Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 produ ct 1\ksg115 XYLENE-SO2 exo tstate pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.76628 -1.13846 -0.43289 C 1.61316 -1.55419 0.14287 C 0.63218 -0.60533 0.66458 C 0.93292 0.81656 0.53203 C 2.17794 1.19849 -0.12515 C 3.05809 0.27273 -0.57469 H -1.19964 -0.46774 1.80738 H 3.50537 -1.8478 -0.80575 H 1.38457 -2.61334 0.25434 C -0.58405 -1.04329 1.12388 C 0.00465 1.76679 0.8693 H 2.37534 2.266 -0.22978 H 3.99507 0.55412 -1.04999 H 0.1141 2.80628 0.58283 S -1.93639 -0.16747 -0.58556 O -1.41175 1.1876 -0.53575 O -3.20742 -0.65015 -0.14929 H -0.81972 1.59378 1.55147 H -0.84207 -2.0945 1.14371 Add virtual bond connecting atoms O16 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 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) 1.3719 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) 1.0851 estimate D2E/DX2 ! ! R14 R(10,19) 1.0826 estimate D2E/DX2 ! ! R15 R(11,14) 1.0838 estimate D2E/DX2 ! ! R16 R(11,16) 2.0775 estimate D2E/DX2 ! ! R17 R(11,18) 1.0839 estimate D2E/DX2 ! ! R18 R(15,16) 1.4539 estimate D2E/DX2 ! ! R19 R(15,17) 1.4279 estimate D2E/DX2 ! ! R20 R(16,18) 2.2073 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8243 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5296 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.646 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6094 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3786 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0023 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5123 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4944 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6114 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.1582 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9029 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4923 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6885 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9991 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3092 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.183 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9393 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8777 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.9925 estimate D2E/DX2 ! ! A20 A(3,10,19) 121.8319 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.6102 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.1095 estimate D2E/DX2 ! ! A23 A(4,11,16) 95.8575 estimate D2E/DX2 ! ! A24 A(4,11,18) 124.0098 estimate D2E/DX2 ! ! A25 A(14,11,16) 99.0614 estimate D2E/DX2 ! ! A26 A(14,11,18) 113.3443 estimate D2E/DX2 ! ! A27 A(16,15,17) 128.7399 estimate D2E/DX2 ! ! A28 A(11,16,15) 121.9398 estimate D2E/DX2 ! ! A29 A(15,16,18) 107.4988 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.1536 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9856 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.8966 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0646 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.278 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6106 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7703 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3411 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.5747 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.5938 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.4555 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -7.5253 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.808 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.1768 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -172.1283 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.2405 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 158.832 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 1.9255 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -28.4396 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 174.6539 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.6938 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.9458 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.0952 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 6.5444 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.3711 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -61.8173 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 22.5943 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 5.8199 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 110.3737 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -165.2147 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.1709 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -178.9449 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.4961 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.388 estimate D2E/DX2 ! ! D35 D(4,11,16,15) 56.641 estimate D2E/DX2 ! ! D36 D(14,11,16,15) -179.4799 estimate D2E/DX2 ! ! D37 D(17,15,16,11) 104.2962 estimate D2E/DX2 ! ! D38 D(17,15,16,18) 76.3049 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 2.766277 -1.138457 -0.432891 2 6 0 1.613157 -1.554188 0.142865 3 6 0 0.632181 -0.605331 0.664579 4 6 0 0.932924 0.816562 0.532029 5 6 0 2.177943 1.198493 -0.125155 6 6 0 3.058094 0.272728 -0.574688 7 1 0 -1.199641 -0.467743 1.807381 8 1 0 3.505371 -1.847799 -0.805753 9 1 0 1.384573 -2.613338 0.254337 10 6 0 -0.584048 -1.043293 1.123879 11 6 0 0.004647 1.766787 0.869298 12 1 0 2.375344 2.266004 -0.229784 13 1 0 3.995072 0.554119 -1.049995 14 1 0 0.114102 2.806276 0.582833 15 16 0 -1.936392 -0.167473 -0.585559 16 8 0 -1.411755 1.187597 -0.535750 17 8 0 -3.207421 -0.650148 -0.149292 18 1 0 -0.819722 1.593777 1.551468 19 1 0 -0.842075 -2.094501 1.143709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429439 2.822777 2.503366 1.458710 0.000000 6 C 1.448001 2.437283 2.862136 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233097 8 H 1.090161 2.136950 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459901 1.371853 2.471953 3.770184 11 C 4.214586 3.760836 2.462245 1.370539 2.456646 12 H 3.432847 3.913268 3.476071 2.182159 1.090639 13 H 2.180726 3.397262 3.948813 3.456650 2.138342 14 H 4.860725 4.631888 3.451688 2.152211 2.710286 15 S 4.804291 3.879804 2.890006 3.232693 4.359540 16 O 4.782997 4.138598 2.972046 2.602948 3.613120 17 O 6.000328 4.913310 3.925167 4.444985 5.693874 18 H 4.925665 4.220515 2.780408 2.171425 3.457356 19 H 4.052147 2.705881 2.149564 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700498 2.491511 0.000000 10 C 4.228740 1.085075 4.592827 2.663947 