0.000220075 12 16 0.000159167 -0.005481701 -0.001036598 13 8 -0.000382788 0.000804627 0.001398727 14 6 0.002118826 -0.000316367 -0.000819866 15 1 -0.000609306 0.000003648 0.000177760 16 1 0.000162010 0.000142680 0.000453244 17 6 0.001831532 0.003486980 -0.001097948 18 1 0.000084647 -0.000039092 0.000518088 19 1 0.000064252 -0.000375065 -0.000065150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481701 RMS 0.001110143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331312 RMS 0.000505855 Search for a local minimum. Step number 14 out of a maximum of 109 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 12 13 14 DE= -1.86D-04 DEPred=-1.43D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.9735D+00 4.5576D-01 Trust test= 1.30D+00 RLast= 1.52D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00470 0.01270 0.01855 0.01878 0.01938 Eigenvalues --- 0.02059 0.02089 0.02101 0.02191 0.02241 Eigenvalues --- 0.03311 0.05290 0.07085 0.08056 0.08325 Eigenvalues --- 0.10270 0.10982 0.12277 0.13384 0.13574 Eigenvalues --- 0.16000 0.16001 0.16004 0.16020 0.18693 Eigenvalues --- 0.21357 0.21529 0.22002 0.22672 0.24226 Eigenvalues --- 0.24728 0.33644 0.33669 0.33683 0.33693 Eigenvalues --- 0.35857 0.37212 0.37365 0.37851 0.38574 Eigenvalues --- 0.40085 0.40417 0.42155 0.42839 0.44804 Eigenvalues --- 0.45396 0.46448 0.49390 0.57009 0.75775 Eigenvalues --- 0.82270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.11477843D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45983 -0.45983 Iteration 1 RMS(Cart)= 0.01369397 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00012131 RMS(Int)= 0.00004902 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63183 -0.00004 0.00004 -0.00014 -0.00008 2.63175 R2 2.64658 -0.00001 -0.00007 -0.00026 -0.00031 2.64628 R3 2.05790 -0.00001 0.00027 -0.00005 0.00022 2.05812 R4 2.66604 -0.00016 -0.00014 -0.00023 -0.00037 2.66567 R5 2.05782 -0.00002 0.00025 -0.00005 0.00020 2.05802 R6 2.65400 -0.00015 0.00095 -0.00047 0.00043 2.65443 R7 2.81304 0.00055 -0.00053 0.00078 0.00028 2.81331 R8 2.65797 -0.00055 -0.00006 -0.00101 -0.00108 2.65689 R9 2.83796 0.00057 -0.00094 0.00088 -0.00011 2.83785 R10 2.63263 -0.00006 0.00024 -0.00021 0.00003 2.63267 R11 2.05956 -0.00003 0.00022 -0.00012 0.00011 2.05967 R12 2.05657 -0.00005 0.00021 -0.00014 0.00007 2.05664 R13 3.15672 0.00183 0.00618 0.00286 0.00904 3.16576 R14 2.70633 -0.00095 0.00120 -0.00109 0.00010 2.70643 R15 2.76675 0.00143 0.00055 0.00218 0.00272 2.76947 R16 3.47849 -0.00333 -0.00206 -0.00486 -0.00686 3.47164 R17 2.09684 0.00024 -0.00225 0.00068 -0.00157 2.09526 R18 2.09538 0.00049 -0.00106 0.00130 0.00024 2.09562 R19 2.09937 0.00049 -0.00322 0.00149 -0.00174 2.09763 R20 2.09267 0.00029 0.00072 0.00078 0.00150 2.09417 A1 2.09364 -0.00001 0.00022 0.00002 0.00024 2.09388 A2 2.09524 0.00004 -0.00029 0.00023 -0.00006 2.09518 A3 2.09430 -0.00003 0.00007 -0.00025 -0.00018 2.09412 A4 2.11021 -0.00008 0.00012 -0.00026 -0.00017 2.11004 A5 2.08564 0.00010 -0.00009 0.00035 0.00027 2.08591 A6 2.08732 -0.00002 -0.00002 -0.00009 -0.00010 2.08722 A7 2.07570 -0.00005 -0.00025 0.00004 -0.00023 2.07547 A8 2.04370 -0.00001 0.00070 0.00015 0.00094 2.04464 A9 2.16356 0.00006 -0.00035 -0.00012 -0.00058 2.16298 A10 2.09011 0.00023 0.00011 0.00043 0.00057 2.09068 A11 2.13688 -0.00048 -0.00272 -0.00105 -0.00396 2.13292 A12 2.05619 0.00025 0.00263 0.00063 0.00340 2.05959 A13 2.10810 -0.00009 -0.00001 -0.00024 -0.00030 2.10780 A14 2.08800 0.00000 -0.00012 -0.00009 -0.00019 2.08781 A15 2.08708 0.00009 0.00013 0.00034 0.00049 2.08757 A16 2.08823 0.00000 -0.00007 0.00014 0.00006 2.08829 A17 2.09680 -0.00003 0.00017 -0.00027 -0.00010 2.09670 A18 2.09815 0.00003 -0.00009 0.00013 0.00004 2.09820 A19 2.06073 -0.00079 -0.00899 -0.00047 -0.00959 2.05114 A20 1.92451 -0.00141 0.00078 -0.00543 -0.00463 1.91988 A21 1.75795 0.00062 -0.00024 0.00293 0.00266 1.76060 A22 1.94298 0.00032 -0.00251 0.00252 -0.00026 1.94271 A23 1.96928 -0.00031 0.00493 -0.00241 0.00260 1.97188 A24 1.95083 -0.00021 -0.00519 -0.00125 -0.00639 1.94444 A25 1.78171 0.00010 -0.00072 0.00236 0.00171 1.78342 A26 1.90514 0.00009 0.00356 0.00018 0.00381 1.90895 A27 1.90608 0.00005 0.00048 -0.00108 -0.00061 1.90547 A28 2.03441 0.00024 0.00047 0.00157 0.00198 2.03639 A29 1.90837 -0.00017 0.00280 -0.00101 0.00179 1.91016 A30 1.92660 -0.00006 -0.00113 -0.00124 -0.00235 1.92424 A31 1.87996 -0.00019 0.00117 -0.00086 0.00028 1.88025 A32 1.85491 0.00014 -0.00331 0.00204 -0.00124 1.85367 A33 1.85020 0.00002 -0.00011 -0.00064 -0.00074 1.84946 A34 3.68246 -0.00079 0.00054 -0.00250 -0.00197 3.68048 A35 4.35360 0.00043 -0.00063 0.00277 0.00218 4.35578 D1 0.00115 -0.00001 0.00146 0.00079 0.00225 0.00340 D2 3.13635 -0.00005 0.00261 -0.00063 0.00198 3.13832 D3 -3.13912 0.00004 0.00025 0.00178 0.00203 -3.13710 D4 -0.00393 -0.00001 0.00140 0.00036 0.00175 -0.00218 D5 0.01684 -0.00006 -0.00158 -0.00281 -0.00439 0.01245 D6 -3.12533 -0.00008 0.00023 -0.00433 -0.00409 -3.12942 D7 -3.12606 -0.00010 -0.00037 -0.00380 -0.00417 -3.13023 D8 0.01495 -0.00012 0.00145 -0.00531 -0.00387 0.01108 D9 -0.02294 0.00005 0.00160 0.00305 0.00464 -0.01831 D10 3.09695 0.00002 0.00543 0.00670 0.01212 3.10908 D11 3.12505 0.00010 0.00044 0.00447 0.00491 3.12996 D12 -0.03823 0.00007 0.00428 0.00812 0.01239 -0.02584 D13 0.02669 -0.00002 -0.00449 -0.00484 -0.00932 0.01738 D14 -3.11205 -0.00011 -0.00688 -0.00634 -0.01317 -3.12522 D15 -3.09161 0.00001 -0.00863 -0.00876 -0.01736 -3.10898 D16 0.05283 -0.00008 -0.01101 -0.01026 -0.02122 0.03161 D17 3.01791 0.00017 -0.00445 0.00044 -0.00396 3.01395 D18 -1.12877 -0.00005 -0.00029 -0.00038 -0.00065 -1.12943 D19 0.90013 -0.00015 0.00058 -0.00245 -0.00186 0.89827 D20 -0.14658 0.00014 -0.00040 0.00429 0.00394 -0.14264 D21 1.98993 -0.00008 0.00376 0.00348 0.00725 1.99717 D22 -2.26436 -0.00018 0.00462 0.00140 0.00604 -2.25831 D23 -0.00910 -0.00005 0.00443 0.00289 0.00731 -0.00179 D24 3.13620 -0.00007 0.00583 -0.00046 0.00537 3.14157 D25 3.12977 0.00003 0.00668 0.00431 0.01099 3.14076 D26 -0.00811 0.00001 0.00809 0.00097 0.00905 0.00093 D27 0.54795 0.00043 0.02175 0.00747 0.02922 0.57718 D28 2.53923 0.00056 0.02230 0.01053 0.03280 2.57203 D29 -1.58767 0.00023 0.02271 0.00632 0.02905 -1.55862 D30 -2.59084 0.00034 0.01942 0.00600 0.02544 -2.56540 D31 -0.59957 0.00048 0.01997 0.00906 0.02902 -0.57055 D32 1.55672 0.00015 0.02038 0.00484 0.02526 1.58199 D33 -0.01291 0.00009 -0.00136 0.00098 -0.00038 -0.01329 D34 3.12926 0.00011 -0.00318 0.00249 -0.00068 3.12858 D35 3.12498 0.00011 -0.00276 0.00432 0.00156 3.12654 D36 -0.01604 0.00013 -0.00458 0.00584 0.00126 -0.01478 D37 -1.02670 0.00026 0.00503 -0.00595 -0.00095 -1.02766 D38 0.90289 -0.00016 0.00566 -0.00872 -0.00313 0.89975 D39 -1.08907 0.00031 -0.01718 0.00406 -0.01306 -1.10213 D40 3.08864 0.00047 -0.02135 0.00431 -0.01699 3.07166 D41 1.07270 0.00033 -0.02297 0.00431 -0.01868 1.05401 D42 -0.26931 -0.00009 0.00116 0.00363 0.00478 -0.26453 D43 -2.42056 0.00011 -0.00380 0.00454 0.00076 -2.41980 D44 1.88590 0.00011 -0.00265 0.00470 0.00206 1.88796 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.064320 0.001800 NO RMS Displacement 0.013699 0.001200 NO Predicted change in Energy=-5.796531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.994450 -1.220799 -0.052194 2 6 0 -3.603082 -1.167229 -0.079195 3 6 0 -2.925934 0.070179 -0.089943 4 6 0 -3.678505 1.256218 -0.095448 5 6 0 -5.082777 1.192494 -0.069007 6 6 0 -5.740041 -0.035509 -0.039456 7 1 0 -5.502939 -2.183841 -0.039951 8 1 0 -3.030543 -2.093619 -0.085855 9 1 0 -5.664084 2.114453 -0.073330 10 1 0 -6.827193 -0.074254 -0.006900 11 8 0 -1.814115 2.591590 -0.876680 12 16 0 -0.567690 1.632909 -0.298917 13 8 0 -0.198219 2.053569 1.055462 14 6 0 -3.034659 2.612535 -0.127697 15 1 0 -3.635033 3.363697 -0.679665 16 1 0 -2.831955 2.988816 0.895583 17 6 0 -1.437791 0.030355 -0.075938 18 1 0 -1.089003 -0.413556 0.879799 19 1 0 -1.064415 -0.638386 -0.876846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392660 0.000000 3 C 2.438607 1.410611 0.000000 4 C 2.805208 2.424675 1.404664 0.000000 5 C 2.414967 2.785300 2.431461 1.405966 0.000000 6 C 1.400350 2.418463 2.816544 2.433439 1.393148 7 H 1.089110 2.155109 3.424041 3.894309 3.402501 8 H 2.149390 1.089056 2.166328 3.411943 3.874337 9 H 3.401876 3.875203 3.417133 2.163234 1.089929 10 H 2.162306 3.405101 3.904815 3.419391 2.156732 11 O 5.032754 4.238526 2.865765 2.422703 3.646088 12 S 5.272639 4.135536 2.836743 3.140137 4.542338 13 O 5.912040 4.822249 3.561772 3.751367 5.085744 14 C 4.305918 3.822575 2.544960 1.501724 2.492940 15 H 4.822793 4.570654 3.420213 2.187388 2.680110 16 H 4.826544 4.337919 3.081970 2.168107 3.037007 17 C 3.770381 2.474410 1.488742 2.554197 3.825773 18 H 4.095457 2.794332 2.132772 3.231837 4.407932 19 H 4.057638 2.713071 2.141619 3.321682 4.489093 6 7 8 9 10 6 C 0.000000 7 H 2.161376 0.000000 8 H 3.402844 2.474468 0.000000 9 H 2.151570 4.301443 4.964228 0.000000 10 H 1.088329 2.491004 4.301003 2.479450 0.000000 11 O 4.797446 6.091985 4.904720 3.961728 5.744057 12 S 5.440970 6.244303 4.471918 5.124061 6.494694 13 O 6.022864 6.877182 5.150129 5.581537 7.042695 14 C 3.786690 5.394936 4.706342 2.676736 4.649381 15 H 4.049140 5.888420 5.522709 2.458719 4.739410 16 H 4.298582 5.896250 5.180135 3.118374 5.114568 17 C 4.302909 4.629189 2.654849 4.712221 5.390860 18 H 4.756060 4.843830 2.743115 5.313252 5.816201 19 H 4.788127 4.773816 2.570803 5.420398 5.855310 11 12 13 14 15 11 O 0.000000 12 S 1.675247 0.000000 13 O 2.575609 1.465540 0.000000 14 C 1.432181 2.659872 3.123732 0.000000 15 H 1.987639 3.542483 4.066792 1.108766 0.000000 16 H 2.081996 2.896931 2.799431 1.108954 1.807450 17 C 2.709748 1.837110 2.628688 3.036499 4.037763 18 H 3.555546 2.418503 2.628889 3.736021 4.814752 19 H 3.315839 2.395729 3.425016 3.874477 4.760633 16 17 18 19 16 H 0.000000 17 C 3.411751 0.000000 18 H 3.822861 1.110020 0.000000 19 H 4.407074 1.108187 1.771146 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 -3.028158 -0.869758 0.012903 2 6 0 -1.768568 -1.455926 -0.083755 3 6 0 -0.598758 -0.668291 -0.052144 4 6 0 -0.721967 0.726728 0.056593 5 6 0 -1.997693 1.309842 0.152732 6 6 0 -3.145190 0.519947 0.139409 7 1 0 -3.922079 -1.491525 -0.008806 8 1 0 -1.686092 -2.537686 -0.178808 9 1 0 -2.090185 2.392563 0.237021 10 1 0 -4.127743 0.979792 0.226549 11 8 0 1.533363 1.120322 -0.735911 12 16 0 2.209760 -0.344765 -0.285957 13 8 0 2.755260 -0.249372 1.070928 14 6 0 0.472543 1.636642 0.076012 15 1 0 0.274879 2.620614 -0.395251 16 1 0 0.843677 1.795433 1.108884 17 6 0 0.704567 -1.384698 -0.118901 18 1 0 0.827239 -2.013846 0.787337 19 1 0 0.714491 -2.083617 -0.978838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201528 0.6984436 0.5781149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5551702666 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 -0.000832 -0.000173 -0.000063 Ang= -0.10 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) = -0.778879740043E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 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 -0.000114369 -0.000099098 -0.000027464 2 6 0.000277882 -0.000016883 -0.000096498 3 6 -0.000646263 0.000018646 0.000273062 4 6 -0.000850452 -0.000893954 -0.000351213 5 6 0.000277076 0.000225454 -0.000137526 6 6 -0.000086435 -0.000013651 0.000106535 7 1 0.000007551 0.000053050 0.000090754 8 1 -0.000011654 0.000072195 0.000087007 9 1 0.000020183 -0.000031075 0.000153197 10 1 0.000046691 -0.000015124 -0.000236547 11 8 -0.001463177 0.000971212 0.001271396 12 16 0.000176325 -0.003339721 -0.000599561 13 8 -0.000546734 0.000651021 0.000403754 14 6 0.001767489 -0.000187580 -0.000763096 15 1 -0.000730302 0.000147024 -0.000041872 16 1 0.000471430 0.000516286 0.000397666 17 6 0.001284862 0.002651747 -0.001606038 18 1 0.000133171 -0.000285485 0.001015016 19 1 -0.000013273 -0.000424064 0.000061429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003339721 RMS 0.000807559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072369 RMS 0.000372944 Search for a local minimum. Step number 15 out of a maximum of 109 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 12 13 14 15 DE= -8.21D-05 DEPred=-5.80D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 3.9735D+00 2.6814D-01 Trust test= 1.42D+00 RLast= 8.94D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00429 0.01164 0.01860 0.01864 0.01939 Eigenvalues --- 0.02051 0.02071 0.02103 0.02192 0.02242 Eigenvalues --- 0.03183 0.05408 0.07054 0.07992 0.08330 Eigenvalues --- 0.10283 0.10903 0.12100 0.13284 0.13643 Eigenvalues --- 0.15997 0.16001 0.16004 0.16017 0.18632 Eigenvalues --- 0.19889 0.21995 0.22341 0.22928 0.24214 Eigenvalues --- 0.24720 0.33649 0.33671 0.33685 0.33696 Eigenvalues --- 0.36077 0.37215 0.37431 0.38077 0.39133 Eigenvalues --- 0.40107 0.40396 0.42046 0.43046 0.44507 Eigenvalues --- 0.45725 0.48565 0.49698 0.51447 0.70869 Eigenvalues --- 0.83025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.54350802D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38750 -1.91196 0.52446 Iteration 1 RMS(Cart)= 0.01214326 RMS(Int)= 0.00007900 Iteration 2 RMS(Cart)= 0.00009097 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 0.00014 -0.00016 0.00058 0.00041 2.63216 R2 2.64628 0.00008 -0.00035 0.00059 0.00023 2.64651 R3 2.05812 -0.00005 0.00000 0.00002 0.00002 2.05814 R4 2.66567 -0.00014 -0.00036 -0.00007 -0.00043 2.66524 R5 2.05802 -0.00007 0.00000 -0.00009 -0.00009 2.05793 R6 2.65443 -0.00017 -0.00049 0.00075 0.00027 2.65470 R7 2.81331 0.00053 0.00099 0.00032 0.00128 2.81459 R8 2.65689 -0.00029 -0.00143 0.00069 -0.00073 2.65616 R9 2.83785 0.00077 0.00092 0.00083 0.00178 2.83963 R10 2.63267 0.00010 -0.00022 0.00085 0.00062 2.63329 R11 2.05967 -0.00004 -0.00011 0.00014 0.00003 2.05970 R12 2.05664 -0.00005 -0.00014 0.00011 -0.00003 2.05662 R13 3.16576 0.00064 0.00549 -0.00009 0.00541 3.17117 R14 2.70643 -0.00115 -0.00124 -0.00186 -0.00306 2.70337 R15 2.76947 0.00042 0.00315 0.00027 0.00342 2.77289 R16 3.47164 -0.00207 -0.00717 -0.00138 -0.00859 3.46305 R17 2.09526 0.00052 0.00038 0.00028 0.00066 2.09593 R18 2.09562 0.00063 0.00154 0.00028 0.00182 2.09744 R19 2.09763 0.00103 0.00127 0.00134 0.00261 2.10024 R20 2.09417 0.00021 0.00126 -0.00032 0.00094 2.09511 A1 2.09388 -0.00003 0.00008 0.00022 0.00030 2.09418 A2 2.09518 0.00004 0.00025 -0.00023 0.00003 2.09521 A3 2.09412 0.00000 -0.00034 0.00000 -0.00033 2.09379 A4 2.11004 -0.00009 -0.00037 -0.00025 -0.00062 2.10941 A5 2.08591 0.00007 0.00048 0.00003 0.00051 2.08642 A6 2.08722 0.00002 -0.00012 0.00024 0.00012 2.08734 A7 2.07547 0.00006 -0.00003 0.00032 0.00029 2.07576 A8 2.04464 -0.00001 0.00051 0.00044 0.00092 2.04555 A9 2.16298 -0.00005 -0.00041 -0.00077 -0.00115 2.16183 A10 2.09068 0.00016 0.00066 0.00010 0.00074 2.09142 A11 2.13292 -0.00026 -0.00239 -0.00142 -0.00371 2.12921 A12 2.05959 0.00010 0.00172 0.00132 0.00297 2.06256 A13 2.10780 -0.00009 -0.00040 -0.00043 -0.00081 2.10699 A14 2.08781 0.00005 -0.00013 0.00054 0.00040 2.08821 A15 2.08757 0.00004 0.00054 -0.00012 0.00041 2.08798 A16 2.08829 0.00000 0.00016 0.00011 0.00027 2.08855 A17 2.09670 -0.00002 -0.00033 0.00001 -0.00031 2.09639 A18 2.09820 0.00002 0.00016 -0.00012 0.00005 2.09824 A19 2.05114 -0.00022 -0.00305 -0.00445 -0.00740 2.04374 A20 1.91988 -0.00136 -0.00731 -0.00477 -0.01211 1.90777 A21 1.76060 0.00040 0.00396 -0.00059 0.00340 1.76401 A22 1.94271 0.00002 0.00250 -0.00307 -0.00039 1.94232 A23 1.97188 -0.00040 -0.00202 0.00062 -0.00146 1.97042 A24 1.94444 0.00040 -0.00295 0.00259 -0.00040 1.94404 A25 1.78342 0.00031 0.00320 0.00044 0.00358 1.78700 A26 1.90895 -0.00030 0.00123 -0.00074 0.00047 1.90942 A27 1.90547 -0.00006 -0.00139 -0.00008 -0.00148 1.90399 A28 2.03639 0.00006 0.00222 -0.00088 0.00135 2.03775 A29 1.91016 -0.00022 -0.00071 -0.00117 -0.00185 1.90831 A30 1.92424 -0.00010 -0.00198 0.00004 -0.00196 1.92228 A31 1.88025 -0.00003 -0.00094 -0.00001 -0.00094 1.87931 A32 1.85367 0.00027 0.00206 0.00211 0.00418 1.85785 A33 1.84946 0.00002 -0.00091 0.00007 -0.00085 1.84861 A34 3.68048 -0.00096 -0.00336 -0.00536 -0.00870 3.67178 A35 4.35578 0.00008 0.00375 -0.00111 0.00260 4.35838 D1 0.00340 -0.00003 0.00145 -0.00117 0.00029 0.00369 D2 3.13832 -0.00004 -0.00024 0.00118 0.00094 3.13927 D3 -3.13710 0.00000 0.00253 -0.00228 0.00025 -3.13684 D4 -0.00218 -0.00002 0.00084 0.00007 0.00091 -0.00127 D5 0.01245 -0.00006 -0.00428 -0.00271 -0.00699 0.00547 D6 -3.12942 -0.00008 -0.00594 -0.00249 -0.00843 -3.13785 D7 -3.13023 -0.00008 -0.00536 -0.00160 -0.00696 -3.13719 D8 0.01108 -0.00010 -0.00702 -0.00138 -0.00840 0.00268 D9 -0.01831 0.00006 0.00461 0.00305 0.00766 -0.01065 D10 3.10908 0.00001 0.01063 0.00204 0.01266 3.12174 D11 3.12996 0.00007 0.00631 0.00070 0.00700 3.13697 D12 -0.02584 0.00002 0.01232 -0.00032 0.01200 -0.01384 D13 0.01738 -0.00001 -0.00780 -0.00108 -0.00888 0.00849 D14 -3.12522 -0.00007 -0.01043 -0.00088 -0.01131 -3.13653 D15 -3.10898 0.00005 -0.01425 0.00000 -0.01426 -3.12324 D16 0.03161 -0.00002 -0.01688 0.00020 -0.01669 0.01492 D17 3.01395 0.00013 -0.00042 -0.00271 -0.00313 3.01081 D18 -1.12943 -0.00004 -0.00057 -0.00434 -0.00492 -1.13434 D19 0.89827 -0.00020 -0.00323 -0.00492 -0.00814 0.89013 D20 -0.14264 0.00008 0.00592 -0.00377 0.00215 -0.14048 D21 1.99717 -0.00009 0.00577 -0.00540 0.00037 1.99754 D22 -2.25831 -0.00025 0.00311 -0.00598 -0.00286 -2.26117 D23 -0.00179 -0.00007 0.00509 -0.00278 0.00231 0.00051 D24 3.14157 -0.00006 0.00079 0.00115 0.00194 -3.13968 D25 3.14076 -0.00001 0.00763 -0.00297 0.00465 -3.13778 D26 0.00093 0.00000 0.00333 0.00096 0.00428 0.00522 D27 0.57718 0.00016 0.01574 0.00793 0.02367 0.60085 D28 2.57203 0.00031 0.02008 0.00689 0.02698 2.59901 D29 -1.55862 0.00024 0.01440 0.00923 0.02363 -1.53499 D30 -2.56540 0.00010 0.01315 0.00813 0.02127 -2.54413 D31 -0.57055 0.00025 0.01749 0.00709 0.02459 -0.54596 D32 1.58199 0.00018 0.01181 0.00943 0.02124 1.60323 D33 -0.01329 0.00011 0.00102 0.00469 0.00571 -0.00758 D34 3.12858 0.00013 0.00268 0.00448 0.00716 3.13574 D35 3.12654 0.00010 0.00531 0.00077 0.00608 3.13262 D36 -0.01478 0.00012 0.00697 0.00055 0.00752 -0.00725 D37 -1.02766 0.00019 -0.00706 0.00660 -0.00043 -1.02808 D38 0.89975 0.00011 -0.01081 0.00771 -0.00303 0.89672 D39 -1.10213 0.00010 0.00147 -0.01159 -0.01016 -1.11230 D40 3.07166 0.00039 0.00079 -0.01109 -0.01034 3.06132 D41 1.05401 0.00042 0.00028 -0.01091 -0.01061 1.04340 D42 -0.26453 0.00000 0.00531 -0.00007 0.00528 -0.25925 D43 -2.41980 0.00027 0.00539 0.00212 0.00754 -2.41227 D44 1.88796 0.00013 0.00588 0.00105 0.00697 1.89493 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.056590 0.001800 NO RMS Displacement 0.012153 0.001200 NO Predicted change in Energy=-3.098819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.994637 -1.221023 -0.049943 2 6 0 -3.602924 -1.167580 -0.069591 3 6 0 -2.926610 0.069973 -0.085429 4 6 0 -3.679607 1.255894 -0.094196 5 6 0 -5.083657 1.192729 -0.076765 6 6 0 -5.740712 -0.035826 -0.050185 7 1 0 -5.503215 -2.183967 -0.033386 8 1 0 -3.029916 -2.093644 -0.067060 9 1 0 -5.664957 2.114684 -0.085442 10 1 0 -6.828153 -0.075147 -0.031328 11 8 0 -1.821299 2.594482 -0.881723 12 16 0 -0.571109 1.629990 -0.313542 13 8 0 -0.201993 2.061403 1.039511 14 6 0 -3.030558 2.610955 -0.117567 15 1 0 -3.637954 3.371235 -0.649719 16 1 0 -2.813242 2.973370 0.908758 17 6 0 -1.437681 0.032290 -0.079655 18 1 0 -1.084339 -0.406161 0.878530 19 1 0 -1.069865 -0.644037 -0.877447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.438168 1.410386 0.000000 4 C 2.804706 2.424811 1.404809 0.000000 5 C 2.415542 2.786339 2.431771 1.405579 0.000000 6 C 1.400472 2.418963 2.816310 2.432824 1.393476 7 H 1.089122 2.155333 3.423718 3.893827 3.402938 8 H 2.149858 1.089008 2.166160 3.412072 3.875332 9 H 3.402577 3.876272 3.417511 2.163149 1.089947 10 H 2.162211 3.405433 3.904615 3.418913 2.157044 11 O 5.031899 4.241091 2.868613 2.421843 3.640858 12 S 5.269285 4.132531 2.834445 3.138602 4.539863 13 O 5.910217 4.819001 3.557362 3.745388 5.082452 14 C 4.306534 3.821941 2.543311 1.502665 2.495645 15 H 4.825884 4.575874 3.423852 2.187467 2.676607 16 H 4.823953 4.327613 3.070990 2.169385 3.049053 17 C 3.771421 2.475493 1.489418 2.554144 3.826196 18 H 4.100792 2.796777 2.133046 3.231723 4.411756 19 H 4.052346 2.709818 2.141169 3.321742 4.486127 6 7 8 9 10 6 C 0.000000 7 H 2.161296 0.000000 8 H 3.403427 2.475177 0.000000 9 H 2.152132 4.302008 4.965259 0.000000 10 H 1.088315 2.490499 4.301419 2.480184 0.000000 11 O 4.792887 6.091777 4.909476 3.954488 5.737480 12 S 5.437747 6.241028 4.468997 5.121937 6.491359 13 O 6.021895 6.875844 5.146461 5.577843 7.043972 14 C 3.788789 5.395591 4.704870 2.680928 4.652344 15 H 4.048345 5.892312 5.529386 2.450729 4.736806 16 H 4.306381 5.892514 5.164668 3.139754 5.128034 17 C 4.303672 4.630605 2.656118 4.712352 5.391759 18 H 4.762507 4.849603 2.743539 5.316574 5.824844 19 H 4.782373 4.768481 2.569024 5.417811 5.847857 11 12 13 14 15 11 O 0.000000 12 S 1.678109 0.000000 13 O 2.568554 1.467350 0.000000 14 C 1.430564 2.655106 3.105096 0.000000 15 H 1.989323 3.542666 4.046602 1.109117 0.000000 16 H 2.081666 2.885455 2.769008 1.109917 1.807567 17 C 2.712067 1.832566 2.626168 3.031207 4.039150 18 H 3.556045 2.414612 2.625513 3.725986 4.808868 19 H 3.324557 2.395402 3.427439 3.875140 4.771724 16 17 18 19 16 H 0.000000 17 C 3.393978 0.000000 18 H 3.796215 1.111399 0.000000 19 H 4.394944 1.108683 1.772075 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 -3.028152 -0.868100 0.013752 2 6 0 -1.768645 -1.456460 -0.073325 3 6 0 -0.598822 -0.669129 -0.044821 4 6 0 -0.721242 0.726386 0.060255 5 6 0 -1.996211 1.311965 0.145130 6 6 0 -3.144626 0.522924 0.126924 7 1 0 -3.922650 -1.489151 -0.005109 8 1 0 -1.686425 -2.538981 -0.158912 9 1 0 -2.087780 2.395136 0.224753 10 1 0 -4.127587 0.984528 0.198610 11 8 0 1.531856 1.123631 -0.734146 12 16 0 2.206447 -0.348199 -0.292906 13 8 0 2.754300 -0.243380 1.064292 14 6 0 0.478367 1.630847 0.090115 15 1 0 0.280836 2.624658 -0.360952 16 1 0 0.854504 1.770196 1.125015 17 6 0 0.705418 -1.384719 -0.117309 18 1 0 0.832449 -2.011302 0.791792 19 1 0 0.707727 -2.088200 -0.974215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3227641 0.6992866 0.5785615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6316822155 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 0.000221 -0.000108 0.000254 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) = -0.779514045429E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 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 -0.000159337 0.000063574 -0.000008264 2 6 0.000212258 0.000064057 -0.000124939 3 6 -0.000532968 0.000017088 -0.000085340 4 6 -0.000225818 -0.000505393 -0.000144691 5 6 0.000241957 0.000055803 -0.000084847 6 6 0.000086001 -0.000056897 0.000054553 7 1 0.000031357 0.000054184 0.000019122 8 1 -0.000055758 0.000048184 0.000033085 9 1 0.000029246 -0.000067063 0.000089781 10 1 0.000055123 0.000010455 -0.000053109 11 8 -0.000636982 0.000250584 0.000761876 12 16 0.000686901 -0.001235211 0.000268511 13 8 -0.000443697 0.000089159 -0.000568838 14 6 0.000270770 -0.000017963 -0.000222203 15 1 -0.000406089 0.000084709 -0.000046400 16 1 0.000316918 0.000360467 0.000129296 17 6 0.000484092 0.001240383 -0.000784708 18 1 0.000016773 -0.000231266 0.000623379 19 1 0.000029252 -0.000224853 0.000143737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240383 RMS 0.000372766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764826 RMS 0.000192824 Search for a local minimum. Step number 16 out of a maximum of 109 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 12 13 14 15 16 DE= -6.34D-05 DEPred=-3.10D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 3.9735D+00 2.3260D-01 Trust test= 2.05D+00 RLast= 7.75D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00453 0.01174 0.01804 0.01859 0.01939 Eigenvalues --- 0.01984 0.02067 0.02105 0.02191 0.02242 Eigenvalues --- 0.02956 0.05057 0.06972 0.07870 0.08341 Eigenvalues --- 0.10270 0.10757 0.11933 0.13210 0.13756 Eigenvalues --- 0.15280 0.16001 0.16003 0.16019 0.16051 Eigenvalues --- 0.20430 0.21999 0.22576 0.23105 0.24358 Eigenvalues --- 0.24731 0.33649 0.33675 0.33686 0.33708 Eigenvalues --- 0.35751 0.37162 0.37330 0.37483 0.38378 Eigenvalues --- 0.40110 0.40360 0.41163 0.42961 0.43075 Eigenvalues --- 0.45159 0.45565 0.49450 0.49803 0.70042 Eigenvalues --- 0.84818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-7.68179849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36386 -0.17864 -0.41776 0.23254 Iteration 1 RMS(Cart)= 0.00377403 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00002 0.00011 0.00001 0.00011 2.63227 R2 2.64651 -0.00016 0.00006 -0.00040 -0.00035 2.64616 R3 2.05814 -0.00006 -0.00009 -0.00009 -0.00018 2.05797 R4 2.66524 -0.00016 -0.00015 -0.00032 -0.00047 2.66477 R5 2.05793 -0.00007 -0.00012 -0.00012 -0.00024 2.05769 R6 2.65470 -0.00021 -0.00030 -0.00020 -0.00048 2.65423 R7 2.81459 0.00029 0.00079 0.00018 0.00094 2.81553 R8 2.65616 -0.00031 -0.00044 -0.00042 -0.00085 2.65531 R9 2.83963 0.00024 0.00110 -0.00024 0.00090 2.84052 R10 2.63329 -0.00009 0.00011 -0.00016 -0.00006 2.63323 R11 2.05970 -0.00007 -0.00008 -0.00013 -0.00021 2.05949 R12 2.05662 -0.00006 -0.00010 -0.00006 -0.00016 2.05646 R13 3.17117 0.00046 0.00052 0.00171 0.00223 3.17340 R14 2.70337 -0.00031 -0.00170 0.00013 -0.00155 2.70183 R15 2.77289 -0.00061 0.00147 -0.00083 0.00064 2.77353 R16 3.46305 -0.00076 -0.00336 -0.00105 -0.00443 3.45861 R17 2.09593 0.00030 0.00109 -0.00003 0.00106 2.09699 R18 2.09744 0.00030 0.00124 0.00000 0.00124 2.09868 R19 2.10024 0.00063 0.00226 0.00040 0.00265 2.10289 R20 2.09511 0.00004 0.00025 0.00000 0.00025 2.09536 A1 2.09418 -0.00004 0.00004 -0.00003 0.00000 2.09418 A2 2.09521 0.00002 0.00015 -0.00011 0.00004 2.09525 A3 2.09379 0.00002 -0.00019 0.00014 -0.00004 2.09375 A4 2.10941 -0.00005 -0.00032 -0.00007 -0.00038 2.10903 A5 2.08642 0.00000 0.00028 -0.00022 0.00006 2.08647 A6 2.08734 0.00005 0.00003 0.00029 0.00032 2.08766 A7 2.07576 0.00003 0.00019 0.00008 0.00028 2.07604 A8 2.04555 -0.00005 0.00015 0.00008 0.00019 2.04574 A9 2.16183 0.00003 -0.00035 -0.00017 -0.00046 2.16137 A10 2.09142 0.00005 0.00032 -0.00007 0.00023 2.09164 A11 2.12921 0.00004 -0.00071 -0.00006 -0.00066 2.12855 A12 2.06256 -0.00009 0.00038 0.00013 0.00043 2.06299 A13 2.10699 0.00001 -0.00035 0.00007 -0.00026 2.10673 A14 2.08821 0.00001 0.00017 0.00008 0.00024 2.08846 A15 2.08798 -0.00002 0.00017 -0.00015 0.00001 2.08800 A16 2.08855 0.00000 0.00014 0.00001 0.00016 2.08871 A17 2.09639 0.00001 -0.00022 0.00013 -0.00009 2.09630 A18 2.09824 -0.00001 0.00007 -0.00014 -0.00007 2.09817 A19 2.04374 0.00016 0.00008 -0.00023 -0.00008 2.04366 A20 1.90777 -0.00053 -0.00566 -0.00066 -0.00632 1.90145 A21 1.76401 -0.00003 0.00185 -0.00059 0.00128 1.76529 A22 1.94232 -0.00025 0.00108 -0.00149 -0.00025 1.94207 A23 1.97042 -0.00020 -0.00254 0.00010 -0.00249 1.96792 A24 1.94404 0.00042 0.00129 0.00112 0.00239 1.94643 A25 1.78700 0.00031 0.00199 0.00073 0.00267 1.78967 A26 1.90942 -0.00023 -0.00093 -0.00028 -0.00124 1.90817 A27 1.90399 -0.00008 -0.00089 -0.00024 -0.00114 1.90285 A28 2.03775 0.00004 0.00062 0.00024 0.00088 2.03863 A29 1.90831 -0.00016 -0.00176 -0.00051 -0.00226 1.90605 A30 1.92228 -0.00005 -0.00058 -0.00019 -0.00079 1.92149 A31 1.87931 0.00010 -0.00088 0.00113 0.00026 1.87957 A32 1.85785 0.00009 0.00297 -0.00007 0.00288 1.86073 A33 1.84861 -0.00002 -0.00039 -0.00065 -0.00105 1.84756 A34 3.67178 -0.00056 -0.00381 -0.00124 -0.00504 3.66674 A35 4.35838 -0.00002 0.00167 -0.00043 0.00121 4.35959 D1 0.00369 -0.00001 -0.00022 0.00019 -0.00002 0.00367 D2 3.13927 -0.00003 -0.00061 -0.00042 -0.00104 3.13823 D3 -3.13684 0.00001 0.00034 0.00042 0.00076 -3.13608 D4 -0.00127 -0.00001 -0.00005 -0.00020 -0.00025 -0.00152 D5 0.00547 0.00000 -0.00256 0.00036 -0.00220 0.00327 D6 -3.13785 0.00000 -0.00394 0.00104 -0.00291 -3.14075 D7 -3.13719 -0.00002 -0.00312 0.00014 -0.00298 -3.14016 D8 0.00268 -0.00002 -0.00450 0.00082 -0.00369 -0.00100 D9 -0.01065 0.00000 0.00284 -0.00060 0.00224 -0.00841 D10 3.12174 -0.00004 0.00411 -0.00138 0.00273 3.12447 D11 3.13697 0.00003 0.00323 0.00002 0.00325 3.14022 D12 -0.01384 -0.00001 0.00450 -0.00076 0.00374 -0.01009 D13 0.00849 0.00001 -0.00269 0.00045 -0.00224 0.00625 D14 -3.13653 -0.00001 -0.00308 0.00088 -0.00221 -3.13875 D15 -3.12324 0.00006 -0.00404 0.00129 -0.00277 -3.12600 D16 0.01492 0.00003 -0.00443 0.00172 -0.00274 0.01218 D17 3.01081 -0.00004 0.00038 -0.00360 -0.00325 3.00757 D18 -1.13434 0.00000 -0.00176 -0.00233 -0.00410 -1.13844 D19 0.89013 -0.00015 -0.00360 -0.00353 -0.00712 0.88301 D20 -0.14048 -0.00008 0.00172 -0.00443 -0.00273 -0.14321 D21 1.99754 -0.00004 -0.00042 -0.00315 -0.00358 1.99396 D22 -2.26117 -0.00019 -0.00226 -0.00435 -0.00660 -2.26777 D23 0.00051 -0.00002 -0.00005 0.00010 0.00005 0.00057 D24 -3.13968 -0.00005 -0.00125 -0.00052 -0.00177 -3.14145 D25 -3.13778 0.00000 0.00035 -0.00032 0.00003 -3.13775 D26 0.00522 -0.00003 -0.00086 -0.00094 -0.00179 0.00342 D27 0.60085 -0.00004 0.00303 0.00180 0.00482 0.60567 D28 2.59901 0.00006 0.00461 0.00182 0.00645 2.60546 D29 -1.53499 0.00014 0.00249 0.00243 0.00491 -1.53008 D30 -2.54413 -0.00006 0.00263 0.00223 0.00485 -2.53928 D31 -0.54596 0.00004 0.00422 0.00224 0.00647 -0.53949 D32 1.60323 0.00011 0.00210 0.00285 0.00494 1.60816 D33 -0.00758 0.00001 0.00270 -0.00051 0.00219 -0.00539 D34 3.13574 0.00002 0.00408 -0.00119 0.00290 3.13864 D35 3.13262 0.00004 0.00390 0.00011 0.00401 3.13663 D36 -0.00725 0.00005 0.00529 -0.00057 0.00472 -0.00253 D37 -1.02808 0.00008 -0.00288 -0.00015 -0.00300 -1.03108 D38 0.89672 0.00010 -0.00455 0.00028 -0.00421 0.89251 D39 -1.11230 0.00001 0.00257 -0.00261 -0.00007 -1.11237 D40 3.06132 0.00020 0.00389 -0.00242 0.00143 3.06275 D41 1.04340 0.00022 0.00430 -0.00239 0.00192 1.04532 D42 -0.25925 0.00013 0.00222 0.00332 0.00556 -0.25369 D43 -2.41227 0.00024 0.00481 0.00291 0.00772 -2.40455 D44 1.89493 0.00017 0.00426 0.00317 0.00744 1.90236 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.015161 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-1.150702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.994520 -1.220963 -0.050867 2 6 0 -3.602718 -1.167598 -0.068497 3 6 0 -2.926924 0.069950 -0.084796 4 6 0 -3.679836 1.255627 -0.093351 5 6 0 -5.083471 1.192713 -0.077996 6 6 0 -5.740448 -0.035896 -0.053618 7 1 0 -5.503149 -2.183756 -0.033204 8 1 0 -3.029756 -2.093529 -0.063041 9 1 0 -5.664744 2.114569 -0.084825 10 1 0 -6.827869 -0.075276 -0.039078 11 8 0 -1.823470 2.595517 -0.881764 12 16 0 -0.571600 1.627578 -0.319689 13 8 0 -0.201771 2.064060 1.031910 14 6 0 -3.029726 2.610745 -0.114376 15 1 0 -3.641164 3.371969 -0.641696 16 1 0 -2.807910 2.972186 0.912039 17 6 0 -1.437475 0.032997 -0.080367 18 1 0 -1.084896 -0.402289 0.881166 19 1 0 -1.070980 -0.648986 -0.874128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392936 0.000000 3 C 2.437737 1.410137 0.000000 4 C 2.804229 2.424579 1.404557 0.000000 5 C 2.415467 2.786357 2.431324 1.405128 0.000000 6 C 1.400286 2.418855 2.815687 2.432228 1.393446 7 H 1.089029 2.155333 3.423271 3.893256 3.402746 8 H 2.149841 1.088881 2.166030 3.411798 3.875222 9 H 3.402371 3.876189 3.417035 2.162802 1.089837 10 H 2.161922 3.405236 3.903915 3.418239 2.156904 11 O 5.031051 4.241246 2.869017 2.421362 3.638888 12 S 5.267701 4.130833 2.833537 3.138584 4.539218 13 O 5.910519 4.818812 3.556680 3.743890 5.081548 14 C 4.306558 3.821819 2.543046 1.503140 2.495998 15 H 4.824488 4.575774 3.423976 2.186569 2.673419 16 H 4.826071 4.327931 3.070965 2.172013 3.053665 17 C 3.771718 2.475853 1.489914 2.554051 3.825995 18 H 4.101716 2.797675 2.132876 3.229873 4.410512 19 H 4.049578 2.706972 2.141131 3.323145 4.486174 6 7 8 9 10 6 C 0.000000 7 H 2.161026 0.000000 8 H 3.403204 2.475218 0.000000 9 H 2.152023 4.301672 4.965050 0.000000 10 H 1.088231 2.490101 4.301114 2.479995 0.000000 11 O 4.790916 6.091104 4.910457 3.952443 5.734742 12 S 5.436445 6.239272 4.467106 5.121761 6.489943 13 O 6.022054 6.876265 5.146063 5.576175 7.044782 14 C 3.788986 5.395521 4.704554 2.681489 4.652555 15 H 4.045538 5.890954 5.529948 2.446638 4.733048 16 H 4.310549 5.894196 5.163474 3.144956 5.133393 17 C 4.303608 4.630975 2.656646 4.711982 5.391640 18 H 4.762587 4.850841 2.744868 5.314388 5.825420 19 H 4.780486 4.765165 2.565418 5.418755 5.845359 11 12 13 14 15 11 O 0.000000 12 S 1.679289 0.000000 13 O 2.564079 1.467689 0.000000 14 C 1.429744 2.655401 3.100027 0.000000 15 H 1.991110 3.545252 4.042401 1.109678 0.000000 16 H 2.080560 2.885517 2.762431 1.110572 1.807825 17 C 2.712516 1.830219 2.624756 3.030051 4.039811 18 H 3.555313 2.413687 2.624026 3.721806 4.806104 19 H 3.330631 2.395731 3.427700 3.878112 4.777860 16 17 18 19 16 H 0.000000 17 C 3.391430 0.000000 18 H 3.789039 1.112803 0.000000 19 H 4.395476 1.108817 1.772600 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 -3.027929 -0.867749 0.013304 2 6 0 -1.768365 -1.456614 -0.070415 3 6 0 -0.598932 -0.669134 -0.042287 4 6 0 -0.721280 0.726218 0.061645 5 6 0 -1.995778 1.312228 0.143085 6 6 0 -3.144270 0.523406 0.122634 7 1 0 -3.922451 -1.488636 -0.004469 8 1 0 -1.686160 -2.539315 -0.152050 9 1 0 -2.087256 2.395237 0.223509 10 1 0 -4.127295 0.985477 0.188954 11 8 0 1.531250 1.124579 -0.732339 12 16 0 2.205177 -0.350277 -0.295723 13 8 0 2.755100 -0.240029 1.060574 14 6 0 0.479427 1.629934 0.093768 15 1 0 0.279238 2.625670 -0.353244 16 1 0 0.858450 1.767236 1.128591 17 6 0 0.706042 -1.384438 -0.114599 18 1 0 0.833229 -2.007332 0.798724 19 1 0 0.705108 -2.093410 -0.967143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3241032 0.6996149 0.5786749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6651991462 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 0.000294 -0.000066 0.000029 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) = -0.779681725161E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9977 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 -0.000119088 -0.000031592 0.000015490 2 6 0.000149696 -0.000011293 -0.000056099 3 6 -0.000067611 -0.000049827 -0.000219158 4 6 0.000192584 0.000002115 0.000016659 5 6 0.000007522 0.000092361 0.000044556 6 6 -0.000057978 -0.000074428 -0.000002737 7 1 0.000017151 -0.000001228 -0.000032197 8 1 -0.000029656 -0.000004875 -0.000028019 9 1 -0.000015861 -0.000008251 -0.000010336 10 1 -0.000006135 0.000014124 0.000029380 11 8 -0.000321285 0.000087795 0.000178999 12 16 0.000509835 -0.000257961 0.000450218 13 8 -0.000208641 -0.000119424 -0.000623227 14 6 -0.000212889 0.000072435 0.000131819 15 1 -0.000017566 0.000004218 -0.000030081 16 1 0.000115293 0.000077968 -0.000077741 17 6 0.000061738 0.000321234 -0.000091535 18 1 -0.000079130 -0.000026784 0.000159136 19 1 0.000082023 -0.000086587 0.000144874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623227 RMS 0.000165085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662021 RMS 0.000097547 Search for a local minimum. Step number 17 out of a maximum of 109 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 12 13 14 15 16 17 DE= -1.68D-05 DEPred=-1.15D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 3.9735D+00 8.5101D-02 Trust test= 1.46D+00 RLast= 2.84D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00405 0.01304 0.01526 0.01858 0.01940 Eigenvalues --- 0.01996 0.02070 0.02105 0.02195 0.02241 Eigenvalues --- 0.02406 0.04966 0.07113 0.07955 0.08315 Eigenvalues --- 0.10288 0.10738 0.12155 0.13344 0.13551 Eigenvalues --- 0.15013 0.16001 0.16003 0.16010 0.16050 Eigenvalues --- 0.20487 0.21823 0.22001 0.22636 0.24224 Eigenvalues --- 0.24719 0.33639 0.33674 0.33682 0.33701 Eigenvalues --- 0.35426 0.36078 0.37221 0.37520 0.38376 Eigenvalues --- 0.40169 0.40325 0.41169 0.42654 0.43414 Eigenvalues --- 0.45654 0.45719 0.49183 0.49766 0.69991 Eigenvalues --- 0.83042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.14707776D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06725 -1.15626 -0.39632 0.78998 -0.30465 Iteration 1 RMS(Cart)= 0.00484846 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00011 0.00015 0.00031 0.00047 2.63273 R2 2.64616 0.00002 -0.00029 0.00029 0.00002 2.64617 R3 2.05797 -0.00001 -0.00012 0.00006 -0.00006 2.05791 R4 2.66477 0.00002 -0.00037 0.00026 -0.00012 2.66466 R5 2.05769 -0.00001 -0.00018 0.00007 -0.00011 2.05757 R6 2.65423 0.00004 -0.00011 0.00018 0.00005 2.65428 R7 2.81553 0.00004 0.00040 0.00011 0.00054 2.81607 R8 2.65531 0.00007 -0.00036 0.00031 -0.00006 2.65525 R9 2.84052 -0.00001 0.00023 0.00006 0.00026 2.84078 R10 2.63323 0.00009 0.00003 0.00040 0.00043 2.63367 R11 2.05949 0.00000 -0.00013 0.00010 -0.00003 2.05947 R12 2.05646 0.00001 -0.00006 0.00007 0.00001 2.05647 R13 3.17340 0.00032 0.00161 0.00073 0.00233 3.17573 R14 2.70183 -0.00003 -0.00063 0.00016 -0.00050 2.70132 R15 2.77353 -0.00066 -0.00058 -0.00024 -0.00082 2.77271 R16 3.45861 -0.00016 -0.00200 -0.00050 -0.00247 3.45614 R17 2.09699 0.00003 0.00035 -0.00005 0.00029 2.09728 R18 2.09868 -0.00002 0.00034 -0.00010 0.00025 2.09892 R19 2.10289 0.00012 0.00131 -0.00003 0.00128 2.10417 R20 2.09536 -0.00002 -0.00007 0.00012 0.00006 2.09542 A1 2.09418 -0.00001 0.00000 0.00000 0.00001 2.09419 A2 2.09525 -0.00001 -0.00012 -0.00005 -0.00018 2.09507 A3 2.09375 0.00002 0.00012 0.00006 0.00017 2.09392 A4 2.10903 0.00000 -0.00019 -0.00001 -0.00021 2.10882 A5 2.08647 -0.00003 -0.00018 -0.00006 -0.00023 2.08624 A6 2.08766 0.00003 0.00037 0.00007 0.00044 2.08810 A7 2.07604 0.00002 0.00021 0.00004 0.00026 2.07630 A8 2.04574 -0.00003 0.00013 0.00019 0.00037 2.04611 A9 2.16137 0.00001 -0.00034 -0.00024 -0.00064 2.16073 A10 2.09164 -0.00002 -0.00003 0.00001 0.00001 2.09165 A11 2.12855 0.00008 -0.00026 -0.00023 -0.00061 2.12794 A12 2.06299 -0.00006 0.00029 0.00023 0.00061 2.06359 A13 2.10673 0.00002 -0.00006 -0.00002 -0.00011 2.10662 A14 2.08846 0.00001 0.00024 0.00003 0.00027 2.08873 A15 2.08800 -0.00003 -0.00017 0.00000 -0.00017 2.08783 A16 2.08871 -0.00001 0.00007 -0.00003 0.00004 2.08875 A17 2.09630 0.00002 0.00010 0.00004 0.00013 2.09643 A18 2.09817 -0.00001 -0.00016 -0.00001 -0.00017 2.09800 A19 2.04366 0.00011 -0.00073 -0.00013 -0.00095 2.04271 A20 1.90145 -0.00008 -0.00291 -0.00047 -0.00335 1.89810 A21 1.76529 -0.00008 -0.00038 0.00024 -0.00017 1.76512 A22 1.94207 -0.00018 -0.00177 -0.00016 -0.00212 1.93995 A23 1.96792 0.00000 -0.00053 -0.00015 -0.00061 1.96731 A24 1.94643 0.00020 0.00225 0.00023 0.00252 1.94895 A25 1.78967 0.00007 0.00121 -0.00014 0.00113 1.79079 A26 1.90817 -0.00007 -0.00086 0.00007 -0.00075 1.90743 A27 1.90285 -0.00003 -0.00047 0.00013 -0.00033 1.90252 A28 2.03863 0.00002 0.00017 0.00021 0.00034 2.03897 A29 1.90605 -0.00009 -0.00126 -0.00028 -0.00156 1.90449 A30 1.92149 