Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo ts 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine opt=noeigen pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.71838 -1.13998 -0.45102 C -1.56515 -1.55535 0.12476 C -0.58443 -0.6062 0.64645 C -0.88553 0.81564 0.51373 C -2.13072 1.19717 -0.14341 C -3.01061 0.27113 -0.59287 H 0.8902 -2.09494 1.12579 H -3.45727 -1.84954 -0.82386 H -1.33627 -2.61443 0.2363 C 0.63184 -1.04382 1.10589 C 0.04249 1.76615 0.85076 H -2.32844 2.26462 -0.24808 H -3.94768 0.55222 -1.06816 H 0.86716 1.59346 1.53263 S 1.98389 -0.16867 -0.60372 O 3.25493 -0.65117 -0.1673 O 1.45918 1.18634 -0.55447 H -0.06727 2.80555 0.56411 H 1.24735 -0.46799 1.78922 Add virtual bond connecting atoms O17 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3718 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0877 estimate D2E/DX2 ! ! R13 R(7,10) 1.0826 estimate D2E/DX2 ! ! R14 R(10,19) 1.0851 estimate D2E/DX2 ! ! R15 R(11,14) 1.0839 estimate D2E/DX2 ! ! R16 R(11,17) 2.0779 estimate D2E/DX2 ! ! R17 R(11,18) 1.0838 estimate D2E/DX2 ! ! R18 R(14,17) 2.2073 estimate D2E/DX2 ! ! R19 R(15,16) 1.4279 estimate D2E/DX2 ! ! R20 R(15,17) 1.4539 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8245 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.53 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6455 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6099 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3788 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0016 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.512 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4938 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6125 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.157 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9054 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.491 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6891 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9982 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3095 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1834 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9386 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8779 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.8355 estimate D2E/DX2 ! ! A20 A(3,10,19) 122.9941 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.6111 estimate D2E/DX2 ! ! A22 A(4,11,14) 124.0138 estimate D2E/DX2 ! ! A23 A(4,11,17) 95.845 estimate D2E/DX2 ! ! A24 A(4,11,18) 122.1095 estimate D2E/DX2 ! ! A25 A(14,11,18) 113.3428 estimate D2E/DX2 ! ! A26 A(17,11,18) 99.0784 estimate D2E/DX2 ! ! A27 A(16,15,17) 128.7442 estimate D2E/DX2 ! ! A28 A(11,17,15) 121.939 estimate D2E/DX2 ! ! A29 A(14,17,15) 107.5011 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1527 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9842 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.897 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0655 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2756 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6133 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7722 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3389 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.5792 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -173.6005 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.4596 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 7.5192 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.7998 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -173.1674 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 172.1385 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.2291 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -1.9187 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -158.8443 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -174.6491 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 28.4253 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.6867 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -178.9519 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 174.0872 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -6.5514 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -22.5757 estimate D2E/DX2 ! ! D26 D(3,4,11,17) 61.8025 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 166.3685 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 165.2345 estimate D2E/DX2 ! ! D29 D(5,4,11,17) -110.3873 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -5.8213 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.1693 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 178.9463 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.4968 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.3877 estimate D2E/DX2 ! ! D35 D(4,11,17,15) -56.642 estimate D2E/DX2 ! ! D36 D(18,11,17,15) 179.4781 estimate D2E/DX2 ! ! D37 D(16,15,17,11) -104.2933 estimate D2E/DX2 ! ! D38 D(16,15,17,14) -76.3034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718377 -1.139978 -0.451019 2 6 0 -1.565151 -1.555353 0.124763 3 6 0 -0.584432 -0.606195 0.646447 4 6 0 -0.885532 0.815643 0.513734 5 6 0 -2.130721 1.197167 -0.143413 6 6 0 -3.010606 0.271128 -0.592873 7 1 0 0.890198 -2.094941 1.125789 8 1 0 -3.457269 -1.849542 -0.823860 9 1 0 -1.336269 -2.614433 0.236297 10 6 0 0.631837 -1.043823 1.105890 11 6 0 0.042486 1.766146 0.850756 12 1 0 -2.328439 2.264616 -0.248076 13 1 0 -3.947684 0.552217 -1.068164 14 1 0 0.867158 1.593455 1.532631 15 16 0 1.983894 -0.168670 -0.603719 16 8 0 3.254933 -0.651169 -0.167302 17 8 0 1.459177 1.186340 -0.554467 18 1 0 -0.067265 2.805549 0.564113 19 1 0 1.247354 -0.467991 1.789223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458267 1.461118 0.000000 4 C 2.848600 2.496959 1.459417 0.000000 5 C 2.429446 2.822792 2.503398 1.458732 0.000000 6 C 1.448013 2.437288 2.862155 2.457034 1.354164 7 H 4.052171 2.705910 2.149574 3.464005 4.644868 8 H 1.090162 2.136947 3.458454 3.937791 3.391928 9 H 2.134630 1.089255 2.183232 3.470671 3.911985 10 C 3.695558 2.459884 1.371830 2.471977 3.770215 11 C 4.214563 3.760840 2.462269 1.370495 2.456611 12 H 3.432856 3.913283 3.476102 2.182168 1.090639 13 H 2.180731 3.397262 3.948832 3.456670 2.138336 14 H 4.925707 4.220570 2.780449 2.171420 3.457376 15 S 4.803968 3.879342 2.889748 3.232828 4.359753 16 O 5.999988 4.912846 3.924912 4.445087 5.694048 17 O 4.782720 4.138211 2.971820 2.603100 3.613371 18 H 4.860666 4.631863 3.451701 2.152167 2.710228 19 H 4.604050 3.444266 2.163441 2.797104 4.233110 6 7 8 9 10 6 C 0.000000 7 H 4.875280 0.000000 8 H 2.179473 4.770935 0.000000 9 H 3.437643 2.453207 2.491512 0.000000 10 C 4.228745 1.082587 4.592810 2.663916 0.000000 11 C 3.693307 3.962607 5.303379 4.633357 2.882422 12 H 2.135001 5.590426 4.304890 5.002413 4.641360 13 H 1.087671 5.935148 2.463460 4.306829 5.314684 14 H 4.615557 3.710838 6.008989 4.923606 2.681925 15 S 5.013838 2.810318 5.699127 4.208428 2.348769 16 O 6.347340 3.057537 6.849878 5.009634 2.942079 17 O 4.562680 3.730121 5.784513 4.783900 2.900845 18 H 4.052797 5.024641 5.923552 5.576203 3.949675 19 H 4.934663 1.792950 5.556110 3.700527 1.085075 11 12 13 14 15 11 C 0.000000 12 H 2.660299 0.000000 13 H 4.591006 2.495357 0.000000 14 H 1.083909 3.719303 5.570549 0.000000 15 S 3.102914 4.964230 5.993247 2.985997 0.000000 16 O 4.147248 6.299394 7.357811 3.691826 1.427867 17 O 2.077941 3.950011 5.468102 2.207308 1.453893 18 H 1.083775 2.462756 4.774881 1.811172 3.796981 19 H 2.706251 4.940043 6.016137 2.111859 2.521558 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 4.849832 2.490599 0.000000 19 H 2.809256 2.876554 3.734325 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 -2.718377 -1.139978 -0.451019 2 6 0 -1.565151 -1.555353 0.124763 3 6 0 -0.584432 -0.606195 0.646447 4 6 0 -0.885532 0.815643 0.513734 5 6 0 -2.130721 1.197167 -0.143413 6 6 0 -3.010606 0.271128 -0.592873 7 1 0 0.890198 -2.094941 1.125789 8 1 0 -3.457269 -1.849542 -0.823860 9 1 0 -1.336269 -2.614433 0.236297 10 6 0 0.631837 -1.043823 1.105890 11 6 0 0.042486 1.766146 0.850756 12 1 0 -2.328439 2.264616 -0.248076 13 1 0 -3.947684 0.552217 -1.068164 14 1 0 0.867158 1.593455 1.532631 15 16 0 1.983894 -0.168670 -0.603719 16 8 0 3.254933 -0.651169 -0.167302 17 8 0 1.459177 1.186340 -0.554467 18 1 0 -0.067265 2.805549 0.564113 19 1 0 1.247354 -0.467991 1.789223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112884 0.6908836 0.5919626 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.136987721328 -2.154246348070 -0.852302541047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.957706352680 -2.939191175811 0.235767751198 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 -1.104416164923 -1.145542358905 1.221607639106 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 -1.673412906605 1.541342023421 0.970816414833 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 -4.026479154777 2.262317718704 -0.271011444215 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 -5.689220700952 0.512357494665 -1.120367751901 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.682230895040 -3.958864369723 2.127432743096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.533291141766 -3.495128087355 -1.556869922158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.525181904672 -4.940562295938 0.446536465703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193999211499 -1.972539253277 2.089829082778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.080286824030 3.337532514449 1.607695695590 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.400112178775 4.279503961288 -0.468795850461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.460041526250 1.043538589796 -2.018537575327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638691078153 3.011193936617 2.896252702452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.749016532558 -0.318739565800 -1.140863721539 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 6.150932215687 -1.230530353658 -0.316155111803 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.757444911763 2.241858166581 -1.047790930042 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.127112657230 5.301719510474 1.066018927681 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.357157689392 -0.884374386815 3.381141310341 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 337.3170031229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776233502E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44365 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03884 -0.01309 0.02283 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27926 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29989 0.33110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29045 -0.16783 0.37551 -0.14894 2 1PX 0.00532 0.08266 -0.03730 0.01592 -0.09564 3 1PY 0.00230 0.06407 -0.03370 0.06208 0.10129 4 1PZ 0.00229 0.04143 -0.01939 0.00851 -0.04710 5 2 C 1S 0.02046 0.31357 -0.15222 0.15299 -0.36895 6 1PX 0.01011 -0.00938 0.02581 -0.16208 -0.04614 7 1PY 0.00879 0.11234 -0.04607 0.01495 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06754 0.38695 -0.10593 -0.27096 -0.31977 10 1PX 0.02937 -0.04240 0.05033 -0.15110 -0.04399 11 1PY 0.00787 0.04432 0.00590 -0.07191 0.19087 12 1PZ -0.00165 -0.03436 0.01764 -0.06425 -0.00618 13 4 C 1S 0.04705 0.38665 -0.09374 -0.29618 0.27751 14 1PX 0.02076 -0.01403 0.05367 -0.17128 -0.05061 15 1PY -0.01161 -0.05884 0.02783 -0.02855 0.20611 16 1PZ 0.00198 -0.02346 0.01596 -0.07350 -0.03553 17 5 C 1S 0.01235 0.31335 -0.14630 0.12578 0.39191 18 1PX 0.00715 0.03507 0.00817 -0.14045 0.02510 19 1PY -0.00487 -0.10196 0.05332 -0.09076 0.00510 20 1PZ 0.00259 0.01688 0.00183 -0.06990 0.01300 21 6 C 1S 0.00693 0.28452 -0.16332 0.35600 0.19448 22 1PX 0.00476 0.10054 -0.04686 0.03780 0.05229 23 1PY -0.00079 -0.01980 0.01450 -0.06048 0.13278 24 1PZ 0.00206 0.05062 -0.02432 0.01931 0.02718 25 7 H 1S 0.03376 0.05443 -0.01882 -0.10071 -0.13833 26 8 H 1S 0.00148 0.08378 -0.05252 0.14490 -0.06086 27 9 H 1S 0.00778 0.09561 -0.04688 0.04017 -0.16973 28 10 C 1S 0.09255 0.17712 -0.02935 -0.29958 -0.30793 29 1PX 0.01508 -0.09347 0.01910 0.07321 0.10420 30 1PY 0.02791 0.04495 0.00931 -0.06392 0.01433 31 1PZ -0.02724 -0.03526 0.00458 0.01838 0.03990 32 11 C 1S 0.03904 0.20248 0.00420 -0.35191 0.29788 33 1PX 0.00703 -0.05692 0.03666 0.04902 -0.08987 34 1PY -0.02376 -0.08029 0.00043 0.08845 -0.01657 35 1PZ -0.00395 -0.02785 -0.00589 0.00472 -0.03658 36 12 H 1S 0.00348 0.09745 -0.04399 0.02716 0.18067 37 13 H 1S 0.00115 0.08088 -0.05035 0.13530 0.07825 38 14 H 1S 0.03051 0.07829 0.01717 -0.15473 0.09024 39 15 S 1S 0.62415 -0.03490 0.04114 0.03670 -0.00782 40 1PX 0.15315 -0.15556 -0.28722 0.00750 0.03911 41 1PY 0.12478 0.09529 0.32011 0.08973 0.01917 42 1PZ 0.11726 -0.01007 -0.05785 -0.04707 -0.01500 43 1D 0 -0.05504 0.00334 -0.01129 -0.01131 -0.00328 44 1D+1 0.02968 -0.01633 -0.02716 0.00321 0.00485 45 1D-1 -0.01118 0.00663 0.01358 0.00005 0.00207 46 1D+2 0.00545 -0.02478 -0.07263 -0.01773 0.00298 47 1D-2 -0.07479 0.00617 -0.00819 -0.01075 -0.00621 48 16 O 1S 0.47643 -0.24401 -0.49711 -0.03432 0.04955 49 1PX -0.23620 0.07413 0.13661 0.01027 -0.00387 50 1PY 0.11705 -0.02569 -0.02515 0.01213 0.00987 51 1PZ -0.06834 0.03244 0.05106 -0.00949 -0.00914 52 17 O 1S 0.40307 0.17209 0.59205 0.15133 0.03341 53 1PX 0.10524 -0.01916 0.04836 0.06492 -0.01661 54 1PY -0.21448 -0.04571 -0.17578 -0.05215 0.01444 55 1PZ 0.01642 0.01604 -0.00717 -0.04661 0.01548 56 18 H 1S 0.00919 0.06774 0.00090 -0.12343 0.14050 57 19 H 1S 0.05523 0.06381 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30811 0.26581 0.10555 0.14551 -0.19167 2 1PX 0.08565 -0.18385 -0.14766 -0.00137 0.05205 3 1PY -0.16064 0.08733 0.17028 -0.11659 0.12761 4 1PZ 0.04256 -0.09418 -0.07208 -0.00371 0.02521 5 2 C 1S 0.26838 -0.20908 -0.29714 -0.04883 0.12723 6 1PX -0.17802 -0.11901 -0.02562 -0.16430 0.19330 7 1PY -0.03355 -0.05232 