0.000000 11 C 3.693352 2.706184 5.303404 4.633343 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463467 4.306828 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013859 2.521731 5.699541 4.209096 2.349058 16 O 4.562680 2.876700 5.784865 4.784433 2.901092 17 O 6.347388 2.809452 6.850320 5.010333 2.942382 18 H 4.615535 2.111799 6.008940 4.923544 2.681886 19 H 4.875241 1.792946 4.770907 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102516 4.963814 5.993218 3.796426 0.000000 16 O 2.077454 3.949518 5.468045 2.489897 1.453939 17 O 4.146864 6.299023 7.357814 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811197 2.985940 19 H 3.962548 5.590373 5.935109 5.024587 2.810931 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207253 3.691733 0.000000 19 H 3.730588 3.058246 3.710817 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 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113416 0.6908565 0.5919439 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137649621939 -2.153446806075 -0.852498836349 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 2.958568635629 -2.939064574431 0.235522323017 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 1.104792625208 -1.145984733577 1.221418902709 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 1.673114490399 1.541003635402 0.970935703795 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 4.025859419574 2.262748663129 -0.270962075119 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 5.689103791978 0.513306375215 -1.120456332814 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 -2.356849282973 -0.885981147473 3.381001706823 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 6.534334888947 -3.493908899217 -1.557105901709 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 2.526607507953 -4.940568014698 0.446173874502 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 -1.193547086978 -1.973613005422 2.089370115543 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 -0.081074842585 3.336668623132 1.608281746907 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 4.398893217006 4.280052102690 -0.468682230677 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 7.459735596365 1.045058328618 -2.018656391857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.125765101177 5.301018154450 1.066941350250 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 -3.749106909801 -0.318553102894 -1.140999545605 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 -2.757686699878 2.242158103193 -1.046874176652 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 -6.151003612774 -1.230676700906 -0.316574394789 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638906480014 3.009727081000 2.897396222978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681147421415 -3.960108241595 2.126843384758 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 337.3160220592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778218502E-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 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31353 -0.15229 0.15302 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31984 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 14 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19455 22 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 27 9 H 1S 0.00777 0.09560 -0.04690 0.04020 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10422 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 32 11 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 35 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 39 15 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 48 16 O 1S 0.40301 0.17226 0.59208 0.15134 0.03339 49 1PX -0.10522 0.01916 -0.04834 -0.06495 0.01665 50 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 51 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 52 17 O 1S 0.47653 -0.24403 -0.49700 -0.03439 0.04954 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19176 2 1PX -0.08557 0.18384 0.14761 0.00135 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 6 1PX 0.17807 0.11895 0.02563 0.16422 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15308 -0.16656 0.20026 -0.16261 0.13015 10 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10571 0.00151 0.00068 -0.07646 13 4 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 15 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 18 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 26 8 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 28 10 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07832 -0.16432 0.11443 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 31 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 32 11 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20961 33 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 34 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 37 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 39 15 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 41 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 49 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05599 50 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 51 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 57 19 H 1S -0.14469 0.15788 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03269 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10998 0.00956 0.16906 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10031 4 1PZ -0.14156 0.06506 -0.05647 -0.09731 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20477 0.06594 -0.09696 -0.06562 7 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 8 1PZ 0.05739 -0.09876 -0.03372 -0.08258 0.11038 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06066 0.17247 11 1PY -0.07303 0.27014 -0.03601 -0.01854 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01719 0.06751 14 1PX -0.11851 -0.18831 0.11581 -0.07689 0.14035 15 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 16 1PZ 0.05576 0.10835 -0.04903 -0.23940 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 19 1PY 0.27970 0.06209 0.22375 0.04683 0.00831 20 1PZ 0.00071 -0.12403 -0.01627 -0.08630 0.08611 21 6 C 1S 0.04183 -0.02306 -0.19246 -0.01159 -0.01725 22 1PX 0.32493 -0.00226 -0.13979 0.00300 0.14043 23 1PY 0.04234 0.31659 -0.03664 -0.02906 0.02781 24 1PZ -0.16629 0.00452 0.07112 -0.09383 -0.02216 25 7 H 1S -0.18725 0.13681 -0.10474 -0.11335 0.08603 26 8 H 1S 0.25361 0.03097 0.21562 0.02954 0.12423 27 9 H 1S 0.17876 0.11331 -0.24417 -0.01022 0.07233 