0.00003 -0.00028 0.00028 0.00002 1.92152 A31 1.87957 0.00010 0.00100 0.00029 0.00129 1.88086 A32 1.86073 -0.00004 0.00111 -0.00016 0.00096 1.86169 A33 1.84756 -0.00003 -0.00076 -0.00039 -0.00115 1.84641 A34 3.66674 -0.00016 -0.00329 -0.00022 -0.00353 3.66322 A35 4.35959 -0.00006 -0.00041 0.00090 0.00052 4.36011 D1 0.00367 -0.00001 -0.00017 -0.00042 -0.00059 0.00308 D2 3.13823 -0.00001 -0.00042 -0.00010 -0.00052 3.13771 D3 -3.13608 -0.00001 -0.00003 -0.00044 -0.00048 -3.13656 D4 -0.00152 -0.00001 -0.00027 -0.00013 -0.00040 -0.00192 D5 0.00327 0.00002 -0.00064 0.00134 0.00070 0.00397 D6 -3.14075 0.00002 -0.00021 0.00008 -0.00013 -3.14088 D7 -3.14016 0.00002 -0.00078 0.00137 0.00058 -3.13958 D8 -0.00100 0.00002 -0.00035 0.00011 -0.00025 -0.00125 D9 -0.00841 -0.00001 0.00052 -0.00082 -0.00030 -0.00871 D10 3.12447 -0.00004 -0.00050 -0.00128 -0.00178 3.12268 D11 3.14022 -0.00002 0.00076 -0.00113 -0.00037 3.13985 D12 -0.01009 -0.00005 -0.00026 -0.00159 -0.00185 -0.01195 D13 0.00625 0.00002 -0.00005 0.00112 0.00107 0.00732 D14 -3.13875 0.00002 0.00048 0.00167 0.00216 -3.13658 D15 -3.12600 0.00006 0.00103 0.00161 0.00265 -3.12335 D16 0.01218 0.00006 0.00156 0.00216 0.00375 0.01593 D17 3.00757 -0.00009 -0.00421 -0.00390 -0.00810 2.99946 D18 -1.13844 -0.00002 -0.00381 -0.00359 -0.00741 -1.14585 D19 0.88301 -0.00009 -0.00559 -0.00407 -0.00967 0.87334 D20 -0.14321 -0.00013 -0.00528 -0.00439 -0.00966 -0.15287 D21 1.99396 -0.00006 -0.00489 -0.00408 -0.00896 1.98500 D22 -2.26777 -0.00013 -0.00666 -0.00456 -0.01123 -2.27900 D23 0.00057 -0.00002 -0.00076 -0.00021 -0.00097 -0.00040 D24 -3.14145 -0.00001 -0.00080 0.00004 -0.00076 3.14097 D25 -3.13775 -0.00001 -0.00129 -0.00073 -0.00202 -3.13977 D26 0.00342 0.00000 -0.00133 -0.00049 -0.00182 0.00161 D27 0.60567 -0.00002 0.00327 0.00060 0.00387 0.60954 D28 2.60546 -0.00005 0.00333 0.00023 0.00355 2.60901 D29 -1.53008 0.00007 0.00409 0.00047 0.00456 -1.52551 D30 -2.53928 -0.00002 0.00380 0.00114 0.00495 -2.53433 D31 -0.53949 -0.00005 0.00387 0.00077 0.00463 -0.53486 D32 1.60816 0.00007 0.00462 0.00101 0.00564 1.61380 D33 -0.00539 -0.00001 0.00111 -0.00103 0.00008 -0.00531 D34 3.13864 0.00000 0.00068 0.00023 0.00091 3.13955 D35 3.13663 -0.00002 0.00115 -0.00128 -0.00013 3.13650 D36 -0.00253 -0.00001 0.00072 -0.00002 0.00070 -0.00183 D37 -1.03108 -0.00001 0.00063 -0.00062 -0.00002 -1.03111 D38 0.89251 0.00005 0.00105 -0.00153 -0.00054 0.89197 D39 -1.11237 -0.00003 -0.00422 -0.00053 -0.00470 -1.11707 D40 3.06275 0.00002 -0.00345 -0.00018 -0.00359 3.05916 D41 1.04532 0.00004 -0.00316 -0.00029 -0.00346 1.04186 D42 -0.25369 0.00013 0.00391 0.00365 0.00753 -0.24616 D43 -2.40455 0.00016 0.00468 0.00364 0.00831 -2.39624 D44 1.90236 0.00016 0.00456 0.00403 0.00857 1.91093 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.019002 0.001800 NO RMS Displacement 0.004849 0.001200 NO Predicted change in Energy=-3.231696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.994867 -1.221248 -0.054225 2 6 0 -3.602807 -1.167860 -0.070941 3 6 0 -2.927277 0.069794 -0.084494 4 6 0 -3.680128 1.255551 -0.091607 5 6 0 -5.083734 1.192719 -0.076252 6 6 0 -5.740784 -0.036160 -0.054449 7 1 0 -5.503337 -2.184135 -0.039136 8 1 0 -3.030107 -2.093889 -0.066971 9 1 0 -5.665181 2.114461 -0.081234 10 1 0 -6.828224 -0.075422 -0.040743 11 8 0 -1.826892 2.593061 -0.885709 12 16 0 -0.572128 1.625604 -0.325569 13 8 0 -0.199858 2.069530 1.022458 14 6 0 -3.029059 2.610362 -0.112467 15 1 0 -3.642694 3.372787 -0.635811 16 1 0 -2.800656 2.971395 0.912787 17 6 0 -1.437532 0.033698 -0.076909 18 1 0 -1.088040 -0.395715 0.889166 19 1 0 -1.069121 -0.654914 -0.864073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393183 0.000000 3 C 2.437752 1.410076 0.000000 4 C 2.804366 2.424732 1.404583 0.000000 5 C 2.415703 2.786666 2.431325 1.405096 0.000000 6 C 1.400295 2.419083 2.815662 2.432324 1.393676 7 H 1.088999 2.155420 3.423206 3.893363 3.403026 8 H 2.149871 1.088821 2.166196 3.412020 3.875470 9 H 3.402500 3.876483 3.417133 2.162931 1.089823 10 H 2.162013 3.405532 3.903895 3.418272 2.157009 11 O 5.027562 4.238189 2.866996 2.419507 3.636372 12 S 5.266765 4.129564 2.832911 3.138685 4.539179 13 O 5.914439 4.822477 3.558525 3.743793 5.082147 14 C 4.306858 3.821763 2.542759 1.503276 2.496540 15 H 4.824083 4.575822 3.424257 2.186378 2.672527 16 H 4.829900 4.329504 3.070813 2.174029 3.058486 17 C 3.772272 2.476327 1.490201 2.553894 3.825979 18 H 4.103022 2.800369 2.132487 3.226067 4.406895 19 H 4.048218 2.704022 2.141421 3.326249 4.489045 6 7 8 9 10 6 C 0.000000 7 H 2.161114 0.000000 8 H 3.403260 2.475032 0.000000 9 H 2.152116 4.301848 4.965282 0.000000 10 H 1.088235 2.490381 4.301231 2.479899 0.000000 11 O 4.787729 6.087243 4.907704 3.950784 5.731325 12 S 5.435989 6.238026 4.465777 5.122291 6.489481 13 O 6.024577 6.880955 5.150847 5.575833 7.047444 14 C 3.789577 5.395797 4.704471 2.682542 4.653196 15 H 4.044859 5.890449 5.530225 2.445689 4.732003 16 H 4.315703 5.898316 5.164270 3.150860 5.139419 17 C 4.303878 4.631520 2.657635 4.711964 5.391918 18 H 4.761062 4.853353 2.751294 5.309696 5.823833 19 H 4.781504 4.762489 2.559587 5.422733 5.846447 11 12 13 14 15 11 O 0.000000 12 S 1.680525 0.000000 13 O 2.561724 1.467254 0.000000 14 C 1.429478 2.655498 3.095955 0.000000 15 H 1.991873 3.546446 4.037507 1.109833 0.000000 16 H 2.079890 2.882884 2.754912 1.110703 1.807844 17 C 2.712213 1.828913 2.623939 3.028765 4.040374 18 H 3.553711 2.414017 2.623750 3.715820 4.801397 19 H 3.335270 2.395360 3.425962 3.881790 4.785160 16 17 18 19 16 H 0.000000 17 C 3.386395 0.000000 18 H 3.777703 1.113481 0.000000 19 H 4.393810 1.108847 1.772397 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 -3.028204 -0.867331 0.010841 2 6 0 -1.768404 -1.456634 -0.070306 3 6 0 -0.599036 -0.669265 -0.039616 4 6 0 -0.721168 0.726169 0.063839 5 6 0 -1.995586 1.312507 0.143605 6 6 0 -3.144390 0.523798 0.120785 7 1 0 -3.922732 -1.488082 -0.009337 8 1 0 -1.686578 -2.539303 -0.151938 9 1 0 -2.087163 2.395466 0.224386 10 1 0 -4.127378 0.986259 0.184973 11 8 0 1.528023 1.122973 -0.734722 12 16 0 2.204212 -0.352145 -0.297732 13 8 0 2.758722 -0.234440 1.055597 14 6 0 0.480343 1.629049 0.095736 15 1 0 0.279262 2.625985 -0.348578 16 1 0 0.864286 1.764370 1.129146 17 6 0 0.706600 -1.384449 -0.106871 18 1 0 0.833087 -1.999901 0.812400 19 1 0 0.704929 -2.101799 -0.952417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3261533 0.6996366 0.5786802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6836423032 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 0.000603 -0.000159 -0.000020 Ang= 0.07 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) = -0.779783309929E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9977 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 0.000018434 0.000066142 0.000028245 2 6 -0.000034003 0.000050540 -0.000072077 3 6 0.000076566 -0.000077593 -0.000191525 4 6 0.000065155 0.000102549 0.000186138 5 6 -0.000010275 -0.000072899 0.000027525 6 6 0.000063676 -0.000005209 -0.000060342 7 1 0.000007388 0.000002428 -0.000026421 8 1 -0.000006836 -0.000000174 -0.000027611 9 1 0.000003591 -0.000004640 -0.000016518 10 1 0.000007620 0.000005960 0.000059276 11 8 0.000066390 0.000028810 -0.000031110 12 16 0.000149874 0.000212706 -0.000034880 13 8 0.000037666 -0.000074059 -0.000168304 14 6 -0.000281173 0.000032723 0.000166048 15 1 0.000096632 -0.000026430 -0.000013604 16 1 -0.000045905 -0.000067243 -0.000095053 17 6 -0.000208772 -0.000255502 0.000196617 18 1 -0.000105483 0.000126105 -0.000045946 19 1 0.000099455 -0.000044215 0.000119541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281173 RMS 0.000100745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221269 RMS 0.000060449 Search for a local minimum. Step number 18 out of a maximum of 109 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 12 13 14 15 16 17 18 DE= -1.02D-05 DEPred=-3.23D-06 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 3.9735D+00 9.4562D-02 Trust test= 3.14D+00 RLast= 3.15D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00636 0.01248 0.01855 0.01922 Eigenvalues --- 0.01964 0.02061 0.02084 0.02119 0.02202 Eigenvalues --- 0.02246 0.05128 0.07040 0.08050 0.08309 Eigenvalues --- 0.10355 0.10825 0.12135 0.13016 0.13583 Eigenvalues --- 0.15989 0.16001 0.16003 0.16020 0.18211 Eigenvalues --- 0.19867 0.21737 0.22008 0.22668 0.24133 Eigenvalues --- 0.24717 0.33646 0.33675 0.33684 0.33710 Eigenvalues --- 0.35823 0.37186 0.37355 0.38076 0.38740 Eigenvalues --- 0.40164 0.40312 0.41860 0.43189 0.44836 Eigenvalues --- 0.45473 0.46025 0.49533 0.51806 0.71552 Eigenvalues --- 0.80423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.55035797D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20602 -0.92758 -0.56415 0.39250 -0.10680 Iteration 1 RMS(Cart)= 0.00877482 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00005277 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00006 0.00047 -0.00019 0.00028 2.63301 R2 2.64617 -0.00008 -0.00017 -0.00016 -0.00033 2.64584 R3 2.05791 -0.00001 -0.00010 -0.00003 -0.00013 2.05778 R4 2.66466 -0.00006 -0.00019 -0.00030 -0.00049 2.66416 R5 2.05757 0.00000 -0.00016 -0.00003 -0.00018 2.05739 R6 2.65428 0.00003 -0.00010 0.00002 -0.00009 2.65418 R7 2.81607 -0.00010 0.00058 -0.00030 0.00027 2.81634 R8 2.65525 -0.00003 -0.00022 -0.00014 -0.00036 2.65489 R9 2.84078 -0.00009 0.00004 0.00000 0.00005 2.84082 R10 2.63367 -0.00007 0.00033 -0.00020 0.00014 2.63381 R11 2.05947 -0.00001 -0.00009 -0.00001 -0.00009 2.05937 R12 2.05647 -0.00001 -0.00002 -0.00004 -0.00006 2.05640 R13 3.17573 0.00005 0.00286 0.00043 0.00330 3.17903 R14 2.70132 0.00016 -0.00015 -0.00006 -0.00021 2.70111 R15 2.77271 -0.00017 -0.00150 0.00014 -0.00136 2.77135 R16 3.45614 0.00022 -0.00249 -0.00056 -0.00306 3.45309 R17 2.09728 -0.00007 0.00029 -0.00010 0.00019 2.09747 R18 2.09892 -0.00012 0.00015 -0.00025 -0.00010 2.09882 R19 2.10417 -0.00012 0.00135 -0.00014 0.00121 2.10539 R20 2.09542 -0.00002 0.00003 0.00006 0.00010 2.09551 A1 2.09419 0.00001 -0.00005 0.00008 0.00004 2.09423 A2 2.09507 -0.00001 -0.00022 -0.00005 -0.00027 2.09480 A3 2.09392 0.00000 0.00027 -0.00003 0.00023 2.09415 A4 2.10882 0.00001 -0.00020 -0.00008 -0.00029 2.10853 A5 2.08624 -0.00001 -0.00038 0.00009 -0.00029 2.08595 A6 2.08810 0.00000 0.00058 -0.00001 0.00057 2.08868 A7 2.07630 -0.00001 0.00028 0.00003 0.00032 2.07662 A8 2.04611 -0.00001 0.00034 0.00021 0.00058 2.04669 A9 2.16073 0.00002 -0.00063 -0.00025 -0.00094 2.15979 A10 2.09165 -0.00003 -0.00008 0.00001 -0.00006 2.09159 A11 2.12794 0.00005 -0.00028 -0.00035 -0.00067 2.12727 A12 2.06359 -0.00002 0.00036 0.00034 0.00073 2.06433 A13 2.10662 0.00001 0.00000 -0.00010 -0.00010 2.10652 A14 2.08873 -0.00001 0.00026 0.00002 0.00028 2.08901 A15 2.08783 -0.00001 -0.00026 0.00008 -0.00018 2.08765 A16 2.08875 0.00001 0.00002 0.00004 0.00007 2.08882 A17 2.09643 0.00000 0.00021 -0.00002 0.00019 2.09662 A18 2.09800 -0.00001 -0.00024 -0.00002 -0.00026 2.09774 A19 2.04271 0.00005 -0.00008 -0.00033 -0.00043 2.04228 A20 1.89810 0.00013 -0.00284 -0.00053 -0.00336 1.89474 A21 1.76512 -0.00007 -0.00054 0.00067 0.00009 1.76521 A22 1.93995 -0.00005 -0.00254 -0.00003 -0.00259 1.93736 A23 1.96731 0.00006 -0.00074 0.00002 -0.00071 1.96660 A24 1.94895 -0.00001 0.00313 -0.00007 0.00306 1.95201 A25 1.79079 -0.00004 0.00126 -0.00053 0.00074 1.79153 A26 1.90743 0.00005 -0.00098 0.00031 -0.00066 1.90676 A27 1.90252 0.00001 -0.00036 0.00029 -0.00007 1.90245 A28 2.03897 0.00000 0.00048 0.00002 0.00043 2.03941 A29 1.90449 -0.00004 -0.00179 -0.00038 -0.00216 1.90233 A30 1.92152 0.00007 0.00012 0.00050 0.00064 1.92216 A31 1.88086 0.00004 0.00193 -0.00010 0.00185 1.88271 A32 1.86169 -0.00007 0.00063 0.00019 0.00084 1.86253 A33 1.84641 -0.00002 -0.00151 -0.00026 -0.00178 1.84463 A34 3.66322 0.00007 -0.00338 0.00014 -0.00326 3.65996 A35 4.36011 -0.00003 0.00046 -0.00030 0.00016 4.36027 D1 0.00308 0.00000 -0.00056 0.00006 -0.00050 0.00258 D2 3.13771 0.00000 -0.00097 0.00029 -0.00068 3.13704 D3 -3.13656 0.00000 -0.00022 -0.00029 -0.00051 -3.13707 D4 -0.00192 0.00000 -0.00063 -0.00006 -0.00069 -0.00261 D5 0.00397 0.00001 0.00176 -0.00011 0.00165 0.00562 D6 -3.14088 0.00003 0.00101 0.00074 0.00175 -3.13914 D7 -3.13958 0.00001 0.00142 0.00024 0.00166 -3.13792 D8 -0.00125 0.00003 0.00066 0.00110 0.00176 0.00051 D9 -0.00871 -0.00001 -0.00143 -0.00037 -0.00180 -0.01050 D10 3.12268 -0.00003 -0.00371 -0.00159 -0.00530 3.11738 D11 3.13985 -0.00001 -0.00101 -0.00061 -0.00162 3.13823 D12 -0.01195 -0.00003 -0.00330 -0.00183 -0.00512 -0.01707 D13 0.00732 0.00001 0.00221 0.00073 0.00294 0.01026 D14 -3.13658 0.00002 0.00382 0.00220 0.00601 -3.13057 D15 -3.12335 0.00003 0.00465 0.00204 0.00668 -3.11667 D16 0.01593 0.00004 0.00626 0.00350 0.00975 0.02568 D17 2.99946 -0.00010 -0.01020 -0.00546 -0.01567 2.98379 D18 -1.14585 -0.00007 -0.00874 -0.00589 -0.01465 -1.16050 D19 0.87334 -0.00007 -0.01152 -0.00614 -0.01766 0.85568 D20 -0.15287 -0.00012 -0.01261 -0.00674 -0.01936 -0.17223 D21 1.98500 -0.00009 -0.01114 -0.00718 -0.01833 1.96667 D22 -2.27900 -0.00009 -0.01392 -0.00743 -0.02134 -2.30034 D23 -0.00040 0.00000 -0.00103 -0.00080 -0.00183 -0.00223 D24 3.14097 0.00000 -0.00139 0.00007 -0.00132 3.13965 D25 -3.13977 -0.00001 -0.00259 -0.00221 -0.00479 3.13862 D26 0.00161 -0.00001 -0.00295 -0.00134 -0.00428 -0.00267 D27 0.60954 0.00000 0.00237 0.00070 0.00306 0.61260 D28 2.60901 -0.00005 0.00187 0.00003 0.00190 2.61090 D29 -1.52551 -0.00001 0.00322 0.00037 0.00359 -1.52192 D30 -2.53433 0.00001 0.00396 0.00214 0.00608 -2.52824 D31 -0.53486 -0.00004 0.00346 0.00147 0.00493 -0.52994 D32 1.61380 0.00000 0.00481 0.00181 0.00662 1.62042 D33 -0.00531 -0.00001 -0.00097 0.00048 -0.00049 -0.00580 D34 3.13955 -0.00003 -0.00021 -0.00037 -0.00059 3.13896 D35 3.13650 -0.00001 -0.00061 -0.00039 -0.00099 3.13550 D36 -0.00183 -0.00003 0.00014 -0.00124 -0.00109 -0.00293 D37 -1.03111 -0.00008 -0.00084 -0.00283 -0.00367 -1.03478 D38 0.89197 -0.00005 -0.00130 -0.00252 -0.00383 0.88813 D39 -1.11707 -0.00001 -0.00417 -0.00046 -0.00462 -1.12169 D40 3.05916 -0.00003 -0.00280 -0.00016 -0.00295 3.05621 D41 1.04186 -0.00004 -0.00261 -0.00035 -0.00295 1.03890 D42 -0.24616 0.00011 0.00962 0.00553 0.01515 -0.23101 D43 -2.39624 0.00012 0.01009 0.00610 0.01620 -2.38004 D44 1.91093 0.00015 0.01064 0.00636 0.01698 1.92791 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.037473 0.001800 NO RMS Displacement 0.008776 0.001200 NO Predicted change in Energy=-7.519989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.995328 -1.221511 -0.060886 2 6 0 -3.603116 -1.168063 -0.076982 3 6 0 -2.928040 0.069593 -0.084412 4 6 0 -3.680806 1.255361 -0.088238 5 6 0 -5.084211 1.192489 -0.072135 6 6 0 -5.741170 -0.036597 -0.055012 7 1 0 -5.503531 -2.184531 -0.051037 8 1 0 -3.030749 -2.094191 -0.077136 9 1 0 -5.665887 2.114041 -0.073310 10 1 0 -6.828565 -0.075730 -0.040135 11 8 0 -1.831914 2.589489 -0.891353 12 16 0 -0.572894 1.622137 -0.335352 13 8 0 -0.192085 2.076854 1.005892 14 6 0 -3.028802 2.609730 -0.110238 15 1 0 -3.645042 3.372948 -0.629566 16 1 0 -2.792200 2.971098 0.912980 17 6 0 -1.438176 0.034792 -0.069590 18 1 0 -1.094864 -0.382838 0.904573 19 1 0 -1.065048 -0.665451 -0.844243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393331 0.000000 3 C 2.437455 1.409814 0.000000 4 C 2.804213 2.424695 1.404534 0.000000 5 C 2.415662 2.786731 2.431074 1.404905 0.000000 6 C 1.400120 2.419085 2.815287 2.432151 1.393751 7 H 1.088933 2.155332 3.422769 3.893143 3.403019 8 H 2.149746 1.088723 2.166233 3.412066 3.875436 9 H 3.402309 3.876499 3.416972 2.162892 1.089773 10 H 2.161944 3.405594 3.903483 3.417968 2.156890 11 O 5.022010 4.233149 2.864004 2.417290 3.633203 12 S 5.264939 4.127252 2.831973 3.139220 4.539368 13 O 5.923544 4.830863 3.564170 3.747419 5.086958 14 C 4.306747 3.821343 2.542266 1.503300 2.496944 15 H 4.822419 4.574701 3.423950 2.185976 2.671393 16 H 4.835303 4.332466 3.071152 2.176192 3.063856 17 C 3.772493 2.476667 1.490344 2.553336 3.825421 18 H 4.104766 2.805594 2.131507 3.218147 4.398921 19 H 4.045981 2.698722 2.142049 3.332154 4.494638 6 7 8 9 10 6 C 0.000000 7 H 2.161043 0.000000 8 H 3.403023 2.474569 0.000000 9 H 2.152033 4.301694 4.965197 0.000000 10 H 1.088201 2.490557 4.301042 2.479520 0.000000 11 O 4.783103 6.080968 4.902756 3.948999 5.726647 12 S 5.435169 6.235602 4.463051 5.123398 6.488707 13 O 6.031959 6.891151 5.160289 5.579298 7.054832 14 C 3.789860 5.395621 4.704038 2.683521 4.653473 15 H 4.043373 5.888484 5.529209 2.445012 4.730289 16 H 4.321997 5.904333 5.166662 3.156800 5.146244 17 C 4.303611 4.631722 2.658743 4.711351 5.391603 18 H 4.756979 4.857534 2.764079 5.299520 5.819117 19 H 4.783771 4.757827 2.548281 5.430252 5.849145 11 12 13 14 15 11 O 0.000000 12 S 1.682272 0.000000 13 O 2.559565 1.466533 0.000000 14 C 1.429367 2.656595 3.094619 0.000000 15 H 1.992428 3.548238 4.034537 1.109934 0.000000 16 H 2.079276 2.881553 2.751164 1.110649 1.807835 17 C 2.712343 1.827295 2.622865 3.026888 4.040682 18 H 3.550116 2.414496 2.622091 3.704784 4.791964 19 H 3.344389 2.394628 3.421301 3.888690 4.796991 16 17 18 19 16 H 0.000000 17 C 3.379455 0.000000 18 H 3.758977 1.114123 0.000000 19 H 4.392650 1.108897 1.771755 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 -3.028400 -0.867274 0.005849 2 6 0 -1.768246 -1.456620 -0.071955 3 6 0 -0.599354 -0.669257 -0.035516 4 6 0 -0.721694 0.726102 0.068030 5 6 0 -1.996121 1.312230 0.145790 6 6 0 -3.144856 0.523423 0.118691 7 1 0 -3.922705 -1.488051 -0.019247 8 1 0 -1.686559 -2.539076 -0.155234 9 1 0 -2.088196 2.394998 0.227900 10 1 0 -4.127872 0.985875 0.181918 11 8 0 1.522817 1.121189 -0.737805 12 16 0 2.202500 -0.354411 -0.301143 13 8 0 2.767896 -0.227512 1.046055 14 6 0 0.480253 1.628503 0.098128 15 1 0 0.277636 2.626028 -0.344415 16 1 0 0.870394 1.762830 1.129286 17 6 0 0.707267 -1.383839 -0.092426 18 1 0 0.832842 -1.984609 0.837400 19 1 0 0.705676 -2.116438 -0.924861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3298853 0.6994322 0.5784850 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6987105219 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 0.000810 -0.000315 -0.000137 Ang= 0.10 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) = -0.779902112749E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 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 0.000109366 -0.000000801 0.000005933 2 6 -0.000173567 -0.000026621 -0.000072621 3 6 0.000321049 -0.000046079 -0.000095050 4 6 -0.000031208 0.000261512 0.000262994 5 6 -0.000088235 -0.000080006 -0.000028102 6 6 0.000003762 0.000052170 -0.000025010 7 1 -0.000023711 -0.000022826 -0.000008329 8 1 0.000035607 -0.000020189 -0.000018589 9 1 0.000004821 0.000030455 -0.000014665 10 1 -0.000018147 -0.000011773 0.000037495 11 8 0.000536768 -0.000146613 -0.000130891 12 16 -0.000380987 0.000884556 -0.000843055 13 8 0.000325310 0.000017553 0.000494558 14 6 -0.000155374 -0.000011063 0.000146652 15 1 0.000174556 -0.000021544 0.000012022 16 1 -0.000193479 -0.000195568 -0.000063489 17 6 -0.000460250 -0.000940694 0.000452835 18 1 -0.000094541 0.000272794 -0.000194164 19 1 0.000108261 0.000004739 0.000081478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940694 RMS 0.000272706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731762 RMS 0.000136655 Search for a local minimum. Step number 19 out of a maximum of 109 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 12 13 14 15 16 17 18 19 DE= -1.19D-05 DEPred=-7.52D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 3.9735D+00 1.7241D-01 Trust test= 1.58D+00 RLast= 5.75D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00485 0.01217 0.01854 0.01901 Eigenvalues --- 0.01960 0.02018 0.02085 0.02118 0.02204 Eigenvalues --- 0.02247 0.05087 0.06963 0.07971 0.08418 Eigenvalues --- 0.10354 0.10786 0.12002 0.12887 0.13662 Eigenvalues --- 0.15940 0.16001 0.16003 0.16021 0.17479 Eigenvalues --- 0.20242 0.21999 0.22535 0.23015 0.24438 Eigenvalues --- 0.24726 0.33651 0.33676 0.33687 0.33717 Eigenvalues --- 0.36282 0.37203 0.37417 0.38332 0.38822 Eigenvalues --- 0.40158 0.40373 0.41657 0.43959 0.44801 Eigenvalues --- 0.45013 0.46578 0.50250 0.53700 0.71338 Eigenvalues --- 0.98506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.74354938D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76528 -0.67084 -0.23779 0.10392 0.03943 Iteration 1 RMS(Cart)= 0.01044506 RMS(Int)= 0.00006405 Iteration 2 RMS(Cart)= 0.00007577 RMS(Int)= 0.00001993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 -0.00006 0.00023 0.00011 0.00034 2.63335 R2 2.64584 0.00004 -0.00021 0.00014 -0.00006 2.64578 R3 2.05778 0.00003 -0.00008 0.00005 -0.00002 2.05776 R4 2.66416 0.00007 -0.00030 0.00018 -0.00013 2.66403 R5 2.05739 0.00004 -0.00011 0.00005 -0.00007 2.05732 R6 2.65418 0.00014 -0.00001 0.00019 0.00016 2.65435 R7 2.81634 -0.00015 0.00007 -0.00005 0.00000 2.81634 R8 2.65489 0.00007 -0.00013 0.00000 -0.00013 2.65475 R9 2.84082 -0.00009 -0.00014 0.00000 -0.00012 2.84070 R10 2.63381 -0.00001 0.00013 0.00015 0.00029 2.63410 R11 2.05937 0.00002 -0.00005 0.00003 -0.00002 2.05936 R12 2.05640 0.00002 -0.00002 0.00004 0.00001 2.05641 R13 3.17903 -0.00043 0.00221 0.00027 0.00250 3.18154 R14 2.70111 0.00026 0.00013 0.00003 0.00018 2.70129 R15 2.77135 0.00054 -0.00135 0.00025 -0.00109 2.77025 R16 3.45309 0.00073 -0.00160 -0.00012 -0.00173 3.45135 R17 2.09747 -0.00012 0.00000 0.00002 0.00002 2.09749 R18 2.09882 -0.00016 -0.00030 -0.00013 -0.00044 2.09839 R19 2.10539 -0.00030 0.00057 0.00006 0.00062 2.10601 R20 2.09551 -0.00002 0.00001 0.00001 0.00002 2.09553 A1 2.09423 0.00002 0.00002 0.00003 0.00005 2.09428 A2 2.09480 0.00000 -0.00023 0.00002 -0.00021 2.09459 A3 2.09415 -0.00002 0.00021 -0.00005 0.00016 2.09432 A4 2.10853 0.00002 -0.00016 -0.00006 -0.00023 2.10830 A5 2.08595 0.00001 -0.00027 0.00005 -0.00022 2.08574 A6 2.08868 -0.00003 0.00043 0.00001 0.00044 2.08912 A7 2.07662 -0.00004 0.00022 -0.00004 0.00019 2.07681 A8 2.04669 0.00005 0.00042 0.00038 0.00085 2.04754 A9 2.15979 -0.00001 -0.00067 -0.00035 -0.00110 2.15869 A10 2.09159 -0.00002 -0.00011 0.00010 -0.00001 2.09158 A11 2.12727 -0.00003 -0.00033 -0.00049 -0.00086 2.12640 A12 2.06433 0.00005 0.00044 0.00039 0.00087 2.06519 A13 2.10652 0.00000 -0.00002 -0.00008 -0.00011 2.10641 A14 2.08901 -0.00002 0.00019 -0.00004 0.00016 2.08917 A15 2.08765 0.00002 -0.00017 0.00012 -0.00005 2.08760 A16 2.08882 0.00001 0.00002 0.00003 0.00005 2.08887 A17 2.09662 -0.00002 0.00018 -0.00005 0.00013 2.09675 A18 2.09774 0.00001 -0.00021 0.00002 -0.00018 2.09755 A19 2.04228 0.00001 -0.00011 0.00004 -0.00009 2.04219 A20 1.89474 0.00033 -0.00150 -0.00025 -0.00172 1.89302 A21 1.76521 0.00000 -0.00026 0.00068 0.00035 1.76557 A22 1.93736 0.00013 -0.00213 -0.00030 -0.00244 1.93492 A23 1.96660 0.00009 -0.00019 -0.00025 -0.00043 1.96617 A24 1.95201 -0.00023 0.00225 0.00011 0.00236 1.95436 A25 1.79153 -0.00016 0.00015 -0.00016 -0.00001 1.79153 A26 1.90676 0.00015 -0.00042 0.00047 0.00005 1.90681 A27 1.90245 0.00004 0.00013 0.00015 0.00028 1.90272 A28 2.03941 -0.00004 0.00019 0.00000 0.00008 2.03948 A29 1.90233 0.00005 -0.00140 -0.00024 -0.00161 1.90072 A30 1.92216 0.00010 0.00068 0.00054 0.00125 1.92341 A31 1.88271 -0.00003 0.00154 -0.00024 0.00133 1.88404 A32 1.86253 -0.00008 0.00016 0.00012 0.00031 1.86284 A33 1.84463 0.00001 -0.00129 -0.00020 -0.00150 1.84313 A34 3.65996 0.00033 -0.00176 0.00043 -0.00137 3.65859 A35 4.36027 0.00005 -0.00010 0.00080 0.00070 4.36097 D1 0.00258 0.00001 -0.00045 -0.00006 -0.00050 0.00207 D2 3.13704 0.00001 -0.00045 -0.00038 -0.00083 3.13620 D3 -3.13707 0.00000 -0.00056 0.00022 -0.00034 -3.13741 D4 -0.00261 0.00001 -0.00056 -0.00010 -0.00067 -0.00328 D5 0.00562 0.00000 0.00192 0.00078 0.00269 0.00831 D6 -3.13914 0.00001 0.00207 0.00043 0.00250 -3.13664 D7 -3.13792 0.00001 0.00203 0.00050 0.00253 -3.13540 D8 0.00051 0.00002 0.00218 0.00015 0.00234 0.00285 D9 -0.01050 0.00000 -0.00203 -0.00081 -0.00284 -0.01334 D10 3.11738 0.00000 -0.00512 -0.00176 -0.00687 3.11051 D11 3.13823 -0.00001 -0.00202 -0.00049 -0.00250 3.13573 D12 -0.01707 0.00000 -0.00511 -0.00143 -0.00654 -0.02361 D13 0.01026 -0.00001 0.00302 0.00097 0.00398 0.01424 D14 -3.13057 -0.00001 0.00557 0.00199 0.00754 -3.12302 D15 -3.11667 -0.00002 0.00632 0.00197 0.00827 -3.10840 D16 0.02568 -0.00001 0.00887 0.00299 0.01184 0.03752 D17 2.98379 -0.00010 -0.01217 -0.00696 -0.01915 2.96465 D18 -1.16050 -0.00013 -0.01113 -0.00748 -0.01863 -1.17912 D19 0.85568 -0.00004 -0.01309 -0.00757 -0.02065 0.83503 D20 -0.17223 -0.00010 -0.01542 -0.00795 -0.02338 -0.19560 D21 1.96667 -0.00013 -0.01437 -0.00847 -0.02286 1.94381 D22 -2.30034 -0.00004 -0.01633 -0.00855 -0.02488 -2.32522 D23 -0.00223 0.00002 -0.00159 -0.00026 -0.00184 -0.00408 D24 3.13965 0.00001 -0.00091 -0.00069 -0.00160 3.13806 D25 3.13862 0.00002 -0.00404 -0.00124 -0.00528 3.13334 D26 -0.00267 0.00000 -0.00336 -0.00168 -0.00504 -0.00771 D27 0.61260 0.00004 0.00108 0.00191 0.00297 0.61557 D28 2.61090 -0.00002 -0.00020 0.00136 0.00115 2.61206 D29 -1.52192 -0.00008 0.00155 0.00144 0.00299 -1.51893 D30 -2.52824 0.00005 0.00359 0.00291 0.00648 -2.52176 D31 -0.52994 -0.00001 0.00231 0.00236 0.00467 -0.52527 D32 1.62042 -0.00007 0.00405 0.00245 0.00650 1.62693 D33 -0.00580 -0.00001 -0.00090 -0.00062 -0.00152 -0.00732 D34 3.13896 -0.00002 -0.00106 -0.00027 -0.00134 3.13762 D35 3.13550 0.00000 -0.00159 -0.00019 -0.00177 3.13373 D36 -0.00293 -0.00001 -0.00174 0.00016 -0.00158 -0.00451 D37 -1.03478 -0.00012 -0.00237 -0.00275 -0.00513 -1.03991 D38 0.88813 -0.00017 -0.00226 -0.00355 -0.00583 0.88230 D39 -1.12169 -0.00002 -0.00357 -0.00089 -0.00445 -1.12613 D40 3.05621 -0.00010 -0.00239 -0.00035 -0.00274 3.05347 D41 1.03890 -0.00012 -0.00244 -0.00063 -0.00308 1.03583 D42 -0.23101 0.00011 0.01130 0.00736 0.01865 -0.21236 D43 -2.38004 0.00010 0.01178 0.00787 0.01965 -2.36039 D44 1.92791 0.00014 0.01246 0.00816 0.02060 1.94852 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.045679 0.001800 NO RMS Displacement 0.010448 0.001200 NO Predicted change in Energy=-6.541458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.996064 -1.221956 -0.068847 2 6 0 -3.603672 -1.168428 -0.084513 3 6 0 -2.928890 0.069331 -0.084312 4 6 0 -3.681728 1.255162 -0.084419 5 6 0 -5.085048 1.192207 -0.067366 6 6 0 -5.741922 -0.037156 -0.055163 7 1 0 -5.504075 -2.185106 -0.065253 8 1 0 -3.031537 -2.094642 -0.089978 9 1 0 -5.666873 2.113649 -0.064140 10 1 0 -6.829294 -0.076282 -0.038251 11 8 0 -1.837329 2.585810 -0.897546 12 16 0 -0.573881 1.618768 -0.347067 13 8 0 -0.180621 2.083468 0.986508 14 6 0 -3.028690 2.608935 -0.107932 15 1 0 -3.647114 3.372989 -0.623441 16 1 0 -2.784187 2.970159 0.913227 17 6 0 -1.439106 0.036075 -0.060495 18 1 0 -1.102618 -0.366114 0.922880 19 1 0 -1.059779 -0.677249 -0.820071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393509 0.000000 3 C 2.437390 1.409744 0.000000 4 C 2.804252 2.424846 1.404621 0.000000 5 C 2.415803 2.787000 2.431081 1.404835 0.000000 6 C 1.400086 2.419246 2.815199 2.432148 1.393904 7 H 1.088920 2.155351 3.422635 3.893168 3.403209 8 H 2.149742 1.088687 2.166413 3.412325 3.875666 9 H 3.402391 3.876757 3.417045 2.162917 1.089764 10 H 2.161999 3.405813 3.903394 3.417901 2.156921 11 O 5.016316 4.227918 2.861035 2.415286 3.630290 12 S 5.263346 4.125169 2.831229 3.140049 4.539913 13 O 5.935325 4.841403 3.571608 3.753761 5.094938 14 C 4.306717 3.820945 2.541674 1.503234 2.497473 15 H 4.820867 4.573489 3.423545 2.185620 2.670709 16 H 4.840526 4.335313 3.070964 2.177635 3.068654 17 C 3.772885 2.477247 1.490345 2.552665 3.824864 18 H 4.107908 2.813151 2.130568 3.208582 4.389613 19 H 4.044178 2.693267 2.142964 3.339163 4.501579 6 7 8 9 10 6 C 0.000000 7 H 2.161102 0.000000 8 H 3.403035 2.474315 0.000000 9 H 2.152133 4.301837 4.965417 0.000000 10 H 1.088207 2.490798 4.301094 2.479454 0.000000 11 O 4.778641 6.074486 4.897441 3.947519 5.722311 12 S 5.434698 6.233433 4.460446 5.124794 6.488355 13 O 6.042367 6.904063 5.171378 5.586029 7.065374 14 C 3.790279 5.395570 4.703612 2.684629 4.654013 15 H 4.042308 5.886621 5.527975 2.445032 4.729291 16 H 4.327808 5.910328 5.169120 3.162078 5.152573 17 C 4.303443 4.632240 2.660200 4.710662 5.391405 18 H 4.752676 4.863945 2.781083 5.287330 5.814000 19 H 4.787198 4.753435 2.535718 5.439287 5.853179 11 12 13 14 15 11 O 0.000000 12 S 1.683597 0.000000 13 O 2.558649 1.465954 0.000000 14 C 1.429464 2.657763 3.096031 0.000000 15 H 1.992512 3.549427 4.033779 1.109945 0.000000 16 H 2.079221 2.880980 2.751389 1.110419 1.807834 17 C 2.713002 1.826377 2.621415 3.024671 4.040693 18 H 3.545082 2.414971 2.618125 3.690968 4.779798 19 H 3.355315 2.394059 3.414411 3.896505 4.810134 16 17 18 19 16 H 0.000000 17 C 3.371383 0.000000 18 H 3.736105 1.114454 0.000000 19 H 4.391068 1.108907 1.771022 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 -3.028821 -0.867664 -0.000441 2 6 0 -1.768160 -1.456796 -0.074766 3 6 0 -0.599709 -0.669284 -0.030895 4 6 0 -0.722653 0.726081 0.073031 5 6 0 -1.997336 1.311764 0.148663 6 6 0 -3.145876 0.522580 0.116865 7 1 0 -3.922845 -1.488549 -0.031597 8 1 0 -1.686302 -2.538989 -0.160766 9 1 0 -2.090020 2.394332 0.232577 10 1 0 -4.129086 0.984684 0.179732 11 8 0 1.517107 1.119815 -0.740637 12 16 0 2.200703 -0.355905 -0.305385 13 8 0 2.779775 -0.222049 1.034682 14 6 0 0.479570 1.628069 0.101124 15 1 0 0.275709 2.625979 -0.340004 16 1 0 0.875185 1.761276 1.130092 17 6 0 0.707981 -1.382798 -0.075338 18 1 0 0.833649 -1.965283 0.866429 19 1 0 0.707441 -2.132819 -0.892127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3340223 0.6989560 0.5780842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6912787922 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 0.000698 -0.000372 -0.000204 Ang= 0.09 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) = -0.780019400434E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9977 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 0.000206263 0.000034426 0.000002615 2 6 -0.000277078 0.000014593 -0.000060668 3 6 0.000359858 -0.000063614 0.000011849 4 6 -0.000165499 0.000231315 0.000260807 5 6 -0.000107208 -0.000166802 -0.000055438 6 6 0.000055451 0.000109121 -0.000028070 7 1 -0.000035310 -0.000017457 0.000011456 8 1 0.000055858 -0.000006639 -0.000004233 9 1 0.000013583 0.000032114 -0.000013710 10 1 -0.000011367 -0.000022715 0.000006364 11 8 0.000903884 -0.000315433 -0.000063522 12 16 -0.000843078 0.001341846 -0.001510616 13 8 0.000542969 0.000144961 0.000995873 14 6 0.000000608 -0.000069555 0.000047225 15 1 0.000175714 0.000013336 0.000050459 16 1 -0.000253638 -0.000246782 -0.000004371 17 6 -0.000635881 -0.001382008 0.000527856 18 1 -0.000077296 0.000340037 -0.000231492 19 1 0.000092166 0.000029256 0.000057613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510616 RMS 0.000427974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097553 RMS 0.000214321 Search for a local minimum. Step number 20 out of a maximum of 109 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 12 13 14 15 16 17 18 19 20 DE= -1.17D-05 DEPred=-6.54D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 3.9735D+00 2.0634D-01 Trust test= 1.79D+00 RLast= 6.88D-02 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00471 0.01239 0.01835 0.01881 Eigenvalues --- 0.01953 0.01998 0.02085 0.02119 0.02204 Eigenvalues --- 0.02246 0.04933 0.06909 0.07911 0.08497 Eigenvalues --- 0.10325 0.10754 0.11908 0.12795 0.13697 Eigenvalues --- 0.15741 0.16001 0.16004 0.16021 0.16574 Eigenvalues --- 0.20406 0.21999 0.22583 0.22901 0.24613 Eigenvalues --- 0.24750 0.33651 0.33676 0.33687 0.33727 Eigenvalues --- 0.36359 0.37183 0.37358 0.37501 0.38363 Eigenvalues --- 0.40172 0.40347 0.41287 0.43289 0.44035 Eigenvalues --- 0.45658 0.46591 0.50096 0.55677 0.71158 Eigenvalues --- 1.22578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.41414481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82012 -0.00915 -1.08640 0.07807 0.19736 Iteration 1 RMS(Cart)= 0.02056426 RMS(Int)= 0.00025256 Iteration 2 RMS(Cart)= 0.00029793 RMS(Int)= 0.00007960 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00016 0.00035 0.00007 0.00043 2.63378 R2 2.64578 0.00001 -0.00026 0.00004 -0.00018 2.64560 R3 2.05776 0.00003 -0.00007 0.00004 -0.00004 2.05772 R4 2.66403 0.00001 -0.00038 -0.00002 -0.00042 2.66361 R5 2.05732 0.00004 -0.00013 0.00000 -0.00012 2.05720 R6 2.65435 0.00012 0.00014 0.00013 0.00021 2.65456 R7 2.81634 -0.00021 -0.00011 -0.00015 -0.00034 2.81601 R8 2.65475 0.00003 -0.00022 -0.00012 -0.00035 2.65441 R9 2.84070 -0.00004 -0.00031 -0.00002 -0.00028 2.84042 R10 2.63410 -0.00010 0.00024 0.00009 0.00035 2.63445 R11 2.05936 0.00002 -0.00004 0.00000 -0.00004 2.05932 R12 2.05641 0.00001 -0.00001 0.00002 0.00001 2.05642 R13 3.18154 -0.00088 0.00365 0.00039 0.00410 3.18563 R14 2.70129 0.00026 0.00042 0.00006 0.00054 2.70183 R15 2.77025 0.00110 -0.00190 0.00029 -0.00161 2.76864 R16 3.45135 0.00109 -0.00235 0.00000 -0.00240 3.44896 R17 2.09749 -0.00011 -0.00012 0.00005 -0.00007 2.09742 R18 2.09839 -0.00014 -0.00075 -0.00020 -0.00095 2.09744 R19 2.10601 -0.00035 0.00062 0.00019 0.00081 2.10682 R20 2.09553 -0.00003 0.00003 -0.00007 -0.00004 2.09549 A1 2.09428 0.00003 0.00007 0.00007 0.00014 2.09442 A2 2.09459 0.00001 -0.00035 0.00000 -0.00035 2.09424 A3 2.09432 -0.00004 0.00028 -0.00008 0.00021 2.09453 A4 2.10830 0.00002 -0.00029 -0.00010 -0.00045 2.10786 A5 2.08574 0.00003 -0.00036 0.00008 -0.00025 2.08548 A6 2.08912 -0.00006 0.00064 0.00003 0.00070 2.08982 A7 2.07681 -0.00004 0.00029 -0.00002 0.00032 2.07713 A8 2.04754 0.00007 0.00103 0.00065 0.00189 2.04943 A9 2.15869 -0.00003 -0.00140 -0.00065 -0.00236 2.15634 A10 2.09158 -0.00002 -0.00010 0.00015 0.00004 2.09162 A11 2.12640 -0.00008 -0.00095 -0.00096 -0.00209 2.12432 A12 2.06519 0.00009 0.00105 0.00080 0.00200 2.06720 A13 2.10641 -0.00001 -0.00009 -0.00014 -0.00027 2.10614 A14 2.08917 -0.00003 0.00023 0.00001 0.00027 2.08944 A15 2.08760 0.00003 -0.00014 0.00013 0.00001 2.08761 A16 2.08887 0.00001 0.00005 0.00003 0.00010 2.08897 A17 2.09675 -0.00003 0.00025 -0.00005 0.00019 2.09694 A18 2.09755 0.00002 -0.00030 0.00002 -0.00028 2.09727 A19 2.04219 0.00001 -0.00015 -0.00001 -0.00025 2.04194 A20 1.89302 0.00042 -0.00196 -0.00018 -0.00201 1.89101 A21 1.76557 0.00004 0.00016 0.00087 0.00078 1.76635 A22 1.93492 0.00025 -0.00347 -0.00109 -0.00462 1.93030 A23 1.96617 0.00010 -0.00027 -0.00009 -0.00034 1.96583 A24 1.95436 -0.00035 0.00325 0.00043 0.00368 1.95804 A25 1.79153 -0.00020 -0.00024 -0.00007 -0.00028 1.79125 A26 1.90681 0.00019 -0.00004 0.00072 0.00068 1.90750 A27 1.90272 0.00004 0.00048 0.00009 0.00056 1.90328 A28 2.03948 -0.00009 0.00015 -0.00013 -0.00041 2.03907 A29 1.90072 0.00010 -0.00219 -0.00038 -0.00248 1.89824 A30 1.92341 0.00009 0.00170 0.00079 0.00260 1.92601 A31 1.88404 -0.00008 0.00219 -0.00014 0.00219 1.88623 A32 1.86284 -0.00006 0.00010 0.00017 0.00039 1.86323 A33 1.84313 0.00003 -0.00215 -0.00033 -0.00250 1.84063 A34 3.65859 0.00046 -0.00180 0.00069 -0.00123 3.65735 A35 4.36097 0.00008 0.00032 0.00110 0.00145 4.36242 D1 0.00207 0.00001 -0.00065 -0.00014 -0.00080 0.00128 D2 3.13620 0.00003 -0.00089 -0.00030 -0.00118 3.13502 D3 -3.13741 0.00000 -0.00071 0.00000 -0.00071 -3.13812 D4 -0.00328 0.00001 -0.00095 -0.00015 -0.00110 -0.00437 D5 0.00831 -0.00002 0.00378 0.00085 0.00463 0.01294 D6 -3.13664 -0.00001 0.00408 0.00040 0.00447 -3.13216 D7 -3.13540 -0.00001 0.00384 0.00070 0.00454 -3.13086 D8 0.00285 0.00000 0.00414 0.00025 0.00439 0.00723 D9 -0.01334 0.00002 -0.00414 -0.00092 -0.00505 -0.01839 D10 3.11051 0.00004 -0.00999 -0.00237 -0.01236 3.09815 D11 3.13573 0.00001 -0.00391 -0.00076 -0.00466 3.13107 D12 -0.02361 0.00003 -0.00975 -0.00222 -0.01197 -0.03558 D13 0.01424 -0.00004 0.00580 0.00127 0.00706 0.02130 D14 -3.12302 -0.00005 0.01090 0.00277 0.01365 -3.10937 D15 -3.10840 -0.00007 0.01202 0.00281 0.01479 -3.09361 D16 0.03752 -0.00007 0.01713 0.00432 0.02138 0.05890 D17 2.96465 -0.00009 -0.02554 -0.01236 -0.03792 2.92672 D18 -1.17912 -0.00017 -0.02430 -0.01296 -0.03732 -1.21645 D19 0.83503 -0.00002 -0.02719 -0.01314 -0.04030 0.79473 D20 -0.19560 -0.00006 -0.03167 -0.01388 -0.04556 -0.24116 D21 1.94381 -0.00014 -0.03043 -0.01448 -0.04496 1.89885 D22 -2.32522 0.00000 -0.03332 -0.01466 -0.04794 -2.37315 D23 -0.00408 0.00003 -0.00274 -0.00059 -0.00331 -0.00739 D24 3.13806 0.00002 -0.00182 -0.00067 -0.00249 3.13557 D25 3.13334 0.00003 -0.00767 -0.00204 -0.00970 3.12364 D26 -0.00771 0.00002 -0.00675 -0.00213 -0.00887 -0.01658 D27 0.61557 0.00008 0.00290 0.00463 0.00747 0.62304 D28 2.61206 0.00004 0.00024 0.00379 0.00402 2.61608 D29 -1.51893 -0.00010 0.00314 0.00417 0.00732 -1.51160 D30 -2.52176 0.00007 0.00793 0.00611 0.01398 -2.50778 D31 -0.52527 0.00003 0.00527 0.00528 0.01053 -0.51474 D32 1.62693 -0.00011 0.00817 0.00565 0.01383 1.64076 D33 -0.00732 0.00000 -0.00210 -0.00048 -0.00258 -0.00990 D34 3.13762 -0.00001 -0.00239 -0.00003 -0.00243 3.13520 D35 3.13373 0.00001 -0.00301 -0.00040 -0.00341 3.13033 D36 -0.00451 0.00000 -0.00331 0.00005 -0.00325 -0.00776 D37 -1.03991 -0.00018 -0.00659 -0.00472 -0.01134 -1.05125 D38 0.88230 -0.00026 -0.00691 -0.00582 -0.01279 0.86951 D39 -1.12613 -0.00002 -0.00608 -0.00269 -0.00872 -1.13485 D40 3.05347 -0.00014 -0.00393 -0.00202 -0.00593 3.04753 D41 1.03583 -0.00017 -0.00434 -0.00238 -0.00672 1.02911 D42 -0.21236 0.00012 0.02441 0.01311 0.03749 -0.17487 D43 -2.36039 0.00010 0.02544 0.01383 0.03930 -2.32109 D44 1.94852 0.00013 0.02684 0.01419 0.04097 1.98948 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.090699 0.001800 NO RMS Displacement 0.020578 0.001200 NO Predicted change in Energy=-1.315740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.997407 -1.222717 -0.084024 2 6 0 -3.604780 -1.168947 -0.098173 3 6 0 -2.930721 0.068864 -0.083510 4 6 0 -3.683810 1.254651 -0.076889 5 6 0 -5.086924 1.191441 -0.058948 6 6 0 -5.743440 -0.038383 -0.056455 7 1 0 -5.505033 -2.186020 -0.092342 8 1 0 -3.032862 -2.095109 -0.113380 9 1 0 -5.669061 2.112604 -0.048141 10 1 0 -6.830754 -0.077751 -0.036487 11 8 0 -1.848356 2.578975 -0.909243 12 16 0 -0.576518 1.612119 -0.371265 13 8 0 -0.155846 2.094690 0.946569 14 6 0 -3.028414 2.607080 -0.102491 15 1 0 -3.650697 3.373763 -0.609300 16 1 0 -2.768499 2.966224 0.915041 17 6 0 -1.441414 0.038891 -0.042735 18 1 0 -1.117475 -0.331533 0.957669 19 1 0 -1.050416 -0.699222 -0.772075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393737 0.000000 3 C 2.437082 1.409520 0.000000 4 C 2.804093 2.424980 1.404734 0.000000 5 C 2.415947 2.787422 2.431048 1.404651 0.000000 6 C 1.399990 2.419459 2.814892 2.431959 1.394089 7 H 1.088901 2.155326 3.422230 3.892981 3.403406 8 H 2.149737 1.088622 2.166588 3.412617 3.876022 9 H 3.402465 