0.20081 -0.04613 0.03847 8 1PZ -0.08745 -0.06517 -0.00812 -0.09066 0.09384 9 3 C 1S -0.15300 -0.16663 0.20036 -0.16258 0.13009 10 1PX -0.14893 0.23831 -0.02324 0.05167 -0.10678 11 1PY 0.04237 -0.03083 0.31802 0.09757 -0.10789 12 1PZ -0.06097 0.10571 0.00149 0.00067 -0.07647 13 4 C 1S 0.10526 -0.20149 0.22707 0.14005 -0.15574 14 1PX 0.14439 0.18321 0.10347 -0.08951 0.12488 15 1PY 0.13548 0.11261 -0.28262 0.08279 -0.05995 16 1PZ 0.06290 0.08341 0.06122 -0.03760 0.06831 17 5 C 1S -0.29640 -0.17202 -0.28257 0.08106 -0.10915 18 1PX 0.14325 -0.15730 0.06829 0.15548 -0.19417 19 1PY 0.05009 -0.02315 -0.18796 0.05885 -0.06542 20 1PZ 0.07049 -0.08483 0.03764 0.08286 -0.10088 21 6 C 1S -0.25347 0.30961 0.09797 -0.16785 0.18865 22 1PX -0.03501 -0.12676 -0.06207 0.05794 -0.07496 23 1PY -0.20857 -0.13706 -0.22854 -0.06915 0.10486 24 1PZ -0.01926 -0.06664 -0.03096 0.02956 -0.03903 25 7 H 1S -0.14470 0.15785 -0.17708 0.06745 -0.15039 26 8 H 1S 0.15549 0.17759 0.05641 0.11274 -0.16624 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02160 0.06549 28 10 C 1S -0.32731 0.32712 -0.16773 0.10094 -0.24090 29 1PX 0.03945 0.09170 -0.07844 0.16438 -0.11437 30 1PY 0.00043 0.01060 0.15466 0.00913 0.03068 31 1PZ 0.01143 0.05287 -0.03181 0.01547 -0.11703 32 11 C 1S 0.37819 0.26306 -0.15396 -0.11664 0.20954 33 1PX -0.01657 0.09875 -0.03083 -0.14316 0.11426 34 1PY 0.00053 0.04048 -0.18316 -0.06429 0.09308 35 1PZ -0.00079 0.05374 0.00333 -0.01977 0.09776 36 12 H 1S -0.12272 -0.06710 -0.24896 0.04948 -0.06184 37 13 H 1S -0.12194 0.19835 0.04971 -0.12436 0.15272 38 14 H 1S 0.16100 0.18876 -0.07482 -0.11680 0.17099 39 15 S 1S -0.03709 0.01421 0.00775 0.41376 0.31717 40 1PX 0.04399 -0.04528 0.00504 -0.07478 -0.00703 41 1PY 0.01869 -0.04690 0.01638 -0.03757 -0.00535 42 1PZ -0.01793 0.06680 -0.02190 0.00021 -0.04351 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00014 44 1D+1 0.00512 -0.00718 0.00104 -0.00661 -0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00185 -0.00832 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 48 16 O 1S 0.06762 -0.04550 0.01002 -0.41200 -0.29660 49 1PX 0.00663 -0.01565 0.00528 -0.19162 -0.15656 50 1PY 0.00848 -0.01254 0.00730 0.05154 0.06851 51 1PZ -0.00959 0.02530 -0.01153 -0.04635 -0.07757 52 17 O 1S 0.05051 -0.04621 -0.03649 -0.41131 -0.30367 53 1PX -0.03118 -0.04677 0.00916 0.08620 0.05606 54 1PY 0.03596 0.02005 -0.03576 -0.24649 -0.16222 55 1PZ 0.03216 0.06663 -0.02035 -0.03948 0.01664 56 18 H 1S 0.17363 0.12870 -0.17566 -0.08355 0.13062 57 19 H 1S -0.12882 0.21032 -0.07594 0.10793 -0.17714 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56139 -0.54489 1 1 C 1S -0.03272 -0.03113 -0.18268 -0.00432 -0.02843 2 1PX 0.27511 0.12705 0.10988 0.00959 -0.16939 3 1PY 0.18991 -0.27657 0.12773 -0.00342 -0.10032 4 1PZ 0.14156 0.06507 0.05642 0.09739 -0.02911 5 2 C 1S -0.00748 0.07971 0.17719 0.00429 0.00149 6 1PX -0.12532 -0.20472 0.06605 -0.09703 0.06604 7 1PY 0.25006 -0.18306 -0.20865 -0.02390 -0.07536 8 1PZ -0.05741 -0.09877 0.03373 0.08263 0.11056 9 3 C 1S -0.10300 -0.02734 -0.21071 -0.00373 0.03522 10 1PX -0.15029 0.07581 -0.14926 -0.06069 -0.17284 11 1PY 0.07299 0.27018 0.03598 0.01860 0.08678 12 1PZ -0.06410 0.05653 -0.06080 0.23579 0.05429 13 4 C 1S -0.09591 -0.01551 0.21245 0.01726 0.06747 14 1PX -0.11841 0.18837 0.11581 -0.07684 -0.14059 15 1PY -0.14142 -0.20245 0.13188 0.00401 -0.14873 16 1PZ -0.05573 0.10837 0.04897 0.23940 0.02294 17 5 C 1S -0.00208 0.07563 -0.17456 -0.00563 0.01410 18 1PX -0.00472 -0.25136 0.03369 -0.08446 0.05767 19 1PY -0.27971 0.06202 -0.22368 -0.04697 0.00861 20 1PZ -0.00071 -0.12402 0.01626 0.08631 0.08624 21 6 C 1S -0.04179 -0.02305 0.19245 0.01165 -0.01734 22 1PX 0.32492 0.00216 -0.13987 0.00295 -0.14069 23 1PY -0.04222 0.31661 0.03660 0.02911 0.02754 24 1PZ 0.16627 0.00450 -0.07117 0.09384 -0.02230 25 7 H 1S 0.07759 -0.20237 0.17716 0.01969 0.04172 26 8 H 1S -0.25366 0.03097 -0.21556 -0.02961 0.12444 27 9 H 1S -0.17873 0.11331 0.24420 0.01032 0.07231 28 10 C 1S 0.07087 -0.06154 0.02575 0.06336 -0.01161 29 1PX 0.25882 0.06932 0.28168 -0.06735 0.09052 30 1PY -0.00759 0.30600 -0.17532 0.00307 -0.04050 31 1PZ 0.12399 0.06827 0.11829 0.26272 0.15581 32 11 C 1S 0.05907 -0.05713 -0.02333 0.05248 -0.03554 33 1PX 0.23425 0.18042 -0.20852 -0.08216 0.13034 34 1PY 0.11906 -0.26767 -0.27728 0.01642 0.03449 35 1PZ 0.09845 0.13158 -0.07995 0.24750 0.06112 36 12 H 1S -0.17840 0.10807 -0.25041 -0.03113 0.00028 37 13 H 1S -0.25653 0.03840 0.20750 -0.01924 0.09054 38 14 H 1S 0.18785 0.15700 -0.12325 0.08711 0.08520 39 15 S 1S -0.00365 -0.03344 -0.02010 -0.07731 -0.01237 40 1PX -0.01564 -0.05012 -0.02915 0.20631 0.31382 41 1PY -0.03572 0.00329 -0.01839 0.30788 -0.12372 42 1PZ 0.10653 0.12515 0.02467 -0.27380 0.02544 43 1D 0 0.01296 0.00984 0.00222 -0.01955 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63782 52 17 O 1S 0.00000 1.88481 53 1PX 0.00000 0.00000 1.62246 54 1PY 0.00000 0.00000 0.00000 1.50558 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62599 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 0.85223 57 19 H 1S 0.00000 0.82140 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00231 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07767 8 1PZ 1.05535 9 3 C 1S 1.08878 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87188 13 4 C 1S 1.08699 14 1PX 0.99502 15 1PY 0.97829 16 1PZ 1.08210 17 5 C 1S 1.10997 18 1PX 0.96137 19 1PY 1.05514 20 1PZ 0.94335 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06146 25 7 H 1S 0.82330 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12852 29 1PX 1.08290 30 1PY 1.17448 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96664 34 1PY 1.06759 35 1PZ 0.91760 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85238 39 15 S 1S 1.88046 40 1PX 0.80203 41 1PY 0.82770 42 1PZ 0.81828 43 1D 0 0.07274 44 1D+1 0.05377 45 1D-1 0.04772 46 1D+2 0.09634 47 1D-2 0.20281 48 16 O 1S 1.87490 49 1PX 1.49500 50 1PY 1.62551 51 1PZ 1.63782 52 17 O 1S 1.88481 53 1PX 1.62246 54 1PY 1.50558 55 1PZ 1.62599 56 18 H 1S 0.85223 57 19 H 1S 0.82140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069823 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852384 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633223 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638842 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852232 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821402 Mulliken charges: 1 1 C -0.055111 2 C -0.259781 3 C 0.204481 4 C -0.142399 5 C -0.069823 6 C -0.221103 7 H 0.176702 8 H 0.141278 9 H 0.160588 10 C -0.543404 11 C -0.089319 12 H 0.143331 13 H 0.154488 14 H 0.147616 15 S 1.198156 16 O -0.633223 17 O -0.638842 18 H 0.147768 19 H 0.178598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099193 3 C 0.204481 4 C -0.142399 5 C 0.073508 6 C -0.066616 10 C -0.188104 11 C 0.206065 15 S 1.198156 16 O -0.633223 17 O -0.638842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8217 Y= 0.5573 Z= -0.3799 Tot= 2.9012 N-N= 3.373170031229D+02 E-N=-6.031506009401D+02 KE=-3.430476044180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903656 2 O -1.101679 -1.079860 3 O -1.080563 -0.893044 4 O -1.018460 -1.014056 5 O -0.992448 -1.003338 6 O -0.905696 -0.908858 7 O -0.848912 -0.859787 8 O -0.775901 -0.777239 9 O -0.747661 -0.660509 10 O -0.716775 -0.679309 11 O -0.636866 -0.621377 12 O -0.613541 -0.579001 13 O -0.593771 -0.609631 14 O -0.561392 -0.453703 15 O -0.544886 -0.420907 16 O -0.540166 -0.425605 17 O -0.531529 -0.525535 18 O -0.518631 -0.427102 19 O -0.513124 -0.530825 20 O -0.496815 -0.469487 21 O -0.481660 -0.445778 22 O -0.457811 -0.442658 23 O -0.443646 -0.332473 24 O -0.436220 -0.436634 25 O -0.427607 -0.277528 26 O -0.401423 -0.384032 27 O -0.380409 -0.366199 28 O -0.343870 -0.288724 29 O -0.312848 -0.335524 30 V -0.038841 -0.289049 31 V -0.013094 -0.178035 32 V 0.022832 -0.163693 33 V 0.030637 -0.238831 34 V 0.040725 -0.195651 35 V 0.088659 -0.206016 36 V 0.100933 -0.068724 37 V 0.138630 -0.214496 38 V 0.140101 -0.210258 39 V 0.156046 -0.225809 40 V 0.165477 -0.197080 41 V 0.179579 -0.216172 42 V 0.185501 -0.207836 43 V 0.189858 -0.214366 44 V 0.203141 -0.217401 45 V 0.205692 -0.238993 46 V 0.209840 -0.244503 47 V 0.210881 -0.255969 48 V 0.212353 -0.238418 49 V 0.219687 -0.221984 50 V 0.221218 -0.212589 51 V 0.222676 -0.224491 52 V 0.234439 -0.256050 53 V 0.279255 -0.063815 54 V 0.288654 -0.119640 55 V 0.294550 -0.095706 56 V 0.299893 -0.102752 57 V 0.331099 -0.035816 Total kinetic energy from orbitals=-3.430476044180D+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 -0.000001697 0.000002435 -0.000000920 2 6 0.000003445 0.000002688 0.000003715 3 6 -0.000018936 0.000004429 0.000003576 4 6 -0.000008531 -0.000013486 -0.000003116 5 6 0.000001689 -0.000000586 0.000001950 6 6 -0.000000496 -0.000002832 0.000000084 7 1 -0.000007620 -0.000009158 0.000010823 8 1 -0.000000052 -0.000000124 0.000000003 9 1 -0.000000079 -0.000000303 -0.000000208 10 6 0.000004420 -0.000005743 -0.000000043 11 6 0.000007458 0.000000993 -0.000002067 12 1 -0.000000005 0.000000070 -0.000000179 13 1 -0.000000037 0.000000038 -0.000000225 14 1 -0.000001665 -0.000001061 0.000002301 15 16 0.000012577 0.000001508 -0.000024041 16 8 0.000007685 -0.000000168 0.000000553 17 8 0.000006469 0.000017516 -0.000004660 18 1 -0.000000859 0.000002943 0.000002866 19 1 -0.000003767 0.000000843 0.000009586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024041 RMS 0.000006472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096635 RMS 0.000019748 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01037 0.01308 0.01590 0.01724 0.01846 Eigenvalues --- 0.01935 0.02026 0.02087 0.02187 0.02390 Eigenvalues --- 0.02461 0.02479 0.02892 0.02918 0.04552 Eigenvalues --- 0.05857 0.07364 0.12349 0.15766 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19331 0.21230 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34060 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35339 0.35388 Eigenvalues --- 0.35490 0.35542 0.35684 0.37003 0.38075 Eigenvalues --- 0.50627 0.50882 0.51676 0.53326 0.94222 Eigenvalues --- 1.06542 RFO step: Lambda=-4.49709774D-07 EMin= 1.03741858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00189908 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00000 0.00000 2.55916 R2 2.73635 -0.00001 0.00000 -0.00002 -0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75790 0.00001 0.00000 0.00002 0.00002 2.75792 R7 2.59238 0.00001 0.00000 0.00001 0.00001 2.59239 R8 2.75660 0.00000 0.00000 0.00000 0.00000 2.75661 R9 2.58986 0.00003 0.00000 0.00006 0.00006 2.58992 R10 2.55900 0.00000 0.00000 0.00000 0.00000 2.55900 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04579 0.00001 0.00000 0.00002 0.00002 2.04581 R14 2.05049 0.00000 0.00000 0.00001 0.00001 2.05051 R15 2.04829 0.00001 0.00000 -0.00002 -0.00002 2.04828 R16 3.92674 0.00003 0.00000 0.00016 0.00016 3.92690 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04804 R18 4.17121 0.00000 0.00000 0.00070 0.00070 4.17191 R19 2.69828 0.00001 0.00000 0.00001 0.00001 2.69828 R20 2.74746 0.00001 0.00000 0.00001 0.00001 2.74747 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00001 0.00000 0.00001 0.00001 2.12251 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04206 0.00000 0.00000 -0.00001 -0.00001 2.04206 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10301 -0.00002 0.00000 -0.00004 -0.00004 2.10297 A9 2.12254 0.00002 0.00000 0.00012 0.00012 2.12266 A10 2.06223 -0.00001 0.00000 -0.00003 -0.00003 2.06220 A11 2.11020 0.00005 0.00000 0.00022 0.00022 2.11042 A12 2.10296 -0.00004 0.00000 -0.00012 -0.00012 2.10285 A13 2.12388 0.00001 0.00000 0.00003 0.00003 2.12391 A14 2.04200 0.00000 0.00000 -0.00001 -0.00001 2.04199 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11724 A16 2.09760 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12643 -0.00001 0.00000 -0.00010 -0.00010 2.12633 A20 2.14665 0.00000 0.00000 -0.00008 -0.00008 2.14657 A21 1.94798 0.00000 0.00000 -0.00004 -0.00004 1.94794 A22 2.16445 -0.00001 0.00000 0.00001 0.00001 2.16446 A23 1.67281 0.00010 0.00000 0.00048 0.00048 1.67329 A24 2.13121 -0.00001 0.00000 -0.00008 -0.00008 2.13114 A25 1.97821 0.00001 0.00000 0.00001 0.00001 1.97821 A26 1.72924 -0.00007 0.00000 -0.00039 -0.00039 1.72886 A27 2.24701 -0.00001 0.00000 -0.00002 -0.00002 2.24699 A28 2.12824 0.00006 0.00000 0.00036 0.00036 2.12860 A29 1.87625 0.00004 0.00000 -0.00001 -0.00001 1.87624 D1 0.02012 0.00000 0.00000 -0.00013 -0.00013 0.01999 D2 3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14100 D3 -3.12234 0.00000 0.00000 0.00009 0.00009 -3.12226 D4 -0.00114 0.00000 0.00000 -0.00010 -0.00010 -0.00124 D5 -0.00481 0.00000 0.00000 0.00019 0.00019 -0.00462 D6 3.13484 0.00000 0.00000 0.00021 0.00021 3.13505 D7 3.13762 0.00000 0.00000 -0.00002 -0.00002 3.13759 D8 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00592 D9 -0.01011 0.00000 0.00000 -0.00027 -0.00027 -0.01038 D10 -3.02990 -0.00002 0.00000 -0.00102 -0.00102 -3.03092 D11 -3.13216 0.00000 0.00000 -0.00009 -0.00009 -3.13225 D12 0.13123 -0.00001 0.00000 -0.00085 -0.00085 0.13039 D13 -0.01396 0.00001 0.00000 0.00060 0.00060 -0.01336 D14 -3.02234 0.00000 0.00000 -0.00006 -0.00006 -3.02240 D15 3.00438 0.00002 0.00000 0.00135 0.00135 3.00574 D16 -0.00400 0.00001 0.00000 0.00070 0.00070 -0.00330 D17 -0.03349 -0.00001 0.00000 -0.00005 -0.00005 -0.03354 D18 -2.77236 0.00001 0.00000 0.00066 0.00066 -2.77170 D19 -3.04820 -0.00002 0.00000 -0.00083 -0.00083 -3.04903 D20 0.49612 0.00000 0.00000 -0.00012 -0.00012 0.49599 D21 0.02944 -0.00001 0.00000 -0.00057 -0.00057 0.02887 D22 -3.12330 -0.00001 0.00000 -0.00039 -0.00039 -3.12369 D23 3.03840 0.00001 0.00000 0.00011 0.00011 3.03850 D24 -0.11434 0.00001 0.00000 0.00029 0.00029 -0.11405 D25 -0.39402 0.00001 0.00000 0.00097 0.00097 -0.39305 D26 1.07866 0.00005 0.00000 0.00165 0.00165 1.08031 D27 2.90368 0.00004 0.00000 0.00148 0.00148 2.90516 D28 2.88389 -0.00001 0.00000 0.00029 