28 10 C 1S -0.07089 -0.06154 -0.02578 -0.06328 -0.01150 29 1PX 0.25878 -0.06940 0.28163 -0.06732 -0.09025 30 1PY 0.00765 0.30593 0.17538 -0.00298 -0.04046 31 1PZ -0.12398 0.06831 -0.11833 -0.26249 0.15586 32 11 C 1S -0.05903 -0.05715 0.02329 -0.05253 -0.03551 33 1PX 0.23428 -0.18034 -0.20858 -0.08214 -0.13002 34 1PY -0.11900 -0.26778 0.27718 -0.01641 0.03434 35 1PZ -0.09851 0.13156 0.08000 -0.24776 0.06104 36 12 H 1S 0.17838 0.10808 0.25045 0.03102 0.00009 37 13 H 1S 0.25657 0.03838 -0.20745 0.01931 0.09042 38 14 H 1S -0.06891 -0.22919 0.17240 0.00517 -0.01022 39 15 S 1S 0.00361 -0.03349 0.02013 0.07740 -0.01229 40 1PX -0.01563 0.05018 -0.02916 0.20606 -0.31405 41 1PY 0.03578 0.00324 0.01831 -0.30813 -0.12390 42 1PZ -0.10652 0.12519 -0.02459 0.27355 0.02471 43 1D 0 -0.01297 0.00984 -0.00221 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1S 0.85668 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85223 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80203 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81834 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20282 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62246 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62598 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49497 54 1PY 0.00000 0.00000 0.00000 1.62549 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 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 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94544 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05536 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87187 13 4 C 1S 1.08698 14 1PX 0.99505 15 1PY 0.97832 16 1PZ 1.08221 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05514 20 1PZ 0.94333 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15755 32 11 C 1S 1.13750 33 1PX 0.96649 34 1PY 1.06761 35 1PZ 0.91755 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81834 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62246 50 1PY 1.50554 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49497 54 1PY 1.62549 55 1PZ 1.63783 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221143 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 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 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 0.823308 Mulliken charges: 1 1 C -0.055100 2 C -0.259798 3 C 0.204514 4 C -0.142556 5 C -0.069774 6 C -0.221143 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089145 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.638806 17 O -0.633182 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204514 4 C -0.142556 5 C 0.073548 6 C -0.066657 10 C -0.188186 11 C 0.206214 15 S 1.198149 16 O -0.638806 17 O -0.633182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373160220592D+02 E-N=-6.031488442842D+02 KE=-3.430471348992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593756 -0.609627 14 O -0.561411 -0.453687 15 O -0.544897 -0.420808 16 O -0.540172 -0.425707 17 O -0.531518 -0.525534 18 O -0.518624 -0.427109 19 O -0.513118 -0.530803 20 O -0.496814 -0.469511 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401411 -0.384028 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163618 33 V 0.030636 -0.238921 34 V 0.040733 -0.195663 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216212 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244580 47 V 0.210876 -0.255888 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471348992D+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 0.000000916 0.000001786 -0.000000548 2 6 -0.000001372 0.000000565 0.000001019 3 6 0.000001399 0.000001401 -0.000002120 4 6 0.000006690 -0.000006890 0.000000147 5 6 -0.000001916 0.000001120 0.000001822 6 6 0.000000678 -0.000002550 -0.000000434 7 1 0.000000220 -0.000000570 -0.000000879 8 1 0.000000053 -0.000000040 -0.000000008 9 1 -0.000000022 -0.000000125 -0.000000096 10 6 -0.000003620 0.000002589 -0.000001147 11 6 -0.000012761 0.000001087 -0.000009916 12 1 0.000000028 -0.000000141 0.000000037 13 1 -0.000000128 0.000000043 -0.000000003 14 1 0.000001807 0.000000936 0.000001985 15 16 0.000001784 -0.000007955 0.000003322 16 8 0.000005316 0.000008238 0.000004644 17 8 0.000000135 -0.000000219 0.000000472 18 1 0.000000979 -0.000000080 0.000002365 19 1 -0.000000185 0.000000803 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012761 RMS 0.000003297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012576 RMS 0.000003368 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 0.02478 0.02892 0.02918 0.04551 Eigenvalues --- 0.05860 0.07368 0.12349 0.15765 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19332 0.21230 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34058 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35341 0.35388 Eigenvalues --- 0.35492 0.35541 0.35683 0.37006 0.38077 Eigenvalues --- 0.50622 0.50873 0.51674 0.53325 0.94202 Eigenvalues --- 1.06539 RFO step: Lambda=-1.20073515D-08 EMin= 1.03747021D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030849 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 -0.00001 -0.00001 2.75782 R7 2.59243 0.00000 0.00000 0.00000 0.00000 2.59243 R8 2.75656 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58994 0.00000 0.00000 0.00001 0.00001 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 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 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 -0.00011 -0.00011 3.92571 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R18 2.74755 0.00001 0.00000 0.00001 0.00001 2.74755 R19 2.69829 0.00000 0.00000 0.00000 0.00000 2.69829 R20 4.17110 0.00000 0.00000 -0.00009 -0.00009 4.17102 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12252 0.00000 0.00000 -0.00002 -0.00002 2.12250 A10 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 A11 2.11015 -0.00001 0.00000 -0.00004 -0.00004 2.11011 A12 2.10299 0.00001 0.00000 0.00002 0.00002 2.10301 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00001 0.00001 2.14663 A20 2.12637 0.00000 0.00000 0.00000 0.00000 2.12637 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13121 0.00000 0.00000 0.00002 0.00002 2.13123 A23 1.67303 -0.00001 0.00000 -0.00005 -0.00005 1.67298 A24 2.16438 0.00000 0.00000 -0.00002 -0.00002 2.16436 A25 1.72895 0.00001 0.00000 0.00008 0.00008 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.24694 0.00000 0.00000 0.00000 0.00000 2.24694 A28 2.12825 -0.00001 0.00000 -0.00008 -0.00008 2.12817 A29 1.87621 -0.00001 0.00000 0.00002 0.00002 1.87623 D1 -0.02013 0.00000 