3.877155 3.417108 2.162898 1.089743 10 H 2.162028 3.406086 3.903071 3.417628 2.156918 11 O 5.005034 4.217793 2.855522 2.411543 3.624441 12 S 5.259569 4.120592 2.829614 3.141609 4.540735 13 O 5.958861 4.861889 3.586777 3.768244 5.112969 14 C 4.306346 3.819764 2.540167 1.503085 2.498678 15 H 4.818420 4.571605 3.423036 2.185222 2.669862 16 H 4.849061 4.338849 3.068895 2.179725 3.077923 17 C 3.773387 2.478326 1.490167 2.550996 3.823399 18 H 4.114997 2.828913 2.128904 3.189415 4.371440 19 H 4.040569 2.683199 2.144674 3.351965 4.514039 6 7 8 9 10 6 C 0.000000 7 H 2.161127 0.000000 8 H 3.403027 2.473931 0.000000 9 H 2.152288 4.301979 4.965747 0.000000 10 H 1.088210 2.491075 4.301120 2.479379 0.000000 11 O 4.769642 6.061665 4.887076 3.944209 5.713509 12 S 5.433262 6.228476 4.454624 5.127269 6.487157 13 O 6.064426 6.929474 5.191833 5.602259 7.088039 14 C 3.791036 5.395141 4.702204 2.687094 4.655154 15 H 4.040785 5.883620 5.525958 2.445243 4.727983 16 H 4.338403 5.920224 5.171521 3.173271 5.164601 17 C 4.302742 4.633108 2.663016 4.708855 5.390606 18 H 4.744885 4.877735 2.815324 5.263306 5.804680 19 H 4.793046 4.745125 2.512463 5.455485 5.860002 11 12 13 14 15 11 O 0.000000 12 S 1.685764 0.000000 13 O 2.557960 1.465103 0.000000 14 C 1.429747 2.659696 3.100761 0.000000 15 H 1.992508 3.551145 4.033701 1.109907 0.000000 16 H 2.079576 2.879751 2.754364 1.109916 1.807755 17 C 2.714491 1.825109 2.618724 3.019559 4.040210 18 H 3.534205 2.415882 2.609868 3.662114 4.754137 19 H 3.376699 2.393225 3.399991 3.910557 4.834994 16 17 18 19 16 H 0.000000 17 C 3.353770 0.000000 18 H 3.688211 1.114880 0.000000 19 H 4.385620 1.108885 1.769662 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 -3.029228 -0.868910 -0.012885 2 6 0 -1.767537 -1.457272 -0.079724 3 6 0 -0.600354 -0.669225 -0.021304 4 6 0 -0.724936 0.726058 0.083302 5 6 0 -2.000241 1.310585 0.153803 6 6 0 -3.148011 0.520407 0.112252 7 1 0 -3.922481 -1.490160 -0.055942 8 1 0 -1.684792 -2.538919 -0.170785 9 1 0 -2.094399 2.392778 0.240599 10 1 0 -4.131812 0.981479 0.173486 11 8 0 1.505760 1.118181 -0.744814 12 16 0 2.196774 -0.357981 -0.314413 13 8 0 2.804347 -0.213781 1.010951 14 6 0 0.477909 1.627044 0.108859 15 1 0 0.272324 2.626468 -0.327925 16 1 0 0.883201 1.756135 1.134035 17 6 0 0.709293 -1.379854 -0.042017 18 1 0 0.836375 -1.925665 0.921777 19 1 0 0.710961 -2.162606 -0.827461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424815 0.6979840 0.5772773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6756855549 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= 0.999999 0.001091 -0.000752 -0.000451 Ang= 0.16 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) = -0.780189115578E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9977 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 0.000305211 0.000032489 -0.000017802 2 6 -0.000398658 0.000007910 -0.000050805 3 6 0.000429675 -0.000108184 0.000204972 4 6 -0.000393159 0.000230339 0.000222688 5 6 -0.000135170 -0.000223016 -0.000138497 6 6 0.000073634 0.000175816 -0.000001426 7 1 -0.000056292 -0.000017257 0.000051707 8 1 0.000086365 0.000002336 0.000030031 9 1 0.000024096 0.000039875 -0.000000175 10 1 -0.000010861 -0.000039249 -0.000055261 11 8 0.001523781 -0.000611299 0.000178128 12 16 -0.001561025 0.002065616 -0.002589937 13 8 0.000861440 0.000364469 0.001702632 14 6 0.000244075 -0.000159396 -0.000171386 15 1 0.000135463 0.000076425 0.000123307 16 1 -0.000304405 -0.000284744 0.000108965 17 6 -0.000854852 -0.002020292 0.000627631 18 1 -0.000036099 0.000411876 -0.000244520 19 1 0.000066781 0.000056285 0.000019746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589937 RMS 0.000683047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898878 RMS 0.000342108 Search for a local minimum. Step number 21 out of a maximum of 109 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 12 13 14 15 16 17 18 19 20 21 DE= -1.70D-05 DEPred=-1.32D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 3.9735D+00 4.0506D-01 Trust test= 1.29D+00 RLast= 1.35D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00064 0.00477 0.01343 0.01815 0.01883 Eigenvalues --- 0.01952 0.01998 0.02085 0.02119 0.02208 Eigenvalues --- 0.02245 0.04896 0.06899 0.07859 0.08548 Eigenvalues --- 0.10287 0.10700 0.11806 0.12711 0.13705 Eigenvalues --- 0.15120 0.16001 0.16004 0.16021 0.16191 Eigenvalues --- 0.20421 0.21999 0.22477 0.22628 0.24533 Eigenvalues --- 0.24740 0.33646 0.33676 0.33685 0.33711 Eigenvalues --- 0.35870 0.36684 0.37235 0.37447 0.38402 Eigenvalues --- 0.40172 0.40348 0.41096 0.42970 0.44058 Eigenvalues --- 0.45703 0.46763 0.50283 0.56666 0.70935 Eigenvalues --- 1.31684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.18843280D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69526 2.39471 -1.89666 -1.21143 1.01812 Iteration 1 RMS(Cart)= 0.02278801 RMS(Int)= 0.00033505 Iteration 2 RMS(Cart)= 0.00037069 RMS(Int)= 0.00015432 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00022 0.00015 0.00013 0.00031 2.63409 R2 2.64560 0.00003 -0.00016 0.00002 -0.00007 2.64553 R3 2.05772 0.00004 0.00000 0.00004 0.00003 2.05776 R4 2.66361 0.00000 -0.00012 -0.00021 -0.00038 2.66323 R5 2.05720 0.00004 -0.00003 -0.00002 -0.00005 2.05715 R6 2.65456 0.00017 0.00021 0.00023 0.00033 2.65489 R7 2.81601 -0.00021 -0.00039 -0.00032 -0.00087 2.81514 R8 2.65441 0.00002 -0.00018 -0.00005 -0.00025 2.65415 R9 2.84042 0.00008 -0.00042 -0.00015 -0.00046 2.83995 R10 2.63445 -0.00014 0.00008 0.00017 0.00029 2.63474 R11 2.05932 0.00002 -0.00001 0.00002 0.00000 2.05932 R12 2.05642 0.00001 0.00000 0.00004 0.00004 2.05646 R13 3.18563 -0.00164 0.00225 0.00085 0.00319 3.18882 R14 2.70183 0.00026 0.00069 0.00027 0.00108 2.70290 R15 2.76864 0.00190 -0.00122 0.00001 -0.00122 2.76742 R16 3.44896 0.00168 -0.00097 0.00035 -0.00074 3.44822 R17 2.09742 -0.00008 -0.00020 -0.00015 -0.00035 2.09707 R18 2.09744 -0.00006 -0.00089 -0.00045 -0.00134 2.09609 R19 2.10682 -0.00037 -0.00001 0.00003 0.00002 2.10684 R20 2.09549 -0.00003 0.00001 -0.00018 -0.00017 2.09532 A1 2.09442 0.00005 0.00006 0.00014 0.00020 2.09462 A2 2.09424 0.00002 -0.00021 -0.00009 -0.00030 2.09394 A3 2.09453 -0.00007 0.00015 -0.00005 0.00010 2.09463 A4 2.10786 0.00002 -0.00018 -0.00016 -0.00045 2.10740 A5 2.08548 0.00007 -0.00020 0.00005 -0.00009 2.08539 A6 2.08982 -0.00009 0.00038 0.00011 0.00055 2.09037 A7 2.07713 -0.00006 0.00011 0.00004 0.00024 2.07737 A8 2.04943 0.00013 0.00093 0.00111 0.00246 2.05189 A9 2.15634 -0.00007 -0.00111 -0.00120 -0.00290 2.15344 A10 2.09162 -0.00001 -0.00005 0.00014 0.00008 2.09170 A11 2.12432 -0.00016 -0.00068 -0.00168 -0.00268 2.12163 A12 2.06720 0.00017 0.00073 0.00152 0.00252 2.06972 A13 2.10614 -0.00002 -0.00005 -0.00022 -0.00035 2.10579 A14 2.08944 -0.00003 0.00002 0.00013 0.00019 2.08962 A15 2.08761 0.00006 0.00003 0.00009 0.00016 2.08777 A16 2.08897 0.00003 0.00005 0.00003 0.00009 2.08906 A17 2.09694 -0.00005 0.00012 0.00000 0.00012 2.09706 A18 2.09727 0.00003 -0.00017 -0.00003 -0.00021 2.09706 A19 2.04194 0.00007 0.00077 -0.00062 -0.00003 2.04190 A20 1.89101 0.00050 -0.00022 0.00044 0.00047 1.89147 A21 1.76635 0.00012 0.00070 0.00060 0.00079 1.76713 A22 1.93030 0.00042 -0.00204 -0.00262 -0.00477 1.92553 A23 1.96583 0.00009 -0.00032 0.00077 0.00050 1.96633 A24 1.95804 -0.00050 0.00184 0.00077 0.00259 1.96064 A25 1.79125 -0.00024 -0.00093 -0.00013 -0.00100 1.79025 A26 1.90750 0.00023 0.00053 0.00105 0.00159 1.90909 A27 1.90328 0.00004 0.00073 0.00011 0.00083 1.90411 A28 2.03907 -0.00017 0.00002 -0.00055 -0.00137 2.03771 A29 1.89824 0.00020 -0.00144 -0.00028 -0.00152 1.89672 A30 1.92601 0.00008 0.00192 0.00110 0.00327 1.92928 A31 1.88623 -0.00014 0.00117 0.00038 0.00181 1.88805 A32 1.86323 -0.00001 -0.00030 -0.00017 -0.00020 1.86303 A33 1.84063 0.00006 -0.00154 -0.00051 -0.00209 1.83854 A34 3.65735 0.00063 0.00047 0.00104 0.00126 3.65861 A35 4.36242 0.00014 0.00052 0.00116 0.00175 4.36417 D1 0.00128 0.00002 -0.00031 -0.00034 -0.00065 0.00062 D2 3.13502 0.00004 -0.00099 0.00017 -0.00082 3.13420 D3 -3.13812 0.00000 -0.00011 -0.00065 -0.00076 -3.13888 D4 -0.00437 0.00003 -0.00079 -0.00014 -0.00093 -0.00530 D5 0.01294 -0.00006 0.00382 0.00114 0.00496 0.01789 D6 -3.13216 -0.00004 0.00434 0.00058 0.00492 -3.12724 D7 -3.13086 -0.00004 0.00362 0.00145 0.00506 -3.12579 D8 0.00723 -0.00002 0.00414 0.00089 0.00503 0.01226 D9 -0.01839 0.00005 -0.00443 -0.00108 -0.00551 -0.02390 D10 3.09815 0.00012 -0.00981 -0.00310 -0.01292 3.08523 D11 3.13107 0.00003 -0.00375 -0.00159 -0.00534 3.12573 D12 -0.03558 0.00009 -0.00913 -0.00361 -0.01275 -0.04832 D13 0.02130 -0.00009 0.00565 0.00171 0.00735 0.02866 D14 -3.10937 -0.00011 0.01057 0.00368 0.01421 -3.09517 D15 -3.09361 -0.00016 0.01138 0.00383 0.01514 -3.07847 D16 0.05890 -0.00018 0.01629 0.00580 0.02199 0.08089 D17 2.92672 -0.00007 -0.02324 -0.01902 -0.04228 2.88445 D18 -1.21645 -0.00022 -0.02285 -0.01913 -0.04209 -1.25854 D19 0.79473 0.00001 -0.02444 -0.01930 -0.04368 0.75105 D20 -0.24116 -0.00001 -0.02888 -0.02112 -0.04998 -0.29114 D21 1.89885 -0.00015 -0.02849 -0.02123 -0.04980 1.84906 D22 -2.37315 0.00007 -0.03008 -0.02140 -0.05138 -2.42454 D23 -0.00739 0.00005 -0.00221 -0.00094 -0.00314 -0.01052 D24 3.13557 0.00003 -0.00206 0.00009 -0.00196 3.13361 D25 3.12364 0.00007 -0.00695 -0.00286 -0.00982 3.11382 D26 -0.01658 0.00005 -0.00680 -0.00183 -0.00864 -0.02523 D27 0.62304 0.00012 0.00058 0.00875 0.00924 0.63229 D28 2.61608 0.00014 -0.00206 0.00741 0.00533 2.62141 D29 -1.51160 -0.00012 0.00007 0.00874 0.00882 -1.50279 D30 -2.50778 0.00010 0.00542 0.01069 0.01603 -2.49175 D31 -0.51474 0.00012 0.00278 0.00935 0.01211 -0.50263 D32 1.64076 -0.00015 0.00491 0.01068 0.01560 1.65636 D33 -0.00990 0.00002 -0.00257 -0.00050 -0.00307 -0.01297 D34 3.13520 0.00001 -0.00309 0.00006 -0.00303 3.13216 D35 3.13033 0.00005 -0.00272 -0.00152 -0.00424 3.12608 D36 -0.00776 0.00003 -0.00324 -0.00097 -0.00421 -0.01197 D37 -1.05125 -0.00026 -0.00795 -0.00614 -0.01415 -1.06540 D38 0.86951 -0.00040 -0.00847 -0.00730 -0.01590 0.85361 D39 -1.13485 -0.00002 -0.00275 -0.00639 -0.00902 -1.14387 D40 3.04753 -0.00019 -0.00084 -0.00596 -0.00677 3.04076 D41 1.02911 -0.00021 -0.00143 -0.00646 -0.00787 1.02124 D42 -0.17487 0.00016 0.02282 0.01960 0.04236 -0.13251 D43 -2.32109 0.00013 0.02377 0.02005 0.04389 -2.27720 D44 1.98948 0.00013 0.02514 0.02054 0.04555 2.03504 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.101863 0.001800 NO RMS Displacement 0.022811 0.001200 NO Predicted change in Energy=-1.401480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.998831 -1.223531 -0.100314 2 6 0 -3.606036 -1.169374 -0.112326 3 6 0 -2.932858 0.068404 -0.081994 4 6 0 -3.686434 1.254030 -0.068626 5 6 0 -5.089392 1.190373 -0.050621 6 6 0 -5.745294 -0.039931 -0.058467 7 1 0 -5.506015 -2.186889 -0.121524 8 1 0 -3.034046 -2.095233 -0.137940 9 1 0 -5.671906 2.111190 -0.032720 10 1 0 -6.832551 -0.079904 -0.035513 11 8 0 -1.860571 2.571898 -0.921277 12 16 0 -0.580213 1.604867 -0.398758 13 8 0 -0.125299 2.103840 0.900748 14 6 0 -3.028199 2.604775 -0.095827 15 1 0 -3.653591 3.375257 -0.592546 16 1 0 -2.752295 2.959751 0.918176 17 6 0 -1.444550 0.042415 -0.022902 18 1 0 -1.133458 -0.291131 0.994423 19 1 0 -1.040890 -0.721188 -0.718171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393899 0.000000 3 C 2.436735 1.409321 0.000000 4 C 2.803872 2.425132 1.404907 0.000000 5 C 2.416113 2.787931 2.431139 1.404517 0.000000 6 C 1.399952 2.419704 2.814620 2.431737 1.394244 7 H 1.088919 2.155304 3.421849 3.892762 3.403601 8 H 2.149804 1.088597 2.166725 3.412913 3.876503 9 H 3.402640 3.877661 3.417277 2.162894 1.089746 10 H 2.162084 3.406353 3.902789 3.417387 2.156951 11 O 4.992788 4.206919 2.849855 2.407813 3.618278 12 S 5.254815 4.115102 2.827719 3.143355 4.541552 13 O 5.985385 4.884238 3.604325 3.787287 5.136316 14 C 4.305733 3.818164 2.538200 1.502839 2.500219 15 H 4.816722 4.570181 3.422776 2.185218 2.670005 16 H 4.856346 4.340563 3.064772 2.180797 3.087279 17 C 3.773795 2.479608 1.489707 2.548754 3.821446 18 H 4.124188 2.847779 2.127387 3.167851 4.351595 19 H 4.037250 2.673555 2.146560 3.364862 4.526594 6 7 8 9 10 6 C 0.000000 7 H 2.161171 0.000000 8 H 3.403152 2.473721 0.000000 9 H 2.152526 4.302196 4.966222 0.000000 10 H 1.088234 2.491281 4.301241 2.479516 0.000000 11 O 4.759954 6.047720 4.875733 3.940565 5.704140 12 S 5.431318 6.222362 4.447478 5.129881 6.485532 13 O 6.090992 6.957549 5.212667 5.624612 7.115655 14 C 3.791896 5.394467 4.700201 2.690129 4.656634 15 H 4.040294 5.881395 5.524198 2.446399 4.728025 16 H 4.348559 5.928899 5.171810 3.185654 5.176632 17 C 4.301679 4.634115 2.666322 4.706428 5.389404 18 H 4.737162 4.894741 2.854692 5.236761 5.795260 19 H 4.799035 4.737257 2.489445 5.471610 5.866907 11 12 13 14 15 11 O 0.000000 12 S 1.687452 0.000000 13 O 2.559301 1.464458 0.000000 14 C 1.430316 2.661620 3.109811 0.000000 15 H 1.992076 3.552110 4.036740 1.109724 0.000000 16 H 2.080670 2.878882 2.762968 1.109204 1.807557 17 C 2.716327 1.824719 2.615917 3.013130 4.038835 18 H 3.520729 2.416990 2.600201 3.628355 4.723551 19 H 3.399639 2.392651 3.382305 3.924123 4.860334 16 17 18 19 16 H 0.000000 17 C 3.332667 0.000000 18 H 3.632447 1.114891 0.000000 19 H 4.376740 1.108797 1.768190 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 -3.029190 -0.871161 -0.026899 2 6 0 -1.766225 -1.458084 -0.085152 3 6 0 -0.600911 -0.669008 -0.010392 4 6 0 -0.728017 0.726161 0.095020 5 6 0 -2.004330 1.308902 0.159088 6 6 0 -3.150723 0.517105 0.106568 7 1 0 -3.921244 -1.493097 -0.083283 8 1 0 -1.681713 -2.539063 -0.182028 9 1 0 -2.100554 2.390714 0.248362 10 1 0 -4.135494 0.976433 0.165718 11 8 0 1.493272 1.117755 -0.747651 12 16 0 2.192097 -0.358868 -0.324895 13 8 0 2.833006 -0.208547 0.983262 14 6 0 0.475370 1.626052 0.119132 15 1 0 0.269017 2.627614 -0.311888 16 1 0 0.889444 1.748937 1.140785 17 6 0 0.710720 -1.375286 -0.005496 18 1 0 0.840898 -1.879636 0.980235 19 1 0 0.715711 -2.191759 -0.755680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3518508 0.6967792 0.5763101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6444081746 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= 0.999999 0.000807 -0.000840 -0.000584 Ang= 0.15 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) = -0.780400261562E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9977 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 0.000335875 0.000037185 -0.000044766 2 6 -0.000440345 0.000004145 -0.000051766 3 6 0.000355283 -0.000193119 0.000412556 4 6 -0.000674688 0.000151283 0.000104856 5 6 -0.000099095 -0.000233619 -0.000245463 6 6 0.000097066 0.000209589 0.000040257 7 1 -0.000067038 -0.000006145 0.000101062 8 1 0.000099260 0.000019692 0.000078468 9 1 0.000038606 0.000029990 0.000032109 10 1 0.000000626 -0.000049404 -0.000132628 11 8 0.002043986 -0.000873238 0.000662001 12 16 -0.002143511 0.002515482 -0.003495722 13 8 0.001052450 0.000605082 0.002152627 14 6 0.000513575 -0.000260285 -0.000492502 15 1 -0.000006453 0.000153115 0.000202901 16 1 -0.000247692 -0.000219066 0.000251688 17 6 -0.000907428 -0.002337103 0.000546824 18 1 0.000021506 0.000403011 -0.000119932 19 1 0.000028017 0.000043406 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495722 RMS 0.000874335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443256 RMS 0.000437151 Search for a local minimum. Step number 22 out of a maximum of 109 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 13 14 15 16 17 18 19 20 21 22 DE= -2.11D-05 DEPred=-1.40D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.9735D+00 4.4666D-01 Trust test= 1.51D+00 RLast= 1.49D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00035 0.00476 0.01506 0.01829 0.01907 Eigenvalues --- 0.01952 0.02021 0.02087 0.02120 0.02212 Eigenvalues --- 0.02245 0.04931 0.06889 0.07804 0.08581 Eigenvalues --- 0.10249 0.10639 0.11592 0.12568 0.13696 Eigenvalues --- 0.14316 0.16001 0.16004 0.16019 0.16109 Eigenvalues --- 0.20283 0.21998 0.22124 0.22622 0.24405 Eigenvalues --- 0.24730 0.33638 0.33677 0.33681 0.33707 Eigenvalues --- 0.35070 0.36768 0.37262 0.37449 0.38517 Eigenvalues --- 0.40174 0.40371 0.40935 0.42805 0.44068 Eigenvalues --- 0.45730 0.46851 0.50273 0.59424 0.71246 Eigenvalues --- 1.38306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.90675841D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.02095 -2.56054 0.00000 1.14386 -0.60428 Iteration 1 RMS(Cart)= 0.05300716 RMS(Int)= 0.00169599 Iteration 2 RMS(Cart)= 0.00204929 RMS(Int)= 0.00040347 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00040347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 -0.00024 0.00037 0.00028 0.00072 2.63481 R2 2.64553 0.00003 -0.00021 0.00012 0.00008 2.64560 R3 2.05776 0.00003 0.00002 0.00010 0.00012 2.05788 R4 2.66323 -0.00002 -0.00076 0.00004 -0.00082 2.66241 R5 2.05715 0.00003 -0.00010 0.00003 -0.00007 2.05708 R6 2.65489 0.00021 0.00040 0.00085 0.00100 2.65589 R7 2.81514 -0.00010 -0.00141 -0.00051 -0.00228 2.81285 R8 2.65415 -0.00006 -0.00047 -0.00017 -0.00070 2.65345 R9 2.83995 0.00025 -0.00069 -0.00041 -0.00081 2.83914 R10 2.63474 -0.00018 0.00033 0.00032 0.00076 2.63550 R11 2.05932 0.00001 -0.00002 0.00002 0.00000 2.05933 R12 2.05646 0.00000 0.00004 0.00008 0.00012 2.05658 R13 3.18882 -0.00234 0.00488 0.00144 0.00651 3.19533 R14 2.70290 0.00015 0.00166 0.00062 0.00257 2.70547 R15 2.76742 0.00244 -0.00183 -0.00019 -0.00202 2.76541 R16 3.44822 0.00209 -0.00111 -0.00011 -0.00152 3.44670 R17 2.09707 0.00002 -0.00056 -0.00029 -0.00084 2.09623 R18 2.09609 0.00010 -0.00203 -0.00089 -0.00293 2.09317 R19 2.10684 -0.00022 0.00000 -0.00010 -0.00009 2.10674 R20 2.09532 -0.00002 -0.00027 -0.00018 -0.00045 2.09487 A1 2.09462 0.00005 0.00032 0.00023 0.00055 2.09517 A2 2.09394 0.00003 -0.00046 -0.00014 -0.00061 2.09333 A3 2.09463 -0.00009 0.00015 -0.00009 0.00006 2.09469 A4 2.10740 0.00000 -0.00073 -0.00037 -0.00137 2.10603 A5 2.08539 0.00010 -0.00011 0.00006 0.00009 2.08548 A6 2.09037 -0.00010 0.00083 0.00030 0.00128 2.09164 A7 2.07737 -0.00006 0.00041 0.00004 0.00074 2.07811 A8 2.05189 0.00019 0.00384 0.00230 0.00721 2.05909 A9 2.15344 -0.00013 -0.00456 -0.00245 -0.00847 2.14497 A10 2.09170 0.00001 0.00012 0.00017 0.00029 2.09199 A11 2.12163 -0.00022 -0.00424 -0.00236 -0.00742 2.11421 A12 2.06972 0.00022 0.00398 0.00213 0.00683 2.07655 A13 2.10579 -0.00004 -0.00056 -0.00034 -0.00108 2.10471 A14 2.08962 -0.00003 0.00032 0.00007 0.00048 2.09010 A15 2.08777 0.00007 0.00023 0.00027 0.00059 2.08836 A16 2.08906 0.00004 0.00015 0.00017 0.00037 2.08943 A17 2.09706 -0.00008 0.00018 -0.00007 0.00008 2.09713 A18 2.09706 0.00003 -0.00032 -0.00009 -0.00044 2.09662 A19 2.04190 0.00019 -0.00014 0.00192 0.00113 2.04303 A20 1.89147 0.00041 0.00093 0.00094 0.00259 1.89406 A21 1.76713 0.00020 0.00104 0.00199 0.00160 1.76873 A22 1.92553 0.00053 -0.00740 -0.00264 -0.01037 1.91515 A23 1.96633 0.00003 0.00100 0.00047 0.00164 1.96797 A24 1.96064 -0.00052 0.00384 0.00089 0.00469 1.96532 A25 1.79025 -0.00018 -0.00142 -0.00045 -0.00169 1.78856 A26 1.90909 0.00018 0.00241 0.00143 0.00388 1.91297 A27 1.90411 0.00001 0.00117 0.00023 0.00136 1.90547 A28 2.03771 -0.00025 -0.00232 -0.00100 -0.00549 2.03222 A29 1.89672 0.00027 -0.00217 -0.00040 -0.00208 1.89464 A30 1.92928 0.00003 0.00491 0.00225 0.00779 1.93707 A31 1.88805 -0.00018 0.00288 0.00071 0.00422 1.89227 A32 1.86303 0.00007 -0.00028 -0.00020 0.00026 1.86329 A33 1.83854 0.00008 -0.00315 -0.00146 -0.00473 1.83381 A34 3.65861 0.00061 0.00197 0.00293 0.00419 3.66279 A35 4.36417 0.00018 0.00247 0.00183 0.00448 4.36866 D1 0.00062 0.00003 -0.00092 0.00003 -0.00089 -0.00026 D2 3.13420 0.00005 -0.00097 -0.00043 -0.00140 3.13280 D3 -3.13888 0.00001 -0.00128 0.00023 -0.00105 -3.13993 D4 -0.00530 0.00003 -0.00133 -0.00023 -0.00156 -0.00686 D5 0.01789 -0.00009 0.00706 0.00238 0.00944 0.02733 D6 -3.12724 -0.00008 0.00723 0.00238 0.00961 -3.11763 D7 -3.12579 -0.00008 0.00742 0.00218 0.00960 -3.11619 D8 0.01226 -0.00006 0.00760 0.00218 0.00977 0.02203 D9 -0.02390 0.00009 -0.00796 -0.00277 -0.01071 -0.03461 D10 3.08523 0.00019 -0.01893 -0.00625 -0.02520 3.06003 D11 3.12573 0.00006 -0.00790 -0.00231 -0.01019 3.11554 D12 -0.04832 0.00016 -0.01887 -0.00579 -0.02468 -0.07300 D13 0.02866 -0.00013 0.01068 0.00312 0.01378 0.04244 D14 -3.09517 -0.00018 0.02091 0.00717 0.02799 -3.06718 D15 -3.07847 -0.00025 0.02218 0.00672 0.02870 -3.04977 D16 0.08089 -0.00029 0.03241 0.01077 0.04291 0.12381 D17 2.88445 -0.00004 -0.06411 -0.03411 -0.09819 2.78626 D18 -1.25854 -0.00024 -0.06372 -0.03421 -0.09821 -1.35675 D19 0.75105 0.00002 -0.06606 -0.03495 -0.10082 0.65023 D20 -0.29114 0.00007 -0.07551 -0.03770 -0.11308 -0.40422 D21 1.84906 -0.00014 -0.07512 -0.03780 -0.11310 1.73596 D22 -2.42454 0.00013 -0.07745 -0.03854 -0.11571 -2.54025 D23 -0.01052 0.00007 -0.00466 -0.00075 -0.00537 -0.01590 D24 3.13361 0.00003 -0.00256 -0.00100 -0.00352 3.13009 D25 3.11382 0.00011 -0.01465 -0.00472 -0.01942 3.09441 D26 -0.02523 0.00007 -0.01255 -0.00497 -0.01756 -0.04279 D27 0.63229 0.00014 0.01489 0.01109 0.02575 0.65804 D28 2.62141 0.00026 0.00912 0.00917 0.01823 2.63963 D29 -1.50279 -0.00011 0.01442 0.01052 0.02499 -1.47780 D30 -2.49175 0.00009 0.02503 0.01510 0.03990 -2.45185 D31 -0.50263 0.00022 0.01926 0.01318 0.03237 -0.47026 D32 1.65636 -0.00015 0.02456 0.01454 0.03914 1.69550 D33 -0.01297 0.00005 -0.00428 -0.00202 -0.00631 -0.01928 D34 3.13216 0.00003 -0.00445 -0.00202 -0.00648 3.12568 D35 3.12608 0.00009 -0.00638 -0.00178 -0.00817 3.11792 D36 -0.01197 0.00007 -0.00655 -0.00178 -0.00834 -0.02031 D37 -1.06540 -0.00033 -0.02194 -0.01801 -0.04012 -1.10553 D38 0.85361 -0.00051 -0.02441 -0.01984 -0.04460 0.80900 D39 -1.14387 -0.00001 -0.01391 -0.00340 -0.01698 -1.16085 D40 3.04076 -0.00019 -0.01077 -0.00245 -0.01310 3.02766 D41 1.02124 -0.00019 -0.01240 -0.00308 -0.01543 1.00580 D42 -0.13251 0.00022 0.06447 0.03788 0.10217 -0.03033 D43 -2.27720 0.00019 0.06668 0.03856 0.10545 -2.17175 D44 2.03504 0.00015 0.06910 0.04000 0.10881 2.14384 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.240787 0.001800 NO RMS Displacement 0.053165 0.001200 NO Predicted change in Energy=-2.951736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.001539 -1.225359 -0.136411 2 6 0 -3.608362 -1.170109 -0.140963 3 6 0 -2.938070 0.067432 -0.076419 4 6 0 -3.693275 1.252423 -0.049567 5 6 0 -5.095846 1.187442 -0.035450 6 6 0 -5.749652 -0.044056 -0.066913 7 1 0 -5.507417 -2.188477 -0.185154 8 1 0 -3.035567 -2.094638 -0.186942 9 1 0 -5.679560 2.107129 -0.003754 10 1 0 -6.836820 -0.086153 -0.040724 11 8 0 -1.889209 2.557791 -0.944320 12 16 0 -0.591701 1.584953 -0.465584 13 8 0 -0.049806 2.115589 0.785929 14 6 0 -3.027245 2.598865 -0.076634 15 1 0 -3.658706 3.380570 -0.546413 16 1 0 -2.715025 2.939724 0.929962 17 6 0 -1.452897 0.052854 0.021943 18 1 0 -1.169289 -0.191772 1.071988 19 1 0 -1.022441 -0.764589 -0.590752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394280 0.000000 3 C 2.435736 1.408887 0.000000 4 C 2.803302 2.425742 1.405439 0.000000 5 C 2.416753 2.789586 2.431481 1.404147 0.000000 6 C 1.399992 2.420455 2.813808 2.431018 1.394647 7 H 1.088983 2.155327 3.420890 3.892208 3.404208 8 H 2.150173 1.088559 2.167087 3.413834 3.878111 9 H 3.403349 3.879301 3.417808 2.162857 1.089748 10 H 2.162221 3.407044 3.901937 3.416686 2.157096 11 O 4.965031 4.183073 2.838177 2.399838 3.603668 12 S 5.239549 4.098290 2.821306 3.146967 4.542065 13 O 6.044196 4.931354 3.644264 3.836401 5.196022 14 C 4.304196 3.814053 2.533003 1.502410 2.504581 15 H 4.815172 4.568982 3.423024 2.185649 2.671379 16 H 4.869622 4.340007 3.051658 2.182529 3.109795 17 C 3.775151 2.483587 1.488498 2.542317 3.815975 18 H 4.149057 2.894386 2.124762 3.116743 4.306565 19 H 4.031371 2.655888 2.150914 3.390364 4.550979 6 7 8 9 10 6 C 0.000000 7 H 2.161296 0.000000 8 H 3.403755 2.473630 0.000000 9 H 2.153253 4.302879 4.967806 0.000000 10 H 1.088298 2.491574 4.301734 2.480142 0.000000 11 O 4.737348 6.016213 4.851067 3.931224 5.682058 12 S 5.423750 6.203359 4.426004 5.135393 6.478782 13 O 6.154645 7.018083 5.252357 5.684875 7.182937 14 C 3.794289 5.392742 4.694806 2.698499 4.660845 15 H 4.041044 5.878990 5.522266 2.449486 4.730148 16 H 4.371003 5.944693 5.166723 3.217687 5.204552 17 C 4.298766 4.637411 2.675854 4.699510 5.386082 18 H 4.722144 4.938278 2.947677 5.175395 5.776694 19 H 4.810415 4.723026 2.446379 5.502734 5.879609 11 12 13 14 15 11 O 0.000000 12 S 1.690896 0.000000 13 O 2.563730 1.463389 0.000000 14 C 1.431674 2.666678 3.137310 0.000000 15 H 1.991586 3.554896 4.049626 1.109278 0.000000 16 H 2.083454 2.879489 2.793446 1.107656 1.806809 17 C 2.720063 1.823916 2.609064 2.995073 4.032656 18 H 3.484807 2.419604 2.580500 3.543866 4.645217 19 H 3.451739 2.391976 3.337168 3.949224 4.912656 16 17 18 19 16 H 0.000000 17 C 3.278946 0.000000 18 H 3.495102 1.114841 0.000000 19 H 4.347338 1.108557 1.764763 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 -3.026756 -0.878994 -0.059483 2 6 0 -1.760335 -1.461173 -0.095005 3 6 0 -0.601384 -0.667890 0.016789 4 6 0 -0.736351 0.727027 0.122853 5 6 0 -2.015577 1.304265 0.167651 6 6 0 -3.157152 0.507004 0.088795 7 1 0 -3.914655 -1.503605 -0.145384 8 1 0 -1.669617 -2.540622 -0.202346 9 1 0 -2.118198 2.385169 0.260748 10 1 0 -4.144983 0.960927 0.139167 11 8 0 1.465238 1.121173 -0.747133 12 16 0 2.178849 -0.359609 -0.350682 13 8 0 2.900436 -0.204381 0.912934 14 6 0 0.468400 1.624318 0.148885 15 1 0 0.261453 2.632627 -0.264616 16 1 0 0.899608 1.728775 1.163799 17 6 0 0.715128 -1.359738 0.078192 18 1 0 0.854967 -1.765581 1.107078 19 1 0 0.728610 -2.247196 -0.585987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3730302 0.6942277 0.5742291 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5691556399 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= 0.999996 0.001121 -0.001899 -0.001563 Ang= 0.31 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) = -0.780878230469E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9977 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 0.000333697 0.000136629 -0.000097270 2 6 -0.000449677 0.000106546 -0.000024940 3 6 0.000068941 -0.000510802 0.000800890 4 6 -0.001213245 -0.000020916 -0.000196003 5 6 0.000033071 -0.000255849 -0.000418011 6 6 0.000207185 0.000204946 0.000133562 7 1 -0.000080061 0.000025062 0.000190918 8 1 0.000114012 0.000074244 0.000167252 9 1 0.000066765 -0.000006803 0.000081091 10 1 0.000033436 -0.000060145 -0.000296355 11 8 0.003101789 -0.001427641 0.001751276 12 16 -0.003266183 0.003523865 -0.005104458 13 8 0.001423283 0.001096815 0.002745230 14 6 0.000939689 -0.000478235 -0.001180976 15 1 -0.000286927 0.000293214 0.000347625 16 1 -0.000053937 -0.000059048 0.000514997 17 6 -0.001042004 -0.003026621 0.000486260 18 1 0.000142762 0.000389815 0.000142266 19 1 -0.000072596 -0.000005076 -0.000043351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104458 RMS 0.001268313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780708 RMS 0.000638881 Search for a local minimum. Step number 23 out of a maximum of 109 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 21 22 23 DE= -4.78D-05 DEPred=-2.95D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.9735D+00 1.0348D+00 Trust test= 1.62D+00 RLast= 3.45D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00481 0.01569 0.01844 0.01943 Eigenvalues --- 0.01957 0.02060 0.02091 0.02121 0.02219 Eigenvalues --- 0.02246 0.04952 0.06859 0.07804 0.08589 Eigenvalues --- 0.10196 0.10542 0.11388 0.12469 0.13664 Eigenvalues --- 0.14006 0.16001 0.16004 0.16017 0.16098 Eigenvalues --- 0.20205 0.21998 0.22382 0.22616 0.24341 Eigenvalues --- 0.24720 0.33624 0.33677 0.33678 0.33702 Eigenvalues --- 0.34569 0.36844 0.37285 0.37447 0.38588 Eigenvalues --- 0.40176 0.40385 0.40835 0.42734 0.44070 Eigenvalues --- 0.45763 0.46864 0.50274 0.61667 0.72516 Eigenvalues --- 1.45695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.68541181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61197 0.00000 -1.08657 0.00000 0.47460 Iteration 1 RMS(Cart)= 0.06093325 RMS(Int)= 0.00230280 Iteration 2 RMS(Cart)= 0.00276661 RMS(Int)= 0.00059170 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00059169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00030 0.00026 0.00032 0.00068 2.63549 R2 2.64560 -0.00009 0.00012 -0.00024 0.00013 2.64573 R3 2.05788 0.00001 0.00012 0.00002 0.00014 2.05802 R4 2.66241 -0.00023 -0.00047 -0.00076 -0.00138 2.66103 R5 2.05708 -0.00001 0.00002 -0.00013 -0.00011 2.05697 R6 2.65589 0.00026 0.00064 0.00088 0.00123 2.65712 R7 2.81285 0.00013 -0.00177 -0.00095 -0.00321 2.80965 R8 2.65345 -0.00030 -0.00036 -0.00063 -0.00107 2.65238 R9 2.83914 0.00056 -0.00059 -0.00041 -0.00054 2.83860 R10 2.63550 -0.00028 0.00034 0.00027 0.00077 2.63627 R11 2.05933 -0.00004 0.00003 -0.00008 -0.00005 2.05928 R12 2.05658 -0.00004 0.00009 0.00002 0.00011 2.05670 R13 3.19533 -0.00378 0.00280 0.00184 0.00484 3.20017 R14 2.70547 -0.00016 0.00189 0.00064 0.00298 2.70845 R15 2.76541 0.00327 -0.00070 -0.00064 -0.00134 2.76407 R16 3.44670 0.00306 0.00058 -0.00061 -0.00052 3.44618 R17 2.09623 0.00022 -0.00070 -0.00018 -0.00089 2.09534 R18 2.09317 0.00043 -0.00196 -0.00120 -0.00316 2.09001 R19 2.10674 0.00008 -0.00072 0.00038 -0.00035 2.10640 R20 2.09487 0.00000 -0.00037 -0.00039 -0.00076 2.09411 A1 2.09517 0.00007 0.00037 0.00038 0.00078 2.09595 A2 2.09333 0.00006 -0.00029 -0.00024 -0.00055 2.09278 A3 2.09469 -0.00012 -0.00008 -0.00014 -0.00023 2.09446 A4 2.10603 -0.00003 -0.00080 -0.00081 -0.00200 2.10403 A5 2.08548 0.00016 0.00022 0.00027 0.00068 2.08616 A6 2.09164 -0.00013 0.00057 0.00055 0.00132 2.09296 A7 2.07811 -0.00006 0.00036 0.00041 0.00118 2.07930 A8 2.05909 0.00031 0.00462 0.00440 0.01051 2.06960 A9 2.14497 -0.00024 -0.00532 -0.00500 -0.01229 2.13267 A10 2.09199 0.00004 0.00021 0.00017 0.00040 2.09239 A11 2.11421 -0.00031 -0.00478 -0.00386 -0.00977 2.10445 A12 2.07655 0.00027 0.00436 0.00352 0.00889 2.08544 A13 2.10471 -0.00008 -0.00069 -0.00068 -0.00162 2.10309 A14 2.09010 -0.00002 0.00021 0.00032 0.00065 2.09076 A15 2.08836 0.00009 0.00048 0.00036 0.00096 2.08932 A16 2.08943 0.00007 0.00021 0.00032 0.00062 2.09005 A17 2.09713 -0.00011 -0.00003 -0.00012 -0.00019 2.09694 A18 2.09662 0.00004 -0.00018 -0.00020 -0.00043 2.09619 A19 2.04303 0.00051 0.00083 0.00414 0.00388 2.04691 A20 1.89406 0.00013 0.00364 0.00114 0.00593 1.89999 A21 1.76873 0.00032 0.00092 0.00179 0.00042 1.76915 A22 1.91515 0.00071 -0.00592 -0.00405 -0.01046 1.90469 A23 1.96797 -0.00011 0.00168 0.00034 0.00231 1.97029 A24 1.96532 -0.00048 0.00159 0.00235 0.00385 1.96917 A25 1.78856 -0.00005 -0.00151 -0.00043 -0.00168 1.78688 A26 1.91297 0.00003 0.00300 0.00128 0.00435 1.91732 A27 1.90547 -0.00004 0.00094 0.00027 0.00117 1.90664 A28 2.03222 -0.00044 -0.00404 -0.00348 -0.01061 2.02161 A29 1.89464 0.00043 -0.00026 -0.00052 -0.00010 1.89454 A30 1.93707 -0.00009 0.00493 0.00379 0.00966 1.94672 A31 1.89227 -0.00026 0.00202 0.00164 0.00446 1.89673 A32 1.86329 0.00030 -0.00030 0.00117 0.00205 1.86533 A33 1.83381 0.00010 -0.00228 -0.00258 -0.00506 1.82874 A34 3.66279 0.00045 0.00457 0.00292 0.00634 3.66914 A35 4.36866 0.00021 0.00279 0.00231 0.00534 4.37400 D1 -0.00026 0.00004 -0.00032 -0.00042 -0.00073 -0.00099 D2 3.13280 0.00007 -0.00040 -0.00022 -0.00063 3.13217 D3 -3.13993 0.00002 -0.00061 -0.00049 -0.00109 -3.14101 D4 -0.00686 0.00005 -0.00069 -0.00029 -0.00099 -0.00785 D5 0.02733 -0.00016 0.00534 0.00326 0.00861 0.03594 D6 -3.11763 -0.00015 0.00558 0.00285 0.00842 -3.10921 D7 -3.11619 -0.00014 0.00562 0.00333 0.00896 -3.10723 D8 0.02203 -0.00013 0.00586 0.00292 0.00877 0.03080 D9 -0.03461 0.00015 -0.00618 -0.00363 -0.00983 -0.04444 D10 3.06003 0.00033 -0.01420 -0.00829 -0.02255 3.03748 D11 3.11554 0.00011 -0.00610 -0.00383 -0.00992 3.10562 D12 -0.07300 0.00030 -0.01412 -0.00849 -0.02265 -0.09565 D13 0.04244 -0.00020 0.00769 0.00487 0.01258 0.05502 D14 -3.06718 -0.00029 0.01576 0.01095 0.02666 -3.04052 D15 -3.04977 -0.00042 0.01588 0.00950 0.02512 -3.02464 D16 0.12381 -0.00051 0.02395 0.01557 0.03920 0.16301 D17 2.78626 0.00005 -0.05888 -0.05263 -0.11128 2.67497 D18 -1.35675 -0.00027 -0.05930 -0.05336 -0.11302 -1.46977 D19 0.65023 0.00005 -0.05950 -0.05469 -0.11386 0.53636 D20 -0.40422 0.00025 -0.06707 -0.05731 -0.12400 -0.52822 D21 1.73596 -0.00007 -0.06750 -0.05804 -0.12574 1.61022 D22 -2.54025 0.00025 -0.06770 -0.05937 -0.12658 -2.66683 D23 -0.01590 0.00009 -0.00276 -0.00208 -0.00481 -0.02071 D24 3.13009 0.00003 -0.00141 -0.00133 -0.00270 3.12739 D25 3.09441 0.00016 -0.01078 -0.00816 -0.01908 3.07533 D26 -0.04279 0.00011 -0.00943 -0.00741 -0.01696 -0.05975 D27 0.65804 0.00017 0.01646 0.01563 0.03181 0.68985 D28 2.63963 0.00048 0.01196 0.01281 0.02468 2.66431 D29 -1.47780 -0.00005 0.01579 0.01529 0.03114 -1.44666 D30 -2.45185 0.00008 0.02452 0.02172 0.04599 -2.40587 D31 -0.47026 0.00039 0.02001 0.01890 0.03885 -0.43141 D32 1.69550 -0.00013 0.02385 0.02137 0.04531 1.74081 D33 -0.01928 0.00010 -0.00379 -0.00200 -0.00581 -0.02509 D34 3.12568 0.00009 -0.00404 -0.00159 -0.00562 3.12006 D35 3.11792 0.00015 -0.00514 -0.00274 -0.00792 3.10999 D36 -0.02031 0.00014 -0.00538 -0.00233 -0.00774 -0.02804 D37 -1.10553 -0.00049 -0.02540 -0.03100 -0.05663 -1.16216 D38 0.80900 -0.00071 -0.02819 -0.03331 -0.06198 0.74703 D39 -1.16085 0.00000 -0.00966 -0.00214 -0.01127 -1.17211 D40 3.02766 -0.00018 -0.00804 -0.00043 -0.00825 3.01941 D41 1.00580 -0.00011 -0.00961 -0.00105 -0.01056 0.99525 D42 -0.03033 0.00037 0.06180 0.05939 0.12088 0.09055 D43 -2.17175 0.00033 0.06341 0.06124 0.12501 -2.04674 D44 2.14384 0.00019 0.06524 0.06288 0.12776 2.27161 Item Value Threshold Converged? Maximum Force 0.003781 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.281594 0.001800 NO RMS Displacement 0.061224 0.001200 NO Predicted change in Energy=-2.853579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.003366 -1.227166 -0.175404 2 6 0 -3.609896 -1.170503 -0.168311 3 6 0 -2.944305 0.066290 -0.067142 4 6 0 -3.701883 1.250178 -0.027549 5 6 0 -5.103864 1.183465 -0.021982 6 6 0 -5.754246 -0.049325 -0.080345 7 1 0 -5.507299 -2.189451 -0.253544 8 1 0 -3.035145 -2.092569 -0.233795 9 1 0 -5.689411 2.101444 0.022140 10 1 0 -6.841372 -0.094692 -0.055403 11 8 0 -1.920678 2.544515 -0.962282 12 16 0 -0.610020 1.557307 -0.543490 13 8 0 0.039896 2.112546 0.643422 14 6 0 -3.025565 2.591238 -0.050553 15 1 0 -3.661300 3.387410 -0.488051 16 1 0 -2.675148 2.912210 0.948140 17 6 0 -1.464011 0.068088 0.071804 18 1 0 -1.208694 -0.070765 1.147906 19 1 0 -1.006122 -0.800600 -0.441739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394639 0.000000 3 C 2.434025 1.408156 0.000000 4 C 2.802312 2.426514 1.406087 0.000000 5 C 2.417598 2.791867 2.431834 1.403579 0.000000 6 C 1.400060 2.421366 2.812349 2.429750 1.395053 7 H 1.089058 2.155379 3.419364 3.891227 3.404841 8 H 2.150866 1.088501 2.167187 3.414826 3.880318 9 H 3.404311 3.881532 3.418396 2.162728 1.089723 10 H 2.162213 3.407720 3.900408 3.415529 2.157251 11 O 4.934341 4.157548 2.826781 2.392013 3.587380 12 S 5.214428 4.071972 2.810503 3.149625 4.539424 13 O 6.103985 4.975771 3.687481 3.898050 5.269177 14 C 4.302034 3.808675 2.526310 1.502125 2.510373 15 H 4.815932 4.569403 3.423608 2.186658 2.674993 16 H 4.880306 4.334600 3.033563 2.183691 3.135022 17 C 3.777013 2.489294 1.486802 2.532840 3.808070 18 H 4.181859 2.950868 2.123080 3.056562 4.256064 19 H 4.028753 2.644093 2.156009 3.412385 4.572112 6 7 8 9 10 6 C 0.000000 7 H 2.161278 0.000000 8 H 3.404689 2.474131 0.000000 9 H 2.154185 4.303597 4.969948 0.000000 10 H 1.088358 2.491391 4.302407 2.481137 0.000000 11 O 4.711906 5.981354 4.824446 3.920299 5.656949 12 S 5.409143 6.172974 4.393033 5.139673 6.465066 13 O 6.226524 7.076941 5.282838 5.762905 7.260310 14 C 3.797257 5.390288 4.687400 2.709476 4.666329 15 H 4.044477 5.879123 5.521494 2.455043 4.735512 16 H 4.394237 5.957522 5.155035 3.255856 5.235072 17 C 4.294538 4.642253 2.688921 4.689457 5.381328 18 H 4.708620 4.993085 3.054949 5.105161 5.759825 19 H 4.820757 4.714331 2.414407 5.529036 5.890476 11 12 13 14 15 11 O 0.000000 12 S 1.693456 0.000000 13 O 2.570746 1.462683 0.000000 14 C 1.433251 2.673361 3.179276 0.000000 15 H 1.991264 3.558464 4.074845 1.108808 0.000000 16 H 2.086656 2.885390 2.846713 1.105984 1.805812 17 C 2.722236 1.823639 2.601593 2.969799 4.019878 18 H 3.435041 2.422777 2.565215 3.438543 4.544294 19 H 3.506733 2.393110 3.279961 3.966831 4.958987 16 17 18 19 16 H 0.000000 17 C 3.213074 0.000000 18 H 3.329944 1.114658 0.000000 19 H 4.301438 1.108155 1.760871 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 -3.019596 -0.891822 -0.096923 2 6 0 -1.748799 -1.466330 -0.102639 3 6 0 -0.600570 -0.665621 0.050132 4 6 0 -0.747372 0.728866 0.154712 5 6 0 -2.030428 1.297617 0.172687 6 6 0 -3.163761 0.491619 0.062693 7 1 0 -3.900531 -1.521084 -0.215367 8 1 0 -1.647726 -2.543914 -0.218526 9 1 0 -2.142736 2.377412 0.267162 10 1 0 -4.156054 0.937336 0.097535 11 8 0 1.435698 1.130202 -0.736837 12 16 0 2.159746 -0.358575 -0.380336 13 8 0 2.975917 -0.211001 0.824457 14 6 0 0.458619 1.623759 0.188325 15 1 0 0.252382 2.640318 -0.203504 16 1 0 0.904236 1.705489 1.197259 17 6 0 0.721717 -1.334321 0.172520 18 1 0 0.875289 -1.624083 1.237845 19 1 0 0.747422 -2.290484 -0.387032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3951708 0.6919634 0.5724173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5011080261 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= 0.999996 0.000539 -0.002006 -0.002082 Ang= 0.34 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) = -0.781537431935E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9977 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 0.000196584 0.000223370 -0.000148954 2 6 -0.000346095 0.000176303 -0.000003261 3 6 -0.000282676 -0.000937306 0.001198759 4 6 -0.001699142 -0.000039278 -0.000548867 5 6 0.000219039 -0.000158976 -0.000598913 6 6 0.000272970 0.000101243 0.000209725 7 1 -0.000085195 0.000039673 0.000278406 8 1 0.000116723 0.000107748 0.000268833 9 1 0.000082147 -0.000048786 0.000133194 10 1 0.000054326 -0.000052905 -0.000434171 11 8 0.003975985 -0.001829978 0.002803191 12 16 -0.004044660 0.004305825 -0.006166792 13 8 0.001677091 0.001540132 0.002841244 14 6 0.001141505 -0.000666033 -0.001921917 15 1 -0.000559996 0.000398559 0.000495601 16 1 0.000227640 0.000111361 0.000744426 17 6 -0.001018558 -0.003581143 0.000579716 18 1 0.000279130 0.000366736 0.000371656 19 1 -0.000206817 -0.000056544 -0.000101878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166792 RMS 0.001575000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004876456 RMS 0.000807360 Search for a local minimum. Step number 24 out of a maximum of 109 