0.00029 2.88418 D29 -1.92662 0.00004 0.00000 0.00097 0.00097 -1.92565 D30 -0.10160 0.00002 0.00000 0.00080 0.00080 -0.10080 D31 -0.02041 0.00000 0.00000 0.00018 0.00018 -0.02023 D32 3.12320 0.00000 0.00000 0.00016 0.00016 3.12336 D33 3.13281 0.00000 0.00000 -0.00002 -0.00002 3.13279 D34 -0.00677 0.00000 0.00000 -0.00004 -0.00004 -0.00680 D35 -0.98859 -0.00001 0.00000 -0.00090 -0.00090 -0.98949 D36 3.13248 -0.00001 0.00000 -0.00085 -0.00085 3.13163 D37 -1.82026 0.00000 0.00000 0.00009 0.00009 -1.82018 D38 -1.33174 0.00000 0.00000 -0.00020 -0.00020 -1.33194 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006656 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-2.248649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718685 -1.139988 -0.451136 2 6 0 -1.565757 -1.555671 0.125019 3 6 0 -0.584842 -0.606789 0.646826 4 6 0 -0.885236 0.815155 0.513518 5 6 0 -2.130333 1.196985 -0.143628 6 6 0 -3.010452 0.271191 -0.593132 7 1 0 0.888102 -2.096303 1.128756 8 1 0 -3.457758 -1.849352 -0.823997 9 1 0 -1.337357 -2.614816 0.236925 10 6 0 0.630671 -1.044967 1.107759 11 6 0 0.042870 1.765585 0.850633 12 1 0 -2.327707 2.264486 -0.248415 13 1 0 -3.947390 0.552539 -1.068546 14 1 0 0.867660 1.592719 1.532307 15 16 0 1.985862 -0.166576 -0.606063 16 8 0 3.257810 -0.647647 -0.170708 17 8 0 1.459402 1.187720 -0.555674 18 1 0 -0.067231 2.805135 0.564647 19 1 0 1.245664 -0.469239 1.791660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458273 1.461113 0.000000 4 C 2.848627 2.496969 1.459429 0.000000 5 C 2.429437 2.822770 2.503390 1.458733 0.000000 6 C 1.448004 2.437275 2.862154 2.457055 1.354164 7 H 4.052099 2.705771 2.149529 3.464078 4.644961 8 H 1.090162 2.136948 3.458458 3.937819 3.391922 9 H 2.134622 1.089256 2.183224 3.470679 3.911964 10 C 3.695587 2.459856 1.371835 2.472074 3.770340 11 C 4.214634 3.760975 2.462462 1.370527 2.456557 12 H 3.432841 3.913262 3.476098 2.182161 1.090639 13 H 2.180725 3.397252 3.948832 3.456687 2.138336 14 H 4.925810 4.220703 2.780589 2.171447 3.457358 15 S 4.806693 3.883049 2.893448 3.234264 4.360758 16 O 6.003293 4.917191 3.928869 4.446660 5.695216 17 O 4.783885 4.140184 2.974089 2.603709 3.613318 18 H 4.860660 4.632006 3.451942 2.152154 2.710016 19 H 4.603922 3.444142 2.163404 2.797150 4.233084 6 7 8 9 10 6 C 0.000000 7 H 4.875311 0.000000 8 H 2.179469 4.770821 0.000000 9 H 3.437627 2.452934 2.491504 0.000000 10 C 4.228839 1.082598 4.592817 2.663814 0.000000 11 C 3.693298 3.963073 5.303448 4.633527 2.882851 12 H 2.134993 5.590573 4.304878 5.002393 4.641518 13 H 1.087671 5.935191 2.463458 4.306816 5.314788 14 H 4.615591 3.711085 6.009099 4.923765 2.682125 15 S 5.015473 2.817539 5.701950 4.212873 2.354847 16 O 6.349317 3.066387 6.853448 5.015125 2.948593 17 O 4.563007 3.734769 5.785696 4.786372 2.904943 18 H 4.052638 5.025433 5.923535 5.576422 3.950358 19 H 4.934572 1.792939 5.555948 3.700365 1.085081 11 12 13 14 15 11 C 0.000000 12 H 2.660159 0.000000 13 H 4.590959 2.495346 0.000000 14 H 1.083901 3.719222 5.570559 0.000000 15 S 3.103294 4.964359 5.994540 2.986323 0.000000 16 O 4.147610 6.299568 7.359448 3.692197 1.427871 17 O 2.078026 3.949181 5.468080 2.207679 1.453897 18 H 1.083778 2.462341 4.774636 1.811171 3.796949 19 H 2.706784 4.940055 6.016031 2.112302 2.527564 16 17 18 19 16 O 0.000000 17 O 2.598277 0.000000 18 H 4.849572 2.490333 0.000000 19 H 2.816283 2.881176 3.735074 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 -2.719821 -1.137980 -0.453170 2 6 0 -1.567574 -1.555109 0.123300 3 6 0 -0.586227 -0.607489 0.646583 4 6 0 -0.885414 0.814815 0.514413 5 6 0 -2.129809 1.198241 -0.143135 6 6 0 -3.010387 0.273561 -0.594033 7 1 0 0.885245 -2.098615 1.128025 8 1 0 -3.459229 -1.846413 -0.827138 9 1 0 -1.340080 -2.614538 0.234361 10 6 0 0.628659 -1.047057 1.107847 11 6 0 0.043238 1.764197 0.852974 12 1 0 -2.326275 2.265994 -0.247051 13 1 0 -3.946812 0.556091 -1.069755 14 1 0 0.867476 1.590046 1.534988 15 16 0 1.985587 -0.168149 -0.604335 16 8 0 3.256889 -0.650630 -0.168653 17 8 0 1.460168 1.186516 -0.553008 18 1 0 -0.065866 2.804099 0.567886 19 1 0 1.243691 -0.472450 1.792657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100262 0.6901897 0.5915981 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 337.2541519859 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 0.000150 0.000227 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372612169303E-02 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9999 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 0.000048682 -0.000080352 0.000037803 2 6 -0.000091093 -0.000036201 -0.000078129 3 6 0.000457650 -0.000149470 0.000112667 4 6 0.000145333 0.000245265 0.000075900 5 6 -0.000060696 -0.000010951 -0.000064026 6 6 0.000016859 0.000086753 0.000001582 7 1 0.000049134 0.000076915 -0.000091840 8 1 0.000002972 0.000002591 -0.000000468 9 1 0.000003433 0.000001434 -0.000007064 10 6 -0.000327526 0.000075749 0.000090726 11 6 -0.000288885 -0.000076648 0.000100588 12 1 -0.000002078 -0.000001007 0.000002429 13 1 0.000000494 -0.000000464 0.000002615 14 1 0.000006663 -0.000012620 -0.000034846 15 16 -0.000061178 0.000156022 0.000245958 16 8 -0.000194140 0.000025970 -0.000030404 17 8 0.000205951 -0.000310862 -0.000102212 18 1 0.000014149 -0.000009036 -0.000008116 19 1 0.000074276 0.000016913 -0.000253166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457650 RMS 0.000129762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000577947 RMS 0.000161355 Search for a local minimum. Step number 2 out of a maximum of 97 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 1 2 DE= 1.64D-06 DEPred=-2.25D-07 R=-7.30D+00 Trust test=-7.30D+00 RLast= 4.09D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01066 0.01397 0.01640 0.01729 0.01846 Eigenvalues --- 0.01982 0.02026 0.02087 0.02190 0.02387 Eigenvalues --- 0.02397 0.02729 0.02897 0.04521 0.05738 Eigenvalues --- 0.05948 0.08256 0.12347 0.15771 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.20142 0.21998 0.22401 0.23856 0.24353 Eigenvalues --- 0.24736 0.24986 0.33741 0.34739 0.34794 Eigenvalues --- 0.34899 0.35083 0.35144 0.35326 0.35480 Eigenvalues --- 0.35541 0.35646 0.36951 0.37798 0.44618 Eigenvalues --- 0.50697 0.51676 0.53310 0.75270 0.99255 Eigenvalues --- 1.10682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.61152785D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.10819 0.89181 Iteration 1 RMS(Cart)= 0.00160482 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00003 0.00000 -0.00001 -0.00001 2.55915 R2 2.73633 0.00011 0.00001 0.00001 0.00002 2.73636 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00007 0.00001 0.00001 0.00002 2.76113 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75792 0.00001 -0.00002 0.00003 0.00001 2.75793 R7 2.59239 -0.00032 -0.00001 -0.00006 -0.00007 2.59232 R8 2.75661 0.00003 0.00000 0.00001 0.00001 2.75662 R9 2.58992 -0.00033 -0.00005 -0.00001 -0.00006 2.58986 R10 2.55900 -0.00002 0.00000 -0.00001 -0.00001 2.55899 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 -0.00006 -0.00002 0.00000 -0.00002 2.04580 R14 2.05051 -0.00011 -0.00001 -0.00002 -0.00003 2.05047 R15 2.04828 -0.00006 0.00001 0.00000 0.00001 2.04829 R16 3.92690 -0.00002 -0.00014 0.00028 0.00014 3.92704 R17 2.04804 -0.00001 -0.00001 0.00000 0.00000 2.04804 R18 4.17191 -0.00003 -0.00063 0.00007 -0.00055 4.17136 R19 2.69828 -0.00019 -0.00001 -0.00001 -0.00002 2.69827 R20 2.74747 -0.00027 -0.00001 -0.00002 -0.00003 2.74744 A1 2.10878 0.00002 0.00001 0.00000 0.00001 2.10879 A2 2.12110 -0.00001 0.00000 0.00000 0.00000 2.12110 A3 2.05331 -0.00001 0.00000 0.00000 0.00000 2.05330 A4 2.12251 -0.00004 -0.00001 0.00001 -0.00001 2.12250 A5 2.11845 0.00002 0.00001 0.00000 0.00001 2.11845 A6 2.04206 0.00002 0.00001 0.00000 0.00001 2.04206 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10297 0.00012 0.00004 -0.00002 0.00002 2.10299 A9 2.12266 -0.00013 -0.00011 0.00003 -0.00008 2.12258 A10 2.06220 0.00005 0.00002 -0.00001 0.00002 2.06222 A11 2.11042 -0.00036 -0.00020 0.00004 -0.00015 2.11027 A12 2.10285 0.00030 0.00010 0.00000 0.00010 2.10295 A13 2.12391 -0.00005 -0.00003 0.00000 -0.00002 2.12388 A14 2.04199 0.00003 0.00001 0.00000 0.00001 2.04200 A15 2.11724 0.00002 0.00001 0.00000 0.00001 2.11724 A16 2.09759 0.00002 0.00000 0.00000 0.00000 2.09760 A17 2.05842 -0.00001 0.00000 0.00000 0.00000 2.05842 A18 2.12717 -0.00001 0.00000 0.00000 0.00000 2.12717 A19 2.12633 0.00004 0.00009 0.00002 0.00011 2.12644 A20 2.14657 0.00007 0.00007 0.00006 0.00013 2.14671 A21 1.94794 -0.00001 0.00004 0.00005 0.00009 1.94803 A22 2.16446 0.00002 -0.00001 -0.00005 -0.00005 2.16440 A23 1.67329 -0.00058 -0.00042 0.00018 -0.00025 1.67304 A24 2.13114 0.00011 0.00007 0.00003 0.00010 2.13123 A25 1.97821 -0.00010 -0.00001 0.00001 0.00001 1.97822 A26 1.72886 0.00046 0.00034 -0.00005 0.00029 1.72915 A27 2.24699 0.00009 0.00002 0.00002 0.00004 2.24703 A28 2.12860 -0.00052 -0.00032 -0.00004 -0.00036 2.12824 A29 1.87624 -0.00036 0.00000 0.00005 0.00006 1.87630 D1 0.01999 0.00004 0.00012 -0.00001 0.00011 0.02009 D2 3.14100 0.00008 0.00028 0.00005 0.00033 3.14133 D3 -3.12226 -0.00001 -0.00008 -0.00004 -0.00011 -3.12237 D4 -0.00124 0.00003 0.00009 0.00003 0.00012 -0.00113 D5 -0.00462 -0.00003 -0.00017 -0.00004 -0.00021 -0.00483 D6 3.13505 -0.00003 -0.00018 0.00001 -0.00018 3.13487 D7 3.13759 0.00001 0.00002 -0.00002 0.00000 3.13759 D8 -0.00592 0.00001 0.00000 0.00003 0.00003 -0.00589 D9 -0.01038 0.00002 0.00024 0.00008 0.00032 -0.01006 D10 -3.03092 0.00015 0.00091 0.00007 0.00098 -3.02994 D11 -3.13225 -0.00001 0.00008 0.00002 0.00010 -3.13215 D12 0.13039 0.00011 0.00075 0.00001 0.00076 0.13115 D13 -0.01336 -0.00009 -0.00054 -0.00009 -0.00063 -0.01399 D14 -3.02240 -0.00004 0.00005 -0.00037 -0.00032 -3.02272 D15 3.00574 -0.00019 -0.00121 -0.00008 -0.00129 3.00445 D16 -0.00330 -0.00015 -0.00062 -0.00036 -0.00098 -0.00428 D17 -0.03354 0.00004 0.00004 -0.00010 -0.00006 -0.03359 D18 -2.77170 -0.00027 -0.00058 -0.00054 -0.00112 -2.77282 D19 -3.04903 0.00016 0.00074 -0.00011 0.00062 -3.04841 D20 0.49599 -0.00015 0.00011 -0.00055 -0.00044 0.49555 D21 0.02887 0.00009 0.00051 0.00004 0.00055 0.02942 D22 -3.12369 0.00005 0.00035 -0.00002 0.00033 -3.12336 D23 3.03850 0.00000 -0.00010 0.00032 0.00022 3.03873 D24 -0.11405 -0.00004 -0.00026 0.00026 0.00000 -0.11405 D25 -0.39305 -0.00004 -0.00087 0.00026 -0.00060 -0.39365 D26 1.08031 -0.00042 -0.00147 0.00027 -0.00120 1.07911 D27 2.90516 -0.00023 -0.00132 0.00034 -0.00098 2.90418 D28 2.88418 0.00002 -0.00026 -0.00002 -0.00028 2.88390 D29 -1.92565 -0.00036 -0.00086 -0.00001 -0.00088 -1.92653 D30 -0.10080 -0.00017 -0.00072 0.00006 -0.00066 -0.10146 D31 -0.02023 -0.00003 -0.00016 0.00003 -0.00013 -0.02036 D32 3.12336 -0.00003 -0.00014 -0.00002 -0.00016 3.12320 D33 3.13279 0.00001 0.00002 0.00009 0.00010 3.13290 D34 -0.00680 0.00001 0.00003 0.00004 0.00007 -0.00673 D35 -0.98949 0.00015 0.00080 0.00026 0.00106 -0.98842 D36 3.13163 0.00009 0.00076 0.00020 0.00096 3.13259 D37 -1.82018 0.00005 -0.00008 0.00003 -0.00005 -1.82022 D38 -1.33194 0.00003 0.00017 0.00007 0.00024 -1.33170 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005784 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.675551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718574 -1.140013 -0.450898 2 6 0 -1.565417 -1.555457 0.124961 3 6 0 -0.584545 -0.606356 0.646482 4 6 0 -0.885461 0.815519 0.513570 5 6 0 -2.130612 1.197103 -0.143631 6 6 0 -3.010605 0.271116 -0.592978 7 1 0 0.889727 -2.095293 1.126246 8 1 0 -3.457561 -1.849532 -0.823634 9 1 0 -1.336682 -2.614552 0.236650 10 6 0 0.631598 -1.044123 1.106036 11 6 0 0.042477 1.766018 0.850813 12 1 0 -2.328223 2.264562 -0.248396 13 1 0 -3.947650 0.552260 -1.068301 14 1 0 0.867088 1.593219 1.532729 15 16 0 1.984517 -0.168003 -0.604164 16 8 0 3.255489 -0.650568 -0.167647 17 8 0 1.459641 1.186915 -0.554459 18 1 0 -0.067350 2.805488 0.564435 19 1 0 1.247434 -0.468138 1.788936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354245 0.000000 3 C 2.458274 1.461125 0.000000 4 C 2.848615 2.496975 1.459433 0.000000 5 C 2.429449 2.822795 2.503411 1.458739 0.000000 6 C 1.448017 2.437288 2.862164 2.457042 1.354161 7 H 4.052133 2.705869 2.149555 3.464029 4.644880 8 H 1.090161 2.136943 3.458461 3.937805 3.391929 9 H 2.134623 1.089256 2.183237 3.470688 3.911989 10 C 3.695523 2.459846 1.371799 2.471994 3.770220 11 C 4.214602 3.760901 2.462330 1.370493 2.456603 12 H 3.432857 3.913286 3.476117 2.182173 1.090639 13 H 2.180735 3.397261 3.948841 3.456678 2.138332 14 H 4.925678 4.220551 2.780432 2.171389 3.457354 15 S 4.804931 3.880551 2.890735 3.233175 4.360033 16 O 6.000768 4.913815 3.925637 4.445328 5.694256 17 O 4.783597 4.139226 2.972672 2.603483 3.613696 18 H 4.860748 4.631974 3.451797 2.152178 2.710223 19 H 4.604074 3.444300 2.163436 2.797066 4.233089 6 7 8 9 10 6 C 0.000000 7 H 4.875266 0.000000 8 H 2.179478 4.770885 0.000000 9 H 3.437642 2.453142 2.491503 0.000000 10 C 4.228728 1.082589 4.592770 2.663871 0.000000 11 C 3.693315 3.962754 5.303418 4.633430 2.882550 12 H 2.134996 5.590454 4.304889 5.002417 4.641381 13 H 1.087671 5.935132 2.463464 4.306827 5.314668 14 H 4.615527 3.710911 6.008958 4.923592 2.681994 15 S 5.014398 2.811998 5.700168 4.209861 2.350056 16 O 6.347783 3.059121 6.850758 5.010861 2.943121 17 O 4.563252 3.731282 5.785443 4.785021 2.901798 18 H 4.052826 5.024867 5.923638 5.576333 3.949856 19 H 4.934664 1.792971 5.556146 3.700587 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660268 0.000000 13 H 4.591004 2.495348 0.000000 14 H 1.083906 3.719291 5.570517 0.000000 15 S 3.103050 4.964239 5.993731 2.986112 0.000000 16 O 4.147360 6.299393 7.358206 3.691927 1.427861 17 O 2.078101 3.950052 5.468603 2.207387 1.453881 18 H 1.083777 2.462690 4.774892 1.811178 3.797030 19 H 2.706188 4.940010 6.016138 2.111752 2.521964 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 4.849900 2.490663 0.000000 19 H 2.809588 2.876757 3.734259 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 -2.718936 -1.139437 -0.451372 2 6 0 -1.565930 -1.555292 0.124492 3 6 0 -0.584897 -0.606550 0.646362 4 6 0 -0.885480 0.815429 0.513795 5 6 0 -2.130479 1.197466 -0.143430 6 6 0 -3.010635 0.271796 -0.593110 7 1 0 0.888992 -2.095945 1.125881 8 1 0 -3.458045 -1.848691 -0.824370 9 1 0 -1.337444 -2.614469 0.235924 10 6 0 0.631101 -1.044711 1.105922 11 6 0 0.042638 1.765629 0.851382 12 1 0 -2.327840 2.264996 -0.247933 13 1 0 -3.947570 0.553276 -1.068452 14 1 0 0.867142 1.592465 1.533336 15 16 0 1.984389 -0.168445 -0.603911 16 8 0 3.255209 -0.651410 -0.167394 17 8 0 1.459813 1.186579 -0.553900 18 1 0 -0.066926 2.805200 0.565267 19 1 0 1.246999 -0.469045 1.789036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110445 0.6907002 0.5918369 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 337.3013181130 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000422 -0.000112 -0.000154 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372781504848E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 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 0.000012306 -0.000016571 0.000004099 2 6 -0.000020714 -0.000006314 -0.000015058 3 6 0.000079687 -0.000028252 0.000012118 4 6 0.000030950 0.000054732 0.000021687 5 6 -0.000014447 -0.000004379 -0.000011461 6 6 0.000003041 0.000018547 0.000004705 7 1 0.000003832 0.000009179 -0.000009546 8 1 -0.000000122 0.000000789 0.000000511 9 1 -0.000000023 -0.000000002 0.000001020 10 6 -0.000057915 0.000015238 0.000018406 11 6 -0.000072976 -0.000019307 0.000028458 12 1 0.000001606 -0.000000082 -0.000001898 13 1 0.000000394 -0.000000449 -0.000000704 14 1 0.000003958 -0.000001498 -0.000007389 15 16 0.000001310 0.000043797 0.000007668 16 8 -0.000025365 0.000005888 -0.000011227 17 8 0.000050852 -0.000065868 -0.000030809 18 1 0.000003444 -0.000003315 -0.000001262 19 1 0.000000182 -0.000002133 -0.000009317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079687 RMS 0.000024804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057791 RMS 0.000013565 Search for a local minimum. Step number 3 out of a maximum of 97 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 1 2 3 DE= -1.69D-06 DEPred=-1.68D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-03 DXNew= 2.5227D-01 1.1322D-02 Trust test= 1.01D+00 RLast= 3.77D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00768 0.01472 0.01631 0.01801 0.01835 Eigenvalues --- 0.01887 0.02026 0.02052 0.02088 0.02223 Eigenvalues --- 0.02395 0.02832 0.02995 0.04518 0.05554 Eigenvalues --- 0.06309 0.09069 0.12316 0.15807 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16007 0.16018 Eigenvalues --- 0.20427 0.21998 0.22462 0.24280 0.24551 Eigenvalues --- 0.24934 0.25064 0.33697 0.34730 0.34740 Eigenvalues --- 0.34798 0.34899 0.35083 0.35303 0.35495 Eigenvalues --- 0.35559 0.35699 0.36960 0.37626 0.43851 Eigenvalues --- 0.50930 0.51678 0.53297 0.75000 0.98060 Eigenvalues --- 1.08904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.50589998D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03236 0.09271 0.87493 Iteration 1 RMS(Cart)= 0.00045346 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 -0.00001 0.00001 -0.00003 -0.00002 2.55913 R2 2.73636 0.00002 -0.00001 0.00005 0.00004 2.73639 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76113 0.00002 -0.00001 0.00006 0.00004 2.76117 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75793 0.00001 -0.00003 0.00009 0.00006 2.75799 R7 2.59232 -0.00006 0.00006 -0.00019 -0.00013 2.59219 R8 2.75662 0.00001 -0.00001 0.00004 0.00003 2.75665 R9 2.58986 -0.00006 0.00001 -0.00009 -0.00008 2.58977 R10 2.55899 -0.00001 0.00001 -0.00002 -0.00002 2.55898 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 -0.00001 0.00000 -0.00001 -0.00001 2.04578 R14 2.05047 -0.00001 0.00002 -0.00006 -0.00004 2.05044 R15 2.04829 -0.00001 0.00000 -0.00001 0.00000 2.04828 R16 3.92704 0.00003 -0.00028 0.00093 0.00065 3.92769 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R18 4.17136 0.00002 -0.00008 0.00025 0.00017 4.17153 R19 2.69827 -0.00003 0.00001 -0.00004 -0.00003 2.69824 R20 2.74744 -0.00005 0.00002 -0.00009 -0.00006 2.74737 A1 2.10879 0.00000 0.00000 0.00001 0.00001 2.10879 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05330 A4 2.12250 0.00000 -0.00001 0.00001 0.00000 2.12250 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11845 A6 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A7 2.05097 -0.00001 0.00001 -0.00002 -0.00001 2.05095 A8 2.10299 0.00001 0.00002 -0.00001 0.00001 2.10300 A9 2.12258 -0.00001 -0.00003 0.00005 0.00002 2.12260 A10 2.06222 0.00000 0.00001 -0.00001 0.00000 2.06222 A11 2.11027 -0.00002 -0.00005 0.00003 -0.00001 2.11025 A12 2.10295 0.00002 0.00001 0.00002 0.00003 2.10298 A13 2.12388 0.00000 0.00000 0.00000 0.00000 2.12388 A14 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09760 0.00000 0.00000 0.00001 0.00001 2.09761 A17 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12644 0.00000 -0.00002 0.00009 0.00006 2.12651 A20 2.14671 0.00000 -0.00006 0.00017 0.00011 2.14681 A21 1.94803 0.00000 -0.00005 0.00013 0.00008 1.94811 A22 2.16440 0.00000 0.00004 -0.00014 -0.00009 2.16431 A23 1.67304 -0.00002 -0.00018 0.00030 0.00012 1.67316 A24 2.13123 0.00001 -0.00003 0.00010 0.00007 2.13131 A25 1.97822 0.00000 -0.00001 0.00005 0.00004 1.97826 A26 1.72915 0.00000 0.00005 -0.00014 -0.00009 1.72906 A27 2.24703 0.00001 -0.00002 0.00007 0.00005 2.24707 A28 2.12824 0.00000 0.00003 -0.00016 -0.00013 2.12811 A29 1.87630 0.00001 -0.00005 0.00029 0.00024 1.87654 D1 0.02009 0.00000 0.00001 -0.00002 -0.00001 0.02008 D2 3.14133 0.00000 -0.00004 0.00003 -0.00002 3.14132 D3 -3.12237 0.00000 0.00003 -0.00003 0.00000 -3.12236 D4 -0.00113 0.00000 -0.00003 0.00002 -0.00001 -0.00113 D5 -0.00483 0.00000 0.00004 -0.00004 0.00000 -0.00483 D6 3.13487 0.00000 -0.00001 0.00000 -0.00001 3.13486 D7 3.13759 0.00000 0.00002 -0.00003 -0.00001 3.13759 D8 -0.00589 0.00000 -0.00003 0.00001 -0.00002 -0.00591 D9 -0.01006 0.00000 -0.00007 0.00007 0.00000 -0.01006 D10 -3.02994 0.00000 -0.00005 -0.00009 -0.00014 -3.03009 D11 -3.13215 0.00000 -0.00002 0.00003 0.00001 -3.13214 D12 0.13115 0.00000 0.00000 -0.00014 -0.00013 0.13102 D13 -0.01399 0.00000 0.00008 -0.00007 0.00001 -0.01397 D14 -3.02272 0.00001 0.00036 -0.00048 -0.00012 -3.02283 D15 3.00445 0.00001 0.00006 0.00009 0.00016 3.00460 D16 -0.00428 0.00001 0.00034 -0.00032 0.00002 -0.00426 D17 -0.03359 0.00001 0.00010 0.00006 0.00016 -0.03343 D18 -2.77282 0.00000 0.00051 -0.00115 -0.00064 -2.77346 D19 -3.04841 0.00001 0.00012 -0.00010 0.00002 -3.04839 D20 0.49555 -0.00001 0.00053 -0.00131 -0.00078 0.49477 D21 0.02942 0.00000 -0.00003 0.00001 -0.00002 0.02940 D22 -3.12336 0.00000 0.00002 -0.00001 0.00001 -3.12335 D23 3.03873 -0.00001 -0.00031 0.00042 0.00011 3.03884 D24 -0.11405 0.00000 -0.00026 0.00039 0.00014 -0.11391 D25 -0.39365 0.00002 -0.00027 0.00078 0.00051 -0.39314 D26 1.07911 0.00000 -0.00028 0.00061 0.00033 1.07944 D27 2.90418 -0.00001 -0.00034 0.00067 0.00032 2.90450 D28 2.88390 0.00002 0.00001 0.00036 0.00038 2.88427 D29 -1.92653 0.00000 0.00000 0.00020 0.00020 -1.92633 D30 -0.10146 0.00000 -0.00006 0.00025 0.00019 -0.10127 D31 -0.02036 0.00000 -0.00003 0.00004 0.00001 -0.02035 D32 3.12320 0.00000 0.00002 0.00000 0.00002 3.12322 D33 3.13290 0.00000 -0.00009 0.00007 -0.00002 3.13288 D34 -0.00673 0.00000 -0.00004 0.00003 0.00000 -0.00674 D35 -0.98842 0.00001 -0.00024 0.00119 0.00095 -0.98747 D36 3.13259 0.00001 -0.00018 0.00105 0.00086 3.13345 D37 -1.82022 0.00000 -0.00003 -0.00004 -0.00007 -1.82029 D38 -1.33170 0.00000 -0.00006 0.00019 0.00012 -1.33157 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-6.524683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0781 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,17) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4539 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.53 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6103 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0015 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6148 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1564 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9093 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.49 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6896 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9981 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1835 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9386 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8362 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9971 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6138 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0112 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1106 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3435 -DE/DX = 0.0 ! ! A26 A(17,11,18) 99.0732 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7451 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.939 -DE/DX = 0.0 ! ! A29 A(14,17,15) 107.5042 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1512 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9851 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8985 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6149 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7708 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3373 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.603 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.459 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5143 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8014 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1888 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1422 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2453 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9248 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8711 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6608 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.393 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6855 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9553 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1062 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5346 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5546 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 61.8282 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.397 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2352 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -110.382 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8132 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1665 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.946 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5017 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3858 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -56.6324 -DE/DX = 0.0 ! ! D36 D(18,11,17,15) 179.4844 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -104.2911 -DE/DX = 0.0 ! ! D38 D(16,15,17,14) -76.3007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718574 -1.140013 -0.450898 2 6 0 -1.565417 -1.555457 0.124961 3 6 0 -0.584545 -0.606356 0.646482 4 6 0 -0.885461 0.815519 0.513570 5 6 0 -2.130612 1.197103 -0.143631 6 6 0 -3.010605 0.271116 -0.592978 7 1 0 0.889727 -2.095293 1.126246 8 1 0 -3.457561 -1.849532 -0.823634 9 1 0 -1.336682 -2.614552 0.236650 10 6 0 0.631598 -1.044123 1.106036 11 6 0 0.042477 1.766018 0.850813 12 1 0 -2.328223 2.264562 -0.248396 13 1 0 -3.947650 0.552260 -1.068301 14 1 0 0.867088 1.593219 1.532729 15 16 0 1.984517 -0.168003 -0.604164 16 8 0 3.255489 -0.650568 -0.167647 17 8 0 1.459641 1.186915 -0.554459 18 1 0 -0.067350 2.805488 0.564435 19 1 0 1.247434 -0.468138 1.788936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354245 0.000000 3 C 2.458274 1.461125 0.000000 4 C 2.848615 2.496975 1.459433 0.000000 5 C 2.429449 2.822795 2.503411 1.458739 0.000000 6 C 1.448017 2.437288 2.862164 2.457042 1.354161 7 H 4.052133 2.705869 2.149555 3.464029 4.644880 8 H 1.090161 2.136943 3.458461 3.937805 3.391929 9 H 2.134623 1.089256 2.183237 3.470688 3.911989 10 C 3.695523 2.459846 1.371799 2.471994 3.770220 11 C 4.214602 3.760901 2.462330 1.370493 2.456603 12 H 3.432857 3.913286 3.476117 2.182173 1.090639 13 H 2.180735 3.397261 3.948841 3.456678 2.138332 14 H 4.925678 4.220551 2.780432 2.171389 3.457354 15 S 4.804931 3.880551 2.890735 3.233175 4.360033 16 O 6.000768 4.913815 3.925637 4.445328 5.694256 17 O 4.783597 4.139226 2.972672 2.603483 3.613696 18 H 4.860748 4.631974 3.451797 2.152178 2.710223 19 H 4.604074 3.444300 2.163436 2.797066 4.233089 6 7 8 9 10 6 C 0.000000 7 H 4.875266 0.000000 8 H 2.179478 4.770885 0.000000 9 H 3.437642 2.453142 2.491503 0.000000 10 C 4.228728 1.082589 4.592770 2.663871 0.000000 11 C 3.693315 3.962754 5.303418 4.633430 2.882550 12 H 2.134996 5.590454 4.304889 5.002417 4.641381 13 H 1.087671 5.935132 2.463464 4.306827 5.314668 14 H 4.615527 3.710911 6.008958 4.923592 2.681994 15 S 5.014398 2.811998 5.700168 4.209861 2.350056 16 O 6.347783 3.059121 6.850758 5.010861 2.943121 17 O 4.563252 3.731282 5.785443 4.785021 2.901798 18 H 4.052826 5.024867 5.923638 5.576333 3.949856 19 H 4.934664 1.792971 5.556146 3.700587 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660268 0.000000 13 H 4.591004 2.495348 0.000000 14 H 1.083906 3.719291 5.570517 0.000000 15 S 3.103050 4.964239 5.993731 2.986112 0.000000 16 O 4.147360 6.299393 7.358206 3.691927 1.427861 17 O 2.078101 3.950052 5.468603 2.207387 1.453881 18 H 1.083777 2.462690 4.774892 1.811178 3.797030 19 H 2.706188 4.940010 6.016138 2.111752 2.521964 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 4.849900 2.490663 0.000000 19 H 2.809588 2.876757 3.734259 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 -2.718936 -1.139437 -0.451372 2 6 0 -1.565930 -1.555292 0.124492 3 6 0 -0.584897 -0.606550 0.646362 4 6 0 -0.885480 0.815429 0.513795 5 6 0 -2.130479 1.197466 -0.143430 6 6 0 -3.010635 0.271796 -0.593110 7 1 0 0.888992 -2.095945 1.125881 8 1 0 -3.458045 -1.848691 -0.824370 9 1 0 -1.337444 -2.614469 0.235924 10 6 0 0.631101 -1.044711 1.105922 11 6 0 0.042638 1.765629 0.851382 12 1 0 -2.327840 2.264996 -0.247933 13 1 0 -3.947570 0.553276 -1.068452 14 1 0 0.867142 1.592465 1.533336 15 16 0 1.984389 -0.168445 -0.603911 16 8 0 3.255209 -0.651410 -0.167394 17 8 0 1.459813 1.186579 -0.553900 18 1 0 -0.066926 2.805200 0.565267 19 1 0 1.246999 -0.469045 1.789036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110445 0.6907002 0.5918369 ********************************************************************** 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 -- -1.16877 -1.10165 -1.08061 -1.01843 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77588 -0.74765 -0.71679 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59375 -0.56136 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45778 -0.44366 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38042 -0.34390 -0.31285 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15606 Alpha virt. eigenvalues -- 0.16550 0.17961 0.18553 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20986 0.21091 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16877 -1.10165 -1.08061 -1.01843 -0.99242 1 1 C 1S 0.00812 0.29039 -0.16792 0.37552 -0.14894 2 1PX 0.00530 0.08266 -0.03736 0.01594 -0.09562 3 1PY 0.00229 0.06402 -0.03371 0.06207 0.10135 4 1PZ 0.00229 0.04144 -0.01942 0.00851 -0.04710 5 2 C 1S 0.02037 0.31350 -0.15240 0.15298 -0.36898 6 1PX 0.01008 -0.00934 0.02575 -0.16208 -0.04615 7 1PY 0.00875 0.11231 -0.04616 0.01501 -0.01340 8 1PZ 0.00327 -0.00476 0.01080 -0.07972 -0.02224 9 3 C 1S 0.06732 0.38685 -0.10631 -0.27101 -0.31980 10 1PX 0.02930 -0.04237 0.05029 -0.15112 -0.04392 11 1PY 0.00785 0.04432 0.00581 -0.07187 0.19088 12 1PZ -0.00164 -0.03434 0.01766 -0.06428 -0.00617 13 4 C 1S 0.04690 0.38655 -0.09411 -0.29626 0.27747 14 1PX 0.02071 -0.01405 0.05362 -0.17127 -0.05057 15 1PY -0.01158 -0.05880 0.02786 -0.02848 0.20612 16 1PZ 0.00198 -0.02345 0.01597 -0.07355 -0.03549 17 5 C 1S 0.01230 0.31328 -0.14647 0.12575 0.39194 18 1PX 0.00712 0.03501 0.00813 -0.14050 0.02507 19 1PY -0.00485 -0.10195 0.05337 -0.09070 0.00508 20 1PZ 0.00258 0.01686 0.00180 -0.06995 0.01299 21 6 C 1S 0.00689 0.28447 -0.16342 0.35601 0.19453 22 1PX 0.00474 0.10050 -0.04691 0.03776 0.05234 23 1PY -0.00079 -0.01983 0.01452 -0.06050 0.13277 24 1PZ 0.00205 0.05062 -0.02436 0.01931 0.02720 25 7 H 1S 0.03365 0.05443 -0.01886 -0.10070 -0.13832 26 8 H 1S 0.00147 0.08376 -0.05254 0.14491 -0.06086 27 9 H 1S 0.00775 0.09559 -0.04693 0.04018 -0.16974 28 10 C 1S 0.09227 0.17709 -0.02956 -0.29959 -0.30792 29 1PX 0.01507 -0.09341 0.01922 0.07320 0.10421 30 1PY 0.02785 0.04498 0.00921 -0.06398 0.01428 31 1PZ -0.02714 -0.03526 0.00463 0.01839 0.03991 32 11 C 1S 0.03893 0.20243 0.00393 -0.35196 0.29781 33 1PX 0.00704 -0.05690 0.03671 0.04904 -0.08986 34 1PY -0.02371 -0.08026 0.00052 0.08846 -0.01654 35 1PZ -0.00395 -0.02789 -0.00585 0.00477 -0.03661 36 12 H 1S 0.00347 0.09743 -0.04405 0.02714 0.18069 37 13 H 1S 0.00115 0.08087 -0.05037 0.13531 0.07827 38 14 H 1S 0.03046 0.07829 0.01706 -0.15476 0.09021 39 15 S 1S 0.62414 -0.03465 0.04122 0.03662 -0.00782 40 1PX 0.15325 -0.15564 -0.28704 0.00753 0.03902 41 1PY 0.12469 0.09564 0.32015 0.08956 0.01910 42 1PZ 0.11733 -0.01009 -0.05772 -0.04696 -0.01494 43 1D 0 -0.05505 0.00330 -0.01129 -0.01129 -0.00326 44 1D+1 0.02968 -0.01634 -0.02717 0.00320 0.00483 45 1D-1 -0.01115 0.00666 0.01364 0.00006 0.00206 46 1D+2 0.00542 -0.02483 -0.07260 -0.01770 0.00298 47 1D-2 -0.07482 0.00614 -0.00817 -0.01072 -0.00620 48 16 O 1S 0.47658 -0.24419 -0.49694 -0.03426 0.04944 49 1PX -0.23618 0.07413 0.13652 0.01026 -0.00385 50 1PY 0.11715 -0.02569 -0.02517 0.01211 0.00984 51 1PZ -0.06837 0.03245 0.05106 -0.00947 -0.00912 52 17 O 1S 0.40305 0.17273 0.59198 0.15097 0.03330 53 1PX 0.10525 -0.01906 0.04839 0.06485 -0.01663 54 1PY -0.21448 -0.04593 -0.17578 -0.05203 0.01443 55 1PZ 0.01628 0.01598 -0.00731 -0.04661 0.01548 56 18 H 1S 0.00916 0.06773 0.00082 -0.12344 0.14047 57 19 H 1S 0.05512 0.06382 -0.00568 -0.13609 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84887 -0.77588 -0.74765 -0.71679 1 1 C 1S 0.30814 0.26576 0.10558 0.14526 -0.19184 2 1PX 0.08557 -0.18384 -0.14755 -0.00135 0.05209 3 1PY -0.16067 0.08743 0.17030 -0.11651 0.12769 4 1PZ 0.04255 -0.09420 -0.07206 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20912 -0.29711 -0.04861 0.12732 6 1PX -0.17806 -0.11897 -0.02559 -0.16406 0.19350 7 1PY -0.03349 -0.05225 0.20082 -0.04612 0.03841 8 1PZ -0.08749 -0.06515 -0.00812 -0.09054 0.09398 9 3 C 1S -0.15310 -0.16652 0.20031 -0.16245 0.13028 10 1PX -0.14891 0.23831 -0.02315 0.05169 -0.10687 11 1PY 0.04246 -0.03092 0.31806 0.09725 -0.10800 12 1PZ -0.06099 0.10577 0.00149 0.00071 -0.07643 13 4 C 1S 0.10528 -0.20147 0.22713 0.13971 -0.15592 14 1PX 0.14440 0.18326 0.10332 -0.08934 0.12496 15 1PY 0.13548 0.11249 -0.28264 0.08286 -0.06006 16 1PZ 0.06296 0.08349 0.06115 -0.03753 0.06838 17 5 C 1S -0.29635 -0.17206 -0.28253 0.08106 -0.10922 18 1PX 0.14327 -0.15731 0.06830 0.15518 -0.19438 19 1PY 0.05004 -0.02310 -0.18798 0.05881 -0.06537 20 1PZ 0.07052 -0.08485 0.03766 0.08273 -0.10101 21 6 C 1S -0.25345 0.30963 0.09788 -0.16761 0.18884 22 1PX -0.03508 -0.12683 -0.06211 0.05782 -0.07500 23 1PY -0.20856 -0.13700 -0.22853 -0.06895 0.10499 24 1PZ -0.01928 -0.06667 -0.03098 0.02951 -0.03906 25 7 H 1S -0.14471 0.15785 -0.17709 0.06743 -0.15044 26 8 H 1S 0.15551 0.17758 0.05642 0.11257 -0.16636 27 9 H 1S 0.11188 -0.08053 -0.25494 -0.02142 0.06555 28 10 C 1S -0.32733 0.32716 -0.16775 0.10091 -0.24097 29 1PX 0.03950 0.09164 -0.07831 0.16418 -0.11460 30 1PY 0.00040 0.01058 0.15469 0.00903 0.03069 31 1PZ 0.01144 0.05290 -0.03182 0.01553 -0.11693 32 11 C 1S 0.37821 0.26305 -0.15401 -0.11633 0.20970 33 1PX -0.01659 0.09876 -0.03091 -0.14299 0.11443 34 1PY 0.00053 0.04041 -0.18317 -0.06409 0.09308 35 1PZ -0.00080 0.05378 0.00325 -0.01973 0.09783 36 12 H 1S -0.12270 -0.06712 -0.24895 0.04954 -0.06187 37 13 H 1S -0.12193 0.19838 0.04965 -0.12416 0.15287 38 14 H 1S 0.16101 0.18876 -0.07486 -0.11656 0.17114 39 15 S 1S -0.03704 0.01415 0.00797 0.41415 0.31672 40 1PX 0.04389 -0.04521 0.00497 -0.07470 -0.00695 41 1PY 0.01862 -0.04685 0.01633 -0.03754 -0.00534 42 1PZ -0.01784 0.06669 -0.02187 0.00007 -0.04346 43 1D 0 -0.00342 0.01117 -0.00360 0.00860 -0.00013 44 1D+1 0.00510 -0.00716 0.00103 -0.00660 -0.00162 45 1D-1 0.00399 0.00232 0.00041 -0.00335 0.00607 46 1D+2 0.00528 0.00477 0.00183 -0.00831 0.00243 47 1D-2 -0.00600 0.00885 -0.00419 0.00765 0.00220 48 16 O 1S 0.06749 -0.04534 0.00976 -0.41234 -0.29619 49 1PX 0.00663 -0.01563 0.00519 -0.19183 -0.15634 50 1PY 0.00845 -0.01252 0.00731 0.05172 0.06851 51 1PZ -0.00955 0.02526 -0.01153 -0.04651 -0.07750 52 17 O 1S 0.05041 -0.04609 -0.03666 -0.41168 -0.30320 53 1PX -0.03121 -0.04676 0.00922 0.08627 0.05591 54 1PY 0.03593 0.02002 -0.03585 -0.24664 -0.16191 55 1PZ 0.03218 0.06661 -0.02039 -0.03960 0.01662 56 18 H 1S 0.17364 0.12868 -0.17569 -0.08334 0.13073 57 19 H 1S -0.12882 0.21035 -0.07594 0.10790 -0.17721 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61352 -0.59375 -0.56136 -0.54489 1 1 C 1S -0.03271 -0.03114 -0.18268 -0.00424 -0.02835 2 1PX 0.27518 0.12691 0.10993 0.00990 -0.16836 3 1PY 0.18977 -0.27664 0.12771 -0.00356 -0.10022 4 1PZ 0.14162 0.06502 0.05646 0.09742 -0.02866 5 2 C 1S -0.00748 0.07970 0.17718 0.00422 0.00142 6 1PX -0.12525 -0.20474 0.06595 -0.09730 0.06497 7 1PY 0.25009 -0.18300 -0.20867 -0.02374 -0.07551 8 1PZ -0.05741 -0.09881 0.03373 0.08228 0.10999 9 3 C 1S -0.10300 -0.02732 -0.21072 -0.00376 0.03500 10 1PX -0.15020 0.07593 -0.14924 -0.06036 -0.17178 11 1PY 0.07305 0.27015 0.03603 0.01872 0.08696 12 1PZ -0.06409 0.05652 -0.06076 0.23553 0.05482 13 4 C 1S -0.09593 -0.01548 0.21245 0.01709 0.06739 14 1PX -0.11841 0.18833 0.11579 -0.07652 -0.13972 15 1PY -0.14136 -0.20252 0.13184 0.00392 -0.14824 16 1PZ -0.05576 0.10830 0.04906 0.23930 0.02335 17 5 C 1S -0.00206 0.07562 -0.17456 -0.00559 0.01397 18 1PX -0.00485 -0.25130 0.03363 -0.08476 0.05685 19 1PY -0.27970 0.06214 -0.22373 -0.04696 0.00796 20 1PZ -0.00078 -0.12406 0.01626 0.08602 0.08578 21 6 C 1S -0.04180 -0.02304 0.19245 0.01159 -0.01716 22 1PX 0.32492 0.00222 -0.13983 0.00325 -0.13976 23 1PY -0.04232 0.31661 0.03664 0.02932 0.02808 24 1PZ 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0.00893 44 1D+1 -0.00109 -0.00386 0.00298 -0.01034 0.02040 45 1D-1 0.00620 0.01342 -0.00594 -0.00224 -0.00251 46 1D+2 0.00131 0.00340 -0.00630 -0.03310 0.04827 47 1D-2 0.00733 -0.00049 -0.00742 0.03789 0.02836 48 16 O 1S -0.03596 0.03198 0.02088 0.06382 -0.31570 49 1PX -0.04660 0.01038 0.00254 0.27905 -0.38471 50 1PY -0.00607 -0.00714 -0.03692 0.20119 0.17813 51 1PZ 0.05933 0.09079 0.04088 -0.17395 -0.19151 52 17 O 1S 0.01701 -0.02834 0.01978 -0.12518 0.22183 53 1PX -0.02633 -0.05006 -0.03845 0.42045 0.07938 54 1PY 0.04978 -0.03384 -0.02354 -0.08971 0.47100 55 1PZ 0.11507 0.14718 -0.01704 -0.27935 0.06358 56 18 H 1S 0.06891 -0.22914 -0.17242 -0.00515 -0.01030 57 19 H 1S 0.18730 0.13683 0.10475 0.11307 0.08575 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51310 -0.49681 1 1 C 1S -0.02339 0.02694 0.03765 -0.05882 0.00805 2 1PX -0.20339 0.22862 0.12281 0.10163 -0.11282 3 1PY 0.01485 0.07467 0.17663 -0.02841 0.30334 4 1PZ -0.07561 0.13375 0.05231 0.03703 0.10536 5 2 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0.02288 0.00839 -0.00142 45 1D-1 0.03563 -0.00643 0.02979 -0.00831 -0.01527 46 1D+2 -0.04105 0.00034 0.02526 0.00629 -0.00612 47 1D-2 0.03937 0.00125 0.06339 0.01589 -0.05726 48 16 O 1S 0.08798 -0.02424 -0.14018 -0.00538 0.01094 49 1PX 0.13275 -0.03732 -0.13266 -0.00430 -0.10346 50 1PY 0.13680 0.01141 0.36537 0.06493 -0.26180 51 1PZ 0.40477 0.00882 0.15481 0.07309 -0.04506 52 17 O 1S -0.16411 0.02514 0.01457 -0.00367 0.05779 53 1PX 0.19902 0.01110 0.20881 0.02431 -0.17598 54 1PY -0.20060 0.03696 0.17294 0.03496 -0.02621 55 1PZ 0.33171 -0.03088 0.28025 -0.05419 -0.05868 56 18 H 1S 0.00431 -0.01016 -0.11648 0.35512 -0.13466 57 19 H 1S 0.08165 0.12167 -0.09454 0.22146 0.17213 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45778 -0.44366 -0.43620 -0.42763 1 1 C 1S 0.00767 0.02964 0.00485 0.01692 -0.00623 2 1PX -0.10779 -0.27333 0.09013 -0.02535 0.01680 3 1PY -0.15922 -0.03999 0.02188 0.30207 -0.04366 4 1PZ 0.29481 -0.12325 -0.25715 0.06166 0.02568 5 2 C 1S -0.04261 0.00918 0.00404 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8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821456 Mulliken charges: 1 1 C -0.055192 2 C -0.259704 3 C 0.204355 4 C -0.142280 5 C -0.069893 6 C -0.221057 7 H 0.176663 8 H 0.141277 9 H 0.160575 10 C -0.543243 11 C -0.089546 12 H 0.143333 13 H 0.154477 14 H 0.147615 15 S 1.198062 16 O -0.633044 17 O -0.638716 18 H 0.147773 19 H 0.178544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086085 2 C -0.099128 3 C 0.204355 4 C -0.142280 5 C 0.073440 6 C -0.066580 10 C -0.188035 11 C 0.205842 15 S 1.198062 16 O -0.633044 17 O -0.638716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5574 Z= -0.3827 Tot= 2.8978 N-N= 3.373013181130D+02 E-N=-6.031200168794D+02 KE=-3.430439550775D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168770 -0.903585 2 O -1.101652 -1.079756 3 O -1.080606 -0.893128 4 O -1.018432 -1.014090 5 O -0.992423 -1.003336 6 O -0.905666 -0.908851 7 O -0.848874 -0.859781 8 O -0.775875 -0.777234 9 O -0.747650 -0.660332 10 O -0.716787 -0.679461 11 O -0.636841 -0.621374 12 O -0.613519 -0.578990 13 O -0.593750 -0.609634 14 O -0.561361 -0.453520 15 O -0.544890 -0.420521 16 O -0.540177 -0.425875 17 O -0.531508 -0.525531 18 O -0.518642 -0.427161 19 O -0.513095 -0.530809 20 O -0.496813 -0.469573 21 O -0.481665 -0.445811 22 O -0.457782 -0.442633 23 O -0.443658 -0.332450 24 O -0.436198 -0.436564 25 O -0.427633 -0.277611 26 O -0.401405 -0.384131 27 O -0.380415 -0.366220 28 O -0.343898 -0.288577 29 O -0.312852 -0.335657 30 V -0.038807 -0.289100 31 V -0.013141 -0.177840 32 V 0.022820 -0.163201 33 V 0.030643 -0.239201 34 V 0.040713 -0.195913 35 V 0.088672 -0.205819 36 V 0.100905 -0.068912 37 V 0.138650 -0.214499 38 V 0.140123 -0.210261 39 V 0.156064 -0.225805 40 V 0.165497 -0.197082 41 V 0.179610 -0.216162 42 V 0.185533 -0.207833 43 V 0.189881 -0.214387 44 V 0.203167 -0.217387 45 V 0.205720 -0.238987 46 V 0.209864 -0.244433 47 V 0.210912 -0.256030 48 V 0.212379 -0.238392 49 V 0.219712 -0.222013 50 V 0.221236 -0.212568 51 V 0.222694 -0.224472 52 V 0.234463 -0.256045 53 V 0.279214 -0.063780 54 V 0.288623 -0.119631 55 V 0.294510 -0.095703 56 V 0.299855 -0.102744 57 V 0.331067 -0.035805 Total kinetic energy from orbitals=-3.430439550775D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|MWC14|02-Nov-201 6|0||# freq pm6 geom=connectivity integral=grid=ultrafine opt=noeigen pop=full gfprint||Title Card Required||0,1|C,-2.7185740965,-1.14001288 27,-0.4508975538|C,-1.565416565,-1.5554567751,0.1249610778|C,-0.584545 0096,-0.6063558852,0.6464819345|C,-0.8854613829,0.8155194795,0.5135698 79|C,-2.1306116143,1.1971030112,-0.1436313731|C,-3.0106046548,0.271116 3357,-0.5929782873|H,0.889726885,-2.0952932693,1.1262464658|H,-3.45756 11381,-1.8495322356,-0.8236340038|H,-1.3366816629,-2.6145524735,0.2366 496195|C,0.6315977449,-1.0441227269,1.1060362534|C,0.0424770643,1.7660 181744,0.8508130617|H,-2.3282230675,2.264561753,-0.2483962554|H,-3.947 6501831,0.5522603238,-1.0683006852|H,0.8670878454,1.5932188464,1.53272 94481|S,1.9845169836,-0.168003345,-0.6041643894|O,3.2554894055,-0.6505 680667,-0.1676471036|O,1.4596409011,1.1869154512,-0.5544586043|H,-0.06 73498426,2.805488393,0.5644345316|H,1.2474343873,-0.4681381084,1.78893 59846||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.110e-00 9|RMSF=2.480e-005|Dipole=-1.1086625,0.2190079,-0.1505055|PG=C01 [X(C8H 8O2S1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 13:28:36 