0.00000 -0.00001 -0.00001 -0.02015 D2 -3.14134 0.00000 0.00000 -0.00005 -0.00005 -3.14139 D3 3.12234 0.00000 0.00000 0.00002 0.00002 3.12235 D4 0.00113 0.00000 0.00000 -0.00002 -0.00002 0.00111 D5 0.00485 0.00000 0.00000 0.00003 0.00003 0.00488 D6 -3.13480 0.00000 0.00000 0.00003 0.00003 -3.13477 D7 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01003 0.00000 0.00000 -0.00004 -0.00004 0.00999 D10 3.02978 0.00000 0.00000 -0.00015 -0.00015 3.02964 D11 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D12 -0.13134 0.00000 0.00000 -0.00011 -0.00011 -0.13146 D13 0.01410 0.00000 0.00000 0.00009 0.00009 0.01419 D14 3.02251 0.00000 0.00000 0.00001 0.00001 3.02251 D15 -3.00421 0.00000 0.00000 0.00019 0.00019 -3.00402 D16 0.00420 0.00000 0.00000 0.00011 0.00011 0.00430 D17 2.77214 0.00000 0.00000 0.00006 0.00006 2.77220 D18 0.03361 0.00000 0.00000 0.00003 0.00003 0.03363 D19 -0.49636 0.00000 0.00000 -0.00004 -0.00004 -0.49641 D20 3.04829 0.00000 0.00000 -0.00008 -0.00008 3.04821 D21 -0.02956 0.00000 0.00000 -0.00008 -0.00008 -0.02964 D22 3.12319 0.00000 0.00000 -0.00005 -0.00005 3.12314 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11422 0.00000 0.00000 0.00003 0.00003 0.11425 D25 -2.90372 0.00000 0.00000 0.00016 0.00016 -2.90356 D26 -1.07892 0.00001 0.00000 0.00023 0.00023 -1.07868 D27 0.39434 0.00000 0.00000 0.00021 0.00021 0.39455 D28 0.10158 0.00000 0.00000 0.00008 0.00008 0.10165 D29 1.92639 0.00001 0.00000 0.00015 0.00015 1.92653 D30 -2.88354 0.00000 0.00000 0.00012 0.00012 -2.88342 D31 0.02044 0.00000 0.00000 0.00002 0.00002 0.02046 D32 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98857 0.00000 0.00000 -0.00028 -0.00028 0.98829 D36 -3.13251 0.00000 0.00000 -0.00025 -0.00025 -3.13277 D37 1.82031 0.00000 0.00000 0.00003 0.00003 1.82034 D38 1.33177 0.00000 0.00000 -0.00005 -0.00005 1.33172 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-6.003549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -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) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! 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) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8319 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0614 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7399 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9398 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5938 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.808 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1768 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.832 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4396 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3711 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5943 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8199 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3737 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.641 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4799 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.2962 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.3049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766277 -1.138457 -0.432891 2 6 0 1.613157 -1.554188 0.142865 3 6 0 0.632181 -0.605331 0.664579 4 6 0 0.932924 0.816562 0.532029 5 6 0 2.177943 1.198493 -0.125155 6 6 0 3.058094 0.272728 -0.574688 7 1 0 -1.199641 -0.467743 1.807381 8 1 0 3.505371 -1.847799 -0.805753 9 1 0 1.384573 -2.613338 0.254337 10 6 0 -0.584048 -1.043293 1.123879 11 6 0 0.004647 1.766787 0.869298 12 1 0 2.375344 2.266004 -0.229784 13 1 0 3.995072 0.554119 -1.049995 14 1 0 0.114102 2.806276 0.582833 15 16 0 -1.936392 -0.167473 -0.585559 16 8 0 -1.411755 1.187597 -0.535750 17 8 0 -3.207421 -0.650148 -0.149292 18 1 0 -0.819722 1.593777 1.551468 19 1 0 -0.842075 -2.094501 1.143709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429439 2.822777 2.503366 1.458710 0.000000 6 C 1.448001 2.437283 2.862136 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233097 8 H 1.090161 2.136950 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459901 1.371853 2.471953 3.770184 11 C 4.214586 3.760836 2.462245 1.370539 2.456646 12 H 3.432847 3.913268 3.476071 2.182159 1.090639 13 H 2.180726 3.397262 3.948813 3.456650 2.138342 14 H 4.860725 4.631888 3.451688 2.152211 2.710286 15 S 4.804291 3.879804 2.890006 3.232693 4.359540 16 O 4.782997 4.138598 2.972046 2.602948 3.613120 17 O 6.000328 4.913310 3.925167 4.444985 5.693874 18 H 4.925665 4.220515 2.780408 2.171425 3.457356 19 H 4.052147 2.705881 2.149564 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700498 2.491511 0.000000 10 C 4.228740 1.085075 4.592827 2.663947 0.000000 11 C 3.693352 2.706184 5.303404 4.633343 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463467 4.306828 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013859 2.521731 5.699541 4.209096 2.349058 16 O 4.562680 2.876700 5.784865 4.784433 2.901092 17 O 6.347388 2.809452 6.850320 5.010333 2.942382 18 H 4.615535 2.111799 6.008940 4.923544 2.681886 19 H 4.875241 1.792946 4.770907 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102516 4.963814 5.993218 3.796426 0.000000 16 O 2.077454 3.949518 5.468045 2.489897 1.453939 17 O 4.146864 6.299023 7.357814 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811197 2.985940 19 H 3.962548 5.590373 5.935109 5.024587 2.810931 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207253 3.691733 0.000000 19 H 3.730588 3.058246 3.710817 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 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113416 0.6908565 0.5919439 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.7662773,-1.13845664,-0.4328905 8|C,1.6131573,-1.55418764,0.14286542|C,0.6321813,-0.60533064,0.6645794 2|C,0.9329243,0.81656236,0.53202942|C,2.1779433,1.19849336,-0.12515458 |C,3.0580943,0.27272836,-0.57468758|H,-1.1996407,-0.46774264,1.8073814 2|H,3.5053713,-1.84779864,-0.80575258|H,1.3845733,-2.61333764,0.254337 42|C,-0.5840477,-1.04329264,1.12387942|C,0.0046473,1.76678736,0.869298 42|H,2.3753443,2.26600436,-0.22978358|H,3.9950723,0.55411936,-1.049994 58|H,0.1141023,2.80627636,0.58283342|S,-1.9363917,-0.16747264,-0.58555 858|O,-1.4117547,1.18759736,-0.53574958|O,-3.2074207,-0.65014764,-0.14 929158|H,-0.8197217,1.59377736,1.55146842|H,-0.8420747,-2.09450064,1.1 4370942||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.731e- 009|RMSF=3.297e-006|Dipole=1.1096664,0.2196914,-0.1496207|PG=C01 [X(C8 H8O2S1)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:48:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 