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 23 24 DE= -6.59D-05 DEPred=-2.85D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 3.9735D+00 1.1772D+00 Trust test= 2.31D+00 RLast= 3.92D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00036 0.00486 0.01534 0.01856 0.01951 Eigenvalues --- 0.01982 0.02089 0.02095 0.02127 0.02220 Eigenvalues --- 0.02246 0.04991 0.06791 0.07826 0.08489 Eigenvalues --- 0.10124 0.10439 0.11172 0.12346 0.13437 Eigenvalues --- 0.13832 0.16001 0.16004 0.16014 0.16065 Eigenvalues --- 0.20083 0.21996 0.22598 0.22638 0.24192 Eigenvalues --- 0.24697 0.33348 0.33664 0.33678 0.33693 Eigenvalues --- 0.33853 0.36738 0.37267 0.37444 0.38659 Eigenvalues --- 0.40166 0.40432 0.40666 0.42566 0.44061 Eigenvalues --- 0.45769 0.46761 0.50305 0.56496 0.71821 Eigenvalues --- 0.92195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.18642174D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77854 -5.98136 4.93086 -2.91287 2.18482 Iteration 1 RMS(Cart)= 0.11034023 RMS(Int)= 0.02633186 Iteration 2 RMS(Cart)= 0.03618543 RMS(Int)= 0.00286989 Iteration 3 RMS(Cart)= 0.00110047 RMS(Int)= 0.00269860 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00269860 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00269860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63549 -0.00023 -0.00254 0.00045 -0.00247 2.63301 R2 2.64573 -0.00019 0.00025 0.00020 -0.00066 2.64507 R3 2.05802 -0.00002 -0.00015 0.00014 -0.00002 2.05800 R4 2.66103 -0.00037 0.00164 0.00057 0.00292 2.66395 R5 2.05697 -0.00005 0.00033 0.00017 0.00050 2.05747 R6 2.65712 0.00044 -0.00227 0.00105 -0.00007 2.65705 R7 2.80965 0.00049 0.00400 0.00035 0.00658 2.81623 R8 2.65238 -0.00052 0.00160 0.00027 0.00225 2.65463 R9 2.83860 0.00080 0.00273 -0.00062 -0.00014 2.83847 R10 2.63627 -0.00027 -0.00239 0.00050 -0.00261 2.63366 R11 2.05928 -0.00008 -0.00001 0.00008 0.00007 2.05935 R12 2.05670 -0.00006 -0.00029 0.00015 -0.00014 2.05656 R13 3.20017 -0.00488 -0.02538 0.00084 -0.02533 3.17483 R14 2.70845 -0.00049 -0.00588 0.00040 -0.00753 2.70092 R15 2.76407 0.00364 0.00874 -0.00086 0.00787 2.77194 R16 3.44618 0.00397 0.01015 0.00028 0.01277 3.45894 R17 2.09534 0.00041 0.00187 -0.00032 0.00155 2.09690 R18 2.09001 0.00078 0.00778 -0.00044 0.00733 2.09734 R19 2.10640 0.00038 -0.00196 -0.00087 -0.00283 2.10357 R20 2.09411 0.00001 0.00052 -0.00005 0.00047 2.09458 A1 2.09595 0.00007 -0.00111 -0.00004 -0.00124 2.09470 A2 2.09278 0.00007 0.00215 -0.00013 0.00206 2.09485 A3 2.09446 -0.00014 -0.00104 0.00017 -0.00082 2.09364 A4 2.10403 -0.00007 0.00286 0.00004 0.00468 2.10872 A5 2.08616 0.00021 0.00131 -0.00016 0.00026 2.08643 A6 2.09296 -0.00014 -0.00415 0.00010 -0.00494 2.08802 A7 2.07930 -0.00007 -0.00152 -0.00011 -0.00361 2.07569 A8 2.06960 0.00041 -0.01394 0.00028 -0.02064 2.04896 A9 2.13267 -0.00032 0.01676 -0.00009 0.02582 2.15850 A10 2.09239 0.00007 -0.00051 -0.00020 -0.00061 2.09178 A11 2.10445 -0.00036 0.01641 0.00046 0.02160 2.12605 A12 2.08544 0.00030 -0.01545 -0.00027 -0.02009 2.06535 A13 2.10309 -0.00010 0.00199 0.00012 0.00320 2.10629 A14 2.09076 0.00000 -0.00129 -0.00002 -0.00186 2.08890 A15 2.08932 0.00010 -0.00069 -0.00009 -0.00132 2.08800 A16 2.09005 0.00011 -0.00058 0.00009 -0.00093 2.08912 A17 2.09694 -0.00014 -0.00100 0.00008 -0.00070 2.09624 A18 2.09619 0.00003 0.00158 -0.00017 0.00163 2.09782 A19 2.04691 0.00090 0.00267 0.00344 0.01087 2.05778 A20 1.89999 -0.00029 0.00441 0.00092 0.00014 1.90013 A21 1.76915 0.00036 -0.00712 0.00033 0.00361 1.77276 A22 1.90469 0.00083 0.03162 0.00103 0.03487 1.93956 A23 1.97029 -0.00026 -0.00168 0.00009 -0.00278 1.96751 A24 1.96917 -0.00038 -0.01898 -0.00071 -0.01942 1.94975 A25 1.78688 0.00011 0.00397 -0.00090 0.00203 1.78891 A26 1.91732 -0.00017 -0.00892 -0.00012 -0.00946 1.90786 A27 1.90664 -0.00008 -0.00428 0.00061 -0.00347 1.90317 A28 2.02161 -0.00065 0.00408 -0.00003 0.01861 2.04022 A29 1.89454 0.00063 0.01286 0.00078 0.00999 1.90454 A30 1.94672 -0.00025 -0.01886 0.00029 -0.02250 1.92422 A31 1.89673 -0.00037 -0.01328 -0.00014 -0.01775 1.87898 A32 1.86533 0.00058 0.00156 -0.00037 -0.00372 1.86162 A33 1.82874 0.00011 0.01483 -0.00060 0.01513 1.84388 A34 3.66914 0.00008 -0.00270 0.00126 0.00375 3.67288 A35 4.37400 0.00019 -0.01123 -0.00121 -0.01363 4.36037 D1 -0.00099 0.00006 0.00369 0.00082 0.00452 0.00353 D2 3.13217 0.00008 0.00676 -0.00053 0.00632 3.13849 D3 -3.14101 0.00004 0.00347 0.00131 0.00476 -3.13625 D4 -0.00785 0.00006 0.00654 -0.00004 0.00656 -0.00129 D5 0.03594 -0.00021 -0.03087 0.00104 -0.02987 0.00606 D6 -3.10921 -0.00021 -0.03161 0.00274 -0.02887 -3.13809 D7 -3.10723 -0.00019 -0.03065 0.00055 -0.03011 -3.13734 D8 0.03080 -0.00020 -0.03139 0.00224 -0.02911 0.00169 D9 -0.04444 0.00018 0.03457 -0.00196 0.03258 -0.01186 D10 3.03748 0.00047 0.08342 -0.00054 0.08321 3.12069 D11 3.10562 0.00016 0.03146 -0.00060 0.03075 3.13637 D12 -0.09565 0.00045 0.08032 0.00082 0.08139 -0.01426 D13 0.05502 -0.00026 -0.04560 0.00126 -0.04437 0.01065 D14 -3.04052 -0.00038 -0.08969 0.00140 -0.08792 -3.12844 D15 -3.02464 -0.00058 -0.09726 -0.00023 -0.09665 -3.12129 D16 0.16301 -0.00070 -0.14134 -0.00009 -0.14020 0.02280 D17 2.67497 0.00020 0.26683 -0.00481 0.26204 2.93701 D18 -1.46977 -0.00025 0.26265 -0.00440 0.25991 -1.20986 D19 0.53636 0.00011 0.27748 -0.00451 0.27146 0.80782 D20 -0.52822 0.00051 0.31784 -0.00334 0.31413 -0.21409 D21 1.61022 0.00006 0.31366 -0.00293 0.31199 1.92222 D22 -2.66683 0.00042 0.32849 -0.00305 0.32354 -2.34328 D23 -0.02071 0.00010 0.01898 0.00057 0.01947 -0.00124 D24 3.12739 0.00003 0.01399 -0.00123 0.01259 3.13999 D25 3.07533 0.00020 0.06173 0.00045 0.06260 3.13793 D26 -0.05975 0.00014 0.05674 -0.00135 0.05573 -0.00402 D27 0.68985 0.00017 -0.06125 -0.00144 -0.06173 0.62812 D28 2.66431 0.00067 -0.03762 -0.00187 -0.03920 2.62511 D29 -1.44666 0.00005 -0.05924 -0.00154 -0.06113 -1.50779 D30 -2.40587 0.00006 -0.10479 -0.00130 -0.10513 -2.51100 D31 -0.43141 0.00055 -0.08115 -0.00173 -0.08260 -0.51401 D32 1.74081 -0.00007 -0.10277 -0.00140 -0.10454 1.63627 D33 -0.02509 0.00013 0.01959 -0.00173 0.01788 -0.00721 D34 3.12006 0.00014 0.02034 -0.00343 0.01689 3.13694 D35 3.10999 0.00020 0.02458 0.00007 0.02475 3.13474 D36 -0.02804 0.00021 0.02532 -0.00163 0.02375 -0.00429 D37 -1.16216 -0.00068 0.08237 -0.00917 0.07439 -1.08777 D38 0.74703 -0.00087 0.09360 -0.00796 0.08802 0.83505 D39 -1.17211 0.00002 0.06380 0.00584 0.06752 -1.10459 D40 3.01941 -0.00012 0.04842 0.00574 0.05327 3.07268 D41 0.99525 -0.00001 0.05503 0.00556 0.06015 1.05539 D42 0.09055 0.00051 -0.26551 0.00680 -0.25835 -0.16780 D43 -2.04674 0.00043 -0.27475 0.00591 -0.27057 -2.31731 D44 2.27161 0.00020 -0.28641 0.00686 -0.27794 1.99367 Item Value Threshold Converged? Maximum Force 0.004876 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.671801 0.001800 NO RMS Displacement 0.143222 0.001200 NO Predicted change in Energy=-8.302734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.997891 -1.223196 -0.073283 2 6 0 -3.605641 -1.168609 -0.079062 3 6 0 -2.931338 0.069358 -0.074917 4 6 0 -3.686687 1.255277 -0.079409 5 6 0 -5.089957 1.190498 -0.074912 6 6 0 -5.745047 -0.039592 -0.067508 7 1 0 -5.505478 -2.186721 -0.071544 8 1 0 -3.032092 -2.094054 -0.080593 9 1 0 -5.672733 2.111338 -0.076893 10 1 0 -6.832530 -0.080560 -0.059690 11 8 0 -1.844061 2.599855 -0.881595 12 16 0 -0.576126 1.618235 -0.380267 13 8 0 -0.117127 2.071925 0.936976 14 6 0 -3.035513 2.608779 -0.092190 15 1 0 -3.654162 3.377423 -0.599869 16 1 0 -2.793801 2.957833 0.933255 17 6 0 -1.441515 0.038688 -0.053955 18 1 0 -1.098402 -0.335954 0.936520 19 1 0 -1.062326 -0.690904 -0.797241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393331 0.000000 3 C 2.437486 1.409703 0.000000 4 C 2.803947 2.425240 1.406050 0.000000 5 C 2.415450 2.787220 2.432404 1.404771 0.000000 6 C 1.399712 2.419064 2.815827 2.431804 1.393672 7 H 1.089049 2.155456 3.422878 3.892995 3.402687 8 H 2.150072 1.088765 2.165763 3.412698 3.875967 9 H 3.402138 3.876974 3.418323 2.162689 1.089760 10 H 2.161413 3.405443 3.904101 3.417774 2.156938 11 O 5.021526 4.236572 2.869898 2.417987 3.629444 12 S 5.264976 4.127370 2.835363 3.146084 4.544323 13 O 5.974973 4.868586 3.599165 3.800226 5.150715 14 C 4.305266 3.820193 2.541616 1.502052 2.496509 15 H 4.821680 4.576024 3.426565 2.185278 2.668282 16 H 4.832405 4.325667 3.062453 2.172886 3.067932 17 C 3.773663 2.478233 1.490286 2.553729 3.825994 18 H 4.124671 2.830365 2.132355 3.203646 4.391533 19 H 4.036845 2.685597 2.143118 3.345172 4.503692 6 7 8 9 10 6 C 0.000000 7 H 2.160456 0.000000 8 H 3.403103 2.475138 0.000000 9 H 2.152166 4.301315 4.965714 0.000000 10 H 1.088282 2.489402 4.300921 2.479888 0.000000 11 O 4.779865 6.080580 4.907728 3.942705 5.722322 12 S 5.437275 6.234702 4.461240 5.129385 6.490860 13 O 6.094340 6.941722 5.185350 5.647499 7.122021 14 C 3.788938 5.394253 4.702848 2.683767 4.653057 15 H 4.041188 5.887800 5.531155 2.439489 4.727734 16 H 4.323880 5.901631 5.158123 3.166260 5.150641 17 C 4.304265 4.633417 2.660683 4.711646 5.392337 18 H 4.763110 4.885064 2.804387 5.285901 5.825623 19 H 4.783785 4.744017 2.522378 5.443098 5.849082 11 12 13 14 15 11 O 0.000000 12 S 1.680050 0.000000 13 O 2.562853 1.466848 0.000000 14 C 1.429265 2.666974 3.140760 0.000000 15 H 1.990087 3.552080 4.071465 1.109629 0.000000 16 H 2.079383 2.904814 2.819474 1.109865 1.807414 17 C 2.721508 1.830395 2.621069 3.024510 4.042397 18 H 3.532779 2.413619 2.600151 3.671798 4.762517 19 H 3.383389 2.396327 3.396195 3.908769 4.827821 16 17 18 19 16 H 0.000000 17 C 3.365215 0.000000 18 H 3.704514 1.113160 0.000000 19 H 4.393849 1.108406 1.770090 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 -3.030614 -0.875843 -0.007805 2 6 0 -1.767536 -1.460981 -0.067963 3 6 0 -0.601856 -0.669930 -0.016101 4 6 0 -0.731485 0.726603 0.083247 5 6 0 -2.009034 1.307811 0.141960 6 6 0 -3.153924 0.514152 0.101301 7 1 0 -3.922509 -1.499738 -0.043932 8 1 0 -1.680561 -2.543172 -0.149854 9 1 0 -2.106352 2.390376 0.220451 10 1 0 -4.139718 0.972442 0.151688 11 8 0 1.514747 1.139351 -0.710948 12 16 0 2.198083 -0.345764 -0.323582 13 8 0 2.825491 -0.248827 0.998767 14 6 0 0.466295 1.631940 0.126251 15 1 0 0.262968 2.632884 -0.307392 16 1 0 0.850014 1.756380 1.160212 17 6 0 0.709260 -1.377107 -0.058850 18 1 0 0.851992 -1.938396 0.891786 19 1 0 0.706284 -2.142624 -0.860435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424211 0.6955286 0.5742912 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4066498672 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= 0.999964 -0.006096 0.004568 0.003626 Ang= -0.97 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) = -0.780395125450E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 0.9977 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 0.000093925 -0.000274535 0.000065128 2 6 0.000235454 0.000132852 -0.000020146 3 6 -0.000047388 0.000878185 -0.000780264 4 6 0.000423060 -0.001265894 0.000068119 5 6 0.000179229 0.000029546 0.000085976 6 6 -0.000281932 0.000079231 0.000042732 7 1 0.000028688 -0.000036388 -0.000016774 8 1 -0.000016371 -0.000053529 0.000023776 9 1 -0.000027953 0.000031109 -0.000037113 10 1 -0.000019935 0.000025383 -0.000019900 11 8 0.000414907 -0.000484466 -0.000485669 12 16 -0.000772389 0.000874031 -0.000214393 13 8 -0.000032024 -0.000269744 -0.000086309 14 6 0.000600990 0.000108580 0.000556122 15 1 -0.000047300 0.000183659 -0.000006706 16 1 0.000093663 0.000055912 0.000070377 17 6 -0.000809662 0.000096098 0.000445837 18 1 -0.000180256 -0.000088897 0.000294799 19 1 0.000165291 -0.000021133 0.000014409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265894 RMS 0.000359175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113067 RMS 0.000225686 Search for a local minimum. Step number 25 out of a maximum of 109 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.14D-04 DEPred=-8.30D-04 R=-1.38D-01 Trust test=-1.38D-01 RLast= 9.29D-01 DXMaxT set to 1.18D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00002 0.00575 0.00858 0.01857 0.01947 Eigenvalues --- 0.01960 0.02053 0.02117 0.02176 0.02227 Eigenvalues --- 0.02310 0.05034 0.07042 0.07782 0.08455 Eigenvalues --- 0.10457 0.10731 0.12214 0.12851 0.13421 Eigenvalues --- 0.15020 0.16001 0.16001 0.16017 0.16044 Eigenvalues --- 0.19143 0.21489 0.22000 0.22639 0.24174 Eigenvalues --- 0.24777 0.33616 0.33650 0.33684 0.33701 Eigenvalues --- 0.34305 0.36721 0.37185 0.37455 0.38163 Eigenvalues --- 0.39669 0.40208 0.41596 0.42875 0.44124 Eigenvalues --- 0.45888 0.47326 0.50455 0.64978 0.75588 Eigenvalues --- 1.22982 Eigenvalue 1 is 2.32D-05 Eigenvector: D44 D43 D42 D22 D19 1 0.34277 0.32950 0.32259 -0.30555 -0.29530 D21 D20 D18 D17 D38 1 -0.28822 -0.28739 -0.27798 -0.27715 -0.18819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.89888578D-05. DidBck=T Rises=F En-DIIS coefs: 0.43082 0.56918 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13578428 RMS(Int)= 0.28375968 Iteration 2 RMS(Cart)= 0.13529255 RMS(Int)= 0.20840264 Iteration 3 RMS(Cart)= 0.12468522 RMS(Int)= 0.13997296 Iteration 4 RMS(Cart)= 0.10975635 RMS(Int)= 0.08058450 Iteration 5 RMS(Cart)= 0.08863349 RMS(Int)= 0.04343834 Iteration 6 RMS(Cart)= 0.02227913 RMS(Int)= 0.04008244 Iteration 7 RMS(Cart)= 0.00169948 RMS(Int)= 0.04007206 Iteration 8 RMS(Cart)= 0.00008082 RMS(Int)= 0.04007203 Iteration 9 RMS(Cart)= 0.00000861 RMS(Int)= 0.04007203 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.04007203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 0.00000 0.00141 0.01011 0.01730 2.65032 R2 2.64507 0.00024 0.00037 -0.01146 0.00410 2.64917 R3 2.05800 0.00002 0.00001 0.00022 0.00023 2.05823 R4 2.66395 -0.00009 -0.00166 -0.01375 -0.02506 2.63889 R5 2.05747 0.00004 -0.00028 -0.00295 -0.00323 2.05423 R6 2.65705 -0.00111 0.00004 0.02549 0.00353 2.66058 R7 2.81623 -0.00088 -0.00375 0.00572 -0.03060 2.78563 R8 2.65463 0.00004 -0.00128 -0.01377 -0.02081 2.63382 R9 2.83847 0.00053 0.00008 -0.01439 0.01670 2.85516 R10 2.63366 0.00018 0.00149 0.00743 0.01851 2.65217 R11 2.05935 0.00004 -0.00004 -0.00189 -0.00193 2.05742 R12 2.05656 0.00002 0.00008 0.00072 0.00080 2.05735 R13 3.17483 -0.00089 0.01442 0.04933 0.07671 3.25155 R14 2.70092 -0.00002 0.00429 -0.01191 0.02753 2.72845 R15 2.77194 -0.00017 -0.00448 -0.01186 -0.01634 2.75560 R16 3.45894 0.00005 -0.00727 -0.02887 -0.07088 3.38807 R17 2.09690 0.00016 -0.00088 -0.00085 -0.00174 2.09516 R18 2.09734 0.00010 -0.00417 -0.01084 -0.01502 2.08233 R19 2.10357 0.00024 0.00161 0.01565 0.01726 2.12083 R20 2.09458 0.00006 -0.00027 -0.00491 -0.00518 2.08940 A1 2.09470 -0.00018 0.00071 0.00621 0.00884 2.10354 A2 2.09485 0.00005 -0.00118 -0.00559 -0.00773 2.08712 A3 2.09364 0.00013 0.00047 -0.00062 -0.00111 2.09253 A4 2.10872 0.00000 -0.00267 -0.00799 -0.03383 2.07488 A5 2.08643 -0.00005 -0.00015 0.00009 0.01156 2.09799 A6 2.08802 0.00004 0.00281 0.00790 0.02225 2.11027 A7 2.07569 0.00030 0.00205 0.00059 0.02941 2.10510 A8 2.04896 -0.00023 0.01175 0.04710 0.15015 2.19911 A9 2.15850 -0.00007 -0.01470 -0.04783 -0.17998 1.97852 A10 2.09178 -0.00001 0.00035 0.00412 0.00783 2.09961 A11 2.12605 -0.00001 -0.01230 -0.05240 -0.13926 1.98679 A12 2.06535 0.00002 0.01143 0.04814 0.12686 2.19221 A13 2.10629 0.00005 -0.00182 -0.00836 -0.02570 2.08058 A14 2.08890 -0.00002 0.00106 0.00678 0.01560 2.10450 A15 2.08800 -0.00003 0.00075 0.00158 0.01010 2.09810 A16 2.08912 -0.00017 0.00053 0.00509 0.01103 2.10015 A17 2.09624 0.00011 0.00040 -0.00028 -0.00263 2.09362 A18 2.09782 0.00006 -0.00093 -0.00482 -0.00845 2.08937 A19 2.05778 -0.00056 -0.00619 0.09333 -0.02858 2.02920 A20 1.90013 0.00017 -0.00008 -0.04859 0.03258 1.93271 A21 1.77276 0.00014 -0.00205 0.07254 -0.09202 1.68074 A22 1.93956 0.00002 -0.01985 -0.05670 -0.08036 1.85920 A23 1.96751 -0.00002 0.00158 -0.00115 0.01909 1.98660 A24 1.94975 0.00013 0.01105 0.04273 0.03692 1.98667 A25 1.78891 -0.00015 -0.00116 0.00813 0.02605 1.81497 A26 1.90786 0.00005 0.00538 0.00533 -0.00433 1.90353 A27 1.90317 -0.00005 0.00197 -0.00125 -0.00026 1.90291 A28 2.04022 0.00009 -0.01059 0.00623 -0.17299 1.86724 A29 1.90454 -0.00028 -0.00569 -0.02306 -0.01718 1.88736 A30 1.92422 0.00014 0.01281 0.03055 0.11766 2.04188 A31 1.87898 0.00025 0.01010 0.00775 0.03650 1.91548 A32 1.86162 -0.00023 0.00212 0.02026 0.10761 1.96922 A33 1.84388 0.00004 -0.00861 -0.04753 -0.06580 1.77808 A34 3.67288 0.00031 -0.00213 0.02395 -0.05944 3.61345 A35 4.36037 0.00016 0.00776 0.02724 0.03058 4.39095 D1 0.00353 -0.00003 -0.00257 0.00045 0.00311 0.00663 D2 3.13849 -0.00008 -0.00360 -0.00090 0.00048 3.13897 D3 -3.13625 -0.00001 -0.00271 0.00135 0.00066 -3.13559 D4 -0.00129 -0.00006 -0.00373 0.00000 -0.00197 -0.00325 D5 0.00606 0.00000 0.01700 0.01906 0.03652 0.04259 D6 -3.13809 0.00000 0.01643 0.01481 0.02814 -3.10995 D7 -3.13734 -0.00002 0.01714 0.01815 0.03897 -3.09837 D8 0.00169 -0.00002 0.01657 0.01391 0.03059 0.03228 D9 -0.01186 0.00002 -0.01854 -0.02433 -0.04964 -0.06150 D10 3.12069 -0.00021 -0.04736 -0.04084 -0.07516 3.04553 D11 3.13637 0.00007 -0.01750 -0.02295 -0.04696 3.08941 D12 -0.01426 -0.00016 -0.04632 -0.03945 -0.07247 -0.08674 D13 0.01065 0.00001 0.02526 0.02890 0.05729 0.06794 D14 -3.12844 -0.00005 0.05004 0.09707 0.15180 -2.97663 D15 -3.12129 0.00025 0.05501 0.04597 0.07809 -3.04320 D16 0.02280 0.00020 0.07980 0.11414 0.17261 0.19542 D17 2.93701 -0.00010 -0.14915 -0.85427 -0.95365 1.98336 D18 -1.20986 0.00006 -0.14793 -0.85825 -1.02779 -2.23766 D19 0.80782 0.00002 -0.15451 -0.91162 -1.05235 -0.24453 D20 -0.21409 -0.00034 -0.17880 -0.87132 -0.97654 -1.19063 D21 1.92222 -0.00018 -0.17758 -0.87530 -1.05068 0.87154 D22 -2.34328 -0.00022 -0.18415 -0.92867 -1.07524 2.86466 D23 -0.00124 -0.00003 -0.01108 -0.00984 -0.01686 -0.01811 D24 3.13999 0.00000 -0.00717 -0.01372 -0.01630 3.12369 D25 3.13793 0.00002 -0.03563 -0.07579 -0.12364 3.01429 D26 -0.00402 0.00005 -0.03172 -0.07968 -0.12308 -0.12710 D27 0.62812 0.00028 0.03514 0.36721 0.36018 0.98830 D28 2.62511 0.00009 0.02231 0.34060 0.35277 2.97788 D29 -1.50779 0.00011 0.03480 0.37062 0.39769 -1.11010 D30 -2.51100 0.00023 0.05984 0.43444 0.46076 -2.05024 D31 -0.51401 0.00004 0.04701 0.40783 0.45335 -0.06066 D32 1.63627 0.00006 0.05950 0.43785 0.49827 2.13454 D33 -0.00721 0.00003 -0.01018 -0.01434 -0.02932 -0.03653 D34 3.13694 0.00003 -0.00961 -0.01010 -0.02096 3.11598 D35 3.13474 -0.00001 -0.01409 -0.01046 -0.02988 3.10486 D36 -0.00429 -0.00001 -0.01352 -0.00622 -0.02153 -0.02582 D37 -1.08777 0.00023 -0.04234 -0.58542 -0.62334 -1.71111 D38 0.83505 0.00007 -0.05010 -0.61266 -0.65392 0.18113 D39 -1.10459 -0.00022 -0.03843 -0.02530 -0.02162 -1.12621 D40 3.07268 -0.00012 -0.03032 -0.00107 -0.01950 3.05318 D41 1.05539 -0.00001 -0.03424 -0.00587 -0.03039 1.02500 D42 -0.16780 0.00002 0.14705 1.01204 1.08925 0.92145 D43 -2.31731 0.00013 0.15400 1.03192 1.19503 -1.12228 D44 1.99367 0.00008 0.15820 1.07324 1.19757 -3.09194 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 2.743639 0.001800 NO RMS Displacement 0.562214 0.001200 NO Predicted change in Energy=-6.944517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979137 -1.236068 -0.398070 2 6 0 -3.585245 -1.174984 -0.255572 3 6 0 -2.990909 0.052921 0.042851 4 6 0 -3.767743 1.224210 0.125549 5 6 0 -5.153418 1.159969 -0.009883 6 6 0 -5.761137 -0.081869 -0.251199 7 1 0 -5.455177 -2.188997 -0.625228 8 1 0 -2.984077 -2.073657 -0.368131 9 1 0 -5.760061 2.060516 0.069831 10 1 0 -6.844801 -0.145207 -0.334493 11 8 0 -2.078194 2.514571 -0.917870 12 16 0 -0.900203 1.263336 -1.003715 13 8 0 0.390231 1.734705 -0.514895 14 6 0 -2.952082 2.491613 0.231234 15 1 0 -3.550979 3.419261 0.131089 16 1 0 -2.343377 2.554139 1.147638 17 6 0 -1.563903 0.275954 0.337564 18 1 0 -1.491227 0.847131 1.300902 19 1 0 -0.950988 -0.617924 0.556220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402488 0.000000 3 C 2.410177 1.396439 0.000000 4 C 2.791884 2.436122 1.407916 0.000000 5 C 2.433527 2.823391 2.429975 1.393759 0.000000 6 C 1.401880 2.435042 2.789049 2.412758 1.403467 7 H 1.089169 2.159054 3.397814 3.880861 3.418374 8 H 2.163958 1.087053 2.165938 3.425460 3.910335 9 H 3.419976 3.912055 3.420433 2.161444 1.088740 10 H 2.162110 3.419266 3.877386 3.399298 2.160934 11 O 4.770006 4.040131 2.795668 2.368192 3.480860 12 S 4.821984 3.703319 2.632766 3.082134 4.369007 13 O 6.137528 4.933350 3.817275 4.237868 5.596195 14 C 4.289589 3.752574 2.446265 1.510888 2.584046 15 H 4.898136 4.610615 3.413753 2.205735 2.773461 16 H 4.868481 4.173439 2.809972 2.200499 3.343635 17 C 3.806730 2.557901 1.474092 2.408537 3.713061 18 H 4.403605 3.300980 2.112465 2.589627 3.902264 19 H 4.185541 2.812229 2.207908 3.393088 4.598021 6 7 8 9 10 6 C 0.000000 7 H 2.161827 0.000000 8 H 3.419496 2.487114 0.000000 9 H 2.166305 4.316761 4.998928 0.000000 10 H 1.088704 2.488505 4.315697 2.491055 0.000000 11 O 4.555219 5.797690 4.708999 3.838992 5.489562 12 S 5.099464 5.727971 3.985226 5.040457 6.145738 13 O 6.419408 7.041051 5.090296 6.186610 7.477453 14 C 3.840097 5.376534 4.604557 2.845459 4.735624 15 H 4.157987 5.970808 5.544614 2.594221 4.875599 16 H 4.537220 5.943374 4.911675 3.616498 5.453990 17 C 4.253405 4.705844 2.834709 4.567722 5.340124 18 H 4.637261 5.351724 3.680390 4.605516 5.685069 19 H 4.906813 4.914449 2.665903 5.526101 5.979454 11 12 13 14 15 11 O 0.000000 12 S 1.720645 0.000000 13 O 2.619867 1.458202 0.000000 14 C 1.443831 2.691462 3.507231 0.000000 15 H 2.021849 3.600334 4.334531 1.108710 0.000000 16 H 2.082837 2.894346 3.302741 1.101920 1.800031 17 C 2.617635 1.792888 2.583269 2.616771 3.724444 18 H 2.836871 2.415325 2.761303 2.445937 3.496698 19 H 3.640887 2.444405 2.912219 3.712036 4.820742 16 17 18 19 16 H 0.000000 17 C 2.540457 0.000000 18 H 1.914034 1.122294 0.000000 19 H 3.514328 1.105664 1.729969 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 -2.853858 -1.045022 -0.284032 2 6 0 -1.567554 -1.524940 0.002451 3 6 0 -0.565437 -0.611251 0.335583 4 6 0 -0.820633 0.773138 0.311710 5 6 0 -2.101291 1.247373 0.033180 6 6 0 -3.126177 0.329581 -0.244281 7 1 0 -3.645487 -1.748048 -0.539703 8 1 0 -1.362730 -2.592101 -0.027522 9 1 0 -2.307491 2.316403 0.029883 10 1 0 -4.134876 0.689796 -0.439339 11 8 0 1.325854 1.234848 -0.575841 12 16 0 1.916622 -0.379915 -0.511369 13 8 0 3.239834 -0.421556 0.099964 14 6 0 0.416452 1.624931 0.475573 15 1 0 0.243871 2.704918 0.293688 16 1 0 0.917137 1.500091 1.449204 17 6 0 0.801700 -0.946126 0.773467 18 1 0 1.008899 -0.391471 1.726867 19 1 0 0.990003 -1.993384 1.073941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3942992 0.7140603 0.5948508 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 343.0417210331 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= 0.999587 0.017757 -0.012373 -0.018890 Ang= 3.29 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) = -0.680265018138E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 0.9980 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 0.000123198 0.003214116 0.000168088 2 6 -0.002816677 -0.000213445 0.001371423 3 6 -0.003649271 -0.008164011 0.003092382 4 6 -0.003152859 0.007538950 -0.001659328 5 6 -0.000533463 -0.001296965 0.000279234 6 6 0.003148055 -0.000745255 -0.000016210 7 1 -0.000110810 0.000179973 0.000277633 8 1 0.000208625 0.000171965 0.000606418 9 1 0.000101742 -0.000168818 -0.000313248 10 1 0.000329277 -0.000009198 -0.000378331 11 8 0.002668080 -0.001012774 0.005420818 12 16 0.001837343 0.011075956 -0.013759717 13 8 0.003099059 0.003440668 0.000748286 14 6 -0.008881233 0.007141469 -0.009978618 15 1 0.000929483 -0.001347809 -0.001237883 16 1 -0.001303433 0.001201974 0.003592720 17 6 0.005798853 -0.016876989 0.014900369 18 1 0.004754420 -0.002873273 0.001571991 19 1 -0.002550390 -0.001256534 -0.004686027 ------------------------------------------------------------------- Cartesian Forces: Max 0.016876989 RMS 0.004993397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019193947 RMS 0.003793958 Search for a local minimum. Step number 26 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 26 24 DE= 1.01D-02 DEPred=-6.94D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.67D+00 DXMaxT set to 5.91D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73777. Iteration 1 RMS(Cart)= 0.15187982 RMS(Int)= 0.11981357 Iteration 2 RMS(Cart)= 0.12006143 RMS(Int)= 0.05168693 Iteration 3 RMS(Cart)= 0.07139226 RMS(Int)= 0.00626219 Iteration 4 RMS(Cart)= 0.00458012 RMS(Int)= 0.00454457 Iteration 5 RMS(Cart)= 0.00001195 RMS(Int)= 0.00454456 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00454456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65032 -0.00185 -0.01094 0.00000 -0.01162 2.63869 R2 2.64917 -0.00325 -0.00254 0.00000 -0.00426 2.64491 R3 2.05823 -0.00017 -0.00016 0.00000 -0.00016 2.05808 R4 2.63889 -0.00070 0.01634 0.00000 0.01737 2.65626 R5 2.05423 -0.00009 0.00202 0.00000 0.00202 2.05625 R6 2.66058 0.01298 -0.00255 0.00000 -0.00091 2.65966 R7 2.78563 0.00979 0.01772 0.00000 0.02027 2.80590 R8 2.63382 -0.00125 0.01369 0.00000 0.01436 2.64819 R9 2.85516 0.00050 -0.01222 0.00000 -0.01523 2.83993 R10 2.65217 -0.00241 -0.01173 0.00000 -0.01277 2.63940 R11 2.05742 -0.00022 0.00137 0.00000 0.00137 2.05879 R12 2.05735 -0.00030 -0.00048 0.00000 -0.00048 2.05687 R13 3.25155 0.00314 -0.03791 0.00000 -0.03849 3.21306 R14 2.72845 -0.00060 -0.01475 0.00000 -0.01815 2.71029 R15 2.75560 0.00411 0.00625 0.00000 0.00625 2.76185 R16 3.38807 0.01919 0.04287 0.00000 0.04658 3.43465 R17 2.09516 -0.00152 0.00014 0.00000 0.00014 2.09530 R18 2.08233 0.00234 0.00567 0.00000 0.00567 2.08799 R19 2.12083 0.00019 -0.01065 0.00000 -0.01065 2.11018 R20 2.08940 -0.00132 0.00347 0.00000 0.00347 2.09288 A1 2.10354 0.00163 -0.00560 0.00000 -0.00592 2.09762 A2 2.08712 -0.00063 0.00418 0.00000 0.00434 2.09145 A3 2.09253 -0.00100 0.00142 0.00000 0.00158 2.09411 A4 2.07488 0.00070 0.02150 0.00000 0.02400 2.09888 A5 2.09799 0.00004 -0.00872 0.00000 -0.00997 2.08802 A6 2.11027 -0.00075 -0.01278 0.00000 -0.01402 2.09626 A7 2.10510 -0.00290 -0.01904 0.00000 -0.02178 2.08333 A8 2.19911 -0.00239 -0.09555 0.00000 -0.10553 2.09358 A9 1.97852 0.00538 0.11373 0.00000 0.12644 2.10496 A10 2.09961 -0.00149 -0.00533 0.00000 -0.00583 2.09378 A11 1.98679 0.00398 0.08680 0.00000 0.09508 2.08187 A12 2.19221 -0.00265 -0.07877 0.00000 -0.08625 2.10596 A13 2.08058 0.00039 0.01660 0.00000 0.01837 2.09896 A14 2.10450 -0.00014 -0.01014 0.00000 -0.01103 2.09347 A15 2.09810 -0.00025 -0.00648 0.00000 -0.00736 2.09074 A16 2.10015 0.00162 -0.00745 0.00000 -0.00810 2.09205 A17 2.09362 -0.00091 0.00245 0.00000 0.00278 2.09640 A18 2.08937 -0.00072 0.00503 0.00000 0.00536 2.09473 A19 2.02920 0.00900 0.01307 0.00000 0.02630 2.05550 A20 1.93271 -0.00417 -0.02414 0.00000 -0.03392 1.89879 A21 1.68074 0.00283 0.06523 0.00000 0.08479 1.76552 A22 1.85920 -0.00208 0.03357 0.00000 0.03704 1.89623 A23 1.98660 0.00255 -0.01203 0.00000 -0.01502 1.97158 A24 1.98667 -0.00234 -0.01291 0.00000 -0.01146 1.97521 A25 1.81497 0.00135 -0.02072 0.00000 -0.02304 1.79193 A26 1.90353 0.00128 0.01017 0.00000 0.01011 1.91364 A27 1.90291 -0.00045 0.00275 0.00000 0.00303 1.90593 A28 1.86724 -0.00660 0.11389 0.00000 0.13602 2.00325 A29 1.88736 0.00325 0.00530 0.00000 0.00090 1.88826 A30 2.04188 0.00110 -0.07020 0.00000 -0.07728 1.96460 A31 1.91548 -0.00268 -0.01383 0.00000 -0.01743 1.89804 A32 1.96922 0.00599 -0.07665 0.00000 -0.08660 1.88262 A33 1.77808 -0.00094 0.03738 0.00000 0.03895 1.81703 A34 3.61345 -0.00134 0.04109 0.00000 0.05086 3.66431 A35 4.39095 -0.00055 -0.01251 0.00000 -0.01272 4.37824 D1 0.00663 0.00079 -0.00563 0.00000 -0.00608 0.00055 D2 3.13897 0.00075 -0.00502 0.00000 -0.00542 3.13355 D3 -3.13559 0.00037 -0.00400 0.00000 -0.00418 -3.13977 D4 -0.00325 0.00033 -0.00339 0.00000 -0.00352 -0.00678 D5 0.04259 -0.00002 -0.00491 0.00000 -0.00496 0.03763 D6 -3.10995 -0.00056 0.00054 0.00000 0.00082 -3.10913 D7 -3.09837 0.00040 -0.00654 0.00000 -0.00686 -3.10523 D8 0.03228 -0.00014 -0.00109 0.00000 -0.00108 0.03119 D9 -0.06150 -0.00078 0.01259 0.00000 0.01325 -0.04825 D10 3.04553 0.00273 -0.00594 0.00000 -0.00704 3.03849 D11 3.08941 -0.00074 0.01196 0.00000 0.01257 3.10198 D12 -0.08674 0.00277 -0.00657 0.00000 -0.00773 -0.09447 D13 0.06794 0.00029 -0.00953 0.00000 -0.00989 0.05805 D14 -2.97663 0.00206 -0.04713 0.00000 -0.04701 -3.02364 D15 -3.04320 -0.00268 0.01369 0.00000 0.01487 -3.02833 D16 0.19542 -0.00091 -0.02391 0.00000 -0.02224 0.17318 D17 1.98336 0.00646 0.51025 0.00000 0.50778 2.49114 D18 -2.23766 0.00148 0.56652 0.00000 0.56833 -1.66933 D19 -0.24453 0.00323 0.57612 0.00000 0.57325 0.32871 D20 -1.19063 0.00962 0.48871 0.00000 0.48463 -0.70600 D21 0.87154 0.00463 0.54498 0.00000 0.54518 1.41672 D22 2.86466 0.00639 0.55458 0.00000 0.55010 -2.86842 D23 -0.01811 0.00022 -0.00192 0.00000 -0.00226 -0.02036 D24 3.12369 0.00060 0.00273 0.00000 0.00232 3.12602 D25 3.01429 -0.00138 0.04504 0.00000 0.04619 3.06048 D26 -0.12710 -0.00100 0.04969 0.00000 0.05077 -0.07633 D27 0.98830 -0.00407 -0.22019 0.00000 -0.21713 0.77118 D28 2.97788 -0.00238 -0.23134 0.00000 -0.23051 2.74737 D29 -1.11010 -0.00284 -0.24830 0.00000 -0.24853 -1.35864 D30 -2.05024 -0.00229 -0.26237 0.00000 -0.25984 -2.31008 D31 -0.06066 -0.00061 -0.27353 0.00000 -0.27323 -0.33389 D32 2.13454 -0.00106 -0.29049 0.00000 -0.29125 1.84330 D33 -0.03653 -0.00035 0.00843 0.00000 0.00887 -0.02766 D34 3.11598 0.00018 0.00301 0.00000 0.00311 3.11909 D35 3.10486 -0.00073 0.00379 0.00000 0.00429 3.10915 D36 -0.02582 -0.00019 -0.00164 0.00000 -0.00146 -0.02728 D37 -1.71111 -0.00221 0.40500 0.00000 0.40521 -1.30590 D38 0.18113 -0.00166 0.41750 0.00000 0.41792 0.59905 D39 -1.12621 0.00528 -0.03386 0.00000 -0.03905 -1.16526 D40 3.05318 0.00267 -0.02492 0.00000 -0.02722 3.02597 D41 1.02500 0.00194 -0.02195 0.00000 -0.02341 1.00159 D42 0.92145 -0.00641 -0.61301 0.00000 -0.61198 0.30946 D43 -1.12228 -0.00516 -0.68204 0.00000 -0.68564 -1.80792 D44 -3.09194 -0.00577 -0.67848 0.00000 -0.67643 2.51481 Item Value Threshold Converged? Maximum Force 0.019194 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 1.638923 0.001800 NO RMS Displacement 0.329103 0.001200 NO Predicted change in Energy=-8.829404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.007275 -1.228550 -0.243196 2 6 0 -3.612642 -1.171415 -0.204608 3 6 0 -2.958490 0.062353 -0.044297 4 6 0 -3.719998 1.244340 0.017989 5 6 0 -5.119496 1.177578 -0.009498 6 6 0 -5.763187 -0.056748 -0.123069 7 1 0 -5.506983 -2.188408 -0.365975 8 1 0 -3.033963 -2.088816 -0.291292 9 1 0 -5.708924 2.091664 0.053397 10 1 0 -6.850525 -0.105902 -0.122918 11 8 0 -1.973105 2.550972 -0.948876 12 16 0 -0.660363 1.501990 -0.689482 13 8 0 0.194909 2.066815 0.352386 14 6 0 -3.016238 2.572086 0.035212 15 1 0 -3.659171 3.406962 -0.309778 16 1 0 -2.590228 2.825569 1.022688 17 6 0 -1.484207 0.102982 0.127526 18 1 0 -1.261719 0.144237 1.221019 19 1 0 -0.990822 -0.828091 -0.213407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.429715 1.405631 0.000000 4 C 2.800086 2.428362 1.407432 0.000000 5 C 2.420053 2.797578 2.432054 1.401360 0.000000 6 C 1.399626 2.423629 2.808330 2.426386 1.396709 7 H 1.089087 2.156118 3.415292 3.889023 3.406917 8 H 2.153214 1.088121 2.166617 3.417049 3.885638 9 H 3.406479 3.886985 3.419435 2.162185 1.089465 10 H 2.161568 3.409675 3.896464 3.412215 2.157926 11 O 4.897852 4.134994 2.825327 2.386158 3.559273 12 S 5.152734 4.012249 2.787509 3.150915 4.522332 13 O 6.186830 5.029295 3.757545 4.014322 5.400426 14 C 4.299602 3.798291 2.511656 1.502826 2.523955 15 H 4.828021 4.579821 3.427512 2.188165 2.681953 16 H 4.886764 4.304354 2.984868 2.187712 3.190373 17 C 3.784498 2.502925 1.484818 2.512659 3.793265 18 H 4.249431 3.047981 2.118198 2.949685 4.179044 19 H 4.036477 2.644217 2.166380 3.434663 4.594587 6 7 8 9 10 6 C 0.000000 7 H 2.160699 0.000000 8 H 3.406797 2.476151 0.000000 9 H 2.156330 4.305307 4.975002 0.000000 10 H 1.088449 2.490184 4.304236 2.482667 0.000000 11 O 4.674065 5.940521 4.804734 3.895108 5.615195 12 S 5.365566 6.100281 4.322779 5.136882 6.420625 13 O 6.343066 7.150842 5.301811 5.911451 7.388150 14 C 3.805464 5.387678 4.672358 2.735269 4.679572 15 H 4.056973 5.892854 5.531256 2.462396 4.749723 16 H 4.437136 5.964546 5.106331 3.347298 5.296798 17 C 4.289287 4.655829 2.716824 4.669966 5.376219 18 H 4.702146 5.097259 3.227144 4.993340 5.753563 19 H 4.835142 4.719052 2.402065 5.554875 5.904732 11 12 13 14 15 11 O 0.000000 12 S 1.700276 0.000000 13 O 2.574485 1.461508 0.000000 14 C 1.434226 2.687086 3.266092 0.000000 15 H 1.995992 3.572945 4.133810 1.108782 0.000000 16 H 2.084061 2.899614 2.963444 1.104918 1.804473 17 C 2.718513 1.817538 2.593575 2.907252 3.979696 18 H 3.317663 2.419739 2.563708 3.221634 4.328567 19 H 3.594977 2.401068 3.179081 3.965517 5.006500 16 17 18 19 16 H 0.000000 17 C 3.071982 0.000000 18 H 2.998969 1.116660 0.000000 19 H 4.175555 1.107502 1.753963 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 -2.999713 -0.920918 -0.155577 2 6 0 -1.722012 -1.480241 -0.089281 3 6 0 -0.600055 -0.660361 0.122396 4 6 0 -0.770546 0.734072 0.208162 5 6 0 -2.057164 1.286640 0.152563 6 6 0 -3.171391 0.460723 -0.012230 7 1 0 -3.864357 -1.562846 -0.318148 8 1 0 -1.599630 -2.556337 -0.194393 9 1 0 -2.189929 2.364945 0.233596 10 1 0 -4.170500 0.892040 -0.033848 11 8 0 1.400266 1.164742 -0.683944 12 16 0 2.114596 -0.357782 -0.433767 13 8 0 3.098282 -0.245393 0.641284 14 6 0 0.441434 1.619691 0.280766 15 1 0 0.238473 2.658558 -0.049327 16 1 0 0.904886 1.641003 1.283563 17 6 0 0.737969 -1.272093 0.322790 18 1 0 0.922517 -1.354763 1.420988 19 1 0 0.785483 -2.317957 -0.038418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260840 0.6898419 0.5704217 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4302642521 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000023 -0.002976 -0.003669 Ang= -0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.020078 0.005846 0.010938 Ang= -2.70 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) = -0.782743786026E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9977 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 0.000462726 0.000356870 -0.000088355 2 6 -0.000726121 0.000158132 0.000284308 3 6 -0.000055407 -0.001361007 -0.000193231 4 6 -0.001056557 0.000667979 -0.000818355 5 6 0.000133138 -0.000333502 -0.000312327 6 6 0.000458052 0.000220629 0.000206547 7 1 -0.000082853 0.000016804 0.000261609 8 1 0.000142623 0.000071277 0.000283762 9 1 0.000072867 -0.000015480 0.000003913 10 1 0.000078354 -0.000020991 -0.000434561 11 8 0.004645963 -0.003262763 0.002556655 12 16 -0.004986388 0.007387811 -0.008311219 13 8 0.002318337 0.001446687 0.002905347 14 6 0.000557062 -0.000065478 -0.002053121 15 1 -0.000168855 0.000254845 0.000392312 16 1 -0.000206158 0.000002546 0.001028515 17 6 -0.001796280 -0.005671966 0.004898129 18 1 0.000773814 -0.000113428 0.000154676 19 1 -0.000564318 0.000261037 -0.000764605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008311219 RMS 0.002200826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006761648 RMS 0.001108183 Search for a local minimum. Step number 27 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00558 0.00827 0.01814 0.01910 Eigenvalues --- 0.01957 0.02053 0.02117 0.02181 0.02231 Eigenvalues --- 0.02350 0.04524 0.06754 0.07781 0.08416 Eigenvalues --- 0.10488 0.10554 0.11211 0.12317 0.13395 Eigenvalues --- 0.13675 0.16000 0.16001 0.16010 0.16050 Eigenvalues --- 0.18328 0.21995 0.22558 0.23011 0.23750 Eigenvalues --- 0.24696 0.33628 0.33652 0.33677 0.33710 Eigenvalues --- 0.33998 0.36294 0.37204 0.37434 0.38510 Eigenvalues --- 0.39523 0.40180 0.41008 0.42549 0.44062 Eigenvalues --- 0.45882 0.47212 0.50405 0.64502 0.71949 Eigenvalues --- 0.90501 RFO step: Lambda=-4.17265060D-04 EMin= 8.01746370D-04 Quartic linear search produced a step of -0.24843. Iteration 1 RMS(Cart)= 0.02745038 RMS(Int)= 0.00047351 Iteration 2 RMS(Cart)= 0.00044942 RMS(Int)= 0.00028383 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.00056 -0.00080 0.00026 -0.00056 2.63813 R2 2.64491 -0.00028 0.00020 -0.00184 -0.00172 2.64319 R3 2.05808 -0.00001 -0.00001 -0.00001 -0.00002 2.05805 R4 2.65626 -0.00040 0.00119 -0.00116 0.00009 2.65634 R5 2.05625 -0.00001 0.00018 -0.00022 -0.00004 2.05621 R6 2.65966 0.00101 -0.00063 0.00483 0.00422 2.66388 R7 2.80590 0.00053 0.00093 0.00303 0.00413 2.81003 R8 2.64819 -0.00056 0.00104 -0.00125 -0.00018 2.64801 R9 2.83993 0.00032 -0.00033 -0.00202 -0.00261 2.83732 R10 2.63940 -0.00052 -0.00078 -0.00017 -0.00101 2.63839 R11 2.05879 -0.00005 0.00012 -0.00026 -0.00014 2.05865 R12 2.05687 -0.00008 -0.00004 -0.00001 -0.00005 2.05682 R13 3.21306 -0.00599 -0.00320 -0.00644 -0.00963 3.20342 R14 2.71029 -0.00058 -0.00046 -0.00395 -0.00469 2.70560 R15 2.76185 0.00399 0.00055 0.00136 0.00191 2.76376 R16 3.43465 0.00676 0.00286 0.00371 0.00691 3.44156 R17 2.09530 0.00017 0.00001 0.00038 0.00040 2.09569 R18 2.08799 0.00084 0.00050 0.00157 0.00207 2.09006 R19 2.11018 0.00030 -0.00094 0.00107 0.00013 2.11032 R20 2.09288 -0.00024 0.00031 -0.00135 -0.00104 2.09184 A1 2.09762 0.00014 -0.00042 0.00061 0.00017 2.09779 A2 2.09145 0.00002 0.00033 -0.00006 0.00029 2.09174 A3 2.09411 -0.00016 0.00009 -0.00055 -0.00045 2.09365 A4 2.09888 -0.00004 0.00128 0.00030 0.00170 2.10058 A5 2.08802 0.00021 -0.00046 0.00057 0.00004 2.08806 A6 2.09626 -0.00017 -0.00082 -0.00085 -0.00173 2.09452 A7 2.08333 -0.00014 -0.00100 -0.00079 -0.00200 2.08132 A8 2.09358 0.00025 -0.00596 0.00085 -0.00567 2.08791 A9 2.10496 -0.00009 0.00688 0.00091 0.00842 2.11338 A10 2.09378 -0.00010 -0.00034 0.00006 -0.00029 2.09349 A11 2.08187 0.00022 0.00561 0.00181 0.00770 2.08956 A12 2.10596 -0.00011 -0.00510 -0.00140 -0.00682 2.09914 A13 2.09896 -0.00005 0.00103 -0.00011 0.00097 2.09993 A14 2.09347 -0.00003 -0.00068 0.00037 -0.00034 2.09314 A15 2.09074 0.00008 -0.00035 -0.00025 -0.00063 2.09011 A16 2.09205 0.00021 -0.00050 0.00080 0.00025 2.09229 A17 2.09640 -0.00017 0.00013 -0.00052 -0.00036 2.09604 A18 2.09473 -0.00003 0.00036 -0.00028 0.00011 2.09484 A19 2.05550 0.00175 -0.00213 0.02087 0.01952 2.07502 A20 1.89879 -0.00015 0.00030 -0.00103 -0.00140 1.89739 A21 1.76552 0.00047 0.00090 0.00510 0.00734 1.77286 A22 1.89623 0.00014 0.00210 0.00691 0.00899 1.90522 A23 1.97158 0.00009 -0.00032 -0.00038 -0.00082 1.97075 A24 1.97521 -0.00059 -0.00150 -0.00340 -0.00478 1.97043 A25 1.79193 -0.00003 -0.00125 0.00096 -0.00034 1.79159 A26 1.91364 0.00060 0.00091 -0.00218 -0.00121 1.91243 A27 1.90593 -0.00012 0.00017 -0.00146 -0.00130 1.90463 A28 2.00325 -0.00199 0.00456 -0.00172 0.00428 2.00754 A29 1.88826 0.00171 0.00156 0.00639 0.00759 1.89585 A30 1.96460 -0.00046 -0.00444 -0.00369 -0.00850 1.95610 A31 1.89804 -0.00003 -0.00033 -0.00424 -0.00483 1.89321 A32 1.88262 0.00096 -0.00430 0.00365 -0.00128 1.88134 A33 1.81703 0.00000 