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo ts 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7185740965,-1.1400128827,-0.4508975538 C,0,-1.565416565,-1.5554567751,0.1249610778 C,0,-0.5845450096,-0.6063558852,0.6464819345 C,0,-0.8854613829,0.8155194795,0.513569879 C,0,-2.1306116143,1.1971030112,-0.1436313731 C,0,-3.0106046548,0.2711163357,-0.5929782873 H,0,0.889726885,-2.0952932693,1.1262464658 H,0,-3.4575611381,-1.8495322356,-0.8236340038 H,0,-1.3366816629,-2.6145524735,0.2366496195 C,0,0.6315977449,-1.0441227269,1.1060362534 C,0,0.0424770643,1.7660181744,0.8508130617 H,0,-2.3282230675,2.264561753,-0.2483962554 H,0,-3.9476501831,0.5522603238,-1.0683006852 H,0,0.8670878454,1.5932188464,1.5327294481 S,0,1.9845169836,-0.168003345,-0.6041643894 O,0,3.2554894055,-0.6505680667,-0.1676471036 O,0,1.4596409011,1.1869154512,-0.5544586043 H,0,-0.0673498426,2.805488393,0.5644345316 H,0,1.2474343873,-0.4681381084,1.7889359846 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0781 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2074 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.53 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6455 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6103 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0015 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5117 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6148 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1564 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9093 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.49 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6896 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9981 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1835 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9386 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8362 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9971 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6138 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0112 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8582 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1106 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3435 calculate D2E/DX2 analytically ! ! A26 A(17,11,18) 99.0732 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7451 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.939 calculate D2E/DX2 analytically ! ! A29 A(14,17,15) 107.5042 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1512 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9851 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8985 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6149 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7708 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3373 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5763 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.603 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.459 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5143 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8014 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1888 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1422 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2453 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9248 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8711 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6608 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.393 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6855 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9553 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1062 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5346 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5546 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 61.8282 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.397 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2352 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -110.382 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8132 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1665 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.946 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5017 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3858 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -56.6324 calculate D2E/DX2 analytically ! ! D36 D(18,11,17,15) 179.4844 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -104.2911 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,14) -76.3007 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 -2.718574 -1.140013 -0.450898 2 6 0 -1.565417 -1.555457 0.124961 3 6 0 -0.584545 -0.606356 0.646482 4 6 0 -0.885461 0.815519 0.513570 5 6 0 -2.130612 1.197103 -0.143631 6 6 0 -3.010605 0.271116 -0.592978 7 1 0 0.889727 -2.095293 1.126246 8 1 0 -3.457561 -1.849532 -0.823634 9 1 0 -1.336682 -2.614552 0.236650 10 6 0 0.631598 -1.044123 1.106036 11 6 0 0.042477 1.766018 0.850813 12 1 0 -2.328223 2.264562 -0.248396 13 1 0 -3.947650 0.552260 -1.068301 14 1 0 0.867088 1.593219 1.532729 15 16 0 1.984517 -0.168003 -0.604164 16 8 0 3.255489 -0.650568 -0.167647 17 8 0 1.459641 1.186915 -0.554459 18 1 0 -0.067350 2.805488 0.564435 19 1 0 1.247434 -0.468138 1.788936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354245 0.000000 3 C 2.458274 1.461125 0.000000 4 C 2.848615 2.496975 1.459433 0.000000 5 C 2.429449 2.822795 2.503411 1.458739 0.000000 6 C 1.448017 2.437288 2.862164 2.457042 1.354161 7 H 4.052133 2.705869 2.149555 3.464029 4.644880 8 H 1.090161 2.136943 3.458461 3.937805 3.391929 9 H 2.134623 1.089256 2.183237 3.470688 3.911989 10 C 3.695523 2.459846 1.371799 2.471994 3.770220 11 C 4.214602 3.760901 2.462330 1.370493 2.456603 12 H 3.432857 3.913286 3.476117 2.182173 1.090639 13 H 2.180735 3.397261 3.948841 3.456678 2.138332 14 H 4.925678 4.220551 2.780432 2.171389 3.457354 15 S 4.804931 3.880551 2.890735 3.233175 4.360033 16 O 6.000768 4.913815 3.925637 4.445328 5.694256 17 O 4.783597 4.139226 2.972672 2.603483 3.613696 18 H 4.860748 4.631974 3.451797 2.152178 2.710223 19 H 4.604074 3.444300 2.163436 2.797066 4.233089 6 7 8 9 10 6 C 0.000000 7 H 4.875266 0.000000 8 H 2.179478 4.770885 0.000000 9 H 3.437642 2.453142 2.491503 0.000000 10 C 4.228728 1.082589 4.592770 2.663871 0.000000 11 C 3.693315 3.962754 5.303418 4.633430 2.882550 12 H 2.134996 5.590454 4.304889 5.002417 4.641381 13 H 1.087671 5.935132 2.463464 4.306827 5.314668 14 H 4.615527 3.710911 6.008958 4.923592 2.681994 15 S 5.014398 2.811998 5.700168 4.209861 2.350056 16 O 6.347783 3.059121 6.850758 5.010861 2.943121 17 O 4.563252 3.731282 5.785443 4.785021 2.901798 18 H 4.052826 5.024867 5.923638 5.576333 3.949856 19 H 4.934664 1.792971 5.556146 3.700587 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660268 0.000000 13 H 4.591004 2.495348 0.000000 14 H 1.083906 3.719291 5.570517 0.000000 15 S 3.103050 4.964239 5.993731 2.986112 0.000000 16 O 4.147360 6.299393 7.358206 3.691927 1.427861 17 O 2.078101 3.950052 5.468603 2.207387 1.453881 18 H 1.083777 2.462690 4.774892 1.811178 3.797030 19 H 2.706188 4.940010 6.016138 2.111752 2.521964 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 4.849900 2.490663 0.000000 19 H 2.809588 2.876757 3.734259 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 -2.718936 -1.139437 -0.451372 2 6 0 -1.565930 -1.555292 0.124492 3 6 0 -0.584897 -0.606550 0.646362 4 6 0 -0.885480 0.815429 0.513795 5 6 0 -2.130479 1.197466 -0.143430 6 6 0 -3.010635 0.271796 -0.593110 7 1 0 0.888992 -2.095945 1.125881 8 1 0 -3.458045 -1.848691 -0.824370 9 1 0 -1.337444 -2.614469 0.235924 10 6 0 0.631101 -1.044711 1.105922 11 6 0 0.042638 1.765629 0.851382 12 1 0 -2.327840 2.264996 -0.247933 13 1 0 -3.947570 0.553276 -1.068452 14 1 0 0.867142 1.592465 1.533336 15 16 0 1.984389 -0.168445 -0.603911 16 8 0 3.255209 -0.651410 -0.167394 17 8 0 1.459813 1.186579 -0.553900 18 1 0 -0.066926 2.805200 0.565267 19 1 0 1.246999 -0.469045 1.789036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110445 0.6907002 0.5918369 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.138044416607 -2.153223338511 -0.852970107549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.959178194930 -2.939075974322 0.235255915642 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 -1.105295062254 -1.146212486282 1.221446803893 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 -1.673315119154 1.540936613632 0.970932065248 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 -4.026021327865 2.262882136701 -0.271043539951 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 -5.689275547680 0.513619287672 -1.120814816922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.679951320584 -3.960762239035 2.127606352276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.534758437699 -3.493520419192 -1.557833871729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.527403147875 -4.940629628579 0.445831411678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.192608520336 -1.974218113635 2.089890319364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.080574436967 3.336556026489 1.608879308483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.398979339174 4.280222967995 -0.468525151160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459825400920 1.045539873934 -2.019081013058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638660330922 3.009321858998 2.897584334656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.749951559675 -0.318314150872 -1.141227056539 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 6.151453519229 -1.230987306865 -0.316329200354 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.758645954349 2.242309442349 -1.046719914088 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.126472323067 5.301059533205 1.068200304340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356486520934 -0.886367527713 3.380787763911 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 337.3013181130 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372781504677E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.58D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.78D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.86D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.91D-09 Max=3.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.12 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 -- -1.16877 -1.10165 -1.08061 -1.01843 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77588 -0.74765 -0.71679 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59375 -0.56136 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45778 -0.44366 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38042 -0.34390 -0.31285 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15606 Alpha virt. eigenvalues -- 0.16550 0.17961 0.18553 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20986 0.21091 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16877 -1.10165 -1.08061 -1.01843 -0.99242 1 1 C 1S 0.00812 0.29039 -0.16792 0.37552 -0.14894 2 1PX 0.00530 0.08266 -0.03736 0.01594 -0.09562 3 1PY 0.00229 0.06402 -0.03371 0.06207 0.10135 4 1PZ 0.00229 0.04144 -0.01942 0.00851 -0.04710 5 2 C 1S 0.02037 0.31350 -0.15240 0.15298 -0.36898 6 1PX 0.01008 -0.00934 0.02575 -0.16208 -0.04615 7 1PY 0.00875 0.11231 -0.04616 0.01501 -0.01340 8 1PZ 0.00327 -0.00476 0.01080 -0.07972 -0.02224 9 3 C 1S 0.06732 0.38685 -0.10631 -0.27101 -0.31980 10 1PX 0.02930 -0.04237 0.05029 -0.15112 -0.04392 11 1PY 0.00785 0.04432 0.00581 -0.07187 0.19088 12 1PZ -0.00164 -0.03434 0.01766 -0.06428 -0.00617 13 4 C 1S 0.04690 0.38655 -0.09411 -0.29626 0.27747 14 1PX 0.02071 -0.01405 0.05362 -0.17127 -0.05057 15 1PY -0.01158 -0.05880 0.02786 -0.02848 0.20612 16 1PZ 0.00198 -0.02345 0.01597 -0.07355 -0.03549 17 5 C 1S 0.01230 0.31328 -0.14647 0.12575 0.39194 18 1PX 0.00712 0.03501 0.00813 -0.14050 0.02507 19 1PY -0.00485 -0.10195 0.05337 -0.09070 0.00508 20 1PZ 0.00258 0.01686 0.00180 -0.06995 0.01299 21 6 C 1S 0.00689 0.28447 -0.16342 0.35601 0.19453 22 1PX 0.00474 0.10050 -0.04691 0.03776 0.05234 23 1PY -0.00079 -0.01983 0.01452 -0.06050 0.13277 24 1PZ 0.00205 0.05062 -0.02436 0.01931 0.02720 25 7 H 1S 0.03365 0.05443 -0.01886 -0.10070 -0.13832 26 8 H 1S 0.00147 0.08376 -0.05254 0.14491 -0.06086 27 9 H 1S 0.00775 0.09559 -0.04693 0.04018 -0.16974 28 10 C 1S 0.09227 0.17709 -0.02956 -0.29959 -0.30792 29 1PX 0.01507 -0.09341 0.01922 0.07320 0.10421 30 1PY 0.02785 0.04498 0.00921 -0.06398 0.01428 31 1PZ -0.02714 -0.03526 0.00463 0.01839 0.03991 32 11 C 1S 0.03893 0.20243 0.00393 -0.35196 0.29781 33 1PX 0.00704 -0.05690 0.03671 0.04904 -0.08986 34 1PY -0.02371 -0.08026 0.00052 0.08846 -0.01654 35 1PZ -0.00395 -0.02789 -0.00585 0.00477 -0.03661 36 12 H 1S 0.00347 0.09743 -0.04405 0.02714 0.18069 37 13 H 1S 0.00115 0.08087 -0.05037 0.13531 0.07827 38 14 H 1S 0.03046 0.07829 0.01706 -0.15476 0.09021 39 15 S 1S 0.62414 -0.03465 0.04122 0.03662 -0.00782 40 1PX 0.15325 -0.15564 -0.28704 0.00753 0.03902 41 1PY 0.12469 0.09564 0.32015 0.08956 0.01910 42 1PZ 0.11733 -0.01009 -0.05772 -0.04696 -0.01494 43 1D 0 -0.05505 0.00330 -0.01129 -0.01129 -0.00326 44 1D+1 0.02968 -0.01634 -0.02717 0.00320 0.00483 45 1D-1 -0.01115 0.00666 0.01364 0.00006 0.00206 46 1D+2 0.00542 -0.02483 -0.07260 -0.01770 0.00298 47 1D-2 -0.07482 0.00614 -0.00817 -0.01072 -0.00620 48 16 O 1S 0.47658 -0.24419 -0.49694 -0.03426 0.04944 49 1PX -0.23618 0.07413 0.13652 0.01026 -0.00385 50 1PY 0.11715 -0.02569 -0.02517 0.01211 0.00984 51 1PZ -0.06837 0.03245 0.05106 -0.00947 -0.00912 52 17 O 1S 0.40304 0.17273 0.59198 0.15097 0.03330 53 1PX 0.10525 -0.01906 0.04839 0.06485 -0.01663 54 1PY -0.21448 -0.04593 -0.17578 -0.05203 0.01443 55 1PZ 0.01628 0.01598 -0.00731 -0.04661 0.01548 56 18 H 1S 0.00916 0.06773 0.00082 -0.12344 0.14047 57 19 H 1S 0.05512 0.06382 -0.00568 -0.13609 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84887 -0.77588 -0.74765 -0.71679 1 1 C 1S 0.30814 0.26576 0.10558 0.14526 -0.19184 2 1PX 0.08557 -0.18384 -0.14755 -0.00135 0.05209 3 1PY -0.16067 0.08743 0.17030 -0.11651 0.12769 4 1PZ 0.04255 -0.09420 -0.07206 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20912 -0.29711 -0.04861 0.12732 6 1PX -0.17806 -0.11897 -0.02559 -0.16406 0.19350 7 1PY -0.03349 -0.05225 0.20082 -0.04612 0.03841 8 1PZ -0.08749 -0.06515 -0.00812 -0.09054 0.09398 9 3 C 1S -0.15310 -0.16652 0.20031 -0.16245 0.13028 10 1PX -0.14891 0.23831 -0.02315 0.05169 -0.10687 11 1PY 0.04246 -0.03092 0.31806 0.09725 -0.10800 12 1PZ -0.06099 0.10577 0.00149 0.00071 -0.07643 13 4 C 1S 0.10528 -0.20147 0.22713 0.13971 -0.15592 14 1PX 0.14440 0.18326 0.10332 -0.08934 0.12496 15 1PY 0.13548 0.11249 -0.28264 0.08286 -0.06006 16 1PZ 0.06296 0.08349 0.06115 -0.03753 0.06838 17 5 C 1S -0.29635 -0.17206 -0.28253 0.08106 -0.10922 18 1PX 0.14327 -0.15731 0.06830 0.15518 -0.19438 19 1PY 0.05004 -0.02310 -0.18798 0.05881 -0.06537 20 1PZ 0.07052 -0.08485 0.03766 0.08273 -0.10101 21 6 C 1S -0.25345 0.30963 0.09788 -0.16761 0.18884 22 1PX -0.03508 -0.12683 -0.06211 0.05782 -0.07500 23 1PY -0.20856 -0.13700 -0.22853 -0.06895 0.10499 24 1PZ -0.01928 -0.06667 -0.03098 0.02951 -0.03906 25 7 H 1S -0.14471 0.15785 -0.17709 0.06743 -0.15044 26 8 H 1S 0.15551 0.17758 0.05642 0.11257 -0.16636 27 9 H 1S 0.11188 -0.08053 -0.25494 -0.02142 0.06555 28 10 C 1S -0.32733 0.32716 -0.16775 0.10091 -0.24097 29 1PX 0.03950 0.09164 -0.07831 0.16418 -0.11460 30 1PY 0.00040 0.01058 0.15469 0.00903 0.03069 31 1PZ 0.01144 0.05290 -0.03182 0.01553 -0.11693 32 11 C 1S 0.37821 0.26305 -0.15401 -0.11633 0.20970 33 1PX -0.01659 0.09876 -0.03091 -0.14299 0.11443 34 1PY 0.00053 0.04041 -0.18317 -0.06409 0.09308 35 1PZ -0.00080 0.05378 0.00325 -0.01973 0.09783 36 12 H 1S -0.12270 -0.06712 -0.24895 0.04954 -0.06187 37 13 H 1S -0.12193 0.19838 0.04965 -0.12416 0.15287 38 14 H 1S 0.16101 0.18876 -0.07486 -0.11656 0.17114 39 15 S 1S -0.03704 0.01415 0.00797 0.41415 0.31672 40 1PX 0.04389 -0.04521 0.00497 -0.07470 -0.00695 41 1PY 0.01862 -0.04685 0.01633 -0.03754 -0.00534 42 1PZ -0.01784 0.06669 -0.02187 0.00007 -0.04346 43 1D 0 -0.00342 0.01117 -0.00360 0.00860 -0.00013 44 1D+1 0.00510 -0.00716 0.00103 -0.00660 -0.00162 45 1D-1 0.00399 0.00232 0.00041 -0.00335 0.00607 46 1D+2 0.00528 0.00477 0.00183 -0.00831 0.00243 47 1D-2 -0.00600 0.00885 -0.00419 0.00765 0.00220 48 16 O 1S 0.06749 -0.04534 0.00976 -0.41234 -0.29619 49 1PX 0.00663 -0.01563 0.00519 -0.19183 -0.15634 50 1PY 0.00845 -0.01252 0.00731 0.05172 0.06851 51 1PZ -0.00955 0.02526 -0.01153 -0.04651 -0.07750 52 17 O 1S 0.05041 -0.04609 -0.03666 -0.41168 -0.30320 53 1PX -0.03121 -0.04676 0.00922 0.08627 0.05591 54 1PY 0.03593 0.02002 -0.03585 -0.24664 -0.16191 55 1PZ 0.03218 0.06661 -0.02039 -0.03960 0.01662 56 18 H 1S 0.17364 0.12868 -0.17569 -0.08334 0.13073 57 19 H 1S -0.12882 0.21035 -0.07594 0.10790 -0.17721 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61352 -0.59375 -0.56136 -0.54489 1 1 C 1S -0.03271 -0.03114 -0.18268 -0.00424 -0.02835 2 1PX 0.27518 0.12691 0.10993 0.00990 -0.16836 3 1PY 0.18977 -0.27664 0.12771 -0.00356 -0.10022 4 1PZ 0.14162 0.06502 0.05646 0.09742 -0.02866 5 2 C 1S -0.00748 0.07970 0.17718 0.00422 0.00142 6 1PX -0.12525 -0.20474 0.06595 -0.09730 0.06497 7 1PY 0.25009 -0.18300 -0.20867 -0.02374 -0.07551 8 1PZ -0.05741 -0.09881 0.03373 0.08228 0.10999 9 3 C 1S -0.10300 -0.02732 -0.21072 -0.00376 0.03500 10 1PX -0.15020 0.07593 -0.14924 -0.06036 -0.17178 11 1PY 0.07305 0.27015 0.03603 0.01872 0.08696 12 1PZ -0.06409 0.05652 -0.06076 0.23553 0.05482 13 4 C 1S -0.09593 -0.01548 0.21245 0.01709 0.06739 14 1PX -0.11841 0.18833 0.11579 -0.07652 -0.13972 15 1PY -0.14136 -0.20252 0.13184 0.00392 -0.14824 16 1PZ -0.05576 0.10830 0.04906 0.23930 0.02335 17 5 C 1S -0.00206 0.07562 -0.17456 -0.00559 0.01397 18 1PX -0.00485 -0.25130 0.03363 -0.08476 0.05685 19 1PY -0.27970 0.06214 -0.22373 -0.04696 0.00796 20 1PZ -0.00078 -0.12406 0.01626 0.08602 0.08577 21 6 C 1S -0.04180 -0.02304 0.19245 0.01159 -0.01716 22 1PX 0.32492 0.00222 -0.13983 0.00325 -0.13976 23 1PY -0.04232 0.31661 0.03664 0.02932 0.02808 24 1PZ 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0.00893 44 1D+1 -0.00109 -0.00386 0.00298 -0.01034 0.02040 45 1D-1 0.00620 0.01342 -0.00594 -0.00224 -0.00251 46 1D+2 0.00131 0.00340 -0.00630 -0.03310 0.04827 47 1D-2 0.00733 -0.00049 -0.00742 0.03789 0.02836 48 16 O 1S -0.03596 0.03198 0.02088 0.06382 -0.31570 49 1PX -0.04660 0.01038 0.00254 0.27905 -0.38471 50 1PY -0.00607 -0.00714 -0.03692 0.20119 0.17813 51 1PZ 0.05933 0.09079 0.04088 -0.17395 -0.19151 52 17 O 1S 0.01701 -0.02834 0.01978 -0.12518 0.22183 53 1PX -0.02633 -0.05006 -0.03845 0.42045 0.07938 54 1PY 0.04978 -0.03384 -0.02354 -0.08971 0.47100 55 1PZ 0.11507 0.14718 -0.01704 -0.27935 0.06358 56 18 H 1S 0.06891 -0.22914 -0.17242 -0.00515 -0.01030 57 19 H 1S 0.18730 0.13683 0.10475 0.11307 0.08575 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51310 -0.49681 1 1 C 1S -0.02339 0.02694 0.03765 -0.05882 0.00805 2 1PX -0.20339 0.22862 0.12281 0.10163 -0.11282 3 1PY 0.01485 0.07467 0.17663 -0.02841 0.30334 4 1PZ -0.07561 0.13375 0.05231 0.03703 0.10536 5 2 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0.02288 0.00839 -0.00142 45 1D-1 0.03563 -0.00643 0.02979 -0.00831 -0.01527 46 1D+2 -0.04105 0.00034 0.02526 0.00629 -0.00612 47 1D-2 0.03937 0.00125 0.06339 0.01588 -0.05726 48 16 O 1S 0.08798 -0.02424 -0.14018 -0.00538 0.01094 49 1PX 0.13275 -0.03732 -0.13266 -0.00430 -0.10346 50 1PY 0.13680 0.01141 0.36537 0.06493 -0.26180 51 1PZ 0.40477 0.00882 0.15481 0.07309 -0.04506 52 17 O 1S -0.16411 0.02514 0.01457 -0.00367 0.05779 53 1PX 0.19902 0.01110 0.20881 0.02431 -0.17598 54 1PY -0.20060 0.03696 0.17294 0.03496 -0.02621 55 1PZ 0.33171 -0.03088 0.28025 -0.05419 -0.05868 56 18 H 1S 0.00431 -0.01016 -0.11648 0.35512 -0.13466 57 19 H 1S 0.08165 0.12167 -0.09454 0.22146 0.17213 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45778 -0.44366 -0.43620 -0.42763 1 1 C 1S 0.00767 0.02964 0.00485 0.01692 -0.00623 2 1PX -0.10779 -0.27333 0.09013 -0.02535 0.01680 3 1PY -0.15922 -0.03999 0.02188 0.30207 -0.04366 4 1PZ 0.29481 -0.12325 -0.25715 0.06166 0.02568 5 2 C 1S -0.04261 0.00918 0.00404 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8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821456 Mulliken charges: 1 1 C -0.055192 2 C -0.259704 3 C 0.204355 4 C -0.142280 5 C -0.069893 6 C -0.221057 7 H 0.176663 8 H 0.141277 9 H 0.160575 10 C -0.543243 11 C -0.089546 12 H 0.143333 13 H 0.154477 14 H 0.147615 15 S 1.198062 16 O -0.633044 17 O -0.638716 18 H 0.147773 19 H 0.178544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086085 2 C -0.099128 3 C 0.204355 4 C -0.142280 5 C 0.073440 6 C -0.066580 10 C -0.188035 11 C 0.205842 15 S 1.198062 16 O -0.633044 17 O -0.638716 APT charges: 1 1 C 0.118288 2 C -0.407538 3 C 0.488413 4 C -0.429626 5 C 0.038948 6 C -0.438689 7 H 0.227740 8 H 0.172901 9 H 0.183916 10 C -0.885089 11 C 0.038613 12 H 0.161268 13 H 0.200980 14 H 0.129478 15 S 1.399659 16 O -0.835530 17 O -0.536329 18 H 0.185821 19 H 0.186758 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291189 2 C -0.223623 3 C 0.488413 4 C -0.429626 5 C 0.200216 6 C -0.237709 10 C -0.470591 11 C 0.353912 15 S 1.399659 16 O -0.835530 17 O -0.536329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5574 Z= -0.3827 Tot= 2.8978 N-N= 3.373013181130D+02 E-N=-6.031200168323D+02 KE=-3.430439550658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168770 -0.903585 2 O -1.101652 -1.079756 3 O -1.080606 -0.893128 4 O -1.018432 -1.014090 5 O -0.992423 -1.003336 6 O -0.905666 -0.908851 7 O -0.848874 -0.859781 8 O -0.775875 -0.777234 9 O -0.747650 -0.660332 10 O -0.716787 -0.679461 11 O -0.636841 -0.621374 12 O -0.613519 -0.578990 13 O -0.593750 -0.609634 14 O -0.561361 -0.453520 15 O -0.544890 -0.420521 16 O -0.540177 -0.425875 17 O -0.531508 -0.525531 18 O -0.518642 -0.427161 19 O -0.513095 -0.530809 20 O -0.496813 -0.469573 21 O -0.481665 -0.445811 22 O -0.457782 -0.442633 23 O -0.443658 -0.332450 24 O -0.436198 -0.436564 25 O -0.427633 -0.277611 26 O -0.401405 -0.384131 27 O -0.380415 -0.366220 28 O -0.343898 -0.288577 29 O -0.312852 -0.335657 30 V -0.038807 -0.289099 31 V -0.013141 -0.177840 32 V 0.022820 -0.163201 33 V 0.030643 -0.239202 34 V 0.040713 -0.195913 35 V 0.088672 -0.205819 36 V 0.100905 -0.068912 37 V 0.138650 -0.214499 38 V 0.140123 -0.210261 39 V 0.156064 -0.225805 40 V 0.165497 -0.197082 41 V 0.179610 -0.216162 42 V 0.185533 -0.207833 43 V 0.189881 -0.214387 44 V 0.203167 -0.217387 45 V 0.205720 -0.238987 46 V 0.209864 -0.244432 47 V 0.210912 -0.256030 48 V 0.212379 -0.238392 49 V 0.219712 -0.222013 50 V 0.221236 -0.212568 51 V 0.222694 -0.224472 52 V 0.234463 -0.256045 53 V 0.279214 -0.063780 54 V 0.288622 -0.119631 55 V 0.294510 -0.095703 56 V 0.299855 -0.102744 57 V 0.331067 -0.035805 Total kinetic energy from orbitals=-3.430439550658D+01 Exact polarizability: 159.905 -11.124 117.274 17.514 0.058 47.175 Approx polarizability: 127.200 -14.942 106.590 18.862 -1.835 37.912 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 --- -350.2766 -1.4088 -0.2682 -0.0429 0.5509 0.8483 Low frequencies --- 2.5668 66.1474 95.8937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2142390 37.3741283 41.2962759 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 -- -350.2766 66.1473 95.8937 Red. masses -- 7.2490 7.5067 5.8395 Frc consts -- 0.5240 0.0194 0.0316 IR Inten -- 33.2458 3.0258 0.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.10 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.22 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.16 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.6515 158.1786 218.1024 Red. masses -- 5.0108 13.1357 5.5419 Frc consts -- 0.0342 0.1936 0.1553 IR Inten -- 3.9531 6.9456 38.6553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.31 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.07 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2215 291.7740 303.8378 Red. masses -- 3.7013 10.5065 10.9805 Frc consts -- 0.1248 0.5270 0.5972 IR Inten -- 8.2462 42.0873 109.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.17 0.11 -0.08 -0.44 0.03 0.15 0.33 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.07 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.13 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.26 0.13 -0.20 16 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.23 0.09 17 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.19 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0039 419.6536 436.5037 Red. masses -- 2.7359 2.6535 2.5808 Frc consts -- 0.1952 0.2753 0.2897 IR Inten -- 15.4269 4.4239 8.3313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.16 0.11 13 14 15 A A A Frequencies -- 448.1797 489.3387 558.2022 Red. masses -- 2.8224 4.8010 6.7806 Frc consts -- 0.3340 0.6773 1.2448 IR Inten -- 7.6126 0.5081 1.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.3633 712.5853 747.2659 Red. masses -- 1.4027 1.7540 1.1263 Frc consts -- 0.4135 0.5248 0.3705 IR Inten -- 21.4232 0.5803 7.5035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.08 -0.01 0.17 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.10 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.29 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.04 -0.01 -0.11 0.23 -0.01 -0.50 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.10 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.26 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 1 0.31 -0.08 -0.43 -0.22 0.11 0.44 0.15 -0.05 -0.24 19 1 0.01 -0.03 0.02 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7779 822.3615 855.5097 Red. masses -- 1.2852 5.2349 2.8861 Frc consts -- 0.5015 2.0859 1.2446 IR Inten -- 51.8502 5.3731 28.0897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.13 0.05 -0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 19 1 -0.15 -0.08 0.23 0.34 -0.16 -0.01 0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.5501 897.8560 945.4953 Red. masses -- 4.3871 1.6102 1.5385 Frc consts -- 2.0638 0.7648 0.8103 IR Inten -- 83.6497 17.3032 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.06 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.07 0.06 -0.09 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.34 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.10 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 18 1 -0.06 0.17 0.29 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.05 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6328 962.5768 985.6903 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0034 1.4731 3.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5408 1057.9824 1106.3749 Red. masses -- 1.3830 1.2670 1.7929 Frc consts -- 0.8822 0.8356 1.2930 IR Inten -- 122.7708 19.7370 4.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9237 1178.6189 1194.4561 Red. masses -- 1.3697 11.5965 1.0587 Frc consts -- 1.0989 9.4912 0.8899 IR Inten -- 11.9417 266.6114 1.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.30 -0.24 0.07 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4462 1301.9768 1322.6073 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1463 1.2398 IR Inten -- 1.0079 27.0661 23.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.11 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6678 1382.2023 1448.1066 Red. masses -- 1.9043 1.9544 6.5236 Frc consts -- 2.0742 2.2000 8.0601 IR Inten -- 7.1932 14.4610 16.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.9933 1651.2027 1658.9676 Red. masses -- 8.3431 9.6262 9.8553 Frc consts -- 12.1627 15.4634 15.9807 IR Inten -- 140.1410 98.2284 18.