1\ksg115 XYLENE-SO2 exo tstate pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7662773,-1.13845664,-0.43289058 C,0,1.6131573,-1.55418764,0.14286542 C,0,0.6321813,-0.60533064,0.66457942 C,0,0.9329243,0.81656236,0.53202942 C,0,2.1779433,1.19849336,-0.12515458 C,0,3.0580943,0.27272836,-0.57468758 H,0,-1.1996407,-0.46774264,1.80738142 H,0,3.5053713,-1.84779864,-0.80575258 H,0,1.3845733,-2.61333764,0.25433742 C,0,-0.5840477,-1.04329264,1.12387942 C,0,0.0046473,1.76678736,0.86929842 H,0,2.3753443,2.26600436,-0.22978358 H,0,3.9950723,0.55411936,-1.04999458 H,0,0.1141023,2.80627636,0.58283342 S,0,-1.9363917,-0.16747264,-0.58555858 O,0,-1.4117547,1.18759736,-0.53574958 O,0,-3.2074207,-0.65014764,-0.14929158 H,0,-0.8197217,1.59377736,1.55146842 H,0,-0.8420747,-2.09450064,1.14370942 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 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) 1.3719 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) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9925 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8319 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6102 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1095 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8575 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0098 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0614 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7399 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.9398 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.4988 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.278 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6106 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7703 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5747 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5938 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4555 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5253 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1768 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1283 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2405 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.832 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9255 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4396 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6539 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6938 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9458 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0952 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5444 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3711 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8173 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5943 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8199 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3737 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2147 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4961 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.641 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4799 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 104.2962 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.3049 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 2.766277 -1.138457 -0.432891 2 6 0 1.613157 -1.554188 0.142865 3 6 0 0.632181 -0.605331 0.664579 4 6 0 0.932924 0.816562 0.532029 5 6 0 2.177943 1.198493 -0.125155 6 6 0 3.058094 0.272728 -0.574688 7 1 0 -1.199641 -0.467743 1.807381 8 1 0 3.505371 -1.847799 -0.805753 9 1 0 1.384573 -2.613338 0.254337 10 6 0 -0.584048 -1.043293 1.123879 11 6 0 0.004647 1.766787 0.869298 12 1 0 2.375344 2.266004 -0.229784 13 1 0 3.995072 0.554119 -1.049995 14 1 0 0.114102 2.806276 0.582833 15 16 0 -1.936392 -0.167473 -0.585559 16 8 0 -1.411755 1.187597 -0.535750 17 8 0 -3.207421 -0.650148 -0.149292 18 1 0 -0.819722 1.593777 1.551468 19 1 0 -0.842075 -2.094501 1.143709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429439 2.822777 2.503366 1.458710 0.000000 6 C 1.448001 2.437283 2.862136 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233097 8 H 1.090161 2.136950 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459901 1.371853 2.471953 3.770184 11 C 4.214586 3.760836 2.462245 1.370539 2.456646 12 H 3.432847 3.913268 3.476071 2.182159 1.090639 13 H 2.180726 3.397262 3.948813 3.456650 2.138342 14 H 4.860725 4.631888 3.451688 2.152211 2.710286 15 S 4.804291 3.879804 2.890006 3.232693 4.359540 16 O 4.782997 4.138598 2.972046 2.602948 3.613120 17 O 6.000328 4.913310 3.925167 4.444985 5.693874 18 H 4.925665 4.220515 2.780408 2.171425 3.457356 19 H 4.052147 2.705881 2.149564 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700498 2.491511 0.000000 10 C 4.228740 1.085075 4.592827 2.663947 0.000000 11 C 3.693352 2.706184 5.303404 4.633343 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463467 4.306828 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013859 2.521731 5.699541 4.209096 2.349058 16 O 4.562680 2.876700 5.784865 4.784433 2.901092 17 O 6.347388 2.809452 6.850320 5.010333 2.942382 18 H 4.615535 2.111799 6.008940 4.923544 2.681886 19 H 4.875241 1.792946 4.770907 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102516 4.963814 5.993218 3.796426 0.000000 16 O 2.077454 3.949518 5.468045 2.489897 1.453939 17 O 4.146864 6.299023 7.357814 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811197 2.985940 19 H 3.962548 5.590373 5.935109 5.024587 2.810931 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207253 3.691733 0.000000 19 H 3.730588 3.058246 3.710817 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 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113416 0.6908565 0.5919439 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137649621939 -2.153446806075 -0.852498836349 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 2.958568635629 -2.939064574431 0.235522323017 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 1.104792625208 -1.145984733577 1.221418902709 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 1.673114490399 1.541003635402 0.970935703795 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 4.025859419574 2.262748663129 -0.270962075119 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 5.689103791978 0.513306375215 -1.120456332814 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 -2.356849282973 -0.885981147473 3.381001706823 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 6.534334888947 -3.493908899217 -1.557105901709 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 2.526607507953 -4.940568014698 0.446173874502 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 -1.193547086978 -1.973613005422 2.089370115543 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 -0.081074842585 3.336668623132 1.608281746907 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 4.398893217006 4.280052102690 -0.468682230677 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 7.459735596365 1.045058328618 -2.018656391857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.125765101177 5.301018154450 1.066941350250 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 -3.749106909801 -0.318553102894 -1.140999545605 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 -2.757686699878 2.242158103193 -1.046874176652 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 -6.151003612774 -1.230676700906 -0.316574394789 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638906480014 3.009727081000 2.897396222978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681147421415 -3.960108241595 2.126843384758 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 337.3160220592 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 1\ksg115 XYLENE-SO2 exo tstate pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778218957E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-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=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-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=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31353 -0.15229 0.15302 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31984 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 14 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19455 22 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 27 9 H 1S 0.00777 0.09560 -0.04690 0.04020 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10422 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 32 11 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 35 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 39 15 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 48 16 O 1S 0.40301 0.17226 0.59208 0.15134 0.03339 49 1PX -0.10522 0.01916 -0.04834 -0.06495 0.01665 50 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 51 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 52 17 O 1S 0.47653 -0.24403 -0.49700 -0.03439 0.04954 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19176 2 1PX -0.08557 0.18384 0.14761 0.00135 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 6 1PX 0.17807 0.11895 0.02563 0.16422 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15308 -0.16656 0.20026 -0.16261 0.13015 10 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10571 0.00151 0.00068 -0.07646 13 4 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 15 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 18 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 26 8 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 28 10 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07832 -0.16432 0.11443 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 31 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 32 11 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20961 33 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 34 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 37 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 39 15 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 41 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 49 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05599 50 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 51 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 57 19 H 1S -0.14469 0.15788 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03269 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10998 0.00956 0.16906 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10031 4 1PZ -0.14156 0.06506 -0.05647 -0.09731 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20477 0.06594 -0.09696 -0.06562 7 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 8 1PZ 0.05739 -0.09876 -0.03372 -0.08258 0.11038 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06066 0.17247 11 1PY -0.07303 0.27014 -0.03601 -0.01854 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01719 0.06751 14 1PX -0.11851 -0.18831 0.11581 -0.07689 0.14035 15 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 16 1PZ 0.05576 0.10835 -0.04903 -0.23940 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 19 1PY 0.27970 0.06209 0.22375 0.04683 0.00831 20 1PZ 0.00071 -0.12403 -0.01627 -0.08630 0.08611 21 6 C 1S 0.04183 -0.02306 -0.19246 -0.01159 -0.01725 22 1PX 0.32493 -0.00226 -0.13979 0.00300 0.14043 23 1PY 0.04234 0.31659 -0.03664 -0.02906 0.02781 24 1PZ -0.16629 0.00452 0.07112 -0.09383 -0.02216 25 7 H 1S -0.18725 0.13681 -0.10474 -0.11335 0.08603 26 8 H 1S 0.25361 0.03097 0.21562 0.02954 0.12423 27 9 H 1S 0.17876 0.11331 -0.24417 -0.01022 0.07233 28 10 C 1S -0.07089 -0.06154 -0.02578 -0.06328 -0.01150 29 1PX 0.25878 -0.06940 0.28163 -0.06732 -0.09025 30 1PY 0.00765 0.30593 0.17538 -0.00298 -0.04046 31 1PZ -0.12398 0.06831 -0.11833 -0.26249 0.15586 32 11 C 1S -0.05903 -0.05715 0.02329 -0.05253 -0.03551 33 1PX 0.23428 -0.18034 -0.20858 -0.08214 -0.13002 34 1PY -0.11900 -0.26778 0.27718 -0.01641 0.03434 35 1PZ -0.09851 0.13156 0.08000 -0.24776 0.06104 36 12 H 1S 0.17838 0.10808 0.25045 0.03102 0.00009 37 13 H 1S 0.25657 0.03838 -0.20745 0.01931 0.09042 38 14 H 1S -0.06891 -0.22919 0.17240 0.00517 -0.01022 39 15 S 1S 0.00361 -0.03349 0.02013 0.07740 -0.01229 40 1PX -0.01563 0.05018 -0.02916 0.20606 -0.31405 41 1PY 0.03578 0.00324 0.01831 -0.30813 -0.12390 42 1PZ -0.10652 0.12519 -0.02459 0.27355 0.02471 43 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00900 44 1D+1 -0.00109 0.00387 0.00299 -0.01030 -0.02040 45 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 46 1D+2 -0.00130 0.00340 0.00630 0.03316 0.04816 47 1D-2 0.00734 0.00049 -0.00743 0.03786 -0.02841 48 16 O 1S -0.01704 -0.02840 -0.01985 0.12514 0.22132 49 1PX -0.02628 0.04995 -0.03854 0.42063 -0.07961 50 1PY -0.04988 -0.03386 0.02352 0.08982 0.47029 51 1PZ -0.11509 0.14721 0.01703 0.27905 0.06447 52 17 O 1S 0.03601 0.03204 -0.02087 -0.06370 -0.31547 53 1PX -0.04660 -0.01051 0.00252 0.27862 0.38454 54 1PY 0.00606 -0.00707 0.03694 -0.20122 0.17806 55 1PZ -0.05933 0.09076 -0.04090 0.17360 -0.19018 56 18 H 1S -0.18783 