0.00291 -0.00042 0.00259 1.81962 A34 3.66431 0.00032 0.00120 0.00407 0.00594 3.67025 A35 4.37824 0.00070 -0.00105 -0.00020 -0.00121 4.37702 D1 0.00055 0.00007 -0.00038 0.00185 0.00142 0.00197 D2 3.13355 0.00007 -0.00034 0.00307 0.00268 3.13622 D3 -3.13977 0.00004 -0.00031 0.00153 0.00120 -3.13858 D4 -0.00678 0.00004 -0.00027 0.00274 0.00245 -0.00432 D5 0.03763 -0.00020 -0.00042 -0.00985 -0.01028 0.02735 D6 -3.10913 -0.00023 -0.00002 -0.01038 -0.01038 -3.11951 D7 -3.10523 -0.00017 -0.00050 -0.00953 -0.01006 -3.11529 D8 0.03119 -0.00021 -0.00010 -0.01005 -0.01016 0.02103 D9 -0.04825 0.00015 0.00095 0.01047 0.01148 -0.03677 D10 3.03849 0.00044 -0.00025 0.03067 0.03028 3.06877 D11 3.10198 0.00015 0.00090 0.00924 0.01021 3.11219 D12 -0.09447 0.00044 -0.00029 0.02944 0.02901 -0.06545 D13 0.05805 -0.00022 -0.00075 -0.01474 -0.01552 0.04253 D14 -3.02364 -0.00027 -0.00419 -0.02352 -0.02776 -3.05140 D15 -3.02833 -0.00052 0.00092 -0.03507 -0.03415 -3.06248 D16 0.17318 -0.00058 -0.00253 -0.04385 -0.04639 0.12678 D17 2.49114 0.00016 0.04567 -0.01258 0.03288 2.52402 D18 -1.66933 0.00007 0.04958 -0.01444 0.03523 -1.63410 D19 0.32871 0.00085 0.05159 -0.01311 0.03826 0.36697 D20 -0.70600 0.00045 0.04416 0.00782 0.05170 -0.65430 D21 1.41672 0.00036 0.04807 0.00596 0.05404 1.47076 D22 -2.86842 0.00115 0.05008 0.00729 0.05707 -2.81135 D23 -0.02036 0.00007 -0.00009 0.00677 0.00669 -0.01368 D24 3.12602 0.00010 0.00034 0.00485 0.00519 3.13121 D25 3.06048 0.00014 0.00369 0.01579 0.01951 3.07999 D26 -0.07633 0.00016 0.00412 0.01387 0.01801 -0.05831 D27 0.77118 0.00033 -0.02020 0.01984 -0.00024 0.77094 D28 2.74737 0.00043 -0.02063 0.02499 0.00437 2.75173 D29 -1.35864 -0.00014 -0.02187 0.01994 -0.00192 -1.36055 D30 -2.31008 0.00028 -0.02380 0.01095 -0.01275 -2.32283 D31 -0.33389 0.00038 -0.02423 0.01610 -0.00815 -0.34204 D32 1.84330 -0.00020 -0.02546 0.01104 -0.01444 1.82886 D33 -0.02766 0.00014 0.00064 0.00557 0.00623 -0.02143 D34 3.11909 0.00017 0.00024 0.00609 0.00633 3.12543 D35 3.10915 0.00012 0.00021 0.00749 0.00772 3.11688 D36 -0.02728 0.00015 -0.00019 0.00801 0.00783 -0.01945 D37 -1.30590 -0.00044 0.03571 -0.06561 -0.02995 -1.33585 D38 0.59905 -0.00114 0.03676 -0.06541 -0.02873 0.57031 D39 -1.16526 0.00013 -0.00170 0.04101 0.03905 -1.12621 D40 3.02597 -0.00002 -0.00163 0.03781 0.03608 3.06204 D41 1.00159 -0.00012 -0.00158 0.03992 0.03824 1.03984 D42 0.30946 0.00107 -0.05438 0.04417 -0.01027 0.29919 D43 -1.80792 0.00023 -0.05933 0.04023 -0.01939 -1.82731 D44 2.51481 -0.00024 -0.06042 0.04096 -0.01942 2.49539 Item Value Threshold Converged? Maximum Force 0.006762 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.121977 0.001800 NO RMS Displacement 0.027503 0.001200 NO Predicted change in Energy=-2.367136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.007916 -1.228847 -0.224757 2 6 0 -3.613822 -1.172558 -0.177233 3 6 0 -2.957145 0.062273 -0.036191 4 6 0 -3.720102 1.246657 0.011676 5 6 0 -5.119154 1.179679 -0.029656 6 6 0 -5.762839 -0.054807 -0.134603 7 1 0 -5.508252 -2.190295 -0.331379 8 1 0 -3.035633 -2.091970 -0.243123 9 1 0 -5.708703 2.094565 0.017137 10 1 0 -6.850093 -0.102453 -0.151131 11 8 0 -1.961988 2.577251 -0.912418 12 16 0 -0.659163 1.516290 -0.687389 13 8 0 0.208211 2.053921 0.360266 14 6 0 -3.026732 2.578005 0.044769 15 1 0 -3.670443 3.409027 -0.308646 16 1 0 -2.626124 2.829827 1.044453 17 6 0 -1.477361 0.095909 0.106229 18 1 0 -1.223826 0.103817 1.193771 19 1 0 -1.001344 -0.826670 -0.277955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396039 0.000000 3 C 2.430680 1.405676 0.000000 4 C 2.800444 2.428907 1.409667 0.000000 5 C 2.418974 2.796574 2.433705 1.401265 0.000000 6 C 1.398715 2.422696 2.809859 2.426516 1.396174 7 H 1.089076 2.156017 3.416041 3.889448 3.405754 8 H 2.152956 1.088100 2.165582 3.417580 3.884626 9 H 3.405096 3.885923 3.421129 2.161830 1.089391 10 H 2.160509 3.408703 3.898126 3.412250 2.157491 11 O 4.923102 4.162946 2.843101 2.390689 3.563730 12 S 5.163474 4.027428 2.796238 3.151308 4.520779 13 O 6.190864 5.030608 3.760761 4.025523 5.412685 14 C 4.299983 3.802721 2.517996 1.501447 2.517754 15 H 4.827602 4.583819 3.432752 2.186530 2.673311 16 H 4.874080 4.299669 2.989435 2.183996 3.176774 17 C 3.785413 2.500766 1.487003 2.522508 3.802063 18 H 4.255297 3.036588 2.125777 2.989118 4.222302 19 H 4.027058 2.637200 2.161904 3.431357 4.587314 6 7 8 9 10 6 C 0.000000 7 H 2.159593 0.000000 8 H 3.405798 2.476146 0.000000 9 H 2.155402 4.303680 4.973943 0.000000 10 H 1.088423 2.488395 4.303109 2.481526 0.000000 11 O 4.688197 5.970182 4.837592 3.890364 5.626183 12 S 5.368559 6.113851 4.343331 5.131142 6.421489 13 O 6.351777 7.153299 5.298586 5.926994 7.398049 14 C 3.801336 5.388517 4.678849 2.725334 4.673470 15 H 4.050501 5.893255 5.537892 2.447131 4.739776 16 H 4.421568 5.949890 5.103884 3.331408 5.279166 17 C 4.294885 4.654709 2.708704 4.680472 5.382549 18 H 4.732058 5.093656 3.188854 5.045955 5.788453 19 H 4.825780 4.708985 2.395940 5.547965 5.894780 11 12 13 14 15 11 O 0.000000 12 S 1.695179 0.000000 13 O 2.569702 1.462520 0.000000 14 C 1.431743 2.696049 3.292273 0.000000 15 H 1.993793 3.576829 4.162657 1.108992 0.000000 16 H 2.081878 2.931483 3.017217 1.106014 1.804702 17 C 2.725722 1.821197 2.596054 2.926624 3.994807 18 H 3.331485 2.419233 2.558978 3.269906 4.378083 19 H 3.593335 2.402953 3.188754 3.974690 5.006611 16 17 18 19 16 H 0.000000 17 C 3.110342 0.000000 18 H 3.069180 1.116731 0.000000 19 H 4.214100 1.106951 1.755358 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 -3.004719 -0.921833 -0.143083 2 6 0 -1.728325 -1.482707 -0.071225 3 6 0 -0.602556 -0.663867 0.123894 4 6 0 -0.772222 0.733408 0.201336 5 6 0 -2.057931 1.286692 0.135209 6 6 0 -3.172948 0.461580 -0.023622 7 1 0 -3.871495 -1.564263 -0.291636 8 1 0 -1.608412 -2.560507 -0.160277 9 1 0 -2.189462 2.365870 0.204836 10 1 0 -4.170659 0.895131 -0.059277 11 8 0 1.417377 1.182510 -0.646812 12 16 0 2.118137 -0.346929 -0.438534 13 8 0 3.101500 -0.269376 0.641257 14 6 0 0.431940 1.625602 0.292588 15 1 0 0.227035 2.663024 -0.041525 16 1 0 0.872230 1.651807 1.306849 17 6 0 0.738132 -1.284960 0.291152 18 1 0 0.936985 -1.415765 1.382223 19 1 0 0.774330 -2.313000 -0.117707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4190614 0.6886248 0.5678633 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1855176972 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= 0.999995 -0.003100 0.000331 0.000151 Ang= -0.36 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) = -0.785817079033E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9977 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 0.000477723 -0.000234700 -0.000017758 2 6 -0.000256984 0.000337489 0.000230690 3 6 0.000191025 0.000987825 -0.000987550 4 6 0.000179080 -0.001721587 -0.000374758 5 6 0.000264137 -0.000201199 -0.000068037 6 6 -0.000200948 0.000247159 0.000160768 7 1 -0.000047894 -0.000072511 0.000159410 8 1 0.000098486 -0.000070091 0.000206865 9 1 0.000002831 0.000083220 -0.000029963 10 1 -0.000016957 -0.000001201 -0.000280166 11 8 0.003851823 -0.002734462 0.000334542 12 16 -0.004621569 0.006677731 -0.005654068 13 8 0.001868177 0.000710484 0.002131933 14 6 0.001354513 -0.000092033 -0.000592608 15 1 -0.000051704 0.000385674 0.000239301 16 1 -0.000122165 -0.000100986 0.000696610 17 6 -0.003059057 -0.004269691 0.004694157 18 1 0.000168467 -0.000117776 -0.000170414 19 1 -0.000078982 0.000186655 -0.000678954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677731 RMS 0.001816373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507323 RMS 0.000889183 Search for a local minimum. Step number 28 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -3.07D-04 DEPred=-2.37D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.9338D-01 5.1002D-01 Trust test= 1.30D+00 RLast= 1.70D-01 DXMaxT set to 5.91D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00581 0.00802 0.01826 0.01913 Eigenvalues --- 0.01957 0.02051 0.02117 0.02186 0.02233 Eigenvalues --- 0.02363 0.04361 0.06308 0.07644 0.08283 Eigenvalues --- 0.10378 0.10556 0.10707 0.12204 0.12991 Eigenvalues --- 0.13710 0.15998 0.16001 0.16003 0.16043 Eigenvalues --- 0.18360 0.21400 0.21997 0.22643 0.23610 Eigenvalues --- 0.24693 0.30067 0.33638 0.33676 0.33683 Eigenvalues --- 0.33719 0.36339 0.37160 0.37432 0.37872 Eigenvalues --- 0.39555 0.40190 0.41227 0.42377 0.44086 Eigenvalues --- 0.45885 0.47237 0.50392 0.62026 0.72615 Eigenvalues --- 0.81915 RFO step: Lambda=-3.40622373D-04 EMin= 9.28103111D-04 Quartic linear search produced a step of 0.58051. Iteration 1 RMS(Cart)= 0.04172248 RMS(Int)= 0.00154844 Iteration 2 RMS(Cart)= 0.00171927 RMS(Int)= 0.00041955 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00041955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 -0.00033 -0.00033 -0.00104 -0.00130 2.63683 R2 2.64319 0.00021 -0.00100 0.00035 -0.00050 2.64269 R3 2.05805 0.00007 -0.00001 0.00055 0.00054 2.05859 R4 2.65634 -0.00027 0.00005 -0.00071 -0.00073 2.65561 R5 2.05621 0.00010 -0.00002 0.00054 0.00052 2.05673 R6 2.66388 -0.00141 0.00245 0.00149 0.00402 2.66790 R7 2.81003 -0.00127 0.00240 -0.00603 -0.00358 2.80645 R8 2.64801 -0.00014 -0.00010 0.00001 -0.00016 2.64784 R9 2.83732 0.00099 -0.00151 -0.00162 -0.00292 2.83440 R10 2.63839 0.00001 -0.00059 -0.00044 -0.00095 2.63743 R11 2.05865 0.00007 -0.00008 0.00028 0.00020 2.05885 R12 2.05682 0.00002 -0.00003 0.00028 0.00025 2.05707 R13 3.20342 -0.00551 -0.00559 -0.01486 -0.02066 3.18276 R14 2.70560 -0.00015 -0.00272 0.00353 0.00097 2.70657 R15 2.76376 0.00290 0.00111 0.00302 0.00413 2.76790 R16 3.44156 0.00515 0.00401 0.01926 0.02296 3.46452 R17 2.09569 0.00024 0.00023 -0.00177 -0.00154 2.09415 R18 2.09006 0.00056 0.00120 -0.00335 -0.00214 2.08792 R19 2.11032 -0.00013 0.00008 -0.00644 -0.00636 2.10396 R20 2.09184 0.00005 -0.00060 -0.00243 -0.00303 2.08881 A1 2.09779 -0.00022 0.00010 0.00054 0.00068 2.09847 A2 2.09174 0.00012 0.00017 0.00037 0.00052 2.09226 A3 2.09365 0.00010 -0.00026 -0.00092 -0.00120 2.09245 A4 2.10058 0.00003 0.00099 -0.00052 0.00027 2.10085 A5 2.08806 0.00005 0.00003 0.00153 0.00165 2.08971 A6 2.09452 -0.00008 -0.00101 -0.00101 -0.00192 2.09260 A7 2.08132 0.00035 -0.00116 0.00025 -0.00081 2.08051 A8 2.08791 -0.00007 -0.00329 0.00962 0.00702 2.09493 A9 2.11338 -0.00029 0.00489 -0.01010 -0.00612 2.10726 A10 2.09349 -0.00004 -0.00017 -0.00007 -0.00017 2.09332 A11 2.08956 0.00007 0.00447 -0.00405 -0.00033 2.08923 A12 2.09914 -0.00003 -0.00396 0.00399 0.00066 2.09981 A13 2.09993 0.00006 0.00056 -0.00069 -0.00030 2.09963 A14 2.09314 -0.00008 -0.00020 -0.00057 -0.00068 2.09245 A15 2.09011 0.00002 -0.00037 0.00125 0.00097 2.09109 A16 2.09229 -0.00019 0.00014 0.00034 0.00054 2.09283 A17 2.09604 0.00007 -0.00021 -0.00075 -0.00099 2.09505 A18 2.09484 0.00012 0.00006 0.00042 0.00046 2.09530 A19 2.07502 0.00002 0.01133 0.01499 0.02482 2.09984 A20 1.89739 0.00027 -0.00081 0.02321 0.02340 1.92079 A21 1.77286 0.00046 0.00426 -0.00086 0.00138 1.77424 A22 1.90522 0.00044 0.00522 -0.00311 0.00109 1.90631 A23 1.97075 0.00006 -0.00048 0.00645 0.00643 1.97719 A24 1.97043 -0.00045 -0.00278 -0.00699 -0.00977 1.96065 A25 1.79159 -0.00047 -0.00020 -0.00797 -0.00793 1.78366 A26 1.91243 0.00053 -0.00070 0.01001 0.00974 1.92217 A27 1.90463 -0.00008 -0.00075 0.00193 0.00112 1.90576 A28 2.00754 -0.00106 0.00249 -0.02115 -0.02011 1.98743 A29 1.89585 0.00080 0.00441 0.01739 0.02197 1.91783 A30 1.95610 -0.00013 -0.00493 0.00575 0.00115 1.95726 A31 1.89321 0.00024 -0.00281 0.00430 0.00178 1.89499 A32 1.88134 0.00017 -0.00074 -0.00610 -0.00627 1.87507 A33 1.81962 0.00010 0.00151 0.00204 0.00338 1.82300 A34 3.67025 0.00073 0.00345 0.02235 0.02479 3.69504 A35 4.37702 0.00050 -0.00070 0.00619 0.00565 4.38267 D1 0.00197 0.00000 0.00082 0.00049 0.00132 0.00329 D2 3.13622 -0.00010 0.00155 0.00026 0.00174 3.13797 D3 -3.13858 0.00004 0.00069 0.00037 0.00109 -3.13749 D4 -0.00432 -0.00007 0.00142 0.00013 0.00152 -0.00281 D5 0.02735 -0.00012 -0.00597 0.00242 -0.00351 0.02383 D6 -3.11951 -0.00013 -0.00603 0.00357 -0.00246 -3.12197 D7 -3.11529 -0.00016 -0.00584 0.00254 -0.00328 -3.11858 D8 0.02103 -0.00017 -0.00590 0.00370 -0.00223 0.01880 D9 -0.03677 0.00009 0.00666 -0.00302 0.00355 -0.03323 D10 3.06877 -0.00009 0.01758 -0.01082 0.00662 3.07539 D11 3.11219 0.00019 0.00593 -0.00280 0.00310 3.11529 D12 -0.06545 0.00001 0.01684 -0.01059 0.00618 -0.05928 D13 0.04253 -0.00008 -0.00901 0.00270 -0.00617 0.03635 D14 -3.05140 -0.00017 -0.01612 0.00557 -0.01036 -3.06176 D15 -3.06248 0.00010 -0.01982 0.01019 -0.00955 -3.07203 D16 0.12678 0.00000 -0.02693 0.01306 -0.01373 0.11305 D17 2.52402 0.00003 0.01909 -0.07364 -0.05398 2.47004 D18 -1.63410 0.00022 0.02045 -0.06938 -0.04908 -1.68318 D19 0.36697 0.00075 0.02221 -0.05325 -0.03081 0.33616 D20 -0.65430 -0.00014 0.03001 -0.08135 -0.05074 -0.70504 D21 1.47076 0.00005 0.03137 -0.07709 -0.04584 1.42492 D22 -2.81135 0.00058 0.03313 -0.06096 -0.02757 -2.83892 D23 -0.01368 -0.00002 0.00388 0.00017 0.00399 -0.00968 D24 3.13121 0.00005 0.00301 0.00332 0.00635 3.13755 D25 3.07999 0.00008 0.01132 -0.00293 0.00817 3.08816 D26 -0.05831 0.00014 0.01046 0.00022 0.01052 -0.04779 D27 0.77094 0.00072 -0.00014 0.01919 0.01903 0.78998 D28 2.75173 0.00045 0.00253 0.01117 0.01362 2.76536 D29 -1.36055 0.00003 -0.00111 0.01334 0.01243 -1.34813 D30 -2.32283 0.00063 -0.00740 0.02218 0.01486 -2.30797 D31 -0.34204 0.00036 -0.00473 0.01416 0.00945 -0.33259 D32 1.82886 -0.00006 -0.00838 0.01633 0.00825 1.83711 D33 -0.02143 0.00012 0.00362 -0.00272 0.00088 -0.02055 D34 3.12543 0.00013 0.00368 -0.00387 -0.00018 3.12525 D35 3.11688 0.00006 0.00448 -0.00587 -0.00148 3.11540 D36 -0.01945 0.00007 0.00454 -0.00702 -0.00253 -0.02198 D37 -1.33585 -0.00014 -0.01738 -0.07466 -0.09220 -1.42805 D38 0.57031 -0.00064 -0.01668 -0.08085 -0.09785 0.47247 D39 -1.12621 -0.00020 0.02267 0.02486 0.04815 -1.07806 D40 3.06204 -0.00022 0.02094 0.02308 0.04444 3.10648 D41 1.03984 -0.00012 0.02220 0.02067 0.04309 1.08293 D42 0.29919 0.00072 -0.00596 0.10467 0.09818 0.39737 D43 -1.82731 0.00022 -0.01126 0.09330 0.08216 -1.74515 D44 2.49539 -0.00009 -0.01127 0.09185 0.08047 2.57586 Item Value Threshold Converged? Maximum Force 0.005507 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.241132 0.001800 NO RMS Displacement 0.042201 0.001200 NO Predicted change in Energy=-2.355153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.006854 -1.229943 -0.236068 2 6 0 -3.614234 -1.173019 -0.169943 3 6 0 -2.959934 0.061595 -0.020093 4 6 0 -3.726138 1.246635 0.021969 5 6 0 -5.124203 1.178035 -0.041359 6 6 0 -5.764070 -0.056854 -0.157610 7 1 0 -5.505934 -2.191709 -0.348440 8 1 0 -3.033091 -2.091394 -0.228428 9 1 0 -5.714858 2.092809 -0.005030 10 1 0 -6.850971 -0.106617 -0.191134 11 8 0 -1.967809 2.594229 -0.876892 12 16 0 -0.688386 1.507301 -0.741462 13 8 0 0.288202 1.999972 0.232665 14 6 0 -3.035282 2.576785 0.077857 15 1 0 -3.671719 3.415800 -0.267186 16 1 0 -2.647123 2.806309 1.086526 17 6 0 -1.483527 0.106439 0.134033 18 1 0 -1.217110 0.165654 1.213430 19 1 0 -0.999385 -0.822409 -0.219015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395351 0.000000 3 C 2.429937 1.405288 0.000000 4 C 2.800046 2.429831 1.411793 0.000000 5 C 2.418686 2.797141 2.435355 1.401179 0.000000 6 C 1.398452 2.422348 2.810003 2.425799 1.395670 7 H 1.089359 2.155950 3.415744 3.889356 3.405172 8 H 2.153578 1.088375 2.164282 3.418399 3.885474 9 H 3.405191 3.886572 3.422815 2.161422 1.089497 10 H 2.159780 3.407951 3.898425 3.411933 2.157427 11 O 4.926535 4.171648 2.851781 2.390749 3.559009 12 S 5.137810 4.008907 2.787538 3.143041 4.502781 13 O 6.220103 5.045688 3.790987 4.089845 5.481313 14 C 4.298468 3.802318 2.518225 1.499901 2.516804 15 H 4.833889 4.590209 3.437788 2.189029 2.677368 16 H 4.858900 4.283581 2.975888 2.174887 3.171644 17 C 3.786387 2.503862 1.485107 2.518314 3.799158 18 H 4.290792 3.074405 2.137719 2.980490 4.226675 19 H 4.028174 2.638707 2.159812 3.431355 4.587752 6 7 8 9 10 6 C 0.000000 7 H 2.158856 0.000000 8 H 3.406261 2.477785 0.000000 9 H 2.155632 4.303333 4.974870 0.000000 10 H 1.088557 2.486258 4.303131 2.482511 0.000000 11 O 4.685851 5.975182 4.848752 3.879683 5.622287 12 S 5.343223 6.086535 4.325673 5.113763 6.394142 13 O 6.404126 7.174948 5.289883 6.008481 7.455542 14 C 3.799708 5.387429 4.678217 2.724194 4.672525 15 H 4.055769 5.900433 5.544234 2.448152 4.745614 16 H 4.411455 5.933979 5.085820 3.333403 5.271612 17 C 4.293572 4.657684 2.713484 4.676447 5.381504 18 H 4.754377 5.137179 3.235893 5.042648 5.812686 19 H 4.826186 4.711765 2.397160 5.547970 5.895270 11 12 13 14 15 11 O 0.000000 12 S 1.684244 0.000000 13 O 2.583378 1.464708 0.000000 14 C 1.432253 2.706105 3.376718 0.000000 15 H 1.987468 3.573175 4.235020 1.108175 0.000000 16 H 2.088410 2.977518 3.161549 1.104880 1.803833 17 C 2.728663 1.833345 2.595037 2.917826 3.987609 18 H 3.291045 2.429232 2.567603 3.226271 4.333679 19 H 3.611657 2.407741 3.134920 3.973353 5.010599 16 17 18 19 16 H 0.000000 17 C 3.090388 0.000000 18 H 3.005678 1.113365 0.000000 19 H 4.193694 1.105348 1.753731 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 -2.994591 -0.939499 -0.162037 2 6 0 -1.717078 -1.491112 -0.058660 3 6 0 -0.600788 -0.663701 0.151390 4 6 0 -0.782390 0.734872 0.215994 5 6 0 -2.069952 1.278250 0.114860 6 6 0 -3.174631 0.443650 -0.061268 7 1 0 -3.854775 -1.588733 -0.321040 8 1 0 -1.586753 -2.568962 -0.134910 9 1 0 -2.209559 2.357428 0.168606 10 1 0 -4.174684 0.868978 -0.124072 11 8 0 1.417943 1.209315 -0.589684 12 16 0 2.097747 -0.326214 -0.460478 13 8 0 3.153350 -0.324324 0.554938 14 6 0 0.411620 1.634608 0.336485 15 1 0 0.212639 2.673274 0.005375 16 1 0 0.821993 1.652680 1.362169 17 6 0 0.743697 -1.264248 0.344380 18 1 0 0.968212 -1.348636 1.431604 19 1 0 0.793301 -2.303447 -0.028983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191039 0.6876577 0.5660061 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 340.9612609153 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= 0.999994 -0.002973 -0.000755 -0.001856 Ang= -0.41 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) = -0.788051703771E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9977 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 -0.000123296 -0.000655328 -0.000096857 2 6 0.000773029 0.000293161 0.000158546 3 6 -0.000982619 0.002598026 0.000185011 4 6 -0.000046456 -0.003622924 -0.000686929 5 6 0.000634720 0.000304691 -0.000243409 6 6 -0.000706250 0.000017700 0.000207426 7 1 0.000047375 -0.000057153 0.000139691 8 1 -0.000040059 -0.000103027 0.000220718 9 1 -0.000060722 0.000003579 0.000100171 10 1 -0.000015133 0.000066820 -0.000275701 11 8 0.002230366 -0.000857991 0.000167978 12 16 -0.001738313 0.002848860 -0.000870841 13 8 -0.000138035 0.000558584 -0.000021559 14 6 0.001879522 -0.000472954 -0.000604778 15 1 -0.000794450 0.000578653 0.000363152 16 1 0.001087168 0.000414279 0.000554663 17 6 -0.002010454 -0.001490826 0.000759024 18 1 -0.000383796 0.000054782 0.000285326 19 1 0.000387402 -0.000478932 -0.000341634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622924 RMS 0.000993006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269937 RMS 0.000634676 Search for a local minimum. Step number 29 out of a maximum of 109 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 27 28 29 DE= -2.23D-04 DEPred=-2.36D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 9.9338D-01 7.6436D-01 Trust test= 9.49D-01 RLast= 2.55D-01 DXMaxT set to 7.64D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00550 0.00742 0.01853 0.01914 Eigenvalues --- 0.01957 0.02056 0.02118 0.02189 0.02233 Eigenvalues --- 0.02415 0.04632 0.06605 0.07531 0.08195 Eigenvalues --- 0.10533 0.10623 0.11466 0.12367 0.12995 Eigenvalues --- 0.13736 0.15991 0.16000 0.16003 0.16039 Eigenvalues --- 0.18204 0.20446 0.21998 0.22638 0.23620 Eigenvalues --- 0.24675 0.28619 0.33638 0.33676 0.33682 Eigenvalues --- 0.33719 0.36266 0.37130 0.37496 0.37763 Eigenvalues --- 0.39606 0.40229 0.41185 0.42480 0.44093 Eigenvalues --- 0.45894 0.47289 0.50425 0.60369 0.73816 Eigenvalues --- 0.79965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-5.67806154D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99142 0.00858 Iteration 1 RMS(Cart)= 0.02272404 RMS(Int)= 0.00022384 Iteration 2 RMS(Cart)= 0.00027392 RMS(Int)= 0.00005137 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00031 0.00001 0.00119 0.00121 2.63804 R2 2.64269 0.00050 0.00000 -0.00051 -0.00049 2.64220 R3 2.05859 0.00001 0.00000 0.00001 0.00001 2.05860 R4 2.65561 -0.00018 0.00001 -0.00137 -0.00137 2.65424 R5 2.05673 0.00005 0.00000 -0.00010 -0.00010 2.05663 R6 2.66790 -0.00282 -0.00003 -0.00107 -0.00114 2.66676 R7 2.80645 -0.00107 0.00003 0.00111 0.00115 2.80759 R8 2.64784 -0.00007 0.00000 -0.00149 -0.00150 2.64635 R9 2.83440 0.00199 0.00003 0.00110 0.00110 2.83551 R10 2.63743 0.00055 0.00001 0.00113 0.00114 2.63858 R11 2.05885 0.00004 0.00000 -0.00013 -0.00013 2.05872 R12 2.05707 0.00002 0.00000 0.00004 0.00003 2.05711 R13 3.18276 -0.00327 0.00018 -0.00264 -0.00246 3.18030 R14 2.70657 -0.00035 -0.00001 -0.00259 -0.00256 2.70401 R15 2.76790 0.00008 -0.00004 0.00110 0.00107 2.76897 R16 3.46452 0.00198 -0.00020 0.00166 0.00144 3.46596 R17 2.09415 0.00078 0.00001 0.00093 0.00094 2.09509 R18 2.08792 0.00097 0.00002 0.00218 0.00220 2.09012 R19 2.10396 0.00019 0.00005 -0.00010 -0.00005 2.10391 R20 2.08881 0.00068 0.00003 0.00029 0.00032 2.08912 A1 2.09847 -0.00047 -0.00001 0.00003 0.00002 2.09849 A2 2.09226 0.00016 0.00000 -0.00024 -0.00025 2.09201 A3 2.09245 0.00030 0.00001 0.00022 0.00023 2.09268 A4 2.10085 -0.00003 0.00000 -0.00050 -0.00054 2.10031 A5 2.08971 -0.00006 -0.00001 0.00008 0.00008 2.08980 A6 2.09260 0.00009 0.00002 0.00041 0.00045 2.09305 A7 2.08051 0.00065 0.00001 0.00056 0.00056 2.08108 A8 2.09493 -0.00041 -0.00006 0.00263 0.00266 2.09759 A9 2.10726 -0.00025 0.00005 -0.00288 -0.00296 2.10430 A10 2.09332 0.00017 0.00000 0.00103 0.00105 2.09437 A11 2.08923 -0.00035 0.00000 -0.00496 -0.00511 2.08412 A12 2.09981 0.00019 -0.00001 0.00415 0.00426 2.10407 A13 2.09963 0.00008 0.00000 -0.00075 -0.00079 2.09884 A14 2.09245 0.00000 0.00001 0.00092 0.00094 2.09339 A15 2.09109 -0.00008 -0.00001 -0.00015 -0.00014 2.09095 A16 2.09283 -0.00040 0.00000 0.00011 0.00010 2.09292 A17 2.09505 0.00025 0.00001 0.00017 0.00018 2.09523 A18 2.09530 0.00015 0.00000 -0.00028 -0.00028 2.09502 A19 2.09984 -0.00110 -0.00021 -0.00082 -0.00118 2.09866 A20 1.92079 -0.00092 -0.00020 -0.00834 -0.00845 1.91234 A21 1.77424 0.00037 -0.00001 0.00122 0.00103 1.77528 A22 1.90631 0.00083 -0.00001 0.00001 -0.00016 1.90615 A23 1.97719 -0.00054 -0.00006 -0.00041 -0.00040 1.97679 A24 1.96065 0.00048 0.00008 0.00059 0.00068 1.96133 A25 1.78366 -0.00011 0.00007 0.00490 0.00501 1.78867 A26 1.92217 -0.00064 -0.00008 -0.00363 -0.00365 1.91852 A27 1.90576 -0.00009 -0.00001 -0.00127 -0.00129 1.90447 A28 1.98743 0.00013 0.00017 -0.00339 -0.00335 1.98408 A29 1.91783 -0.00051 -0.00019 0.00145 0.00130 1.91913 A30 1.95726 0.00017 -0.00001 0.00022 0.00024 1.95750 A31 1.89499 0.00006 -0.00002 -0.00177 -0.00181 1.89319 A32 1.87507 -0.00002 0.00005 0.00364 0.00380 1.87887 A33 1.82300 0.00018 -0.00003 0.00009 0.00006 1.82306 A34 3.69504 -0.00054 -0.00021 -0.00712 -0.00742 3.68762 A35 4.38267 -0.00037 -0.00005 -0.00185 -0.00191 4.38076 D1 0.00329 -0.00004 -0.00001 0.00126 0.00126 0.00455 D2 3.13797 -0.00020 -0.00001 -0.00027 -0.00028 3.13768 D3 -3.13749 0.00004 -0.00001 0.00239 0.00239 -3.13510 D4 -0.00281 -0.00011 -0.00001 0.00086 0.00085 -0.00196 D5 0.02383 -0.00006 0.00003 -0.00856 -0.00852 0.01532 D6 -3.12197 -0.00009 0.00002 -0.00884 -0.00882 -3.13079 D7 -3.11858 -0.00015 0.00003 -0.00968 -0.00965 -3.12823 D8 0.01880 -0.00017 0.00002 -0.00997 -0.00995 0.00885 D9 -0.03323 0.00004 -0.00003 0.00911 0.00905 -0.02417 D10 3.07539 -0.00026 -0.00006 0.01978 0.01973 3.09512 D11 3.11529 0.00020 -0.00003 0.01064 0.01060 3.12589 D12 -0.05928 -0.00010 -0.00005 0.02132 0.02128 -0.03800 D13 0.03635 0.00003 0.00005 -0.01224 -0.01217 0.02418 D14 -3.06176 -0.00010 0.00009 -0.01808 -0.01793 -3.07969 D15 -3.07203 0.00033 0.00008 -0.02311 -0.02300 -3.09503 D16 0.11305 0.00020 0.00012 -0.02894 -0.02876 0.08429 D17 2.47004 0.00045 0.00046 -0.01495 -0.01439 2.45565 D18 -1.68318 0.00024 0.00042 -0.01855 -0.01811 -1.70130 D19 0.33616 0.00024 0.00026 -0.01740 -0.01709 0.31908 D20 -0.70504 0.00017 0.00044 -0.00404 -0.00350 -0.70854 D21 1.42492 -0.00005 0.00039 -0.00764 -0.00722 1.41770 D22 -2.83892 -0.00004 0.00024 -0.00648 -0.00619 -2.84511 D23 -0.00968 -0.00010 -0.00003 0.00511 0.00507 -0.00462 D24 3.13755 -0.00006 -0.00005 0.00108 0.00102 3.13857 D25 3.08816 0.00002 -0.00007 0.01076 0.01066 3.09882 D26 -0.04779 0.00006 -0.00009 0.00672 0.00661 -0.04118 D27 0.78998 0.00064 -0.00016 0.03219 0.03202 0.82199 D28 2.76536 0.00071 -0.00012 0.03797 0.03783 2.80319 D29 -1.34813 0.00054 -0.00011 0.03641 0.03632 -1.31180 D30 -2.30797 0.00051 -0.00013 0.02641 0.02630 -2.28167 D31 -0.33259 0.00058 -0.00008 0.03219 0.03212 -0.30047 D32 1.83711 0.00041 -0.00007 0.03063 0.03061 1.86772 D33 -0.02055 0.00012 -0.00001 0.00533 0.00532 -0.01523 D34 3.12525 0.00014 0.00000 0.00562 0.00562 3.13087 D35 3.11540 0.00008 0.00001 0.00937 0.00937 3.12477 D36 -0.02198 0.00010 0.00002 0.00966 0.00967 -0.01231 D37 -1.42805 -0.00019 0.00079 -0.03481 -0.03401 -1.46206 D38 0.47247 0.00018 0.00084 -0.03296 -0.03210 0.44036 D39 -1.07806 -0.00042 -0.00041 0.00492 0.00459 -1.07347 D40 3.10648 -0.00011 -0.00038 0.00279 0.00246 3.10894 D41 1.08293 0.00032 -0.00037 0.00325 0.00291 1.08584 D42 0.39737 -0.00019 -0.00084 0.03170 0.03088 0.42824 D43 -1.74515 0.00033 -0.00070 0.03346 0.03281 -1.71234 D44 2.57586 0.00010 -0.00069 0.03240 0.03174 2.60761 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.107247 0.001800 NO RMS Displacement 0.022764 0.001200 NO Predicted change in Energy=-6.677142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.008256 -1.231284 -0.236033 2 6 0 -3.615754 -1.174834 -0.155160 3 6 0 -2.963039 0.060300 -0.009558 4 6 0 -3.729135 1.244954 0.024343 5 6 0 -5.125544 1.178314 -0.057418 6 6 0 -5.765034 -0.057025 -0.178145 7 1 0 -5.506823 -2.193959 -0.342793 8 1 0 -3.034859 -2.094192 -0.197402 9 1 0 -5.716228 2.093246 -0.028320 10 1 0 -6.851230 -0.105399 -0.231363 11 8 0 -1.975447 2.603219 -0.865494 12 16 0 -0.704562 1.504361 -0.767230 13 8 0 0.301214 2.000270 0.175912 14 6 0 -3.031870 2.571487 0.099099 15 1 0 -3.670858 3.420453 -0.217298 16 1 0 -2.627718 2.778485 1.107635 17 6 0 -1.485318 0.111716 0.135496 18 1 0 -1.211657 0.191359 1.211737 19 1 0 -1.000310 -0.821852 -0.204185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395990 0.000000 3 C 2.429484 1.404561 0.000000 4 C 2.799232 2.429084 1.411190 0.000000 5 C 2.419053 2.797556 2.434886 1.400386 0.000000 6 C 1.398194 2.422690 2.809513 2.425084 1.396275 7 H 1.089362 2.156377 3.415196 3.888584 3.405736 8 H 2.154159 1.088322 2.163858 3.417761 3.885853 9 H 3.405417 3.886956 3.422466 2.161229 1.089429 10 H 2.159674 3.408490 3.898036 3.411205 2.157816 11 O 4.929257 4.179578 2.859092 2.390003 3.550557 12 S 5.127154 4.003468 2.785695 3.137184 4.489456 13 O 6.229215 5.053072 3.801741 4.103315 5.493611 14 C 4.298776 3.800064 2.514479 1.500485 2.519702 15 H 4.840211 4.596038 3.440174 2.189654 2.677473 16 H 4.852901 4.266098 2.957886 2.176777 3.187010 17 C 3.788506 2.505684 1.485714 2.516208 3.798169 18 H 4.305127 3.084570 2.139176 2.976183 4.231234 19 H 4.028931 2.639612 2.160643 3.430802 4.586912 6 7 8 9 10 6 C 0.000000 7 H 2.158766 0.000000 8 H 3.406505 2.478244 0.000000 9 H 2.156036 4.303820 4.975236 0.000000 10 H 1.088575 2.486349 4.303620 2.482639 0.000000 11 O 4.680846 5.979695 4.861520 3.867090 5.613555 12 S 5.328538 6.076136 4.324879 5.099958 6.376520 13 O 6.415387 7.182890 5.294655 6.021625 7.467073 14 C 3.802121 5.387962 4.675092 2.729603 4.675729 15 H 4.059552 5.908311 5.551235 2.445554 4.748326 16 H 4.419966 5.926060 5.060817 3.361376 5.286564 17 C 4.294510 4.660193 2.716235 4.674816 5.382819 18 H 4.767254 5.153131 3.245533 5.044410 5.828841 19 H 4.825789 4.712807 2.399643 5.546946 5.894685 11 12 13 14 15 11 O 0.000000 12 S 1.682942 0.000000 13 O 2.575123 1.465274 0.000000 14 C 1.430900 2.702896 3.382549 0.000000 15 H 1.990590 3.573898 4.236614 1.108674 0.000000 16 H 2.085524 2.972715 3.170547 1.106043 1.804359 17 C 2.729431 1.834108 2.599994 2.905791 3.981055 18 H 3.273428 2.428462 2.575630 3.196270 4.303122 19 H 3.622062 2.411587 3.130944 3.966606 5.012899 16 17 18 19 16 H 0.000000 17 C 3.059704 0.000000 18 H 2.951149 1.113341 0.000000 19 H 4.163142 1.105515 1.753881 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 -2.994254 -0.939086 -0.164920 2 6 0 -1.718511 -1.492327 -0.041663 3 6 0 -0.603342 -0.664404 0.167463 4 6 0 -0.783756 0.734144 0.221989 5 6 0 -2.067381 1.279907 0.097363 6 6 0 -3.171762 0.445578 -0.086539 7 1 0 -3.854549 -1.588912 -0.320903 8 1 0 -1.590122 -2.571457 -0.100291 9 1 0 -2.205952 2.359548 0.142415 10 1 0 -4.169170 0.873012 -0.172986 11 8 0 1.419949 1.217505 -0.566785 12 16 0 2.086722 -0.324777 -0.471527 13 8 0 3.167599 -0.331929 0.517757 14 6 0 0.413970 1.626596 0.364949 15 1 0 0.217856 2.674625 0.061088 16 1 0 0.825297 1.618030 1.391627 17 6 0 0.744334 -1.260344 0.357123 18 1 0 0.980275 -1.328599 1.443033 19 1 0 0.792632 -2.304815 -0.001921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222950 0.6879982 0.5661710 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 340.9855147179 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= 0.999999 -0.000899 -0.000406 0.000262 Ang= -0.12 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) = -0.788890829957E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 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 0.000217892 -0.000667872 0.000028535 2 6 0.000351634 -0.000057175 0.000219966 3 6 0.000038951 0.002214882 -0.000622546 4 6 0.000374422 -0.002653262 -0.000081734 5 6 0.000171888 0.000063084 0.000069087 6 6 -0.000604395 0.000275911 0.000120101 7 1 0.000068041 -0.000039667 0.000010960 8 1 -0.000046570 -0.000119816 0.000066126 9 1 -0.000044885 0.000052356 -0.000066574 10 1 0.000000662 0.000062797 -0.000125493 11 8 0.001574200 -0.000481258 -0.000897598 12 16 -0.000517002 0.002655489 -0.000607389 13 8 -0.000442676 -0.000191108 -0.000228806 14 6 0.000894712 -0.000047554 0.000189568 15 1 -0.000341281 0.000362709 0.000233762 16 1 0.000565364 0.000244117 0.000294044 17 6 -0.002237941 -0.001387740 0.001528965 18 1 -0.000394352 -0.000114764 0.000258571 19 1 0.000371337 -0.000171128 -0.000389543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655489 RMS 0.000801565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993116 RMS 0.000474901 Search for a local minimum. Step number 30 out of a maximum of 109 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 27 28 29 30 DE= -8.39D-05 DEPred=-6.68D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.2855D+00 3.8612D-01 Trust test= 1.26D+00 RLast= 1.29D-01 DXMaxT set to 7.64D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00591 0.00822 0.01844 0.01955 Eigenvalues --- 0.01979 0.02052 0.02119 0.02188 0.02231 Eigenvalues --- 0.02401 0.04719 0.06554 0.07401 0.08101 Eigenvalues --- 0.10529 0.10741 0.11462 0.12355 0.13349 Eigenvalues --- 0.13919 0.15998 0.16001 0.16008 0.16059 Eigenvalues --- 0.17807 0.19063 0.21999 0.22630 0.23512 Eigenvalues --- 0.24719 0.26913 0.33639 0.33676 0.33681 Eigenvalues --- 0.33719 0.36354 0.37015 0.37295 0.37770 Eigenvalues --- 0.39528 0.40201 0.41382 0.42801 0.44101 Eigenvalues --- 0.46005 0.47306 0.50435 0.50833 0.66561 Eigenvalues --- 0.81168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-3.66759960D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34595 -0.27634 -0.06961 Iteration 1 RMS(Cart)= 0.00901158 RMS(Int)= 0.00007767 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00006839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63804 0.00002 0.00033 -0.00022 0.00013 2.63816 R2 2.64220 0.00062 -0.00020 0.00109 0.00091 2.64312 R3 2.05860 0.00000 0.00004 -0.00008 -0.00004 2.05856 R4 2.65424 0.00013 -0.00053 0.00077 0.00024 2.65447 R5 2.05663 0.00007 0.00000 0.00016 0.00016 2.05679 R6 2.66676 -0.00199 -0.00011 -0.00211 -0.00224 2.66452 R7 2.80759 -0.00151 0.00015 -0.00186 -0.00170 2.80589 R8 2.64635 0.00018 -0.00053 0.00044 -0.00010 2.64625 R9 2.83551 0.00150 0.00018 0.00185 0.00204 2.83755 R10 2.63858 0.00032 0.00033 0.00006 0.00040 2.63898 R11 2.05872 0.00007 -0.00003 0.00010 0.00007 2.05879 R12 2.05711 0.00000 0.00003 -0.00011 -0.00008 2.05703 R13 3.18030 -0.00196 -0.00229 -0.00282 -0.00512 3.17518 R14 2.70401 0.00046 -0.00082 0.00153 0.00077 2.70478 R15 2.76897 -0.00052 0.00066 -0.00025 0.00040 2.76937 R16 3.46596 0.00183 0.00210 0.00560 0.00765 3.47361 R17 2.09509 0.00041 0.00022 0.00036 0.00058 2.09567 R18 2.09012 0.00052 0.00061 0.00058 0.00119 2.09131 R19 2.10391 0.00014 -0.00046 -0.00113 -0.00158 2.10232 R20 2.08912 0.00043 -0.00010 0.00058 0.00047 2.08960 A1 2.09849 -0.00032 0.00005 -0.00025 -0.00019 2.09830 A2 2.09201 0.00008 -0.00005 -0.00013 -0.00018 2.09183 A3 2.09268 0.00024 0.00000 0.00038 0.00037 2.09305 A4 2.10031 -0.00005 -0.00017 -0.00021 -0.00041 2.09990 A5 2.08980 -0.00007 0.00014 -0.00029 -0.00013 2.08967 A6 2.09305 0.00013 0.00002 0.00050 0.00054 2.09359 A7 2.08108 0.00054 0.00014 0.00056 0.00070 2.08178 A8 2.09759 -0.00045 0.00141 -0.00092 0.00060 2.09819 A9 2.10430 -0.00009 -0.00145 0.00024 -0.00135 2.10295 A10 2.09437 0.00002 0.00035 0.00013 0.00050 2.09487 A11 2.08412 -0.00011 -0.00179 -0.00092 -0.00285 2.08127 A12 2.10407 0.00009 0.00152 0.00072 0.00237 2.10643 A13 2.09884 0.00007 -0.00029 -0.00001 -0.00034 2.09850 A14 2.09339 -0.00002 0.00028 0.00000 0.00030 2.09369 A15 2.09095 -0.00005 0.00002 0.00000 0.00004 2.09099 A16 2.09292 -0.00026 0.00007 -0.00018 -0.00010 2.09282 A17 2.09523 0.00019 -0.00001 0.00028 0.00027 2.09550 A18 2.09502 0.00008 -0.00006 -0.00010 -0.00017 2.09485 A19 2.09866 -0.00106 0.00132 -0.00517 -0.00407 2.09458 A20 1.91234 -0.00022 -0.00129 -0.00044 -0.00158 1.91076 A21 1.77528 0.00030 0.00045 0.00090 0.00105 1.77633 A22 1.90615 0.00046 0.00002 -0.00080 -0.00096 1.90518 A23 1.97679 -0.00019 0.00031 -0.00048 -0.00009 1.97670 A24 1.96133 0.00025 -0.00045 0.00133 0.00088 1.96222 A25 1.78867 -0.00019 0.00118 0.00159 0.00281 1.79148 A26 1.91852 -0.00026 -0.00059 -0.00114 -0.00165 1.91687 A27 1.90447 -0.00010 -0.00037 -0.00054 -0.00092 1.90355 A28 1.98408 0.00010 -0.00256 -0.00186 -0.00462 1.97946 A29 1.91913 -0.00047 0.00198 -0.00031 0.00172 1.92085 A30 1.95750 0.00021 0.00016 0.00155 0.00174 1.95924 A31 1.89319 0.00031 -0.00050 0.00188 0.00139 1.89457 A32 1.87887 -0.00029 0.00088 -0.00322 -0.00223 1.87664 A33 1.82306 0.00015 0.00025 0.00231 0.00254 1.82560 A34 3.68762 0.00008 -0.00084 0.00046 -0.00053 3.68709 A35 4.38076 0.00008 -0.00027 0.00201 0.00175 4.38251 D1 0.00455 -0.00005 0.00053 -0.00074 -0.00021 0.00434 D2 3.13768 -0.00015 0.00002 -0.00045 -0.00043 3.13725 D3 -3.13510 0.00000 0.00090 -0.00150 -0.00059 -3.13568 D4 -0.00196 -0.00011 0.00040 -0.00120 -0.00081 -0.00277 D5 0.01532 -0.00001 -0.00319 -0.00060 -0.00378 0.01154 D6 -3.13079 -0.00005 -0.00322 -0.00151 -0.00473 -3.13552 D7 -3.12823 -0.00005 -0.00357 0.00015 -0.00341 -3.13163 D8 0.00885 -0.00009 -0.00360 -0.00076 -0.00436 0.00450 D9 -0.02417 0.00001 0.00338 0.00188 0.00523 -0.01894 D10 3.09512 -0.00034 0.00729 -0.00456 0.00271 3.09783 D11 3.12589 0.00012 0.00388 0.00159 0.00546 3.13135 D12 -0.03800 -0.00024 0.00779 -0.00486 0.00293 -0.03507 D13 0.02418 0.00005 -0.00464 -0.00171 -0.00632 0.01786 D14 -3.07969 0.00002 -0.00693 0.00013 -0.00673 -3.08642 D15 -3.09503 0.00041 -0.00862 0.00477 -0.00382 -3.09884 D16 0.08429 0.00038 -0.01091 0.00662 -0.00423 0.08006 D17 2.45565 0.00019 -0.00874 0.00367 -0.00494 2.45071 D18 -1.70130 0.00031 -0.00968 0.00458 -0.00510 -1.70640 D19 0.31908 0.00034 -0.00806 0.00818 0.00018 0.31926 D20 -0.70854 -0.00015 -0.00474 -0.00285 -0.00746 -0.71601 D21 1.41770 -0.00004 -0.00569 -0.00195 -0.00763 1.41007 D22 -2.84511 -0.00001 -0.00406 0.00165 -0.00235 -2.84746 D23 -0.00462 -0.00009 0.00203 0.00040 0.00242 -0.00220 D24 3.13857 0.00002 0.00079 0.00188 0.00267 3.14125 D25 3.09882 -0.00006 0.00426 -0.00150 0.00272 3.10154 D26 -0.04118 0.00005 0.00302 -0.00002 0.00297 -0.03820 D27 0.82199 0.00046 0.01240 0.00115 0.01355 0.83554 D28 2.80319 0.00040 0.01404 0.00233 0.01635 2.81953 D29 -1.31180 0.00031 0.01343 0.00228 0.01574 -1.29606 D30 -2.28167 0.00043 0.01013 0.00302 0.01318 -2.26849 D31 -0.30047 0.00036 0.01177 0.00420 0.01598 -0.28449 D32 1.86772 0.00027 0.01116 0.00415 0.01537 1.88309 D33 -0.01523 0.00007 0.00190 0.00076 0.00266 -0.01257 D34 3.13087 0.00010 0.00193 0.00167 0.00361 3.13448 D35 3.12477 -0.00004 0.00314 -0.00071 0.00240 3.12717 D36 -0.01231 0.00000 0.00317 0.00019 0.00335 -0.00896 D37 -1.46206 0.00025 -0.01818 0.01220 -0.00599 -1.46805 D38 0.44036 0.00016 -0.01792 0.01018 -0.00774 0.43262 D39 -1.07347 -0.00020 0.00494 -0.00943 -0.00439 -1.07786 D40 3.10894 -0.00008 0.00394 -0.00935 -0.00534 3.10361 D41 1.08584 0.00024 0.00401 -0.00906 -0.00502 1.08082 D42 0.42824 -0.00005 0.01752 -0.00512 0.01237 0.44061 D43 -1.71234 0.00026 0.01707 -0.00485 0.01228 -1.70006 D44 2.60761 0.00007 0.01658 -0.00685 0.00976 2.61737 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.041618 0.001800 NO RMS Displacement 0.009020 0.001200 NO Predicted change in Energy=-3.717301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.008645 -1.232356 -0.236187 2 6 0 -3.616359 -1.175878 -0.150592 3 6 0 -2.964346 0.060062 -0.007501 4 6 0 -3.729808 1.243741 0.025473 5 6 0 -5.125848 1.178120 -0.062284 6 6 0 -5.765414 -0.057194 -0.185283 7 1 0 -5.506828 -2.195369 -0.341496 8 1 0 -3.035607 -2.095677 -0.186984 9 1 0 -5.716243 2.093380 -0.036370 10 1 0 -6.851181 -0.104714 -0.246566 11 8 0 -1.979258 2.605372 -0.866473 12 16 0 -0.712461 1.505122 -0.777863 13 8 0 0.302010 2.002068 0.155704 14 6 0 -3.028448 2.568973 0.106415 15 1 0 -3.668970 3.422526 -0.195275 16 1 0 -2.613759 2.766380 1.113284 17 6 0 -1.487758 0.113428 0.139152 18 1 0 -1.214026 0.201582 1.213843 19 1 0 -0.999479 -0.819946 -0.197174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396057 0.000000 3 C 2.429361 1.404686 0.000000 4 C 2.799097 2.428667 1.410006 0.000000 5 C 2.419582 2.797796 2.434162 1.400334 0.000000 6 C 1.398677 2.423033 2.809152 2.424983 1.396487 7 H 1.089344 2.156311 3.415074 3.888437 3.406396 8 H 2.154210 1.088407 2.164371 3.417421 3.886182 9 H 3.406045 3.887236 3.421718 2.161397 1.089467 10 H 2.160237 3.408911 3.897665 3.411056 2.157869 11 O 4.929767 4.182157 2.861265 2.390404 3.547506 12 S 5.122928 4.001731 2.784356 3.133377 4.482964 13 O 6.230419 5.054382 3.803565 