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.04 0.19 -0.06 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.3098 2707.7795 2709.9234 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0379 4.7356 4.7332 IR Inten -- 48.5755 34.7522 63.6211 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8965 2746.8368 2756.4918 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6360 50.1967 71.8640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2437 2765.5627 2775.9929 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7895 IR Inten -- 225.3170 209.5019 111.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.414872612.915323049.38963 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09651 0.03315 0.02840 Rotational constants (GHZ): 2.01104 0.69070 0.59184 1 imaginary frequencies ignored. Zero-point vibrational energy 346297.7 (Joules/Mol) 82.76714 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.17 137.97 154.89 227.58 313.80 (Kelvin) 344.19 419.80 437.15 500.70 603.79 628.03 644.83 704.05 803.13 1017.74 1025.25 1075.15 1170.84 1183.19 1230.89 1285.62 1291.81 1360.36 1374.94 1384.93 1418.19 1497.10 1522.20 1591.82 1678.94 1695.77 1718.55 1829.33 1873.25 1902.93 1956.26 1988.68 2083.50 2263.18 2375.71 2386.88 2495.28 3895.89 3898.97 3947.85 3952.08 3965.97 3972.81 3979.02 3994.03 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095801 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.225 99.489 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.264 27.875 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.536 Vibration 3 0.606 1.943 3.311 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.975 Vibration 6 0.657 1.780 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.396 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.860745D-44 -44.065125 -101.463701 Total V=0 0.401364D+17 16.603538 38.231059 Vib (Bot) 0.105038D-57 -57.978652 -133.500779 Vib (Bot) 1 0.311952D+01 0.494088 1.137679 Vib (Bot) 2 0.214182D+01 0.330784 0.761658 Vib (Bot) 3 0.190348D+01 0.279549 0.643686 Vib (Bot) 4 0.127880D+01 0.106802 0.245920 Vib (Bot) 5 0.907649D+00 -0.042082 -0.096897 Vib (Bot) 6 0.819953D+00 -0.086211 -0.198509 Vib (Bot) 7 0.654781D+00 -0.183904 -0.423455 Vib (Bot) 8 0.624557D+00 -0.204428 -0.470713 Vib (Bot) 9 0.530851D+00 -0.275028 -0.633274 Vib (Bot) 10 0.418526D+00 -0.378278 -0.871017 Vib (Bot) 11 0.397136D+00 -0.401061 -0.923477 Vib (Bot) 12 0.383195D+00 -0.416580 -0.959210 Vib (Bot) 13 0.339032D+00 -0.469759 -1.081660 Vib (Bot) 14 0.278921D+00 -0.554518 -1.276826 Vib (V=0) 0.489792D+03 2.690012 6.193981 Vib (V=0) 1 0.365934D+01 0.563402 1.297282 Vib (V=0) 2 0.269941D+01 0.431269 0.993034 Vib (V=0) 3 0.246806D+01 0.392355 0.903432 Vib (V=0) 4 0.187307D+01 0.272554 0.627579 Vib (V=0) 5 0.153626D+01 0.186464 0.429348 Vib (V=0) 6 0.146038D+01 0.164465 0.378694 Vib (V=0) 7 0.132386D+01 0.121841 0.280548 Vib (V=0) 8 0.130004D+01 0.113958 0.262399 Vib (V=0) 9 0.122925D+01 0.089639 0.206403 Vib (V=0) 10 0.115205D+01 0.061470 0.141539 Vib (V=0) 11 0.113853D+01 0.056343 0.129735 Vib (V=0) 12 0.112995D+01 0.053060 0.122175 Vib (V=0) 13 0.110411D+01 0.043010 0.099035 Vib (V=0) 14 0.107254D+01 0.030412 0.070026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957221D+06 5.981012 13.771789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012309 -0.000016574 0.000004099 2 6 -0.000020718 -0.000006314 -0.000015059 3 6 0.000079689 -0.000028250 0.000012118 4 6 0.000030952 0.000054733 0.000021687 5 6 -0.000014450 -0.000004379 -0.000011462 6 6 0.000003042 0.000018550 0.000004704 7 1 0.000003832 0.000009179 -0.000009545 8 1 -0.000000121 0.000000788 0.000000510 9 1 -0.000000023 -0.000000002 0.000001020 10 6 -0.000057917 0.000015239 0.000018409 11 6 -0.000072977 -0.000019307 0.000028458 12 1 0.000001606 -0.000000082 -0.000001898 13 1 0.000000394 -0.000000449 -0.000000704 14 1 0.000003958 -0.000001498 -0.000007389 15 16 0.000001305 0.000043804 0.000007666 16 8 -0.000025364 0.000005884 -0.000011223 17 8 0.000050857 -0.000065872 -0.000030812 18 1 0.000003444 -0.000003315 -0.000001262 19 1 0.000000182 -0.000002133 -0.000009317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079689 RMS 0.000024805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057792 RMS 0.000013566 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 --- -0.04634 0.00551 0.00700 0.00865 0.01086 Eigenvalues --- 0.01495 0.01725 0.01966 0.02277 0.02298 Eigenvalues --- 0.02517 0.02688 0.02819 0.03043 0.03251 Eigenvalues --- 0.03489 0.06189 0.07598 0.07986 0.08863 Eigenvalues --- 0.09853 0.10363 0.10808 0.10943 0.11154 Eigenvalues --- 0.11248 0.13805 0.14800 0.14982 0.16397 Eigenvalues --- 0.19347 0.22323 0.25538 0.26235 0.26444 Eigenvalues --- 0.26656 0.27211 0.27428 0.27735 0.28039 Eigenvalues --- 0.30880 0.40262 0.41074 0.43438 0.45169 Eigenvalues --- 0.49202 0.62164 0.64065 0.67299 0.70975 Eigenvalues --- 0.92067 Eigenvalue 1 is -4.63D-02 should be greater than 0.000000 Eigenvector: R16 D20 D25 D18 D28 1 -0.69497 0.31234 -0.28444 0.25532 -0.24050 R18 R20 A27 R7 R9 1 -0.16524 0.15998 -0.14721 0.12428 0.11157 Angle between quadratic step and forces= 48.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028620 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 -0.00001 0.00000 -0.00008 -0.00008 2.55907 R2 2.73636 0.00002 0.00000 0.00010 0.00010 2.73646 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76113 0.00002 0.00000 0.00014 0.00014 2.76127 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75793 0.00001 0.00000 0.00025 0.00025 2.75818 R7 2.59232 -0.00006 0.00000 -0.00030 -0.00030 2.59203 R8 2.75662 0.00001 0.00000 0.00011 0.00011 2.75673 R9 2.58986 -0.00006 0.00000 -0.00027 -0.00027 2.58959 R10 2.55899 -0.00001 0.00000 -0.00007 -0.00007 2.55892 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 -0.00001 0.00000 -0.00003 -0.00003 2.04577 R14 2.05047 -0.00001 0.00000 -0.00006 -0.00006 2.05041 R15 2.04829 -0.00001 0.00000 -0.00003 -0.00003 2.04826 R16 3.92704 0.00003 0.00000 0.00109 0.00109 3.92813 R17 2.04804 0.00000 0.00000 -0.00001 -0.00001 2.04803 R18 4.17136 0.00002 0.00000 0.00026 0.00026 4.17162 R19 2.69827 -0.00003 0.00000 -0.00016 -0.00016 2.69811 R20 2.74744 -0.00005 0.00000 -0.00039 -0.00039 2.74704 A1 2.10879 0.00000 0.00000 0.00002 0.00002 2.10880 A2 2.12110 0.00000 0.00000 0.00002 0.00002 2.12112 A3 2.05330 0.00000 0.00000 -0.00004 -0.00004 2.05327 A4 2.12250 0.00000 0.00000 0.00004 0.00004 2.12254 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11847 A6 2.04206 0.00000 0.00000 -0.00005 -0.00005 2.04201 A7 2.05097 -0.00001 0.00000 -0.00007 -0.00007 2.05090 A8 2.10299 0.00001 0.00000 -0.00001 -0.00001 2.10298 A9 2.12258 -0.00001 0.00000 0.00008 0.00008 2.12266 A10 2.06222 0.00000 0.00000 -0.00004 -0.00004 2.06218 A11 2.11027 -0.00002 0.00000 0.00001 0.00001 2.11027 A12 2.10295 0.00002 0.00000 0.00001 0.00001 2.10296 A13 2.12388 0.00000 0.00000 0.00003 0.00003 2.12391 A14 2.04200 0.00000 0.00000 -0.00004 -0.00004 2.04196 A15 2.11724 0.00000 0.00000 0.00002 0.00002 2.11726 A16 2.09760 0.00000 0.00000 0.00002 0.00002 2.09762 A17 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 A18 2.12717 0.00000 0.00000 0.00002 0.00002 2.12719 A19 2.12644 0.00000 0.00000 0.00008 0.00008 2.12652 A20 2.14671 0.00000 0.00000 0.00013 0.00013 2.14683 A21 1.94803 0.00000 0.00000 -0.00003 -0.00003 1.94800 A22 2.16440 0.00000 0.00000 0.00001 0.00001 2.16442 A23 1.67304 -0.00002 0.00000 0.00020 0.00020 1.67324 A24 2.13123 0.00001 0.00000 0.00009 0.00009 2.13133 A25 1.97822 0.00000 0.00000 -0.00006 -0.00006 1.97816 A26 1.72915 0.00000 0.00000 -0.00021 -0.00021 1.72895 A27 2.24703 0.00001 0.00000 0.00039 0.00039 2.24741 A28 2.12824 0.00000 0.00000 0.00010 0.00010 2.12833 A29 1.87630 0.00001 0.00000 0.00023 0.00023 1.87653 D1 0.02009 0.00000 0.00000 0.00000 0.00000 0.02009 D2 3.14133 0.00000 0.00000 -0.00006 -0.00006 3.14127 D3 -3.12237 0.00000 0.00000 0.00003 0.00003 -3.12234 D4 -0.00113 0.00000 0.00000 -0.00003 -0.00003 -0.00116 D5 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00483 D6 3.13487 0.00000 0.00000 -0.00003 -0.00003 3.13485 D7 3.13759 0.00000 0.00000 -0.00003 -0.00003 3.13757 D8 -0.00589 0.00000 0.00000 -0.00006 -0.00006 -0.00595 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01005 D10 -3.02994 0.00000 0.00000 -0.00007 -0.00007 -3.03001 D11 -3.13215 0.00000 0.00000 0.00007 0.00007 -3.13208 D12 0.13115 0.00000 0.00000 -0.00001 -0.00001 0.13114 D13 -0.01399 0.00000 0.00000 -0.00002 -0.00002 -0.01400 D14 -3.02272 0.00001 0.00000 0.00016 0.00016 -3.02255 D15 3.00445 0.00001 0.00000 0.00006 0.00006 3.00450 D16 -0.00428 0.00001 0.00000 0.00023 0.00023 -0.00405 D17 -0.03359 0.00001 0.00000 0.00034 0.00034 -0.03326 D18 -2.77282 0.00000 0.00000 -0.00020 -0.00020 -2.77303 D19 -3.04841 0.00001 0.00000 0.00027 0.00027 -3.04814 D20 0.49555 -0.00001 0.00000 -0.00027 -0.00027 0.49528 D21 0.02942 0.00000 0.00000 0.00002 0.00002 0.02944 D22 -3.12336 0.00000 0.00000 0.00007 0.00007 -3.12329 D23 3.03873 -0.00001 0.00000 -0.00016 -0.00016 3.03857 D24 -0.11405 0.00000 0.00000 -0.00011 -0.00011 -0.11416 D25 -0.39365 0.00002 0.00000 0.00023 0.00023 -0.39342 D26 1.07911 0.00000 0.00000 -0.00006 -0.00006 1.07904 D27 2.90418 -0.00001 0.00000 -0.00015 -0.00015 2.90403 D28 2.88390 0.00002 0.00000 0.00042 0.00042 2.88432 D29 -1.92653 0.00000 0.00000 0.00012 0.00012 -1.92640 D30 -0.10146 0.00000 0.00000 0.00004 0.00004 -0.10142 D31 -0.02036 0.00000 0.00000 -0.00002 -0.00002 -0.02038 D32 3.12320 0.00000 0.00000 0.00002 0.00002 3.12321 D33 3.13290 0.00000 0.00000 -0.00007 -0.00007 3.13283 D34 -0.00673 0.00000 0.00000 -0.00003 -0.00003 -0.00677 D35 -0.98842 0.00001 0.00000 0.00029 0.00029 -0.98813 D36 3.13259 0.00001 0.00000 0.00019 0.00019 3.13278 D37 -1.82022 0.00000 0.00000 -0.00023 -0.00023 -1.82045 D38 -1.33170 0.00000 0.00000 -0.00019 -0.00019 -1.33189 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.798565D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0781 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,17) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4539 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.53 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6455 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6103 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0015 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6148 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1564 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9093 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.49 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6896 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9981 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1835 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9386 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8362 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9971 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6138 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0112 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1106 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3435 -DE/DX = 0.0 ! ! A26 A(17,11,18) 99.0732 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7451 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.939 -DE/DX = 0.0 ! ! A29 A(14,17,15) 107.5042 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1512 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9851 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8985 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6149 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7708 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3373 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.603 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.459 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5143 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8014 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1888 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1422 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2453 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9248 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8711 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6608 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.393 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6855 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9553 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1062 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5346 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5546 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 61.8282 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.397 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2352 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -110.382 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8132 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1665 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.946 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5017 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3858 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -56.6324 -DE/DX = 0.0 ! ! D36 D(18,11,17,15) 179.4844 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -104.2911 -DE/DX = 0.0 ! ! D38 D(16,15,17,14) -76.3007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|MWC14|02-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.7185740965,-1.1400128827,-0.4508975538|C,- 1.565416565,-1.5554567751,0.1249610778|C,-0.5845450096,-0.6063558852,0 .6464819345|C,-0.8854613829,0.8155194795,0.513569879|C,-2.1306116143,1 .1971030112,-0.1436313731|C,-3.0106046548,0.2711163357,-0.5929782873|H ,0.889726885,-2.0952932693,1.1262464658|H,-3.4575611381,-1.8495322356, -0.8236340038|H,-1.3366816629,-2.6145524735,0.2366496195|C,0.631597744 9,-1.0441227269,1.1060362534|C,0.0424770643,1.7660181744,0.8508130617| H,-2.3282230675,2.264561753,-0.2483962554|H,-3.9476501831,0.5522603238 ,-1.0683006852|H,0.8670878454,1.5932188464,1.5327294481|S,1.9845169836 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 13:28:39 2016.