0.15700 0.12322 -0.08733 0.08498 57 19 H 1S -0.07758 -0.20234 -0.17716 -0.01970 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX 0.20302 -0.22862 -0.12249 -0.10159 0.11271 3 1PY 0.01517 0.07472 0.17683 -0.02857 0.30331 4 1PZ -0.07569 0.13370 0.05221 0.03698 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85223 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80203 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81834 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20282 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62246 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62598 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49497 54 1PY 0.00000 0.00000 0.00000 1.62549 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 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 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94544 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05536 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87187 13 4 C 1S 1.08698 14 1PX 0.99505 15 1PY 0.97832 16 1PZ 1.08221 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05514 20 1PZ 0.94333 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15755 32 11 C 1S 1.13750 33 1PX 0.96649 34 1PY 1.06761 35 1PZ 0.91755 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81834 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62246 50 1PY 1.50554 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49497 54 1PY 1.62549 55 1PZ 1.63783 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221143 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 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 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 0.823308 Mulliken charges: 1 1 C -0.055100 2 C -0.259798 3 C 0.204514 4 C -0.142556 5 C -0.069774 6 C -0.221143 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089145 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.638806 17 O -0.633182 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204514 4 C -0.142556 5 C 0.073548 6 C -0.066657 10 C -0.188186 11 C 0.206214 15 S 1.198149 16 O -0.638806 17 O -0.633182 APT charges: 1 1 C 0.118595 2 C -0.407804 3 C 0.488929 4 C -0.430145 5 C 0.039186 6 C -0.438993 7 H 0.186820 8 H 0.172898 9 H 0.183926 10 C -0.885580 11 C 0.039385 12 H 0.161256 13 H 0.201005 14 H 0.185738 15 S 1.399851 16 O -0.536320 17 O -0.835902 18 H 0.129419 19 H 0.227720 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291493 2 C -0.223878 3 C 0.488929 4 C -0.430145 5 C 0.200442 6 C -0.237988 10 C -0.471041 11 C 0.354543 15 S 1.399851 16 O -0.536320 17 O -0.835902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373160220592D+02 E-N=-6.031488443048D+02 KE=-3.430471348750D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609627 14 O -0.561411 -0.453687 15 O -0.544897 -0.420808 16 O -0.540172 -0.425707 17 O -0.531518 -0.525534 18 O -0.518624 -0.427109 19 O -0.513118 -0.530803 20 O -0.496814 -0.469511 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401411 -0.384028 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163618 33 V 0.030636 -0.238921 34 V 0.040733 -0.195663 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216212 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244580 47 V 0.210876 -0.255888 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471348750D+01 Exact polarizability: 159.972 11.122 117.255 -17.454 0.061 47.190 Approx polarizability: 127.264 14.940 106.598 -18.811 -1.835 37.927 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 --- -351.6919 -1.4665 -0.4156 -0.1939 0.2370 0.5224 Low frequencies --- 1.3142 66.1106 96.0091 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2687666 37.4153353 41.2752151 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 -- -351.6919 66.1106 96.0091 Red. masses -- 7.2550 7.5120 5.8484 Frc consts -- 0.5287 0.0193 0.0318 IR Inten -- 33.3607 3.0370 0.9187 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 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 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 0.21 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 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7790 158.3492 218.2984 Red. masses -- 4.9991 13.1323 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9399 6.9542 38.8356 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 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 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 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 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 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2835 291.8145 304.0019 Red. masses -- 3.7028 10.5482 10.8877 Frc consts -- 0.1249 0.5292 0.5928 IR Inten -- 8.2931 42.1460 109.5466 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 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 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 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -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 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0490 419.6482 436.5592 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6127 4.4550 8.3238 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 0.14 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 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 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 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2693 489.3975 558.2151 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6058 0.5121 1.3803 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 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 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 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5563 712.6901 747.4995 Red. masses -- 1.4220 1.7264 1.1258 Frc consts -- 0.4194 0.5167 0.3706 IR Inten -- 21.3553 0.7107 7.5451 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 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 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 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 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 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7905 822.3785 855.4554 Red. masses -- 1.2854 5.2312 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7055 5.3825 28.6394 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 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 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 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3512 