4.104580 5.494365 14 C 4.299844 3.799421 2.512314 1.501565 2.522304 15 H 4.843999 4.598921 3.440628 2.190784 2.679092 16 H 4.852467 4.259576 2.950124 2.178836 3.196110 17 C 3.787962 2.505435 1.484812 2.513428 3.796030 18 H 4.307888 3.087116 2.139002 2.971107 4.229004 19 H 4.030510 2.641386 2.161271 3.429733 4.586653 6 7 8 9 10 6 C 0.000000 7 H 2.159411 0.000000 8 H 3.406943 2.478053 0.000000 9 H 2.156284 4.304686 4.975610 0.000000 10 H 1.088533 2.487395 4.304194 2.482717 0.000000 11 O 4.678489 5.980507 4.865947 3.862158 5.609321 12 S 5.322059 6.072067 4.325725 5.092513 6.368495 13 O 6.416421 7.183890 5.296096 6.022010 7.467830 14 C 3.804316 5.389058 4.673874 2.733280 4.678299 15 H 4.062466 5.912684 5.554438 2.446059 4.750844 16 H 4.426260 5.924962 5.050569 3.376395 5.296047 17 C 4.293333 4.659881 2.717048 4.672377 5.381698 18 H 4.768611 5.156801 3.249288 5.041021 5.831306 19 H 4.826599 4.714743 2.402792 5.546277 5.895457 11 12 13 14 15 11 O 0.000000 12 S 1.680231 0.000000 13 O 2.571576 1.465488 0.000000 14 C 1.431306 2.697688 3.378722 0.000000 15 H 1.993333 3.571665 4.231969 1.108980 0.000000 16 H 2.085174 2.963468 3.162726 1.106671 1.804528 17 C 2.731783 1.838154 2.602019 2.899052 3.977393 18 H 3.269786 2.432627 2.580653 3.181677 4.287988 19 H 3.625015 2.413611 3.127645 3.961522 5.012460 16 17 18 19 16 H 0.000000 17 C 3.042197 0.000000 18 H 2.923620 1.112502 0.000000 19 H 4.145471 1.105766 1.755140 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 -2.994547 -0.937322 -0.166727 2 6 0 -1.720026 -1.492056 -0.036948 3 6 0 -0.604385 -0.664402 0.171564 4 6 0 -0.783061 0.733208 0.225199 5 6 0 -2.064824 1.281379 0.092808 6 6 0 -3.169856 0.448482 -0.095236 7 1 0 -3.855224 -1.586605 -0.322720 8 1 0 -1.593381 -2.571776 -0.089808 9 1 0 -2.201662 2.361404 0.134741 10 1 0 -4.165526 0.877847 -0.191110 11 8 0 1.421124 1.218614 -0.562190 12 16 0 2.082087 -0.323752 -0.476095 13 8 0 3.170143 -0.335037 0.505567 14 6 0 0.418344 1.621156 0.376440 15 1 0 0.223880 2.673981 0.087339 16 1 0 0.833511 1.598697 1.402039 17 6 0 0.742058 -1.259742 0.364770 18 1 0 0.980081 -1.320857 1.449791 19 1 0 0.792565 -2.305499 0.009015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4236073 0.6883544 0.5666415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0212887627 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 -0.000468 -0.000149 0.000389 Ang= -0.07 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) = -0.789398496682E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 0.000238882 -0.000353647 0.000009558 2 6 0.000055080 -0.000156991 0.000110167 3 6 0.000175448 0.001169171 -0.000290610 4 6 0.000399872 -0.001247801 -0.000008129 5 6 -0.000038691 -0.000062767 0.000011926 6 6 -0.000264800 0.000271323 0.000069577 7 1 0.000029827 0.000004137 -0.000000407 8 1 -0.000035451 -0.000033676 0.000013699 9 1 -0.000011749 0.000028598 -0.000055509 10 1 0.000014700 0.000019923 -0.000019326 11 8 0.000466188 -0.000099125 -0.000810339 12 16 0.000354876 0.001260900 0.000194607 13 8 -0.000455855 -0.000322058 -0.000367881 14 6 0.000163875 0.000007312 0.000340476 15 1 -0.000075664 0.000139193 0.000152746 16 1 0.000292432 0.000121092 0.000076851 17 6 -0.001345164 -0.000691171 0.000429633 18 1 -0.000211699 -0.000053245 0.000328960 19 1 0.000247894 -0.000001167 -0.000185999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345164 RMS 0.000412295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995590 RMS 0.000241746 Search for a local minimum. Step number 31 out of a maximum of 109 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 27 28 29 30 31 DE= -5.08D-05 DEPred=-3.72D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 1.2855D+00 1.5371D-01 Trust test= 1.37D+00 RLast= 5.12D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00539 0.00878 0.01843 0.01958 Eigenvalues --- 0.01991 0.02035 0.02119 0.02179 0.02227 Eigenvalues --- 0.02294 0.04673 0.06489 0.07313 0.08028 Eigenvalues --- 0.10401 0.10655 0.11519 0.12183 0.12710 Eigenvalues --- 0.13996 0.16000 0.16002 0.16006 0.16057 Eigenvalues --- 0.17966 0.19101 0.21999 0.22612 0.23549 Eigenvalues --- 0.24689 0.25941 0.33641 0.33670 0.33678 Eigenvalues --- 0.33721 0.36148 0.36584 0.37217 0.37733 Eigenvalues --- 0.39098 0.39999 0.41054 0.41597 0.43268 Eigenvalues --- 0.44146 0.46033 0.48079 0.50541 0.65657 Eigenvalues --- 0.81461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-1.24153999D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11361 -1.47490 0.20115 0.16014 Iteration 1 RMS(Cart)= 0.01081198 RMS(Int)= 0.00014821 Iteration 2 RMS(Cart)= 0.00011798 RMS(Int)= 0.00010629 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63816 -0.00010 -0.00009 -0.00058 -0.00069 2.63748 R2 2.64312 0.00034 0.00127 -0.00017 0.00106 2.64417 R3 2.05856 -0.00002 -0.00013 -0.00007 -0.00019 2.05837 R4 2.65447 0.00014 0.00088 0.00031 0.00121 2.65568 R5 2.05679 0.00001 0.00013 -0.00013 0.00000 2.05679 R6 2.66452 -0.00100 -0.00273 0.00012 -0.00258 2.66195 R7 2.80589 -0.00094 -0.00174 0.00008 -0.00166 2.80423 R8 2.64625 0.00014 0.00046 0.00000 0.00047 2.64672 R9 2.83755 0.00064 0.00234 -0.00087 0.00145 2.83899 R10 2.63898 0.00004 0.00019 -0.00076 -0.00060 2.63838 R11 2.05879 0.00003 0.00009 -0.00003 0.00006 2.05886 R12 2.05703 -0.00001 -0.00014 -0.00010 -0.00024 2.05679 R13 3.17518 -0.00056 -0.00151 0.00082 -0.00067 3.17451 R14 2.70478 0.00040 0.00162 0.00030 0.00181 2.70659 R15 2.76937 -0.00066 -0.00060 0.00003 -0.00057 2.76880 R16 3.47361 0.00080 0.00432 0.00149 0.00590 3.47951 R17 2.09567 0.00011 0.00055 -0.00077 -0.00022 2.09545 R18 2.09131 0.00020 0.00087 -0.00006 0.00082 2.09212 R19 2.10232 0.00026 -0.00073 0.00008 -0.00065 2.10167 R20 2.08960 0.00017 0.00090 0.00002 0.00092 2.09051 A1 2.09830 -0.00014 -0.00033 0.00014 -0.00019 2.09811 A2 2.09183 0.00004 -0.00019 0.00030 0.00010 2.09194 A3 2.09305 0.00009 0.00052 -0.00044 0.00009 2.09314 A4 2.09990 -0.00005 -0.00031 0.00006 -0.00020 2.09970 A5 2.08967 -0.00002 -0.00044 0.00028 -0.00018 2.08949 A6 2.09359 0.00008 0.00075 -0.00034 0.00038 2.09396 A7 2.08178 0.00028 0.00071 -0.00038 0.00030 2.08207 A8 2.09819 -0.00022 -0.00141 -0.00046 -0.00206 2.09613 A9 2.10295 -0.00006 0.00054 0.00088 0.00163 2.10458 A10 2.09487 -0.00002 0.00020 0.00011 0.00029 2.09516 A11 2.08127 0.00004 -0.00128 0.00052 -0.00054 2.08073 A12 2.10643 -0.00002 0.00099 -0.00058 0.00023 2.10667 A13 2.09850 0.00004 -0.00005 0.00001 0.00001 2.09851 A14 2.09369 -0.00002 0.00010 -0.00023 -0.00016 2.09354 A15 2.09099 -0.00002 -0.00006 0.00023 0.00014 2.09114 A16 2.09282 -0.00011 -0.00024 0.00006 -0.00018 2.09264 A17 2.09550 0.00007 0.00039 -0.00028 0.00011 2.09562 A18 2.09485 0.00003 -0.00016 0.00022 0.00006 2.09491 A19 2.09458 -0.00063 -0.00808 -0.00256 -0.01034 2.08424 A20 1.91076 0.00006 -0.00246 0.00095 -0.00175 1.90901 A21 1.77633 0.00009 0.00058 0.00021 0.00127 1.77760 A22 1.90518 0.00017 -0.00119 -0.00185 -0.00281 1.90237 A23 1.97670 -0.00005 -0.00099 0.00137 0.00028 1.97697 A24 1.96222 0.00017 0.00230 -0.00052 0.00179 1.96401 A25 1.79148 -0.00010 0.00259 0.00018 0.00272 1.79420 A26 1.91687 -0.00014 -0.00208 0.00098 -0.00120 1.91567 A27 1.90355 -0.00007 -0.00074 -0.00008 -0.00081 1.90274 A28 1.97946 0.00016 -0.00072 0.00158 0.00122 1.98068 A29 1.92085 -0.00036 -0.00208 0.00057 -0.00160 1.91925 A30 1.95924 0.00020 0.00167 -0.00026 0.00136 1.96060 A31 1.89457 0.00018 0.00191 -0.00047 0.00142 1.89599 A32 1.87664 -0.00027 -0.00285 -0.00245 -0.00550 1.87114 A33 1.82560 0.00008 0.00227 0.00091 0.00323 1.82883 A34 3.68709 0.00014 -0.00188 0.00116 -0.00048 3.68661 A35 4.38251 0.00001 0.00173 -0.00079 0.00095 4.38346 D1 0.00434 -0.00002 -0.00090 0.00062 -0.00028 0.00405 D2 3.13725 -0.00008 -0.00066 0.00014 -0.00051 3.13674 D3 -3.13568 0.00000 -0.00169 0.00163 -0.00008 -3.13576 D4 -0.00277 -0.00005 -0.00145 0.00114 -0.00030 -0.00307 D5 0.01154 0.00002 -0.00057 0.00008 -0.00051 0.01103 D6 -3.13552 0.00000 -0.00169 0.00101 -0.00068 -3.13620 D7 -3.13163 -0.00001 0.00022 -0.00092 -0.00071 -3.13234 D8 0.00450 -0.00003 -0.00090 0.00001 -0.00088 0.00361 D9 -0.01894 0.00000 0.00199 -0.00004 0.00200 -0.01695 D10 3.09783 -0.00020 -0.00517 0.00154 -0.00361 3.09422 D11 3.13135 0.00005 0.00175 0.00044 0.00222 3.13357 D12 -0.03507 -0.00015 -0.00541 0.00202 -0.00339 -0.03845 D13 0.01786 0.00003 -0.00165 -0.00124 -0.00294 0.01491 D14 -3.08642 0.00002 0.00064 -0.00299 -0.00246 -3.08888 D15 -3.09884 0.00023 0.00559 -0.00280 0.00274 -3.09610 D16 0.08006 0.00022 0.00788 -0.00456 0.00323 0.08329 D17 2.45071 0.00008 0.00835 0.00713 0.01527 2.46598 D18 -1.70640 0.00017 0.00872 0.00805 0.01677 -1.68963 D19 0.31926 0.00017 0.01131 0.00938 0.02059 0.33984 D20 -0.71601 -0.00011 0.00108 0.00871 0.00957 -0.70644 D21 1.41007 -0.00003 0.00145 0.00963 0.01107 1.42114 D22 -2.84746 -0.00003 0.00404 0.01096 0.01488 -2.83258 D23 -0.00220 -0.00003 0.00022 0.00195 0.00220 0.00000 D24 3.14125 0.00001 0.00159 0.00016 0.00176 -3.14018 D25 3.10154 -0.00002 -0.00213 0.00375 0.00169 3.10322 D26 -0.03820 0.00003 -0.00076 0.00197 0.00125 -0.03696 D27 0.83554 0.00023 0.00047 0.00384 0.00431 0.83985 D28 2.81953 0.00018 0.00235 0.00369 0.00606 2.82560 D29 -1.29606 0.00018 0.00241 0.00424 0.00663 -1.28944 D30 -2.26849 0.00021 0.00279 0.00206 0.00480 -2.26369 D31 -0.28449 0.00016 0.00467 0.00190 0.00655 -0.27795 D32 1.88309 0.00016 0.00474 0.00246 0.00711 1.89021 D33 -0.01257 0.00001 0.00090 -0.00137 -0.00046 -0.01303 D34 3.13448 0.00003 0.00201 -0.00230 -0.00029 3.13419 D35 3.12717 -0.00004 -0.00047 0.00041 -0.00002 3.12715 D36 -0.00896 -0.00002 0.00065 -0.00051 0.00015 -0.00881 D37 -1.46805 0.00021 0.02038 0.01034 0.03071 -1.43734 D38 0.43262 0.00020 0.01865 0.01113 0.02975 0.46238 D39 -1.07786 -0.00012 -0.01425 -0.00807 -0.02249 -1.10035 D40 3.10361 -0.00009 -0.01395 -0.00889 -0.02295 3.08066 D41 1.08082 0.00011 -0.01354 -0.00930 -0.02290 1.05792 D42 0.44061 -0.00010 -0.01310 -0.01092 -0.02402 0.41659 D43 -1.70006 0.00012 -0.01134 -0.01237 -0.02383 -1.72389 D44 2.61737 0.00007 -0.01348 -0.01199 -0.02553 2.59184 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.058733 0.001800 NO RMS Displacement 0.010825 0.001200 NO Predicted change in Energy=-1.855321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009176 -1.232659 -0.231791 2 6 0 -3.617014 -1.176650 -0.149907 3 6 0 -2.963969 0.060066 -0.012030 4 6 0 -3.728071 1.242975 0.021837 5 6 0 -5.124570 1.178377 -0.063341 6 6 0 -5.765327 -0.056384 -0.182031 7 1 0 -5.508154 -2.195576 -0.333080 8 1 0 -3.036994 -2.096966 -0.184880 9 1 0 -5.713998 2.094325 -0.038324 10 1 0 -6.851128 -0.103152 -0.241031 11 8 0 -1.981818 2.601456 -0.880624 12 16 0 -0.707860 1.512300 -0.767696 13 8 0 0.281657 2.018852 0.186784 14 6 0 -3.024844 2.568231 0.100384 15 1 0 -3.666753 3.422977 -0.194475 16 1 0 -2.601027 2.764722 1.104101 17 6 0 -1.488195 0.110037 0.135098 18 1 0 -1.216137 0.184675 1.210882 19 1 0 -0.999051 -0.817985 -0.216054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395693 0.000000 3 C 2.429466 1.405326 0.000000 4 C 2.798986 2.428254 1.408642 0.000000 5 C 2.419667 2.797565 2.433402 1.400585 0.000000 6 C 1.399237 2.423072 2.808926 2.424935 1.396170 7 H 1.089241 2.155963 3.415240 3.888225 3.406384 8 H 2.153771 1.088406 2.165178 3.416947 3.885952 9 H 3.406322 3.887039 3.420754 2.161555 1.089501 10 H 2.160708 3.408841 3.897318 3.410960 2.157520 11 O 4.928115 4.181135 2.859675 2.389415 3.545418 12 S 5.130626 4.009400 2.787480 3.133301 4.484969 13 O 6.224182 5.052151 3.796111 4.087433 5.476883 14 C 4.300544 3.799663 2.511421 1.502331 2.523360 15 H 4.845456 4.600112 3.440402 2.191565 2.679675 16 H 4.854158 4.259011 2.948329 2.181109 3.201200 17 C 3.786126 2.503730 1.483932 2.512652 3.795254 18 H 4.298521 3.077200 2.136810 2.973826 4.229295 19 H 4.031539 2.643245 2.161829 3.428075 4.585705 6 7 8 9 10 6 C 0.000000 7 H 2.159883 0.000000 8 H 3.407020 2.477564 0.000000 9 H 2.156116 4.304939 4.975415 0.000000 10 H 1.088409 2.488029 4.304192 2.482552 0.000000 11 O 4.676225 5.978826 4.865452 3.859509 5.606618 12 S 5.327452 6.081123 4.334898 5.092362 6.373916 13 O 6.403799 7.180082 5.300145 6.000353 7.454029 14 C 3.805076 5.389673 4.673926 2.734113 4.679028 15 H 4.063264 5.914229 5.555759 2.445590 4.751421 16 H 4.430075 5.926334 5.048520 3.383068 5.300702 17 C 4.292100 4.657802 2.715148 4.671711 5.380333 18 H 4.763764 5.144980 3.235669 5.043613 5.826150 19 H 4.826860 4.716298 2.406237 5.544715 5.895627 11 12 13 14 15 11 O 0.000000 12 S 1.679876 0.000000 13 O 2.569456 1.465186 0.000000 14 C 1.432265 2.690162 3.352943 0.000000 15 H 1.996172 3.568518 4.207953 1.108865 0.000000 16 H 2.085476 2.942154 3.115712 1.107103 1.804265 17 C 2.735420 1.841277 2.603578 2.899174 3.978731 18 H 3.286563 2.436330 2.579994 3.191546 4.297342 19 H 3.619401 2.412328 3.138492 3.958589 5.010275 16 17 18 19 16 H 0.000000 17 C 3.037221 0.000000 18 H 2.930182 1.112158 0.000000 19 H 4.140643 1.106253 1.757440 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 -2.998371 -0.930588 -0.162013 2 6 0 -1.725330 -1.489566 -0.040068 3 6 0 -0.605494 -0.665310 0.163678 4 6 0 -0.779290 0.731320 0.222782 5 6 0 -2.059832 1.284541 0.097093 6 6 0 -3.168563 0.456236 -0.087075 7 1 0 -3.862003 -1.576641 -0.314336 8 1 0 -1.602761 -2.569650 -0.095060 9 1 0 -2.192349 2.365031 0.141714 10 1 0 -4.163001 0.889318 -0.177446 11 8 0 1.419955 1.212217 -0.578068 12 16 0 2.087005 -0.325960 -0.472982 13 8 0 3.157750 -0.324228 0.527153 14 6 0 0.426677 1.614695 0.372086 15 1 0 0.233612 2.670454 0.093375 16 1 0 0.851662 1.583229 1.393886 17 6 0 0.737406 -1.267715 0.352839 18 1 0 0.969877 -1.344239 1.437734 19 1 0 0.788026 -2.307744 -0.020754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250538 0.6885886 0.5672333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0901786766 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 -0.000121 0.000123 0.000791 Ang= -0.09 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) = -0.789657141090E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9977 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 0.000108760 -0.000128237 0.000009301 2 6 -0.000019809 -0.000054116 0.000001587 3 6 0.000118782 0.000016622 0.000011416 4 6 0.000261506 -0.000045105 0.000037923 5 6 -0.000132480 0.000020130 0.000037340 6 6 -0.000099301 0.000099166 0.000005329 7 1 -0.000023837 -0.000006298 -0.000005995 8 1 0.000011883 0.000025582 -0.000004150 9 1 0.000006019 0.000019871 -0.000037386 10 1 -0.000025538 -0.000022124 -0.000011471 11 8 0.000137163 -0.000259975 -0.000183674 12 16 0.000052118 0.000373783 0.000213646 13 8 -0.000068437 -0.000200974 -0.000118123 14 6 -0.000165695 0.000027024 0.000122947 15 1 0.000023672 0.000041515 0.000052603 16 1 0.000024369 0.000030685 -0.000028664 17 6 -0.000221854 -0.000076308 -0.000483982 18 1 0.000024051 0.000041838 0.000289754 19 1 -0.000011370 0.000096921 0.000091598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483982 RMS 0.000130661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288969 RMS 0.000066535 Search for a local minimum. Step number 32 out of a maximum of 109 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 27 28 29 30 31 32 DE= -2.59D-05 DEPred=-1.86D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 1.2855D+00 2.5275D-01 Trust test= 1.39D+00 RLast= 8.43D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00554 0.00754 0.01846 0.01940 Eigenvalues --- 0.01959 0.02041 0.02119 0.02175 0.02225 Eigenvalues --- 0.02283 0.04727 0.06435 0.07213 0.08054 Eigenvalues --- 0.10138 0.10653 0.11616 0.12044 0.12479 Eigenvalues --- 0.13922 0.15996 0.16000 0.16002 0.16049 Eigenvalues --- 0.17623 0.19887 0.21999 0.22602 0.23592 Eigenvalues --- 0.24709 0.25806 0.33626 0.33674 0.33678 Eigenvalues --- 0.33719 0.35433 0.37097 0.37301 0.37804 Eigenvalues --- 0.38104 0.39696 0.40322 0.41651 0.43709 Eigenvalues --- 0.44480 0.46188 0.48357 0.50576 0.65728 Eigenvalues --- 0.80497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.20832872D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83860 0.48466 -0.45843 0.09867 0.03650 Iteration 1 RMS(Cart)= 0.00299956 RMS(Int)= 0.00002949 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.00000 0.00004 -0.00003 0.00000 2.63748 R2 2.64417 0.00015 0.00021 0.00018 0.00037 2.64455 R3 2.05837 0.00002 0.00000 0.00002 0.00002 2.05838 R4 2.65568 0.00004 0.00009 -0.00007 0.00002 2.65571 R5 2.05679 -0.00002 0.00005 -0.00011 -0.00007 2.05672 R6 2.66195 -0.00007 -0.00030 0.00021 -0.00009 2.66186 R7 2.80423 -0.00019 -0.00031 -0.00031 -0.00062 2.80361 R8 2.64672 0.00016 0.00010 0.00010 0.00020 2.64693 R9 2.83899 0.00001 0.00038 -0.00021 0.00017 2.83916 R10 2.63838 0.00006 0.00011 -0.00001 0.00009 2.63847 R11 2.05886 0.00001 0.00002 -0.00001 0.00001 2.05887 R12 2.05679 0.00003 0.00000 0.00004 0.00004 2.05683 R13 3.17451 -0.00015 -0.00046 0.00030 -0.00016 3.17435 R14 2.70659 0.00014 0.00027 0.00041 0.00065 2.70724 R15 2.76880 -0.00019 -0.00007 -0.00040 -0.00047 2.76833 R16 3.47951 -0.00001 0.00049 0.00033 0.00084 3.48035 R17 2.09545 0.00000 0.00015 -0.00020 -0.00005 2.09540 R18 2.09212 -0.00001 0.00003 -0.00015 -0.00011 2.09201 R19 2.10167 0.00029 -0.00017 0.00076 0.00059 2.10226 R20 2.09051 -0.00012 0.00007 -0.00036 -0.00028 2.09023 A1 2.09811 -0.00001 -0.00006 0.00011 0.00005 2.09816 A2 2.09194 0.00002 -0.00006 0.00014 0.00008 2.09202 A3 2.09314 -0.00001 0.00012 -0.00025 -0.00013 2.09301 A4 2.09970 0.00001 -0.00004 -0.00019 -0.00021 2.09949 A5 2.08949 0.00002 -0.00008 0.00032 0.00022 2.08971 A6 2.09396 -0.00003 0.00012 -0.00013 -0.00001 2.09395 A7 2.08207 0.00005 0.00013 0.00014 0.00027 2.08234 A8 2.09613 0.00000 -0.00009 0.00093 0.00079 2.09692 A9 2.10458 -0.00006 -0.00008 -0.00106 -0.00108 2.10350 A10 2.09516 -0.00002 -0.00002 0.00003 0.00000 2.09516 A11 2.08073 0.00002 -0.00013 -0.00053 -0.00060 2.08013 A12 2.10667 0.00000 0.00013 0.00048 0.00056 2.10723 A13 2.09851 -0.00001 0.00000 -0.00018 -0.00016 2.09835 A14 2.09354 -0.00001 0.00002 -0.00002 0.00000 2.09353 A15 2.09114 0.00002 -0.00003 0.00020 0.00016 2.09130 A16 2.09264 -0.00002 -0.00004 0.00009 0.00005 2.09269 A17 2.09562 -0.00001 0.00008 -0.00022 -0.00014 2.09548 A18 2.09491 0.00003 -0.00004 0.00013 0.00009 2.09500 A19 2.08424 0.00002 -0.00039 -0.00004 -0.00035 2.08390 A20 1.90901 0.00024 0.00006 0.00154 0.00153 1.91054 A21 1.77760 -0.00008 -0.00006 -0.00106 -0.00099 1.77661 A22 1.90237 -0.00003 0.00013 -0.00107 -0.00088 1.90149 A23 1.97697 0.00004 -0.00025 0.00069 0.00041 1.97738 A24 1.96401 0.00005 0.00026 0.00038 0.00064 1.96465 A25 1.79420 0.00003 0.00008 0.00029 0.00035 1.79456 A26 1.91567 -0.00004 -0.00020 -0.00010 -0.00033 1.91534 A27 1.90274 -0.00005 -0.00003 -0.00022 -0.00025 1.90249 A28 1.98068 0.00013 -0.00051 -0.00035 -0.00077 1.97991 A29 1.91925 -0.00008 -0.00016 -0.00036 -0.00054 1.91870 A30 1.96060 0.00002 0.00027 0.00106 0.00132 1.96192 A31 1.89599 -0.00002 0.00040 -0.00050 -0.00010 1.89589 A32 1.87114 -0.00006 -0.00012 0.00044 0.00026 1.87140 A33 1.82883 0.00000 0.00017 -0.00032 -0.00013 1.82869 A34 3.68661 0.00016 0.00000 0.00047 0.00054 3.68715 A35 4.38346 0.00002 0.00046 0.00021 0.00067 4.38414 D1 0.00405 0.00000 -0.00024 0.00030 0.00006 0.00411 D2 3.13674 0.00001 -0.00008 0.00036 0.00028 3.13703 D3 -3.13576 -0.00001 -0.00054 0.00027 -0.00027 -3.13603 D4 -0.00307 0.00000 -0.00038 0.00033 -0.00005 -0.00311 D5 0.01103 -0.00001 0.00014 0.00001 0.00014 0.01117 D6 -3.13620 -0.00001 -0.00014 0.00005 -0.00008 -3.13628 D7 -3.13234 0.00000 0.00044 0.00004 0.00047 -3.13187 D8 0.00361 0.00000 0.00016 0.00008 0.00024 0.00386 D9 -0.01695 0.00001 0.00002 -0.00024 -0.00021 -0.01716 D10 3.09422 0.00000 -0.00145 0.00032 -0.00112 3.09309 D11 3.13357 0.00000 -0.00014 -0.00031 -0.00044 3.13313 D12 -0.03845 -0.00001 -0.00161 0.00025 -0.00135 -0.03981 D13 0.01491 -0.00002 0.00030 -0.00012 0.00017 0.01508 D14 -3.08888 -0.00002 0.00102 0.00038 0.00137 -3.08751 D15 -3.09610 -0.00001 0.00178 -0.00072 0.00105 -3.09505 D16 0.08329 -0.00001 0.00250 -0.00022 0.00225 0.08554 D17 2.46598 -0.00001 -0.00014 -0.00434 -0.00454 2.46144 D18 -1.68963 0.00000 -0.00012 -0.00549 -0.00561 -1.69524 D19 0.33984 -0.00005 0.00017 -0.00546 -0.00532 0.33452 D20 -0.70644 -0.00002 -0.00163 -0.00375 -0.00544 -0.71188 D21 1.42114 -0.00001 -0.00160 -0.00490 -0.00651 1.41463 D22 -2.83258 -0.00005 -0.00132 -0.00487 -0.00622 -2.83880 D23 0.00000 0.00001 -0.00040 0.00042 0.00003 0.00003 D24 -3.14018 0.00003 0.00021 0.00062 0.00083 -3.13935 D25 3.10322 0.00001 -0.00113 -0.00010 -0.00122 3.10201 D26 -0.03696 0.00003 -0.00052 0.00009 -0.00041 -0.03737 D27 0.83985 -0.00004 -0.00134 0.00268 0.00135 0.84119 D28 2.82560 0.00000 -0.00131 0.00276 0.00146 2.82706 D29 -1.28944 0.00001 -0.00134 0.00331 0.00196 -1.28748 D30 -2.26369 -0.00003 -0.00061 0.00319 0.00257 -2.26112 D31 -0.27795 0.00000 -0.00058 0.00327 0.00268 -0.27526 D32 1.89021 0.00001 -0.00062 0.00382 0.00318 1.89339 D33 -0.01303 0.00000 0.00018 -0.00037 -0.00018 -0.01322 D34 3.13419 0.00001 0.00046 -0.00041 0.00004 3.13424 D35 3.12715 -0.00001 -0.00043 -0.00057 -0.00099 3.12616 D36 -0.00881 -0.00001 -0.00015 -0.00061 -0.00076 -0.00957 D37 -1.43734 0.00008 0.00107 -0.00156 -0.00049 -1.43783 D38 0.46238 0.00006 0.00061 -0.00176 -0.00116 0.46122 D39 -1.10035 -0.00002 -0.00017 -0.00150 -0.00171 -1.10206 D40 3.08066 -0.00006 0.00002 -0.00195 -0.00196 3.07870 D41 1.05792 -0.00001 0.00011 -0.00180 -0.00171 1.05621 D42 0.41659 -0.00001 0.00012 0.00431 0.00442 0.42101 D43 -1.72389 0.00003 0.00038 0.00537 0.00572 -1.71817 D44 2.59184 0.00006 0.00005 0.00576 0.00579 2.59763 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.014448 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-1.521436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009095 -1.232887 -0.233404 2 6 0 -3.616954 -1.176861 -0.151175 3 6 0 -2.964292 0.059895 -0.011720 4 6 0 -3.728385 1.242727 0.023131 5 6 0 -5.124970 1.178200 -0.062454 6 6 0 -5.765514 -0.056598 -0.182483 7 1 0 -5.508042 -2.195671 -0.336180 8 1 0 -3.036652 -2.096913 -0.187302 9 1 0 -5.714363 2.094176 -0.037458 10 1 0 -6.851305 -0.103584 -0.241851 11 8 0 -1.983274 2.600147 -0.882056 12 16 0 -0.709263 1.511022 -0.770653 13 8 0 0.283681 2.016846 0.180263 14 6 0 -3.024307 2.567636 0.101589 15 1 0 -3.666052 3.423261 -0.190964 16 1 0 -2.597645 2.763271 1.104201 17 6 0 -1.489078 0.111190 0.137255 18 1 0 -1.219118 0.191349 1.213491 19 1 0 -0.997799 -0.817585 -0.208408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395692 0.000000 3 C 2.429330 1.405339 0.000000 4 C 2.799053 2.428416 1.408597 0.000000 5 C 2.419915 2.797908 2.433456 1.400693 0.000000 6 C 1.399435 2.423278 2.808839 2.424958 1.396220 7 H 1.089249 2.156018 3.415189 3.888299 3.406563 8 H 2.153879 1.088372 2.165153 3.417013 3.886261 9 H 3.406633 3.887382 3.420797 2.161654 1.089505 10 H 2.160819 3.408984 3.897250 3.411071 2.157634 11 O 4.926306 4.179579 2.858804 2.389008 3.544564 12 S 5.128960 4.007884 2.786917 3.133236 4.484505 13 O 6.224577 5.052185 3.796821 4.089086 5.478663 14 C 4.300648 3.799523 2.511017 1.502419 2.523931 15 H 4.846162 4.600556 3.440470 2.191906 2.680533 16 H 4.855260 4.259060 2.947533 2.181590 3.203265 17 C 3.786086 2.504022 1.483604 2.511552 3.794483 18 H 4.299521 3.079599 2.136365 2.969642 4.225824 19 H 4.032815 2.644301 2.162349 3.428498 4.586720 6 7 8 9 10 6 C 0.000000 7 H 2.159988 0.000000 8 H 3.407286 2.477839 0.000000 9 H 2.156265 4.305182 4.975723 0.000000 10 H 1.088427 2.487988 4.304407 2.482853 0.000000 11 O 4.674723 5.976775 4.863606 3.858805 5.605154 12 S 5.326261 6.079196 4.332925 5.092020 6.372697 13 O 6.404961 7.180256 5.299314 6.002493 7.455363 14 C 3.805459 5.389775 4.673503 2.734941 4.679667 15 H 4.064140 5.914932 5.555942 2.446551 4.752585 16 H 4.431999 5.927581 5.047980 3.386001 5.303238 17 C 4.291654 4.658092 2.715887 4.670738 5.379901 18 H 4.762346 5.147253 3.240648 5.039132 5.824649 19 H 4.828135 4.717811 2.407083 5.545589 5.896987 11 12 13 14 15 11 O 0.000000 12 S 1.679794 0.000000 13 O 2.570574 1.464936 0.000000 14 C 1.432607 2.690105 3.354452 0.000000 15 H 1.996714 3.568655 4.209063 1.108837 0.000000 16 H 2.085492 2.940951 3.116546 1.107043 1.804033 17 C 2.734617 1.841722 2.603084 2.896951 3.977029 18 H 3.282918 2.436866 2.580388 3.184614 4.290132 19 H 3.620201 2.412838 3.134845 3.957594 5.010455 16 17 18 19 16 H 0.000000 17 C 3.032728 0.000000 18 H 2.920113 1.112469 0.000000 19 H 4.135817 1.106102 1.757477 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 -2.997537 -0.931441 -0.163655 2 6 0 -1.724419 -1.489960 -0.040436 3 6 0 -0.605325 -0.665101 0.165025 4 6 0 -0.779632 0.731412 0.224309 5 6 0 -2.060305 1.284297 0.097283 6 6 0 -3.168465 0.455474 -0.088358 7 1 0 -3.860752 -1.577688 -0.317566 8 1 0 -1.601084 -2.569895 -0.095950 9 1 0 -2.193122 2.364782 0.141268 10 1 0 -4.163055 0.888022 -0.179829 11 8 0 1.418501 1.212160 -0.578468 12 16 0 2.086079 -0.325724 -0.473781 13 8 0 3.159234 -0.325233 0.523403 14 6 0 0.426614 1.614541 0.373695 15 1 0 0.233809 2.670767 0.096691 16 1 0 0.853323 1.581736 1.394668 17 6 0 0.737653 -1.265616 0.357053 18 1 0 0.970093 -1.335647 1.442711 19 1 0 0.790133 -2.307554 -0.010470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252351 0.6886408 0.5673569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0972685616 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 0.000088 -0.000053 -0.000091 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) = -0.789671413830E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9977 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 0.000056690 -0.000003265 -0.000004512 2 6 -0.000065515 -0.000013401 -0.000011198 3 6 0.000017444 -0.000041451 0.000059115 4 6 0.000117786 0.000061370 -0.000000710 5 6 -0.000059052 -0.000034280 -0.000014421 6 6 0.000014239 0.000047687 0.000011444 7 1 -0.000017197 0.000002726 0.000006974 8 1 0.000009794 0.000014391 0.000004657 9 1 0.000009449 0.000000819 -0.000005858 10 1 -0.000004413 -0.000015893 -0.000005723 11 8 0.000082067 -0.000181895 -0.000050474 12 16 -0.000113276 0.000129606 0.000127435 13 8 0.000033579 -0.000057774 -0.000012129 14 6 -0.000120765 -0.000003762 0.000022196 15 1 0.000029987 0.000003617 0.000024848 16 1 -0.000006606 0.000006643 -0.000005531 17 6 0.000010543 -0.000006384 -0.000358526 18 1 0.000048524 0.000022884 0.000148958 19 1 -0.000043276 0.000068361 0.000063456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358526 RMS 0.000074162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157531 RMS 0.000033018 Search for a local minimum. Step number 33 out of a maximum of 109 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 27 28 29 30 31 32 33 DE= -1.43D-06 DEPred=-1.52D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.2855D+00 5.6070D-02 Trust test= 9.38D-01 RLast= 1.87D-02 DXMaxT set to 7.64D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00539 0.00768 0.01845 0.01941 Eigenvalues --- 0.01957 0.02039 0.02122 0.02171 0.02230 Eigenvalues --- 0.02309 0.04726 0.06432 0.07095 0.08070 Eigenvalues --- 0.09779 0.10665 0.11255 0.12229 0.12544 Eigenvalues --- 0.13758 0.15988 0.15998 0.16003 0.16047 Eigenvalues --- 0.17462 0.18993 0.21999 0.22617 0.23364 Eigenvalues --- 0.24701 0.25620 0.33513 0.33673 0.33676 Eigenvalues --- 0.33717 0.34063 0.36824 0.37146 0.37556 Eigenvalues --- 0.38889 0.39617 0.40174 0.41901 0.43830 Eigenvalues --- 0.44219 0.46169 0.48148 0.51056 0.64759 Eigenvalues --- 0.80754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.10121697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15139 -0.10950 -0.10845 0.07409 -0.00754 Iteration 1 RMS(Cart)= 0.00124441 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 -0.00004 -0.00003 -0.00009 -0.00012 2.63735 R2 2.64455 0.00000 0.00004 0.00004 0.00008 2.64463 R3 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R4 2.65571 0.00001 0.00003 0.00007 0.00010 2.65580 R5 2.05672 -0.00001 -0.00002 0.00000 -0.00003 2.05670 R6 2.66186 -0.00001 0.00002 -0.00013 -0.00011 2.66175 R7 2.80361 -0.00002 -0.00004 -0.00008 -0.00013 2.80348 R8 2.64693 0.00004 0.00005 0.00014 0.00019 2.64711 R9 2.83916 -0.00007 -0.00004 -0.00012 -0.00016 2.83900 R10 2.63847 -0.00003 -0.00003 -0.00007 -0.00010 2.63837 R11 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05683 0.00001 0.00000 0.00002 0.00002 2.05685 R13 3.17435 -0.00011 0.00027 -0.00064 -0.00037 3.17398 R14 2.70724 0.00003 0.00010 0.00003 0.00013 2.70737 R15 2.76833 -0.00001 -0.00011 -0.00007 -0.00018 2.76814 R16 3.48035 -0.00009 -0.00012 0.00033 0.00020 3.48055 R17 2.09540 -0.00002 -0.00005 -0.00001 -0.00006 2.09534 R18 2.09201 -0.00001 -0.00005 0.00003 -0.00002 2.09199 R19 2.10226 0.00016 0.00017 0.00035 0.00051 2.10277 R20 2.09023 -0.00010 -0.00003 -0.00027 -0.00031 2.08992 A1 2.09816 0.00001 0.00001 -0.00004 -0.00003 2.09813 A2 2.09202 0.00001 0.00003 0.00012 0.00015 2.09217 A3 2.09301 -0.00002 -0.00004 -0.00008 -0.00012 2.09288 A4 2.09949 0.00000 -0.00002 0.00010 0.00008 2.09957 A5 2.08971 0.00001 0.00004 0.00006 0.00010 2.08981 A6 2.09395 -0.00002 -0.00002 -0.00016 -0.00018 2.09377 A7 2.08234 0.00000 0.00001 -0.00003 -0.00002 2.08232 A8 2.09692 0.00003 0.00001 -0.00022 -0.00020 2.09671 A9 2.10350 -0.00003 -0.00003 0.00025 0.00022 2.10372 A10 2.09516 -0.00001 -0.00001 -0.00005 -0.00007 2.09509 A11 2.08013 0.00002 0.00004 0.00038 0.00042 2.08055 A12 2.10723 -0.00001 -0.00003 -0.00032 -0.00035 2.10688 A13 2.09835 0.00000 -0.00001 0.00008 0.00007 2.09842 A14 2.09353 -0.00001 -0.00002 -0.00010 -0.00012 2.09342 A15 2.09130 0.00001 0.00003 0.00002 0.00005 2.09135 A16 2.09269 0.00000 0.00001 -0.00004 -0.00004 2.09265 A17 2.09548 -0.00002 -0.00003 -0.00009 -0.00012 2.09536 A18 2.09500 0.00002 0.00003 0.00013 0.00015 2.09516 A19 2.08390 0.00005 -0.00022 0.00033 0.00010 2.08399 A20 1.91054 0.00011 0.00020 0.00046 0.00066 1.91121 A21 1.77661 -0.00003 -0.00016 0.00001 -0.00016 1.77645 A22 1.90149 -0.00003 -0.00019 0.00003 -0.00017 1.90132 A23 1.97738 0.00003 0.00008 0.00017 0.00025 1.97763 A24 1.96465 0.00001 0.00012 0.00006 0.00018 1.96482 A25 1.79456 0.00002 0.00002 -0.00002 0.00000 1.79456 A26 1.91534 -0.00001 -0.00002 -0.00011 -0.00013 1.91521 A27 1.90249 -0.00002 -0.00002 -0.00014 -0.00016 1.90232 A28 1.97991 0.00004 0.00022 0.00047 0.00068 1.98060 A29 1.91870 -0.00001 -0.00025 -0.00012 -0.00038 1.91833 A30 1.96192 -0.00001 0.00014 -0.00006 0.00009 1.96201 A31 1.89589 -0.00003 -0.00006 -0.00044 -0.00050 1.89539 A32 1.87140 0.00001 -0.00001 0.00009 0.00008 1.87148 A33 1.82869 -0.00001 -0.00005 0.00001 -0.00004 1.82865 A34 3.68715 0.00008 0.00004 0.00047 0.00051 3.68766 A35 4.38414 -0.00001 0.00001 -0.00008 -0.00007 4.38407 D1 0.00411 0.00000 0.00002 0.00011 0.00013 0.00424 D2 3.13703 0.00001 0.00005 0.00002 0.00007 3.13709 D3 -3.13603 0.00000 0.00001 0.00012 0.00013 -3.13590 D4 -0.00311 0.00001 0.00004 0.00003 0.00007 -0.00305 D5 0.01117 -0.00001 0.00019 -0.00026 -0.00008 0.01110 D6 -3.13628 -0.00001 0.00021 -0.00030 -0.00009 -3.13638 D7 -3.13187 0.00000 0.00020 -0.00027 -0.00008 -3.13195 D8 0.00386 0.00000 0.00021 -0.00031 -0.00010 0.00376 D9 -0.01716 0.00001 -0.00023 0.00020 -0.00003 -0.01719 D10 3.09309 0.00002 -0.00035 0.00023 -0.00012 3.09297 D11 3.13313 0.00000 -0.00026 0.00029 0.00003 3.13316 D12 -0.03981 0.00002 -0.00038 0.00032 -0.00006 -0.03986 D13 0.01508 -0.00002 0.00023 -0.00036 -0.00012 0.01496 D14 -3.08751 -0.00002 0.00042 -0.00048 -0.00006 -3.08757 D15 -3.09505 -0.00003 0.00035 -0.00038 -0.00003 -3.09507 D16 0.08554 -0.00003 0.00054 -0.00050 0.00004 0.08558 D17 2.46144 0.00000 0.00017 0.00195 0.00213 2.46356 D18 -1.69524 -0.00001 0.00006 0.00162 0.00168 -1.69356 D19 0.33452 -0.00003 -0.00008 0.00152 0.00144 0.33596 D20 -0.71188 0.00002 0.00005 0.00198 0.00203 -0.70985 D21 1.41463 0.00000 -0.00007 0.00165 0.00158 1.41621 D22 -2.83880 -0.00002 -0.00021 0.00155 0.00135 -2.83745 D23 0.00003 0.00001 -0.00003 0.00021 0.00018 0.00021 D24 -3.13935 0.00001 0.00003 0.00029 0.00032 -3.13903 D25 3.10201 0.00002 -0.00021 0.00035 0.00013 3.10214 D26 -0.03737 0.00001 -0.00016 0.00042 0.00027 -0.03710 D27 0.84119 -0.00003 -0.00028 -0.00078 -0.00106 0.84014 D28 2.82706 -0.00001 -0.00033 -0.00069 -0.00102 2.82604 D29 -1.28748 -0.00001 -0.00020 -0.00070 -0.00090 -1.28838 D30 -2.26112 -0.00003 -0.00009 -0.00091 -0.00100 -2.26212 D31 -0.27526 -0.00001 -0.00014 -0.00082 -0.00096 -0.27622 D32 1.89339 -0.00001 -0.00001 -0.00083 -0.00084 1.89255 D33 -0.01322 0.00000 -0.00018 0.00010 -0.00008 -0.01330 D34 3.13424 0.00000 -0.00020 0.00014 -0.00006 3.13417 D35 3.12616 0.00000 -0.00024 0.00002 -0.00022 3.12595 D36 -0.00957 0.00000 -0.00026 0.00006 -0.00020 -0.00977 D37 -1.43783 0.00001 0.00135 0.00129 0.00265 -1.43518 D38 0.46122 0.00002 0.00134 0.00138 0.00272 0.46394 D39 -1.10206 0.00000 -0.00087 0.00001 -0.00086 -1.10292 D40 3.07870 -0.00003 -0.00088 -0.00019 -0.00107 3.07763 D41 1.05621 -0.00002 -0.00086 0.00003 -0.00083 1.05538 D42 0.42101 -0.00001 -0.00093 -0.00214 -0.00307 0.41794 D43 -1.71817 -0.00001 -0.00070 -0.00198 -0.00268 -1.72086 D44 2.59763 0.00001 -0.00060 -0.00183 -0.00244 2.59520 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-2.918269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009138 -1.232904 -0.232795 2 6 0 -3.617022 -1.176878 -0.151251 3 6 0 -2.964164 0.059884 -0.012261 4 6 0 -3.728129 1.242723 0.022775 5 6 0 -5.124843 1.178190 -0.062321 6 6 0 -5.765510 -0.056538 -0.181811 7 1 0 -5.508297 -2.195641 -0.335086 8 1 0 -3.036662 -2.096874 -0.187471 9 1 0 -5.714097 2.094254 -0.037473 10 1 0 -6.851332 -0.103619 -0.240743 11 8 0 -1.982971 2.599806 -0.882421 12 16 0 -0.708255 1.512011 -0.769068 13 8 0 0.282617 2.017332 0.184123 14 6 0 -3.024520 2.567811 0.100798 15 1 0 -3.666142 3.423221 -0.192532 16 1 0 -2.598254 2.764285 1.103404 17 6 0 -1.488942 0.110760 0.136115 18 1 0 -1.218825 0.189273 1.212713 19 1 0 -0.997944 -0.817477 -0.210874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395628 0.000000 3 C 2.429374 1.405390 0.000000 4 C 2.799113 2.428394 1.408537 0.000000 5 C 2.419881 2.797817 2.433444 1.400791 0.000000 6 C 1.399477 2.423241 2.808886 2.425047 1.396167 7 H 1.089258 2.156060 3.415292 3.888368 3.406489 8 H 2.153872 1.088358 2.165078 3.416905 3.886156 9 H 3.406626 3.887284 3.420735 2.161667 1.089501 10 H 2.160793 3.408909 3.897309 3.411228 2.157691 11 O 4.926396 4.179482 2.858517 2.388856 3.544703 12 S 5.130278 4.009083 2.787571 3.133556 4.485218 13 O 6.224190 5.051993 3.796282 4.088048 5.477730 14 C 4.300631 3.799642 2.511199 1.502335 2.523690 15 H 4.846108 4.600546 3.440538 2.191978 2.680472 16 H 4.855442 4.259672 2.948285 2.181634 3.202853 17 C 3.785936 2.503859 1.483537 2.511602 3.794544 18 H 4.298669 3.078655 2.136238 2.970238 4.226186 19 H 4.032709 2.644294 2.162228 3.428254 4.586507 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.407289 2.478009 0.000000 9 H 2.156243 4.305128 4.975612 0.000000 10 H 1.088439 2.487810 4.304372 2.482996 0.000000 11 O 4.674892 5.976940 4.863335 3.858863 5.605461 12 S 5.327386 6.080742 4.334027 5.092416 6.373914 13 O 6.404271 7.180070 5.299282 6.001300 7.454675 14 C 3.805272 5.389769 4.673600 2.734447 4.679495 15 H 4.064010 5.914851 5.555872 2.446286 4.752511 16 H 4.431741 5.927771 5.048705 3.385117 5.302855 17 C 4.291631 4.657975 2.715473 4.670794 5.379889 18 H 4.762086 5.146170 3.239061 5.039781 5.824385 19 H 4.827997 4.717844 2.407026 5.545299 5.896833 11 12 13 14 15 11 O 0.000000 12 S 1.679598 0.000000 13 O 2.570930 1.464838 0.000000 14 C 1.432678 2.690068 3.353674 0.000000 15 H 1.996753 3.568502 4.208454 1.108804 0.000000 16 H 2.085456 2.940483 3.114873 1.107034 1.803893 17 C 2.734380 1.841829 2.603026 2.897645 3.977512 18 H 3.283927 2.436755 2.579559 3.186586 4.292142 19 H 3.619264 2.412885 3.135602 3.957818 5.010302 16 17 18 19 16 H 0.000000 17 C 3.034373 0.000000 18 H 2.923262 1.112740 0.000000 19 H 4.137310 1.105940 1.757536 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 -2.997920 -0.931181 -0.162935 2 6 0 -1.724822 -1.489835 -0.040843 3 6 0 -0.605389 -0.665205 0.164036 4 6 0 -0.779423 0.731260 0.223837 5 6 0 -2.060208 1.284348 0.097739 6 6 0 -3.168606 0.455784 -0.087247 7 1 0 -3.861433 -1.577182 -0.316273 8 1 0 -1.601536 -2.569744 -0.096696 9 1 0 -2.192729 2.364859 0.141835 10 1 0 -4.163262 0.888374 -0.177942 11 8 0 1.418451 1.211615 -0.579432 12 16 0 2.087023 -0.325518 -0.473210 13 8 0 3.158258 -0.324943 0.525893 14 6 0 0.426630 1.614606 0.372649 15 1 0 0.233916 2.670679 0.095128 16 1 0 0.853609 1.582477 1.393521 17 6 0 0.737423 -1.266269 0.354982 18 1 0 0.969547 -1.338101 1.440868 19 1 0 0.789735 -2.307500 -0.014078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253518 0.6885760 0.5673134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0972541436 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 -0.000021 0.000027 0.000024 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) = -0.789675542541E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9977 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 0.000032065 -0.000000556 -0.000005130 2 6 -0.000046924 -0.000016483 -0.000005564 3 6 0.000003231 -0.000023178 0.000037392 4 6 0.000006559 0.000050828 -0.000006050 5 6 -0.000028746 -0.000029603 -0.000019688 6 6 0.000012944 0.000035949 0.000009733 7 1 -0.000004558 0.000001988 0.000005225 8 1 0.000005811 -0.000000293 0.000001256 9 1 0.000003499 -0.000000551 0.000002516 10 1 0.000002879 -0.000003850 -0.000004096 11 8 0.000080893 -0.000122635 -0.000037409 12 16 -0.000197447 0.000014968 0.000044826 13 8 0.000071964 -0.000010626 0.000050508 14 6 -0.000036329 -0.000001256 0.000010171 15 1 0.000010994 0.000000005 0.000013440 16 1 -0.000009672 -0.000004027 0.000007722 17 6 0.000081594 0.000085679 -0.000185235 18 1 0.000027730 0.000007159 0.000051316 19 1 -0.000016486 0.000016482 0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197447 RMS 0.000049391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126647 RMS 0.000023850 Search for a local minimum. Step number 34 out of a maximum of 109 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 27 28 29 30 31 32 33 34 DE= -4.13D-07 DEPred=-2.92D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.15D-03 DXMaxT set to 7.64D-01 ITU= 0 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00529 0.00826 0.01849 0.01953 Eigenvalues --- 0.01961 0.02038 0.02123 0.02175 0.02229 Eigenvalues --- 0.02298 0.04277 0.06486 0.06997 0.07889 Eigenvalues --- 0.08377 0.10404 0.11059 0.12240 0.12581 Eigenvalues --- 0.13649 0.15953 0.15999 0.16002 0.16034 Eigenvalues --- 0.17641 0.18952 0.21999 0.22611 0.23217 Eigenvalues --- 0.24649 0.25775 0.31562 0.33653 0.33677 Eigenvalues --- 0.33690 0.33723 0.36303 0.37151 0.37526 Eigenvalues --- 0.38853 0.39602 0.40273 0.41743 0.43154 Eigenvalues --- 0.44318 0.46192 0.48347 0.51086 0.62825 Eigenvalues --- 0.84086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.03099157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56091 -0.53426 -0.05005 0.02632 -0.00292 Iteration 1 RMS(Cart)= 0.00043016 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00002 -0.00005 -0.00006 -0.00011 2.63724 R2 2.64463 0.00001 0.00003 0.00005 0.00008 2.64470 R3 2.05840 0.00000 0.00001 0.00000 0.00001 2.05841 R4 2.65580 0.00002 0.00003 0.00008 0.00011 2.65591 R5 2.05670 0.00000 -0.00002 0.00003 0.00001 2.05671 R6 2.66175 0.00002 -0.00001 0.00007 0.00006 2.66181 R7 2.80348 0.00002 -0.00005 0.00004 -0.00001 2.80347 R8 2.64711 0.00001 0.00010 0.00000 0.00010 2.64721 R9 2.83900 -0.00004 -0.00011 -0.00005 -0.00017 2.83884 R10 2.63837 -0.00003 -0.00004 -0.00009 -0.00012 2.63825 R11 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R12 2.05685 0.00000 0.00002 -0.00001 0.00000 2.05686 R13 3.17398 -0.00010 -0.00021 -0.00004 -0.00025 3.17373 R14 2.70737 0.00002 0.00005 0.00009 0.00014 2.70751 R15 2.76814 0.00008 -0.00010 0.00011 0.00001 2.76815 R16 3.48055 -0.00013 0.00002 -0.00020 -0.00018 3.48037 R17 2.09534 -0.00001 -0.00003 -0.00007 -0.00010 2.09524 R18 2.09199 0.00000 -0.00003 0.00002 -0.00001 2.09198 R19 2.10277 0.00006 0.00031 0.00006 0.00037 2.10315 R20 2.08992 -0.00003 -0.00020 -0.00001 -0.00021 2.08971 A1 2.09813 0.00001 -0.00001 0.00003 0.00002 2.09815 A2 2.09217 0.00000 0.00008 0.00000 0.00008 2.09225 A3 2.09288 -0.00001 -0.00007 -0.00003 -0.00010 2.09278 A4 2.09957 0.00000 0.00004 -0.00003 0.00002 2.09959 A5 2.08981 0.00001 0.00007 0.00003 0.00009 2.08990 A6 2.09377 0.00000 -0.00011 0.00000 -0.00011 2.09367 A7 2.08232 -0.00001 -0.00001 -0.00003 -0.00004 2.08228 A8 2.09671 0.00002 -0.00004 0.00007 0.00002 2.09674 A9 2.10372 -0.00001 0.00005 -0.00003 0.00003 2.10375 A10 2.09509 0.00000 -0.00004 0.00003 -0.00001 2.09508 A11 2.08055 -0.00002 0.00022 -0.00014 0.00008 2.08063 A12 2.10688 0.00001 -0.00018 0.00012 -0.00007 2.10681 A13 2.09842 0.00000 0.00003 -0.00002 0.00001 2.09843 A14 2.09342 0.00000 -0.00006 -0.00001 -0.00007 2.09334 A15 2.09135 0.00000 0.00003 0.00003 0.00006 2.09141 A16 2.09265 0.00001 -0.00001 0.00003 0.00001 2.09266 A17 2.09536 -0.00001 -0.00007 -0.00002 -0.00010 2.09527 A18 2.09516 0.00000 0.00009 0.00000 0.00008 2.09524 A19 2.08399 0.00003 0.00028 -0.00020 0.00007 2.08407 A20 1.91121 0.00005 0.00045 0.00014 0.00059 1.91180 A21 1.77645 0.00001 -0.00014 0.00002 -0.00012 1.77633 A22 1.90132 -0.00001 -0.00005 -0.00021 -0.00026 1.90106 A23 1.97763 0.00001 0.00014 0.00020 0.00034 1.97797 A24 1.96482 0.00000 0.00008 -0.00016 -0.00009 1.96474 A25 1.79456 0.00001 -0.00004 0.00006 0.00002 1.79458 A26 1.91521 0.00000 -0.00006 0.00016 0.00011 1.91532 A27 1.90232 -0.00001 -0.00008 -0.00004 -0.00012 1.90220 A28 1.98060 0.00001 0.00032 0.00006 0.00038 1.98098 A29 1.91833 0.00001 -0.00018 0.00011 -0.00008 1.91825 A30 1.96201 -0.00001 0.00006 -0.00005 0.00001 1.96202 A31 1.89539 -0.00002 -0.00031 -0.00006 -0.00038 1.89501 A32 1.87148 0.00001 0.00017 0.00004 0.00021 1.87169 A33 1.82865 -0.00001 -0.00009 -0.00011 -0.00021 1.82845 A34 3.68766 0.00006 0.00031 0.00016 0.00046 3.68812 A35 4.38407 0.00001 -0.00004 0.00015 0.00011 4.38417 D1 0.00424 0.00000 0.00008 0.00004 0.00012 0.00436 D2 3.13709 0.00001 0.00006 0.00014 0.00020 3.13729 D3 -3.13590 0.00000 0.00007 0.00007 0.00013 -3.13577 D4 -0.00305 0.00000 0.00004 0.00017 0.00021 -0.00284 D5 0.01110 0.00000 -0.00004 -0.00008 -0.00012 0.01098 D6 -3.13638 0.00000 -0.00005 -0.00010 -0.00016 -3.13653 D7 -3.13195 0.00000 -0.00002 -0.00011 -0.00013 -3.13208 D8 0.00376 0.00000 -0.00004 -0.00013 -0.00017 0.00360 D9 -0.01719 0.00001 -0.00006 0.00015 0.00010 -0.01709 D10 3.09297 0.00002 -0.00001 0.00044 0.00043 3.09340 D11 3.13316 0.00000 -0.00003 0.00005 0.00002 3.13318 D12 -0.03986 0.00001 0.00002 0.00034 0.00036 -0.03951 D13 0.01496 -0.00001 -0.00001 -0.00030 -0.00032 0.01464 D14 -3.08757 -0.00001 0.00004 -0.00044 -0.00040 -3.08797 D15 -3.09507 -0.00002 -0.00006 -0.00059 -0.00065 -3.09573 D16 0.08558 -0.00002 -0.00001 -0.00073 -0.00074 0.08484 D17 2.46356 0.00000 0.00070 0.00003 0.00073 2.46429 D18 -1.69356 -0.00001 0.00038 0.00007 0.00046 -1.69310 D19 0.33596 -0.00002 0.00018 -0.00003 0.00016 0.33612 D20 -0.70985 0.00001 0.00075 0.00032 0.00107 -0.70878 D21 1.41621 0.00000 0.00043 0.00036 0.00080 1.41701 D22 -2.83745 -0.00001 0.00023 0.00026 0.00050 -2.83696 D23 0.00021 0.00001 0.00006 0.00026 0.00032 0.00053 D24 -3.13903 0.00000 0.00017 0.00014 0.00031 -3.13873 D25 3.10214 0.00001 0.00001 0.00040 0.00041 3.10255 D26 -0.03710 0.00000 0.00012 0.00028 0.00040 -0.03671 D27 0.84014 -0.00001 -0.00062 0.00082 0.00020 0.84034 D28 2.82604 0.00000 -0.00063 0.00088 0.00026 2.82629 D29 -1.28838 -0.00001 -0.00056 0.00086 0.00030 -1.28808 D30 -2.26212 -0.00002 -0.00057 0.00068 0.00011 -2.26201 D31 -0.27622 0.00000 -0.00057 0.00074 0.00017 -0.27605 D32 1.89255 -0.00001 -0.00051 0.00072 0.00021 1.89277 D33 -0.01330 0.00000 -0.00003 -0.00007 -0.00010 -0.01340 D34 3.13417 0.00000 -0.00002 -0.00005 -0.00007 3.13411 D35 3.12595 0.00001 -0.00014 0.00005 -0.00009 3.12586 D36 -0.00977 0.00000 -0.00012 0.00007 -0.00005 -0.00982 D37 -1.43518 0.00001 0.00074 0.00034 0.00108 -1.43410 D38 0.46394 0.00000 0.00078 0.00020 0.00097 0.46491 D39 -1.10292 -0.00001 -0.00002 -0.00056 -0.00057 -1.10349 D40 3.07763 -0.00002 -0.00013 -0.00073 -0.00086 3.07676 D41 1.05538 -0.00002 0.00001 -0.00079 -0.00078 1.05460 D42 0.41794 0.00000 -0.00101 -0.00007 -0.00107 0.41687 D43 -1.72086 -0.00001 -0.00076 -0.00020 -0.00096 -1.72181 D44 2.59520 0.00001 -0.00059 -0.00006 -0.00064 2.59456 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.423220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009147 -1.232924 -0.232437 2 6 0 -3.617084 -1.176925 -0.150963 3 6 0 -2.964135 0.059886 -0.012272 4 6 0 -3.728118 1.242756 0.022643 5 6 0 -5.124872 1.178205 -0.062658 6 6 0 -5.765515 -0.056490 -0.181837 7 1 0 -5.508431 -2.195640 -0.334366 8 1 0 -3.036664 -2.096895 -0.187059 9 1 0 -5.714054 2.094322 -0.038188 10 1 0 -6.851331 -0.103663 -0.240871 11 8 0 -1.983116 2.599689 -0.882469 12 16 0 -0.708108 1.512472 -0.768787 13 8 0 0.282460 2.017131 0.185078 14 6 0 -3.024669 2.567818 0.100860 15 1 0 -3.666049 3.423415 -0.192255 16 1 0 -2.598409 2.764072 1.103507 17 6 0 -1.488858 0.110794 0.135484 18 1 0 -1.218312 0.188877 1.212209 19 1 0 -0.998018 -0.817282 -0.211797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429383 1.405447 0.000000 4 C 2.799123 2.428441 1.408570 0.000000 5 C 2.419867 2.797832 2.433508 1.400844 0.000000 6 C 1.399517 2.423239 2.808919 2.425044 1.396102 7 H 1.089265 2.156064 3.415346 3.888385 3.406431 8 H 2.153878 1.088363 2.165067 3.416922 3.886177 9 H 3.406639 3.887295 3.420768 2.161667 1.089497 10 H 2.160774 3.408860 3.897344 3.411266 2.157685 11 O 4.926289 4.179446 2.858363 2.388625 3.544480 12 S 5.130672 4.009577 2.787827 3.133619 4.485327 13 O 6.224008 5.051867 3.796068 4.087882 5.477628 14 C 4.300567 3.799668 2.511212 1.502248 2.523612 15 H 4.846340 4.600786 3.440698 2.192101 2.680658 16 H 4.855139 4.259443 2.948107 2.181493 3.202801 17 C 3.785945 2.503921 1.483532 2.511645 3.794632 18 H 4.298714 3.078597 2.136326 2.970666 4.226733 19 H 4.032659 2.644343 2.162141 3.428144 4.586408 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407331 2.478121 0.000000 9 H 2.156218 4.305087 4.975628 0.000000 10 H 1.088442 2.487667 4.304364 2.483066 0.000000 11 O 4.674689 5.976910 4.863277 3.858510 5.605290 12 S 5.327618 6.081276 4.334525 5.092329 6.374148 13 O 6.404103 7.179950 5.299083 6.001165 7.454540 14 C 3.805148 5.389716 4.673606 2.734287 4.679416 15 H 4.064186 5.915095 5.556075 2.446333 4.752753 16 H 4.431506 5.927432 5.048428 3.385155 5.302697 17 C 4.291675 4.658043 2.715442 4.670849 5.379940 18 H 4.762418 5.146158 3.238689 5.040427 5.824768 19 H 4.827912 4.717915 2.407094 5.545140 5.896725 11 12 13 14 15 11 O 0.000000 12 S 1.679466 0.000000 13 O 2.571355 1.464843 0.000000 14 C 1.432754 2.690073 3.353722 0.000000 15 H 1.996793 3.568403 4.208412 1.108751 0.000000 16 H 2.085595 2.940276 3.114616 1.107030 1.803770 17 C 2.734066 1.841732 2.602719 2.897738 3.977566 18 H 3.283994 2.436506 2.578726 3.187066 4.292572 19 H 3.618828 2.412891 3.135448 3.957774 5.010218 16 17 18 19 16 H 0.000000 17 C 3.034478 0.000000 18 H 2.923716 1.112937 0.000000 19 H 4.137315 1.105827 1.757464 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 -2.997985 -0.931206 -0.162607 2 6 0 -1.724944 -1.489887 -0.040730 3 6 0 -0.605374 -0.665281 0.163886 4 6 0 -0.779388 0.731217 0.223743 5 6 0 -2.060210 1.284339 0.097581 6 6 0 -3.168605 0.455820 -0.087123 7 1 0 -3.861634 -1.577115 -0.315611 8 1 0 -1.601612 -2.569796 -0.096593 9 1 0 -2.192614 2.364871 0.141442 10 1 0 -4.163291 0.888347 -0.177813 11 8 0 1.418234 1.211576 -0.579527 12 16 0 2.087297 -0.325190 -0.473169 13 8 0 3.158002 -0.325224 0.526509 14 6 0 0.426521 1.614576 0.372776 15 1 0 0.234090 2.670741 0.095620 16 1 0 0.853458 1.582123 1.393651 17 6 0 0.737534 -1.266363 0.354062 18 1 0 0.969914 -1.338904 1.440048 19 1 0 0.789752 -2.307331 -0.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253684 0.6885655 0.5673055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0980936491 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 -0.000045 0.000004 -0.000006 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) = -0.789677223651E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9977 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 -0.000002316 0.000003729 -0.000000034 2 6 0.000004654 0.000011395 -0.000003579 3 6 -0.000031006 0.000016577 0.000005483 4 6 -0.000035660 -0.000023258 -0.000001836 5 6 0.000009735 -0.000004829 -0.000007291 6 6 0.000002016 -0.000004023 0.000000620 7 1 0.000002320 0.000000797 0.000002350 8 1 -0.000000331 -0.000001960 0.000002814 9 1 -0.000000361 0.000000106 0.000006139 10 1 0.000002515 0.000001448 -0.000003005 11 8 0.000080818 -0.000069611 -0.000005267 12 16 -0.000184799 -0.000011397 -0.000001157 13 8 0.000059359 0.000016406 0.000051375 14 6 0.000028439 0.000000416 -0.000006930 15 1 -0.000011151 0.000000242 0.000000509 16 1 0.000003679 0.000002162 0.000007233 17 6 0.000067943 0.000090178 -0.000032818 18 1 -0.000001675 -0.000005681 -0.000012917 19 1 0.000005823 -0.000022698 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184799 RMS 0.000035364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098692 RMS 0.000017078 Search for a local minimum. Step number 35 out of a maximum of 109 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 27 28 29 30 31 32 33 34 35 DE= -1.68D-07 DEPred=-1.42D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.65D-03 DXMaxT set to 7.64D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00595 0.00775 0.01850 0.01948 Eigenvalues --- 0.01960 0.02043 0.02122 0.02182 0.02229 Eigenvalues --- 0.02286 0.04067 0.06498 0.06779 0.07755 Eigenvalues --- 0.08311 0.10364 0.11107 0.11972 0.12495 Eigenvalues --- 0.13597 0.15940 0.16000 0.16003 0.16030 Eigenvalues --- 0.17513 0.19298 0.21999 0.22612 0.23393 Eigenvalues --- 0.24707 0.25772 0.30708 0.33642 0.33678 Eigenvalues --- 0.33695 0.33722 0.36020 0.37159 0.37420 Eigenvalues --- 0.38322 0.39613 0.40194 0.41691 0.42885 Eigenvalues --- 0.44283 0.46191 0.48161 0.50842 0.62875 Eigenvalues --- 0.82899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.75705594D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14285 -0.05802 -0.13073 0.04157 0.00433 Iteration 1 RMS(Cart)= 0.00031343 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 -0.00002 -0.00001 -0.00004 2.63721 R2 2.64470 -0.00001 0.00000 0.00002 0.00001 2.64472 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65591 -0.00001 0.00002 -0.00001 0.00001 2.65592 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66181 -0.00002 0.00001 -0.00005 -0.00004 2.66178 R7 2.80347 0.00002 0.00002 0.00001 0.00004 2.80351 R8 2.64721 -0.00001 0.00002 0.00000 0.00002 2.64724 R9 2.83884 0.00001 -0.00005 0.00003 -0.00002 2.83882 R10 2.63825 0.00000 -0.00003 0.00000 -0.00003 2.63822 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R13 3.17373 -0.00010 -0.00006 -0.00024 -0.00030 3.17343 R14 2.70751 0.00000 -0.00001 0.00001 0.00001 2.70752 R15 2.76815 0.00008 0.00001 0.00007 0.00008 2.76823 R16 3.48037 -0.00009 -0.00007 -0.00009 -0.00016 3.48021 R17 2.09524 0.00001 -0.00002 0.00002 0.00000 2.09524 R18 2.09198 0.00001 0.00000 0.00002 0.00002 2.09200 R19 2.10315 -0.00001 0.00007 0.00001 0.00008 2.10323 R20 2.08971 0.00002 -0.00005 0.00003 -0.00002 2.08969 A1 2.09815 0.00000 0.00000 0.00000 -0.00001 2.09815 A2 2.09225 0.00000 0.00002 0.00000 0.00002 2.09227 A3 2.09278 0.00000 -0.00002 0.00000 -0.00001 2.09276 A4 2.09959 0.00000 0.00002 0.00001 0.00003 2.09961 A5 2.08990 0.00000 0.00001 0.00000 0.00001 2.08991 A6 2.09367 0.00000 -0.00003 -0.00001 -0.00004 2.09363 A7 2.08228 0.00000 -0.00002 0.00000 -0.00002 2.08226 A8 2.09674 0.00000 -0.00004 -0.00004 -0.00008 2.09665 A9 2.10375 0.00000 0.00007 0.00004 0.00010 2.10385 A10 2.09508 0.00001 -0.00001 0.00001 0.00000 2.09508 A11 2.08063 -0.00003 0.00008 -0.00003 0.00005 2.08068 A12 2.10681 0.00002 -0.00007 0.00002 -0.00005 2.10676 A13 2.09843 0.00000 0.00002 0.00000 0.00001 2.09844 A14 2.09334 0.00000 -0.00002 -0.00001 -0.00003 2.09332 A15 2.09141 0.00000 0.00000 0.00001 0.00001 2.09142 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09527 0.00000 -0.00002 0.00000 -0.00002 2.09525 A18 2.09524 0.00000 0.00002 0.00001 0.00003 2.09527 A19 2.08407 0.00000 0.00008 0.00004 0.00012 2.08419 A20 1.91180 0.00001 0.00008 0.00007 0.00015 1.91194 A21 1.77633 0.00002 0.00001 0.00004 0.00005 1.77638 A22 1.90106 0.00000 0.00000 0.00004 0.00005 1.90111 A23 1.97797 -0.00001 0.00005 -0.00006 -0.00001 1.97796 A24 1.96474 0.00000 -0.00003 0.00003 0.00000 1.96474 A25 1.79458 0.00001 -0.00003 0.00003 0.00000 1.79458 A26 1.91532 -0.00001 0.00002 -0.00005 -0.00002 1.91530 A27 1.90220 0.00000 -0.00002 0.00000 -0.00002 1.90219 A28 1.98098 0.00000 0.00014 0.00001 0.00015 1.98113 A29 1.91825 0.00000 -0.00001 -0.00004 -0.00005 1.91819 A30 1.96202 0.00000 -0.00006 0.00001 -0.00005 1.96197 A31 1.89501 0.00000 -0.00010 0.00001 -0.00009 1.89493 A32 1.87169 0.00001 0.00005 0.00007 0.00011 1.87180 A33 1.82845 0.00000 -0.00004 -0.00005 -0.00009 1.82835 A34 3.68812 0.00003 0.00009 0.00011 0.00020 3.68832 A35 4.38417 0.00000 -0.00003 0.00001 -0.00001 4.38416 D1 0.00436 0.00000 0.00003 0.00000 0.00003 0.00439 D2 3.13729 0.00000 0.00002 -0.00004 -0.00001 3.13728 D3 -3.13577 0.00000 0.00004 0.00002 0.00006 -3.13570 D4 -0.00284 0.00000 0.00004 -0.00002 0.00002 -0.00282 D5 0.01098 0.00000 -0.00003 -0.00005 -0.00008 0.01090 D6 -3.13653 0.00000 -0.00002 -0.00004 -0.00007 -3.13660 D7 -3.13208 0.00000 -0.00004 -0.00006 -0.00011 -3.13219 D8 0.00360 0.00000 -0.00004 -0.00006 -0.00010 0.00350 D9 -0.01709 0.00000 0.00001 0.00003 0.00004 -0.01706 D10 3.09340 0.00000 0.00012 -0.00002 0.00010 3.09350 D11 3.13318 0.00000 0.00002 0.00007 0.00008 3.13326 D12 -0.03951 0.00000 0.00012 0.00002 0.00014 -0.03936 D13 0.01464 0.00000 -0.00005 -0.00001 -0.00006 0.01458 D14 -3.08797 0.00000 -0.00011 0.00003 -0.00008 -3.08805 D15 -3.09573 0.00000 -0.00016 0.00003 -0.00012 -3.09585 D16 0.08484 0.00000 -0.00022 0.00008 -0.00014 0.08470 D17 2.46429 0.00000 0.00043 0.00012 0.00054 2.46484 D18 -1.69310 0.00000 0.00039 0.00011 0.00050 -1.69260 D19 0.33612 0.00000 0.00030 0.00002 0.00032 0.33643 D20 -0.70878 0.00000 0.00053 0.00007 0.00060 -0.70818 D21 1.41701 0.00000 0.00050 0.00006 0.00056 1.41757 D22 -2.83696 0.00000 0.00041 -0.00003 0.00038 -2.83658 D23 0.00053 0.00000 0.00005 -0.00003 0.00002 0.00055 D24 -3.13873 0.00000 0.00002 -0.00006 -0.00004 -3.13877 D25 3.10255 0.00000 0.00012 -0.00008 0.00004 3.10259 D26 -0.03671 0.00000 0.00009 -0.00011 -0.00002 -0.03672 D27 0.84034 -0.00001 -0.00014 -0.00017 -0.00031 0.84003 D28 2.82629 0.00000 -0.00014 -0.00014 -0.00029 2.82601 D29 -1.28808 0.00000 -0.00015 -0.00017 -0.00032 -1.28839 D30 -2.26201 -0.00001 -0.00021 -0.00012 -0.00033 -2.26234 D31 -0.27605 0.00000 -0.00021 -0.00010 -0.00031 -0.27636 D32 1.89277 0.00000 -0.00022 -0.00012 -0.00034 1.89243 D33 -0.01340 0.00000 -0.00001 0.00006 0.00005 -0.01335 D34 3.13411 0.00000 -0.00002 0.00006 0.00004 3.13415 D35 3.12586 0.00000 0.00001 0.00009 0.00011 3.12597 D36 -0.00982 0.00000 0.00001 0.00009 0.00010 -0.00972 D37 -1.43410 0.00000 0.00027 0.00008 0.00035 -1.43376 D38 0.46491 0.00000 0.00029 0.00006 0.00036 0.46527 D39 -1.10349 -0.00001 0.00002 0.00005 0.00007 -1.10342 D40 3.07676 0.00000 -0.00002 0.00008 0.00006 3.07682 D41 1.05460 0.00000 0.00000 0.00009 0.00008 1.05468 D42 0.41687 0.00000 -0.00051 -0.00013 -0.00064 0.41623 D43 -1.72181 0.00000 -0.00052 -0.00009 -0.00061 -1.72242 D44 2.59456 0.00000 -0.00045 -0.00007 -0.00052 2.59404 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.326742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6795 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4648 -DE/DX = 0.0001 ! ! R16 R(12,17) 1.8417 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8773 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2975 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7425 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9582 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3057 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1341 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5359 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0392 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2112 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2312 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9009 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0499 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0484 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4084 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5378 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7761 -DE/DX = 0.0 ! ! A22 A(4,14,11) 108.9229 -DE/DX = 0.0 ! ! A23 A(4,14,15) 113.3294 -DE/DX = 0.0 ! ! A24 A(4,14,16) 112.5712 -DE/DX = 0.0 ! ! A25 A(11,14,15) 102.8218 -DE/DX = 0.0 ! ! A26 A(11,14,16) 109.7398 -DE/DX = 0.0 ! ! A27 A(15,14,16) 108.9883 -DE/DX = 0.0 ! ! A28 A(3,17,12) 113.5017 -DE/DX = 0.0 ! ! A29 A(3,17,18) 109.9075 -DE/DX = 0.0 ! ! A30 A(3,17,19) 112.4155 -DE/DX = 0.0 ! ! A31 A(12,17,18) 108.5763 -DE/DX = 0.0 ! ! A32 A(12,17,19) 107.2399 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.7623 -DE/DX = 0.0 ! ! A34 L(13,12,17,11,-1) 211.3138 -DE/DX = 0.0 ! ! A35 L(13,12,17,11,-2) 251.1947 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2499 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7535 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1626 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.629 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.71 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.455 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.206 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9794 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2389 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5181 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2635 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.839 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9277 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3721 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8612 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.1937 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -97.0075 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2581 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.6101 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.1887 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5457 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0303 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8358 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.763 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1031 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1477 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.9347 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8013 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6036 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8165 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4475 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7677 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5712 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.0986 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5625 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.168 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6373 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2254 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2856 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4241 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8851 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.6525 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009147 -1.232924 -0.232437 2 6 0 -3.617084 -1.176925 -0.150963 3 6 0 -2.964135 0.059886 -0.012272 4 6 0 -3.728118 1.242756 0.022643 5 6 0 -5.124872 1.178205 -0.062658 6 6 0 -5.765515 -0.056490 -0.181837 7 1 0 -5.508431 -2.195640 -0.334366 8 1 0 -3.036664 -2.096895 -0.187059 9 1 0 -5.714054 2.094322 -0.038188 10 1 0 -6.851331 -0.103663 -0.240871 11 8 0 -1.983116 2.599689 -0.882469 12 16 0 -0.708108 1.512472 -0.768787 13 8 0 0.282460 2.017131 0.185078 14 6 0 -3.024669 2.567818 0.100860 15 1 0 -3.666049 3.423415 -0.192255 16 1 0 -2.598409 2.764072 1.103507 17 6 0 -1.488858 0.110794 0.135484 18 1 0 -1.218312 0.188877 1.212209 19 1 0 -0.998018 -0.817282 -0.211797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429383 1.405447 0.000000 4 C 2.799123 2.428441 1.408570 0.000000 5 C 2.419867 2.797832 2.433508 1.400844 0.000000 6 C 1.399517 2.423239 2.808919 2.425044 1.396102 7 H 1.089265 2.156064 3.415346 3.888385 3.406431 8 H 2.153878 1.088363 2.165067 3.416922 3.886177 9 H 3.406639 3.887295 3.420768 2.161667 1.089497 10 H 2.160774 3.408860 3.897344 3.411266 2.157685 11 O 4.926289 4.179446 2.858363 2.388625 3.544480 12 S 5.130672 4.009577 2.787827 3.133619 4.485327 13 O 6.224008 5.051867 3.796068 4.087882 5.477628 14 C 4.300567 3.799668 2.511212 1.502248 2.523612 15 H 4.846340 4.600786 3.440698 2.192101 2.680658 16 H 4.855139 4.259443 2.948107 2.181493 3.202801 17 C 3.785945 2.503921 1.483532 2.511645 3.794632 18 H 4.298714 3.078597 2.136326 2.970666 4.226733 19 H 4.032659 2.644343 2.162141 3.428144 4.586408 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407331 2.478121 0.000000 9 H 2.156218 4.305087 4.975628 0.000000 10 H 1.088442 2.487667 4.304364 2.483066 0.000000 11 O 4.674689 5.976910 4.863277 3.858510 5.605290 12 S 5.327618 6.081276 4.334525 5.092329 6.374148 13 O 6.404103 7.179950 5.299083 6.001165 7.454540 14 C 3.805148 5.389716 4.673606 2.734287 4.679416 15 H 4.064186 5.915095 5.556075 2.446333 4.752753 16 H 4.431506 5.927432 5.048428 3.385155 5.302697 17 C 4.291675 4.658043 2.715442 4.670849 5.379940 18 H 4.762418 5.146158 3.238689 5.040427 5.824768 19 H 4.827912 4.717915 2.407094 5.545140 5.896725 11 12 13 14 15 11 O 0.000000 12 S 1.679466 0.000000 13 O 2.571355 1.464843 0.000000 14 C 1.432754 2.690073 3.353722 0.000000 15 H 1.996793 3.568403 4.208412 1.108751 0.000000 16 H 2.085595 2.940276 3.114616 1.107030 1.803770 17 C 2.734066 1.841732 2.602719 2.897738 3.977566 18 H 3.283994 2.436506 2.578726 3.187066 4.292572 19 H 3.618828 2.412891 3.135448 3.957774 5.010218 16 17 18 19 16 H 0.000000 17 C 3.034478 0.000000 18 H 2.923716 1.112937 0.000000 19 H 4.137315 1.105827 1.757464 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 -2.997985 -0.931206 -0.162607 2 6 0 -1.724944 -1.489887 -0.040730 3 6 0 -0.605374 -0.665281 0.163886 4 6 0 -0.779388 0.731217 0.223743 5 6 0 -2.060210 1.284339 0.097581 6 6 0 -3.168605 0.455820 -0.087123 7 1 0 -3.861634 -1.577115 -0.315611 8 1 0 -1.601612 -2.569796 -0.096593 9 1 0 -2.192614 2.364871 0.141442 10 1 0 -4.163291 0.888347 -0.177813 11 8 0 1.418234 1.211576 -0.579527 12 16 0 2.087297 -0.325190 -0.473169 13 8 0 3.158002 -0.325224 0.526509 14 6 0 0.426521 1.614576 0.372776 15 1 0 0.234090 2.670741 0.095620 16 1 0 0.853458 1.582123 1.393651 17 6 0 0.737534 -1.266363 0.354062 18 1 0 0.969914 -1.338904 1.440048 19 1 0 0.789752 -2.307331 -0.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253684 0.6885655 0.5673055 ********************************************************************** 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 -- -1.16077 -1.11126 -1.07099 -1.00380 -0.98285 Alpha occ. eigenvalues -- -0.91671 -0.86999 -0.80692 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65331 -0.62091 -0.60932 -0.58625 -0.56338 Alpha occ. eigenvalues -- -0.54421 -0.53560 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46837 -0.45471 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39926 -0.36565 -0.35815 -0.32693 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03003 0.04471 Alpha virt. eigenvalues -- 0.08389 0.11191 0.12389 0.13386 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17636 0.18301 Alpha virt. eigenvalues -- 0.19065 0.19572 0.19953 0.20470 0.20764 Alpha virt. eigenvalues -- 0.20972 0.21362 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22955 0.23358 0.26547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11126 -1.07099 -1.00380 -0.98285 1 1 C 1S 0.02873 0.30683 -0.21983 -0.15094 0.36056 2 1PX 0.01695 0.09887 -0.04661 0.06041 0.04431 3 1PY 0.00710 0.06946 -0.03952 -0.11447 -0.02421 4 1PZ 0.00254 0.01735 -0.00896 0.00024 0.00384 5 2 C 1S 0.05797 0.32374 -0.18380 0.18945 0.29219 6 1PX 0.02538 -0.00038 0.03887 0.16872 -0.10619 7 1PY 0.02351 0.12507 -0.04911 -0.00470 0.00590 8 1PZ 0.00426 0.00908 -0.00014 0.02325 -0.01418 9 3 C 1S 0.15775 0.36651 -0.05445 0.40559 -0.04529 10 1PX 0.04851 -0.09667 0.08998 0.10183 -0.07738 11 1PY 0.02173 0.06034 0.05203 -0.11166 -0.16547 12 1PZ 0.00247 -0.00855 0.00774 0.01294 -0.02786 13 4 C 1S 0.13587 0.38629 0.06602 -0.01079 -0.39826 14 1PX 0.04632 -0.06532 0.14816 0.11084 -0.00903 15 1PY -0.02670 -0.06332 0.06626 -0.16880 -0.10188 16 1PZ -0.00313 -0.01562 0.00187 0.01149 -0.01945 17 5 C 1S 0.04598 0.33284 -0.11023 -0.30110 -0.25350 18 1PX 0.02289 0.03508 0.06225 0.06706 -0.15209 19 1PY -0.01829 -0.11930 0.06345 0.03180 -0.03077 20 1PZ 0.00045 -0.00341 0.00729 0.01176 -0.02355 21 6 C 1S 0.02678 0.30626 -0.20291 -0.33278 0.12026 22 1PX 0.01668 0.11469 -0.04477 -0.04997 -0.05326 23 1PY -0.00479 -0.04465 0.04227 -0.01899 -0.15166 24 1PZ 0.00145 0.01058 -0.00321 -0.00641 -0.01723 25 7 H 1S 0.00602 0.08672 -0.07212 -0.05847 0.15380 26 8 H 1S 0.01992 0.09406 -0.05960 0.10090 0.12474 27 9 H 1S 0.01366 0.09938 -0.02202 -0.12626 -0.12390 28 10 H 1S 0.00537 0.08611 -0.06572 -0.13325 0.04943 29 11 O 1S 0.32390 0.07967 0.59712 -0.20652 0.41919 30 1PX -0.00063 -0.07358 -0.13747 0.01284 0.07824 31 1PY -0.12117 0.02216 -0.00715 -0.02895 -0.08748 32 1PZ 0.09576 0.03323 0.14169 -0.03833 -0.01331 33 12 S 1S 0.57424 -0.15207 -0.08791 0.02202 0.06609 34 1PX 0.05172 -0.11374 -0.18559 -0.14052 -0.07112 35 1PY 0.06720 0.00464 0.12763 -0.09940 0.12191 36 1PZ 0.23589 -0.07887 -0.09851 -0.00683 -0.05441 37 1D 0 -0.00365 -0.00590 -0.01738 -0.00586 -0.01518 38 1D+1 0.04784 -0.02847 -0.03674 -0.02838 -0.00842 39 1D-1 -0.00689 0.00251 0.00420 -0.00692 -0.00311 40 1D+2 0.02421 -0.01127 -0.02688 -0.00097 -0.02386 41 1D-2 -0.00735 0.00013 -0.01538 0.01635 -0.01549 42 13 O 1S 0.47087 -0.24412 -0.33566 -0.18680 -0.13291 43 1PX -0.21786 0.08178 0.08809 0.02083 0.01671 44 1PY 0.00871 0.00109 0.02104 -0.02018 0.02144 45 1PZ -0.16654 0.07847 0.09262 0.04585 0.01477 46 14 C 1S 0.16083 0.18142 0.35713 -0.09961 -0.26621 47 1PX 0.04575 -0.04934 0.10915 -0.02861 0.18803 48 1PY -0.07146 -0.05009 -0.06430 -0.03240 0.00294 49 1PZ -0.03859 -0.02541 -0.10942 0.04083 -0.06863 50 15 H 1S 0.04333 0.06857 0.13038 -0.06324 -0.12674 51 16 H 1S 0.07062 0.06287 0.13013 -0.02913 -0.11212 52 17 C 1S 0.23171 0.08756 -0.01189 0.44150 -0.02787 53 1PX 0.04995 -0.09978 -0.01370 -0.11240 0.00172 54 1PY 0.07251 0.02407 0.02899 0.01409 -0.02588 55 1PZ -0.02524 -0.00381 -0.00258 -0.01313 -0.01613 56 18 H 1S 0.09754 0.02888 -0.00990 0.17639 -0.02085 57 19 H 1S 0.07883 0.03209 -0.01994 0.19530 0.00350 6 7 8 9 10 O O O O O Eigenvalues -- -0.91671 -0.86999 -0.80692 -0.78786 -0.71640 1 1 C 1S 0.17621 0.28056 0.23750 -0.01769 -0.21942 2 1PX 0.10666 -0.14616 -0.04376 0.16226 0.08418 3 1PY -0.16709 0.07089 -0.06220 -0.24045 0.11838 4 1PZ 0.00231 -0.01268 -0.01123 0.00259 0.01729 5 2 C 1S 0.32380 -0.12599 -0.09560 0.30198 0.15639 6 1PX -0.07449 -0.14321 -0.21453 -0.09922 0.21979 7 1PY -0.00018 -0.05842 0.04711 -0.17914 0.00725 8 1PZ -0.00823 -0.02003 -0.03034 -0.02778 0.02230 9 3 C 1S 0.03805 -0.19598 -0.10106 -0.27452 0.12800 10 1PX -0.16206 0.19736 0.00125 -0.07477 -0.12841 11 1PY -0.00844 -0.07617 0.25830 -0.21595 -0.11418 12 1PZ -0.01765 0.03074 -0.00466 -0.03358 -0.04572 13 4 C 1S 0.05697 -0.17338 0.25411 -0.09595 -0.17861 14 1PX 0.13356 0.18472 0.06769 -0.15515 0.13893 15 1PY 0.02210 0.13586 -0.00436 0.31346 -0.07401 16 1PZ 0.01786 0.03744 0.02034 -0.00041 0.03973 17 5 C 1S -0.28692 -0.14621 -0.15197 0.30058 -0.08862 18 1PX 0.13730 -0.12510 0.20317 0.07312 -0.25778 19 1PY 0.02351 0.02717 -0.04602 0.17445 -0.01070 20 1PZ 0.01768 -0.01254 0.02574 0.01941 -0.02306 21 6 C 1S -0.28172 0.24804 -0.14396 -0.21353 0.20149 22 1PX -0.03761 -0.12615 -0.02551 0.12818 -0.07097 23 1PY -0.14861 -0.12478 -0.20585 0.14109 0.16123 24 1PZ -0.01414 -0.02349 -0.01596 0.02449 0.00483 25 7 H 1S 0.08691 0.16961 0.14880 0.00055 -0.18706 26 8 H 1S 0.14142 -0.02962 -0.08514 0.23681 0.07994 27 9 H 1S -0.12451 -0.03939 -0.11007 0.23382 -0.02784 28 10 H 1S -0.13977 0.15047 -0.09793 -0.13268 0.17187 29 11 O 1S -0.08186 -0.24122 -0.18886 -0.03724 -0.21658 30 1PX -0.12555 -0.14556 0.12039 0.04653 0.07193 31 1PY 0.17244 0.12108 -0.27937 -0.04147 -0.12823 32 1PZ 0.09061 0.11306 -0.06071 -0.01225 0.11140 33 12 S 1S -0.20959 0.00603 0.35375 0.19708 0.25828 34 1PX 0.19606 -0.07558 -0.12615 -0.06258 0.00115 35 1PY -0.01409 -0.17732 0.06918 -0.03579 0.08566 36 1PZ 0.04164 0.06674 -0.04766 -0.01056 -0.03130 37 1D 0 0.01989 0.00825 -0.01534 -0.00482 -0.00505 38 1D+1 0.03287 -0.02203 -0.01752 -0.01248 0.00231 39 1D-1 0.01439 -0.00150 -0.00642 -0.00708 0.01451 40 1D+2 0.02438 0.01440 -0.01971 -0.01309 -0.00415 41 1D-2 -0.00108 0.02686 -0.01249 0.00624 -0.01043 42 13 O 1S 0.31396 -0.07816 -0.33253 -0.20461 -0.23224 43 1PX 0.00816 -0.01852 -0.07717 -0.05542 -0.09323 44 1PY 0.00210 -0.04314 0.02075 -0.01353 0.04736 45 1PZ -0.02550 0.02752 -0.05330 -0.03205 -0.10494 46 14 C 1S 0.31057 0.33309 -0.01360 0.07123 0.21294 47 1PX 0.00157 0.02228 -0.18103 -0.04609 0.06379 48 1PY 0.03847 0.07002 -0.11185 0.11501 0.06729 49 1PZ 0.00353 0.05465 0.10439 0.03119 0.19291 50 15 H 1S 0.15130 0.17107 -0.06180 0.10107 0.10232 51 16 H 1S 0.13597 0.17830 0.01069 0.03740 0.21797 52 17 C 1S -0.28678 0.31359 -0.14199 0.07445 -0.24171 53 1PX -0.05839 0.08873 0.14992 0.15351 -0.05040 54 1PY -0.01341 -0.04467 0.14047 -0.10893 0.12963 55 1PZ 0.02105 0.02324 -0.06151 -0.02970 -0.11088 56 18 H 1S -0.11924 0.16345 -0.08566 0.03902 -0.18527 57 19 H 1S -0.12412 0.16187 -0.12593 0.10703 -0.16387 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62091 -0.60932 -0.58625 -0.56338 1 1 C 1S -0.04379 0.03935 -0.01438 0.16549 -0.07916 2 1PX 0.23801 0.04816 -0.18862 -0.20276 -0.16003 3 1PY 0.16303 0.14659 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1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85413 26 8 H 1S 0.84641 27 9 H 1S 0.85110 28 10 H 1S 0.84914 29 11 O 1S 1.86903 30 1PX 1.59196 31 1PY 1.50862 32 1PZ 1.58927 33 12 S 1S 1.83808 34 1PX 0.77473 35 1PY 0.76275 36 1PZ 1.04893 37 1D 0 0.08567 38 1D+1 0.07033 39 1D-1 0.03361 40 1D+2 0.06086 41 1D-2 0.10477 42 13 O 1S 1.88501 43 1PX 1.49414 44 1PY 1.70000 45 1PZ 1.62430 46 14 C 1S 1.09788 47 1PX 0.88605 48 1PY 1.04869 49 1PZ 0.98806 50 15 H 1S 0.84542 51 16 H 1S 0.86163 52 17 C 1S 1.13562 53 1PX 1.09585 54 1PY 1.17209 55 1PZ 1.20826 56 18 H 1S 0.79088 57 19 H 1S 0.81140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849143 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558877 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779729 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020686 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845420 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861630 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611827 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790881 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 O 0.000000 12 S 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 0.811401 Mulliken charges: 1 1 C -0.111173 2 C -0.207542 3 C 0.095661 4 C -0.100457 5 C -0.125090 6 C -0.166732 7 H 0.145875 8 H 0.153588 9 H 0.148905 10 H 0.150857 11 O -0.558877 12 S 1.220271 13 O -0.703441 14 C -0.020686 15 H 0.154580 16 H 0.138370 17 C -0.611827 18 H 0.209119 19 H 0.188599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034702 2 C -0.053953 3 C 0.095661 4 C -0.100457 5 C 0.023814 6 C -0.015875 11 O -0.558877 12 S 1.220271 13 O -0.703441 14 C 0.272264 17 C -0.214110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9696 Y= -0.9233 Z= -0.8310 Tot= 4.1594 N-N= 3.410980936491D+02 E-N=-6.104141277958D+02 KE=-3.436838214286D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160768 -0.937552 2 O -1.111261 -1.081591 3 O -1.070986 -0.934375 4 O -1.003803 -0.991762 5 O -0.982846 -0.937084 6 O -0.916709 -0.877248 7 O -0.869986 -0.845255 8 O -0.806915 -0.725389 9 O -0.787861 -0.763291 10 O -0.716402 -0.688468 11 O -0.653309 -0.584996 12 O -0.620912 -0.557326 13 O -0.609320 -0.553300 14 O -0.586254 -0.580662 15 O -0.563379 -0.506660 16 O -0.544211 -0.499022 17 O -0.535597 -0.487260 18 O -0.528059 -0.495924 19 O -0.518430 -0.443290 20 O -0.494422 -0.437583 21 O -0.475213 -0.434437 22 O -0.468367 -0.425711 23 O -0.454714 -0.354776 24 O -0.449177 -0.417822 25 O -0.406910 -0.288916 26 O -0.399262 -0.284410 27 O -0.365649 -0.389236 28 O -0.358153 -0.384301 29 O -0.326932 -0.276543 30 V -0.004164 -0.254576 31 V -0.001284 -0.276104 32 V 0.010775 -0.144470 33 V 0.030030 -0.154915 34 V 0.044705 -0.118421 35 V 0.083893 -0.235329 36 V 0.111908 -0.148580 37 V 0.123889 -0.198466 38 V 0.133857 -0.196895 39 V 0.157433 -0.230069 40 V 0.164699 -0.216541 41 V 0.169264 -0.171504 42 V 0.174057 -0.205550 43 V 0.176362 -0.223938 44 V 0.183011 -0.226156 45 V 0.190653 -0.240617 46 V 0.195715 -0.245591 47 V 0.199534 -0.257059 48 V 0.204701 -0.250272 49 V 0.207641 -0.124502 50 V 0.209725 -0.208867 51 V 0.213620 -0.152443 52 V 0.215529 -0.228947 53 V 0.218254 -0.228657 54 V 0.221880 -0.191958 55 V 0.229553 -0.122965 56 V 0.233576 -0.106272 57 V 0.265471 -0.030325 Total kinetic energy from orbitals=-3.436838214286D+01 1\1\GINC-CX1-102-4-4\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Oct-2017\0\ \# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full\\Title Card Required\\0,1\C,-5.0091465119,-1.2329235122,-0.232436 7945\C,-3.6170836995,-1.1769252072,-0.150962621\C,-2.9641351975,0.0598 864334,-0.0122717705\C,-3.7281182926,1.2427563315,0.0226428747\C,-5.12 48721601,1.17820516,-0.0626582919\C,-5.7655150694,-0.0564901526,-0.181 8371503\H,-5.5084312872,-2.195640012,-0.3343662888\H,-3.0366641236,-2. 0968947757,-0.1870587507\H,-5.7140535304,2.0943221584,-0.0381876856\H, -6.8513305082,-0.1036625674,-0.24087148\O,-1.9831157732,2.5996890947,- 0.8824690151\S,-0.7081084593,1.5124724679,-0.7687871047\O,0.2824598743 ,2.0171312004,0.1850784747\C,-3.0246687633,2.5678184956,0.1008595486\H ,-3.6660489151,3.4234147285,-0.192255169\H,-2.5984086771,2.7640719521, 1.1035067041\C,-1.48885755,0.1107936709,0.1354838143\H,-1.2183121643,0 .188876564,1.2122092434\H,-0.9980175615,-0.8172824603,-0.2117969277\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-0.0789677\RMSD=5.836e-09\RMSF=3. 536e-05\Dipole=-1.2552646,-1.0189203,-0.253038\PG=C01 [X(C8H8O2S1)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:54:49 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,-5.0091465119,-1.2329235122,-0.2324367945 C,0,-3.6170836995,-1.1769252072,-0.150962621 C,0,-2.9641351975,0.0598864334,-0.0122717705 C,0,-3.7281182926,1.2427563315,0.0226428747 C,0,-5.1248721601,1.17820516,-0.0626582919 C,0,-5.7655150694,-0.0564901526,-0.1818371503 H,0,-5.5084312872,-2.195640012,-0.3343662888 H,0,-3.0366641236,-2.0968947757,-0.1870587507 H,0,-5.7140535304,2.0943221584,-0.0381876856 H,0,-6.8513305082,-0.1036625674,-0.24087148 O,0,-1.9831157732,2.5996890947,-0.8824690151 S,0,-0.7081084593,1.5124724679,-0.7687871047 O,0,0.2824598743,2.0171312004,0.1850784747 C,0,-3.0246687633,2.5678184956,0.1008595486 H,0,-3.6660489151,3.4234147285,-0.192255169 H,0,-2.5984086771,2.7640719521,1.1035067041 C,0,-1.48885755,0.1107936709,0.1354838143 H,0,-1.2183121643,0.188876564,1.2122092434 H,0,-0.9980175615,-0.8172824603,-0.2117969277 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6795 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4648 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8417 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8773 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9073 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2975 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9582 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3057 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1341 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5359 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0392 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2112 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7113 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2312 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9398 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9009 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0499 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0484 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4084 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5378 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7761 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 108.9229 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 113.3294 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 112.5712 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 102.8218 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 109.7398 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 108.9883 calculate D2E/DX2 analytically ! ! A28 A(3,17,12) 113.5017 calculate D2E/DX2 analytically ! ! A29 A(3,17,18) 109.9075 calculate D2E/DX2 analytically ! ! A30 A(3,17,19) 112.4155 calculate D2E/DX2 analytically ! ! A31 A(12,17,18) 108.5763 calculate D2E/DX2 analytically ! ! A32 A(12,17,19) 107.2399 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 104.7623 calculate D2E/DX2 analytically ! ! A34 L(13,12,17,11,-1) 211.3138 calculate D2E/DX2 analytically ! ! A35 L(13,12,17,11,-2) 251.1947 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2499 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7535 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1626 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.629 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.71 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.455 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.206 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9794 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2389 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5181 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2635 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.839 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9277 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3721 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8612 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.1937 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -97.0075 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2581 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.6101 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.1887 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.5457 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0303 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8358 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.763 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1031 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1477 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.9347 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8013 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.6036 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8165 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4475 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7677 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5712 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.0986 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5625 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.168 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6373 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2254 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2856 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4241 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8851 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.6525 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.6572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009147 -1.232924 -0.232437 2 6 0 -3.617084 -1.176925 -0.150963 3 6 0 -2.964135 0.059886 -0.012272 4 6 0 -3.728118 1.242756 0.022643 5 6 0 -5.124872 1.178205 -0.062658 6 6 0 -5.765515 -0.056490 -0.181837 7 1 0 -5.508431 -2.195640 -0.334366 8 1 0 -3.036664 -2.096895 -0.187059 9 1 0 -5.714054 2.094322 -0.038188 10 1 0 -6.851331 -0.103663 -0.240871 11 8 0 -1.983116 2.599689 -0.882469 12 16 0 -0.708108 1.512472 -0.768787 13 8 0 0.282460 2.017131 0.185078 14 6 0 -3.024669 2.567818 0.100860 15 1 0 -3.666049 3.423415 -0.192255 16 1 0 -2.598409 2.764072 1.103507 17 6 0 -1.488858 0.110794 0.135484 18 1 0 -1.218312 0.188877 1.212209 19 1 0 -0.998018 -0.817282 -0.211797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429383 1.405447 0.000000 4 C 2.799123 2.428441 1.408570 0.000000 5 C 2.419867 2.797832 2.433508 1.400844 0.000000 6 C 1.399517 2.423239 2.808919 2.425044 1.396102 7 H 1.089265 2.156064 3.415346 3.888385 3.406431 8 H 2.153878 1.088363 2.165067 3.416922 3.886177 9 H 3.406639 3.887295 3.420768 2.161667 1.089497 10 H 2.160774 3.408860 3.897344 3.411266 2.157685 11 O 4.926289 4.179446 2.858363 2.388625 3.544480 12 S 5.130672 4.009577 2.787827 3.133619 4.485327 13 O 6.224008 5.051867 3.796068 4.087882 5.477628 14 C 4.300567 3.799668 2.511212 1.502248 2.523612 15 H 4.846340 4.600786 3.440698 2.192101 2.680658 16 H 4.855139 4.259443 2.948107 2.181493 3.202801 17 C 3.785945 2.503921 1.483532 2.511645 3.794632 18 H 4.298714 3.078597 2.136326 2.970666 4.226733 19 H 4.032659 2.644343 2.162141 3.428144 4.586408 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407331 2.478121 0.000000 9 H 2.156218 4.305087 4.975628 0.000000 10 H 1.088442 2.487667 4.304364 2.483066 0.000000 11 O 4.674689 5.976910 4.863277 3.858510 5.605290 12 S 5.327618 6.081276 4.334525 5.092329 6.374148 13 O 6.404103 7.179950 5.299083 6.001165 7.454540 14 C 3.805148 5.389716 4.673606 2.734287 4.679416 15 H 4.064186 5.915095 5.556075 2.446333 4.752753 16 H 4.431506 5.927432 5.048428 3.385155 5.302697 17 C 4.291675 4.658043 2.715442 4.670849 5.379940 18 H 4.762418 5.146158 3.238689 5.040427 5.824768 19 H 4.827912 4.717915 2.407094 5.545140 5.896725 11 12 13 14 15 11 O 0.000000 12 S 1.679466 0.000000 13 O 2.571355 1.464843 0.000000 14 C 1.432754 2.690073 3.353722 0.000000 15 H 1.996793 3.568403 4.208412 1.108751 0.000000 16 H 2.085595 2.940276 3.114616 1.107030 1.803770 17 C 2.734066 1.841732 2.602719 2.897738 3.977566 18 H 3.283994 2.436506 2.578726 3.187066 4.292572 19 H 3.618828 2.412891 3.135448 3.957774 5.010218 16 17 18 19 16 H 0.000000 17 C 3.034478 0.000000 18 H 2.923716 1.112937 0.000000 19 H 4.137315 1.105827 1.757464 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 -2.997985 -0.931206 -0.162607 2 6 0 -1.724944 -1.489887 -0.040730 3 6 0 -0.605374 -0.665281 0.163886 4 6 0 -0.779388 0.731217 0.223743 5 6 0 -2.060210 1.284339 0.097581 6 6 0 -3.168605 0.455820 -0.087123 7 1 0 -3.861634 -1.577115 -0.315611 8 1 0 -1.601612 -2.569796 -0.096593 9 1 0 -2.192614 2.364871 0.141442 10 1 0 -4.163291 0.888347 -0.177813 11 8 0 1.418234 1.211576 -0.579527 12 16 0 2.087297 -0.325190 -0.473169 13 8 0 3.158002 -0.325224 0.526509 14 6 0 0.426521 1.614576 0.372776 15 1 0 0.234090 2.670741 0.095620 16 1 0 0.853458 1.582123 1.393651 17 6 0 0.737534 -1.266363 0.354062 18 1 0 0.969914 -1.338904 1.440048 19 1 0 0.789752 -2.307331 -0.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253684 0.6885655 0.5673055 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665370538502 -1.759724302523 -0.307282272451 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 -3.259671167413 -2.815478612980 -0.076967858824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143990865205 -1.257198098690 0.309699244311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.472830048294 1.381800615537 0.422812679382 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893232464454 2.427048595120 0.184401813671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987795690767 0.861374358229 -0.164639206764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.297429965145 -2.980315688863 -0.596418730508 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 -3.026607199864 -4.856209832748 -0.182534796046 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 -4.143439383903 4.468958117940 0.267285712327 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 -7.867480471211 1.678732536900 -0.336018183135 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 O11 Shell 11 SP 6 bf 29 - 32 2.680073216059 2.289546507880 -1.095147092119 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 S12 Shell 12 SPD 6 bf 33 - 41 3.944420054485 -0.614520072097 -0.894160291401 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 O13 Shell 13 SP 6 bf 42 - 45 5.967759378843 -0.614584833218 0.994957521856 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 0.806007404071 3.051105922870 0.704443794098 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 0.442365922412 5.046968995782 0.180696354796 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 1.612801841162 2.989779986880 2.633618039037 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 1.393736677200 -2.393078850620 0.669079342717 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 1.832872026790 -2.530161210894 2.721296307396 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 1.492415758971 -4.360222910402 -0.029128696171 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 341.0980936491 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) = -0.789677223621E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.30D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.49 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 -- -1.16077 -1.11126 -1.07099 -1.00380 -0.98285 Alpha occ. eigenvalues -- -0.91671 -0.86999 -0.80692 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65331 -0.62091 -0.60932 -0.58625 -0.56338 Alpha occ. eigenvalues -- -0.54421 -0.53560 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46837 -0.45471 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39926 -0.36565 -0.35815 -0.32693 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03003 0.04471 Alpha virt. eigenvalues -- 0.08389 0.11191 0.12389 0.13386 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17636 0.18301 Alpha virt. eigenvalues -- 0.19065 0.19572 0.19953 0.20470 0.20764 Alpha virt. eigenvalues -- 0.20972 0.21362 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22955 0.23358 0.26547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11126 -1.07099 -1.00380 -0.98285 1 1 C 1S 0.02873 0.30683 -0.21983 -0.15094 0.36056 2 1PX 0.01695 0.09887 -0.04661 0.06041 0.04431 3 1PY 0.00710 0.06946 -0.03952 -0.11447 -0.02421 4 1PZ 0.00254 0.01735 -0.00896 0.00024 0.00384 5 2 C 1S 0.05797 0.32374 -0.18380 0.18945 0.29219 6 1PX 0.02538 -0.00038 0.03887 0.16872 -0.10619 7 1PY 0.02351 0.12507 -0.04911 -0.00470 0.00590 8 1PZ 0.00426 0.00908 -0.00014 0.02325 -0.01418 9 3 C 1S 0.15775 0.36651 -0.05445 0.40559 -0.04529 10 1PX 0.04851 -0.09667 0.08998 0.10183 -0.07738 11 1PY 0.02173 0.06034 0.05203 -0.11166 -0.16547 12 1PZ 0.00247 -0.00855 0.00774 0.01294 -0.02786 13 4 C 1S 0.13587 0.38629 0.06602 -0.01079 -0.39826 14 1PX 0.04632 -0.06532 0.14816 0.11084 -0.00903 15 1PY -0.02670 -0.06332 0.06626 -0.16880 -0.10188 16 1PZ -0.00313 -0.01562 0.00187 0.01149 -0.01945 17 5 C 1S 0.04598 0.33284 -0.11023 -0.30110 -0.25350 18 1PX 0.02289 0.03508 0.06225 0.06706 -0.15209 19 1PY -0.01829 -0.11930 0.06345 0.03180 -0.03077 20 1PZ 0.00045 -0.00341 0.00729 0.01176 -0.02355 21 6 C 1S 0.02678 0.30626 -0.20291 -0.33278 0.12026 22 1PX 0.01668 0.11469 -0.04477 -0.04997 -0.05326 23 1PY -0.00479 -0.04465 0.04227 -0.01899 -0.15166 24 1PZ 0.00145 0.01058 -0.00321 -0.00641 -0.01723 25 7 H 1S 0.00602 0.08672 -0.07212 -0.05847 0.15380 26 8 H 1S 0.01992 0.09406 -0.05960 0.10090 0.12474 27 9 H 1S 0.01366 0.09938 -0.02202 -0.12626 -0.12390 28 10 H 1S 0.00537 0.08611 -0.06572 -0.13325 0.04943 29 11 O 1S 0.32390 0.07967 0.59712 -0.20652 0.41919 30 1PX -0.00063 -0.07358 -0.13747 0.01284 0.07824 31 1PY -0.12117 0.02216 -0.00715 -0.02895 -0.08748 32 1PZ 0.09576 0.03323 0.14169 -0.03833 -0.01331 33 12 S 1S 0.57424 -0.15207 -0.08791 0.02202 0.06609 34 1PX 0.05172 -0.11374 -0.18559 -0.14052 -0.07112 35 1PY 0.06720 0.00464 0.12763 -0.09940 0.12191 36 1PZ 0.23589 -0.07887 -0.09851 -0.00683 -0.05441 37 1D 0 -0.00365 -0.00590 -0.01738 -0.00586 -0.01518 38 1D+1 0.04784 -0.02847 -0.03674 -0.02838 -0.00842 39 1D-1 -0.00689 0.00251 0.00420 -0.00692 -0.00311 40 1D+2 0.02421 -0.01127 -0.02688 -0.00097 -0.02386 41 1D-2 -0.00735 0.00013 -0.01538 0.01635 -0.01549 42 13 O 1S 0.47087 -0.24412 -0.33566 -0.18680 -0.13291 43 1PX -0.21786 0.08178 0.08809 0.02083 0.01671 44 1PY 0.00871 0.00109 0.02104 -0.02018 0.02144 45 1PZ -0.16654 0.07847 0.09262 0.04585 0.01477 46 14 C 1S 0.16083 0.18142 0.35713 -0.09961 -0.26621 47 1PX 0.04575 -0.04934 0.10915 -0.02861 0.18803 48 1PY -0.07146 -0.05009 -0.06430 -0.03240 0.00294 49 1PZ -0.03859 -0.02541 -0.10942 0.04083 -0.06863 50 15 H 1S 0.04333 0.06857 0.13038 -0.06324 -0.12674 51 16 H 1S 0.07062 0.06287 0.13013 -0.02913 -0.11212 52 17 C 1S 0.23171 0.08756 -0.01189 0.44150 -0.02787 53 1PX 0.04995 -0.09978 -0.01370 -0.11240 0.00172 54 1PY 0.07251 0.02407 0.02899 0.01409 -0.02588 55 1PZ -0.02524 -0.00381 -0.00258 -0.01313 -0.01613 56 18 H 1S 0.09754 0.02888 -0.00990 0.17639 -0.02085 57 19 H 1S 0.07883 0.03209 -0.01994 0.19530 0.00350 6 7 8 9 10 O O O O O Eigenvalues -- -0.91671 -0.86999 -0.80692 -0.78786 -0.71640 1 1 C 1S 0.17621 0.28056 0.23750 -0.01769 -0.21942 2 1PX 0.10666 -0.14616 -0.04376 0.16226 0.08418 3 1PY -0.16709 0.07089 -0.06220 -0.24045 0.11838 4 1PZ 0.00231 -0.01268 -0.01123 0.00259 0.01729 5 2 C 1S 0.32380 -0.12599 -0.09560 0.30198 0.15639 6 1PX -0.07449 -0.14321 -0.21453 -0.09922 0.21979 7 1PY -0.00018 -0.05842 0.04711 -0.17914 0.00725 8 1PZ -0.00823 -0.02003 -0.03034 -0.02778 0.02230 9 3 C 1S 0.03805 -0.19598 -0.10106 -0.27452 0.12800 10 1PX -0.16206 0.19736 0.00125 -0.07477 -0.12841 11 1PY -0.00844 -0.07617 0.25830 -0.21595 -0.11418 12 1PZ -0.01765 0.03074 -0.00466 -0.03358 -0.04572 13 4 C 1S 0.05697 -0.17338 0.25411 -0.09595 -0.17861 14 1PX 0.13356 0.18472 0.06769 -0.15515 0.13893 15 1PY 0.02210 0.13586 -0.00436 0.31346 -0.07401 16 1PZ 0.01786 0.03744 0.02034 -0.00041 0.03973 17 5 C 1S -0.28692 -0.14621 -0.15197 0.30058 -0.08862 18 1PX 0.13730 -0.12510 0.20317 0.07312 -0.25778 19 1PY 0.02351 0.02717 -0.04602 0.17445 -0.01070 20 1PZ 0.01768 -0.01254 0.02574 0.01941 -0.02306 21 6 C 1S -0.28172 0.24804 -0.14396 -0.21353 0.20149 22 1PX -0.03761 -0.12615 -0.02551 0.12818 -0.07097 23 1PY -0.14861 -0.12478 -0.20585 0.14109 0.16123 24 1PZ -0.01414 -0.02349 -0.01596 0.02449 0.00483 25 7 H 1S 0.08691 0.16961 0.14880 0.00055 -0.18706 26 8 H 1S 0.14142 -0.02962 -0.08514 0.23681 0.07994 27 9 H 1S -0.12451 -0.03939 -0.11007 0.23382 -0.02784 28 10 H 1S -0.13977 0.15047 -0.09793 -0.13268 0.17187 29 11 O 1S -0.08186 -0.24122 -0.18886 -0.03724 -0.21658 30 1PX -0.12555 -0.14556 0.12039 0.04653 0.07193 31 1PY 0.17244 0.12108 -0.27937 -0.04147 -0.12823 32 1PZ 0.09061 0.11306 -0.06071 -0.01225 0.11140 33 12 S 1S -0.20959 0.00603 0.35375 0.19708 0.25828 34 1PX 0.19606 -0.07558 -0.12615 -0.06258 0.00115 35 1PY -0.01409 -0.17732 0.06918 -0.03579 0.08566 36 1PZ 0.04164 0.06674 -0.04766 -0.01056 -0.03130 37 1D 0 0.01989 0.00825 -0.01534 -0.00482 -0.00505 38 1D+1 0.03287 -0.02203 -0.01752 -0.01248 0.00231 39 1D-1 0.01439 -0.00150 -0.00642 -0.00708 0.01451 40 1D+2 0.02438 0.01440 -0.01971 -0.01309 -0.00415 41 1D-2 -0.00108 0.02686 -0.01249 0.00624 -0.01043 42 13 O 1S 0.31396 -0.07816 -0.33253 -0.20461 -0.23224 43 1PX 0.00816 -0.01852 -0.07717 -0.05542 -0.09323 44 1PY 0.00210 -0.04314 0.02075 -0.01353 0.04736 45 1PZ -0.02550 0.02752 -0.05330 -0.03205 -0.10494 46 14 C 1S 0.31057 0.33309 -0.01360 0.07123 0.21294 47 1PX 0.00157 0.02228 -0.18103 -0.04609 0.06379 48 1PY 0.03847 0.07002 -0.11185 0.11501 0.06729 49 1PZ 0.00353 0.05465 0.10439 0.03119 0.19291 50 15 H 1S 0.15130 0.17107 -0.06180 0.10107 0.10232 51 16 H 1S 0.13597 0.17830 0.01069 0.03740 0.21797 52 17 C 1S -0.28678 0.31359 -0.14199 0.07445 -0.24171 53 1PX -0.05839 0.08873 0.14992 0.15351 -0.05040 54 1PY -0.01341 -0.04467 0.14047 -0.10893 0.12963 55 1PZ 0.02105 0.02324 -0.06151 -0.02970 -0.11088 56 18 H 1S -0.11924 0.16345 -0.08566 0.03902 -0.18527 57 19 H 1S -0.12412 0.16187 -0.12593 0.10703 -0.16387 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62091 -0.60932 -0.58625 -0.56338 1 1 C 1S -0.04379 0.03935 -0.01438 0.16549 -0.07916 2 1PX 0.23801 0.04816 -0.18862 -0.20276 -0.16003 3 1PY 0.16303 0.14659 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0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.10477 42 13 O 1S 0.00000 1.88501 43 1PX 0.00000 0.00000 1.49414 44 1PY 0.00000 0.00000 0.00000 1.70000 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62430 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 1.09788 47 1PX 0.00000 0.88605 48 1PY 0.00000 0.00000 1.04869 49 1PZ 0.00000 0.00000 0.00000 0.98806 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84542 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 0.86163 52 17 C 1S 0.00000 1.13562 53 1PX 0.00000 0.00000 1.09585 54 1PY 0.00000 0.00000 0.00000 1.17209 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20826 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 0.79088 57 19 H 1S 0.00000 0.81140 Gross orbital populations: 1 1 1 C 1S 1.10526 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97849 5 2 C 1S 1.10880 6 1PX 0.98438 7 1PY 1.07203 8 1PZ 1.04233 9 3 C 1S 1.07995 10 1PX 0.91871 11 1PY 0.94567 12 1PZ 0.96001 13 4 C 1S 1.10264 14 1PX 0.97786 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10613 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.85413 26 8 H 1S 0.84641 27 9 H 1S 0.85110 28 10 H 1S 0.84914 29 11 O 1S 1.86903 30 1PX 1.59196 31 1PY 1.50862 32 1PZ 1.58927 33 12 S 1S 1.83808 34 1PX 0.77473 35 1PY 0.76275 36 1PZ 1.04893 37 1D 0 0.08567 38 1D+1 0.07033 39 1D-1 0.03361 40 1D+2 0.06086 41 1D-2 0.10477 42 13 O 1S 1.88501 43 1PX 1.49414 44 1PY 1.70000 45 1PZ 1.62430 46 14 C 1S 1.09788 47 1PX 0.88605 48 1PY 1.04869 49 1PZ 0.98806 50 15 H 1S 0.84542 51 16 H 1S 0.86163 52 17 C 1S 1.13562 53 1PX 1.09585 54 1PY 1.17209 55 1PZ 1.20826 56 18 H 1S 0.79088 57 19 H 1S 0.81140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849143 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558877 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779729 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020686 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845420 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861630 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611827 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790881 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 O 0.000000 12 S 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 0.811401 Mulliken charges: 1 1 C -0.111173 2 C -0.207542 3 C 0.095661 4 C -0.100457 5 C -0.125090 6 C -0.166732 7 H 0.145875 8 H 0.153588 9 H 0.148905 10 H 0.150857 11 O -0.558877 12 S 1.220271 13 O -0.703441 14 C -0.020686 15 H 0.154580 16 H 0.138370 17 C -0.611827 18 H 0.209119 19 H 0.188599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034702 2 C -0.053953 3 C 0.095661 4 C -0.100457 5 C 0.023814 6 C -0.015875 11 O -0.558877 12 S 1.220271 13 O -0.703441 14 C 0.272264 17 C -0.214110 APT charges: 1 1 C -0.104371 2 C -0.271597 3 C 0.210312 4 C -0.146040 5 C -0.105654 6 C -0.263744 7 H 0.181976 8 H 0.180916 9 H 0.173431 10 H 0.194150 11 O -0.760405 12 S 1.587518 13 O -0.817063 14 C 0.101596 15 H 0.129590 16 H 0.108348 17 C -0.820730 18 H 0.207740 19 H 0.214004 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077605 2 C -0.090681 3 C 0.210312 4 C -0.146040 5 C 0.067777 6 C -0.069594 11 O -0.760405 12 S 1.587518 13 O -0.817063 14 C 0.339534 17 C -0.398987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9696 Y= -0.9233 Z= -0.8310 Tot= 4.1594 N-N= 3.410980936491D+02 E-N=-6.104141278083D+02 KE=-3.436838214218D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160768 -0.937552 2 O -1.111261 -1.081591 3 O -1.070986 -0.934375 4 O -1.003803 -0.991762 5 O -0.982846 -0.937084 6 O -0.916709 -0.877248 7 O -0.869986 -0.845255 8 O -0.806915 -0.725389 9 O -0.787861 -0.763291 10 O -0.716402 -0.688468 11 O -0.653309 -0.584996 12 O -0.620912 -0.557326 13 O -0.609320 -0.553300 14 O -0.586254 -0.580662 15 O -0.563379 -0.506660 16 O -0.544211 -0.499022 17 O -0.535597 -0.487260 18 O -0.528059 -0.495924 19 O -0.518430 -0.443290 20 O -0.494422 -0.437583 21 O -0.475213 -0.434437 22 O -0.468367 -0.425711 23 O -0.454714 -0.354776 24 O -0.449177 -0.417822 25 O -0.406910 -0.288916 26 O -0.399262 -0.284410 27 O -0.365649 -0.389236 28 O -0.358153 -0.384301 29 O -0.326932 -0.276543 30 V -0.004164 -0.254576 31 V -0.001284 -0.276104 32 V 0.010775 -0.144470 33 V 0.030030 -0.154915 34 V 0.044705 -0.118421 35 V 0.083893 -0.235329 36 V 0.111908 -0.148580 37 V 0.123889 -0.198466 38 V 0.133857 -0.196895 39 V 0.157433 -0.230069 40 V 0.164699 -0.216541 41 V 0.169264 -0.171504 42 V 0.174057 -0.205550 43 V 0.176362 -0.223938 44 V 0.183011 -0.226156 45 V 0.190653 -0.240617 46 V 0.195715 -0.245591 47 V 0.199534 -0.257059 48 V 0.204701 -0.250272 49 V 0.207641 -0.124502 50 V 0.209725 -0.208867 51 V 0.213620 -0.152443 52 V 0.215529 -0.228947 53 V 0.218254 -0.228657 54 V 0.221880 -0.191958 55 V 0.229553 -0.122965 56 V 0.233576 -0.106272 57 V 0.265471 -0.030325 Total kinetic energy from orbitals=-3.436838214218D+01 Exact polarizability: 142.034 -3.480 102.860 8.197 -0.306 38.575 Approx polarizability: 106.402 -5.822 95.499 10.281 -0.281 30.851 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 --- -0.7885 -0.1587 -0.0480 1.1279 1.8346 3.6726 Low frequencies --- 46.1488 115.7072 147.0965 Diagonal vibrational polarizability: 36.7961905 35.4545481 54.2138418 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 -- 46.1488 115.7072 147.0965 Red. masses -- 5.4327 4.9276 3.6093 Frc consts -- 0.0068 0.0389 0.0460 IR Inten -- 4.5156 3.4796 5.3259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 0.00 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 12 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 13 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 14 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 15 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 16 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 17 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6657 270.7870 296.4869 Red. masses -- 3.9094 4.8654 5.1631 Frc consts -- 0.1290 0.2102 0.2674 IR Inten -- 13.5018 3.1762 19.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 -0.04 0.02 -0.07 -0.03 -0.10 0.04 0.21 0.13 0.16 12 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 13 8 -0.11 -0.22 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 14 6 -0.02 0.13 -0.09 -0.09 0.00 -0.08 -0.02 0.12 -0.13 15 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.30 -0.19 0.02 -0.46 16 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.0859 351.3800 431.0786 Red. masses -- 3.8789 4.5251 3.4618 Frc consts -- 0.2659 0.3292 0.3790 IR Inten -- 7.5932 13.1159 39.4079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.07 0.01 0.07 0.08 -0.01 0.06 0.07 2 6 -0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 3 6 -0.06 -0.18 -0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 4 6 0.03 -0.17 -0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 5 6 0.07 -0.05 0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 6 6 0.00 0.07 -0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 7 1 -0.15 0.15 -0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 8 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 9 1 0.16 -0.05 0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 10 1 0.04 0.17 -0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 11 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 -0.03 -0.10 0.15 12 16 0.05 0.11 -0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 13 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 14 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 15 1 -0.13 -0.10 0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 16 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 17 6 0.03 0.08 0.10 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.06 0.42 0.12 0.03 -0.30 0.03 0.23 0.31 0.00 19 1 0.23 0.00 0.38 0.11 -0.05 -0.15 0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6708 468.6493 558.2774 Red. masses -- 3.0381 3.5953 4.0356 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9182 0.2467 5.8663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 0.09 0.15 -0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 -0.08 -0.04 -0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 8 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 15 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.06 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4969 643.1800 692.1320 Red. masses -- 5.4960 7.7191 4.5228 Frc consts -- 1.0837 1.8814 1.2765 IR Inten -- 5.6285 72.3318 23.6539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.09 -0.02 0.00 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 13 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 14 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 15 1 0.09 0.17 0.04 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 17 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.6400 798.4257 831.0001 Red. masses -- 4.7957 1.2224 5.2358 Frc consts -- 1.5583 0.4591 2.1303 IR Inten -- 26.6750 50.0139 8.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 -0.01 0.03 -0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 -0.07 0.05 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 -0.14 0.11 -0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 16 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.04 19 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7158 881.2827 902.3381 Red. masses -- 1.7943 2.9478 1.4701 Frc consts -- 0.7868 1.3489 0.7052 IR Inten -- 82.7749 5.0119 11.6869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.09 0.02 0.02 0.03 0.02 -0.06 2 6 -0.01 0.01 0.03 0.06 0.14 0.06 0.03 0.01 -0.09 3 6 0.00 -0.03 0.08 -0.01 0.10 0.04 -0.02 0.00 0.07 4 6 -0.03 0.03 0.01 0.06 -0.07 0.00 0.02 0.00 -0.02 5 6 -0.02 0.07 -0.03 0.08 -0.16 -0.04 0.02 -0.05 0.10 6 6 0.03 -0.02 -0.05 0.02 0.01 -0.03 -0.01 0.00 0.04 7 1 -0.05 -0.03 0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 8 1 0.01 0.02 -0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 9 1 -0.11 0.04 0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 10 1 -0.03 -0.07 0.35 0.03 0.07 0.20 0.04 0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 16 -0.03 0.01 0.04 0.02 0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 -0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 1 0.08 0.05 0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 16 1 0.03 -0.07 -0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 17 6 0.05 -0.09 -0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 18 1 0.21 0.51 -0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 0.07 -0.29 0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1181 971.5851 984.8608 Red. masses -- 1.5611 1.7184 1.7033 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7788 6.7331 0.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 12 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 15 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 16 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 17 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1555 1068.1596 1084.6700 Red. masses -- 1.8370 6.5235 2.4171 Frc consts -- 1.1891 4.3853 1.6755 IR Inten -- 77.5599 152.0777 79.1862 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.03 0.02 0.00 0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 -0.06 -0.02 0.00 -0.12 0.02 -0.01 -0.04 0.01 0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.05 0.12 0.05 0.07 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 11 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 12 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.08 0.00 0.07 -0.33 0.00 -0.30 0.05 0.00 0.05 14 6 -0.06 0.04 0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 15 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 16 1 0.09 -0.09 -0.04 0.30 -0.03 -0.12 0.21 0.01 -0.04 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 -0.59 0.06 0.11 19 1 -0.60 -0.03 0.04 -0.19 -0.03 0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0222 1131.3966 1150.4761 Red. masses -- 2.5074 1.3019 1.4233 Frc consts -- 1.8007 0.9819 1.1100 IR Inten -- 7.1112 20.6287 8.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 16 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8587 1199.8924 1236.7881 Red. masses -- 1.4206 1.1322 1.2294 Frc consts -- 1.1202 0.9604 1.1079 IR Inten -- 9.0943 54.8522 25.7149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 16 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 17 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 18 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 19 1 0.14 -0.05 0.10 0.35 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9289 1265.1464 1268.5937 Red. masses -- 1.2909 1.2149 1.1293 Frc consts -- 1.1807 1.1457 1.0708 IR Inten -- 30.0516 18.1127 26.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.01 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 8 1 -0.07 -0.01 -0.01 0.18 0.00 0.03 0.01 0.02 0.00 9 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 -0.01 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 16 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 18 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.9003 1294.1387 1354.1564 Red. masses -- 1.8474 1.5724 4.1424 Frc consts -- 1.7636 1.5515 4.4754 IR Inten -- 24.4682 39.6675 5.3351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 7 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.22 -0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 1 0.04 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 16 1 0.00 -0.14 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.03 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.04 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1912 1532.3191 1638.7369 Red. masses -- 4.9349 5.0450 10.4079 Frc consts -- 6.4568 6.9793 16.4676 IR Inten -- 14.7189 38.9106 4.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 9 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 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 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 16 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.8885 2653.0228 2655.3733 Red. masses -- 10.9563 1.0842 1.0856 Frc consts -- 17.5720 4.4964 4.5100 IR Inten -- 16.7917 66.7457 88.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 0.03 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.06 15 1 -0.12 -0.02 0.01 0.04 -0.23 0.04 -0.09 0.52 -0.10 16 1 0.02 0.07 -0.02 0.13 0.01 0.31 -0.28 -0.01 -0.68 17 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.71 -0.07 0.03 -0.32 19 1 0.01 0.00 -0.02 0.04 -0.51 -0.15 0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0296 2734.3718 2747.4155 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5590 4.6268 4.7568 IR Inten -- 60.4488 89.6770 13.8997 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 16 1 0.22 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 0.12 -0.02 0.57 -0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 -0.75 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0906 2757.7819 2766.7448 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.8705 213.3849 135.7737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.49 0.03 9 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 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 -- 744.110132621.016053181.25130 X 0.99998 0.00026 0.00618 Y -0.00032 0.99996 0.00940 Z -0.00618 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42537 0.68857 0.56731 Zero-point vibrational energy 356044.9 (Joules/Mol) 85.09677 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.40 166.48 211.64 340.51 389.60 (Kelvin) 426.58 490.75 505.56 620.23 641.22 674.28 803.24 832.33 925.39 995.82 1068.49 1148.76 1195.62 1241.25 1267.97 1298.26 1365.57 1397.89 1416.99 1508.06 1536.84 1560.60 1588.44 1627.83 1655.28 1664.46 1726.38 1779.46 1792.61 1820.26 1825.22 1831.42 1861.97 1948.33 2144.05 2204.66 2357.77 2373.82 3817.10 3820.49 3913.51 3934.15 3952.91 3959.64 3967.83 3980.72 Zero-point correction= 0.135610 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.543 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.581 24.338 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645030D-46 -46.190420 -106.357373 Total V=0 0.153417D+17 16.185873 37.269350 Vib (Bot) 0.845020D-60 -60.073133 -138.323501 Vib (Bot) 1 0.448110D+01 0.651385 1.499868 Vib (Bot) 2 0.176789D+01 0.247455 0.569785 Vib (Bot) 3 0.137962D+01 0.139760 0.321808 Vib (Bot) 4 0.829765D+00 -0.081045 -0.186612 Vib (Bot) 5 0.713417D+00 -0.146657 -0.337690 Vib (Bot) 6 0.642697D+00 -0.191994 -0.442083 Vib (Bot) 7 0.544020D+00 -0.264385 -0.608770 Vib (Bot) 8 0.524601D+00 -0.280171 -0.645118 Vib (Bot) 9 0.403852D+00 -0.393777 -0.906706 Vib (Bot) 10 0.386133D+00 -0.413263 -0.951573 Vib (Bot) 11 0.360325D+00 -0.443306 -1.020749 Vib (Bot) 12 0.278863D+00 -0.554609 -1.277033 Vib (Bot) 13 0.263807D+00 -0.578714 -1.332538 Vib (V=0) 0.200983D+03 2.303160 5.303222 Vib (V=0) 1 0.500891D+01 0.699743 1.611218 Vib (V=0) 2 0.233723D+01 0.368702 0.848968 Vib (V=0) 3 0.196743D+01 0.293899 0.676728 Vib (V=0) 4 0.146877D+01 0.166953 0.384424 Vib (V=0) 5 0.137118D+01 0.137096 0.315675 Vib (V=0) 6 0.131428D+01 0.118689 0.273292 Vib (V=0) 7 0.123889D+01 0.093033 0.214215 Vib (V=0) 8 0.122471D+01 0.088034 0.202705 Vib (V=0) 9 0.114273D+01 0.057942 0.133417 Vib (V=0) 10 0.113174D+01 0.053748 0.123759 Vib (V=0) 11 0.111631D+01 0.047784 0.110026 Vib (V=0) 12 0.107251D+01 0.030400 0.069999 Vib (V=0) 13 0.106533D+01 0.027483 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891659D+06 5.950199 13.700839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002321 0.000003732 -0.000000034 2 6 0.000004659 0.000011397 -0.000003578 3 6 -0.000031006 0.000016572 0.000005483 4 6 -0.000035664 -0.000023255 -0.000001836 5 6 0.000009739 -0.000004827 -0.000007291 6 6 0.000002016 -0.000004028 0.000000619 7 1 0.000002320 0.000000797 0.000002350 8 1 -0.000000332 -0.000001959 0.000002814 9 1 -0.000000361 0.000000106 0.000006139 10 1 0.000002515 0.000001448 -0.000003005 11 8 0.000080818 -0.000069612 -0.000005267 12 16 -0.000184800 -0.000011395 -0.000001157 13 8 0.000059359 0.000016405 0.000051374 14 6 0.000028439 0.000000416 -0.000006931 15 1 -0.000011151 0.000000242 0.000000509 16 1 0.000003679 0.000002162 0.000007233 17 6 0.000067942 0.000090178 -0.000032818 18 1 -0.000001675 -0.000005681 -0.000012917 19 1 0.000005823 -0.000022698 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184800 RMS 0.000035365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098693 RMS 0.000017078 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 --- 0.00151 0.00608 0.00689 0.01162 0.01233 Eigenvalues --- 0.01791 0.01879 0.02273 0.02704 0.02777 Eigenvalues --- 0.02999 0.03639 0.04167 0.04464 0.06150 Eigenvalues --- 0.06934 0.07833 0.08501 0.08717 0.08974 Eigenvalues --- 0.09102 0.10805 0.10930 0.11056 0.11108 Eigenvalues --- 0.13737 0.14583 0.15196 0.15577 0.15941 Eigenvalues --- 0.16372 0.19260 0.21113 0.24588 0.25160 Eigenvalues --- 0.25243 0.25805 0.26360 0.26460 0.27419 Eigenvalues --- 0.27956 0.28123 0.33871 0.38402 0.40356 Eigenvalues --- 0.48304 0.49035 0.52693 0.53122 0.53610 Eigenvalues --- 0.68684 Angle between quadratic step and forces= 72.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046513 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64470 -0.00001 0.00000 -0.00001 -0.00001 2.64469 R3 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65591 -0.00001 0.00000 -0.00001 -0.00001 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 -0.00002 0.00000 -0.00004 -0.00004 2.66178 R7 2.80347 0.00002 0.00000 0.00012 0.00012 2.80359 R8 2.64721 -0.00001 0.00000 -0.00003 -0.00003 2.64719 R9 2.83884 0.00001 0.00000 0.00004 0.00004 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 3.17373 -0.00010 0.00000 -0.00060 -0.00060 3.17314 R14 2.70751 0.00000 0.00000 0.00004 0.00004 2.70755 R15 2.76815 0.00008 0.00000 0.00022 0.00022 2.76838 R16 3.48037 -0.00009 0.00000 -0.00052 -0.00052 3.47985 R17 2.09524 0.00001 0.00000 0.00002 0.00002 2.09525 R18 2.09198 0.00001 0.00000 0.00003 0.00003 2.09201 R19 2.10315 -0.00001 0.00000 -0.00001 -0.00001 2.10314 R20 2.08971 0.00002 0.00000 0.00013 0.00013 2.08984 A1 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09815 A2 2.09225 0.00000 0.00000 -0.00002 -0.00002 2.09224 A3 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A5 2.08990 0.00000 0.00000 -0.00003 -0.00003 2.08987 A6 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A7 2.08228 0.00000 0.00000 -0.00002 -0.00002 2.08226 A8 2.09674 0.00000 0.00000 -0.00013 -0.00013 2.09660 A9 2.10375 0.00000 0.00000 0.00016 0.00016 2.10391 A10 2.09508 0.00001 0.00000 0.00002 0.00002 2.09510 A11 2.08063 -0.00003 0.00000 -0.00005 -0.00005 2.08057 A12 2.10681 0.00002 0.00000 0.00003 0.00003 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09527 0.00000 0.00000 0.00002 0.00002 2.09528 A18 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A19 2.08407 0.00000 0.00000 0.00007 0.00006 2.08413 A20 1.91180 0.00001 0.00000 0.00025 0.00025 1.91205 A21 1.77633 0.00002 0.00000 0.00013 0.00013 1.77646 A22 1.90106 0.00000 0.00000 -0.00001 -0.00001 1.90105 A23 1.97797 -0.00001 0.00000 -0.00010 -0.00010 1.97787 A24 1.96474 0.00000 0.00000 0.00002 0.00002 1.96476 A25 1.79458 0.00001 0.00000 0.00008 0.00008 1.79466 A26 1.91532 -0.00001 0.00000 -0.00002 -0.00002 1.91530 A27 1.90220 0.00000 0.00000 0.00003 0.00003 1.90223 A28 1.98098 0.00000 0.00000 0.00019 0.00019 1.98117 A29 1.91825 0.00000 0.00000 -0.00009 -0.00009 1.91816 A30 1.96202 0.00000 0.00000 -0.00018 -0.00018 1.96184 A31 1.89501 0.00000 0.00000 0.00010 0.00010 1.89511 A32 1.87169 0.00001 0.00000 0.00011 0.00011 1.87180 A33 1.82845 0.00000 0.00000 -0.00015 -0.00015 1.82830 A34 3.68812 0.00003 0.00000 0.00038 0.00038 3.68850 A35 4.38417 0.00000 0.00000 -0.00001 -0.00001 4.38416 D1 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D2 3.13729 0.00000 0.00000 -0.00005 -0.00005 3.13724 D3 -3.13577 0.00000 0.00000 0.00003 0.00003 -3.13574 D4 -0.00284 0.00000 0.00000 -0.00002 -0.00002 -0.00286 D5 0.01098 0.00000 0.00000 -0.00010 -0.00010 0.01087 D6 -3.13653 0.00000 0.00000 -0.00012 -0.00012 -3.13665 D7 -3.13208 0.00000 0.00000 -0.00013 -0.00013 -3.13221 D8 0.00360 0.00000 0.00000 -0.00015 -0.00015 0.00345 D9 -0.01709 0.00000 0.00000 0.00010 0.00010 -0.01700 D10 3.09340 0.00000 0.00000 0.00016 0.00016 3.09356 D11 3.13318 0.00000 0.00000 0.00015 0.00015 3.13333 D12 -0.03951 0.00000 0.00000 0.00021 0.00021 -0.03930 D13 0.01464 0.00000 0.00000 -0.00008 -0.00008 0.01456 D14 -3.08797 0.00000 0.00000 -0.00008 -0.00008 -3.08805 D15 -3.09573 0.00000 0.00000 -0.00014 -0.00014 -3.09587 D16 0.08484 0.00000 0.00000 -0.00014 -0.00014 0.08471 D17 2.46429 0.00000 0.00000 0.00073 0.00073 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 18.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:54:55 2017.