897.8430 945.4777 Red. masses -- 4.4539 1.6007 1.5382 Frc consts -- 2.0943 0.7603 0.8102 IR Inten -- 84.3042 16.3451 6.3013 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 0.05 -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 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 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 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -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 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6369 962.5816 985.6934 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0109 1.4700 3.7759 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 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 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 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5408 1058.0254 1106.3696 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5076 19.8690 4.0105 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 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 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 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9199 1178.5305 1194.4456 Red. masses -- 1.3700 11.5474 1.0587 Frc consts -- 1.0992 9.4496 0.8900 IR Inten -- 11.9879 266.7605 1.8192 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 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 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 0.07 -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 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4439 1301.9217 1322.5822 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1086 23.0331 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 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 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 0.12 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 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 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 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6749 1382.1726 1448.0935 Red. masses -- 1.9049 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2005 14.5384 16.7499 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 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 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 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 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 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6916 1651.0683 1658.7904 Red. masses -- 8.3350 9.6259 9.8552 Frc consts -- 12.1463 15.4604 15.9772 IR Inten -- 140.3567 98.4921 18.0586 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 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 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 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2693 2707.7568 2709.9238 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6878 34.7805 63.6480 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 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 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 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 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 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8972 2746.8367 2756.4953 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5780 50.1889 71.8199 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 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 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 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 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 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2220 2765.5642 2776.0025 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1478 209.4957 111.9560 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 -0.01 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 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 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 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 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 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 -- 897.282292612.324153048.83839 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 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) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01134 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.83 314.08 (Kelvin) 344.28 419.86 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.75 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 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 0.856618D-44 -44.067213 -101.468507 Total V=0 0.399940D+17 16.601995 38.227506 Vib (Bot) 0.104564D-57 -57.980619 -133.505308 Vib (Bot) 1 0.312127D+01 0.494331 1.138239 Vib (Bot) 2 0.213920D+01 0.330252 0.760434 Vib (Bot) 3 0.190118D+01 0.279024 0.642476 Vib (Bot) 4 0.127735D+01 0.106311 0.244789 Vib (Bot) 5 0.906760D+00 -0.042507 -0.097877 Vib (Bot) 6 0.819717D+00 -0.086336 -0.198796 Vib (Bot) 7 0.654675D+00 -0.183974 -0.423616 Vib (Bot) 8 0.624162D+00 -0.204703 -0.471346 Vib (Bot) 9 0.530766D+00 -0.275096 -0.633433 Vib (Bot) 10 0.418533D+00 -0.378270 -0.871000 Vib (Bot) 11 0.397068D+00 -0.401135 -0.923648 Vib (Bot) 12 0.383091D+00 -0.416698 -0.959483 Vib (Bot) 13 0.338974D+00 -0.469833 -1.081831 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.488190D+03 2.688589 6.190705 Vib (V=0) 1 0.366106D+01 0.563607 1.297753 Vib (V=0) 2 0.269686D+01 0.430858 0.992088 Vib (V=0) 3 0.246583D+01 0.391963 0.902529 Vib (V=0) 4 0.187172D+01 0.272242 0.626860 Vib (V=0) 5 0.153548D+01 0.186244 0.428842 Vib (V=0) 6 0.146018D+01 0.164405 0.378556 Vib (V=0) 7 0.132377D+01 0.121813 0.280485 Vib (V=0) 8 0.129974D+01 0.113855 0.262161 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061472 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053035 0.122118 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956955D+06 5.980892 13.771512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000916 0.000001786 -0.000000548 2 6 -0.000001371 0.000000564 0.000001019 3 6 0.000001398 0.000001402 -0.000002118 4 6 0.000006691 -0.000006890 0.000000147 5 6 -0.000001916 0.000001121 0.000001823 6 6 0.000000677 -0.000002550 -0.000000435 7 1 0.000000220 -0.000000571 -0.000000879 8 1 0.000000053 -0.000000040 -0.000000008 9 1 -0.000000022 -0.000000125 -0.000000096 10 6 -0.000003621 0.000002589 -0.000001148 11 6 -0.000012760 0.000001087 -0.000009915 12 1 0.000000028 -0.000000141 0.000000037 13 1 -0.000000128 0.000000043 -0.000000003 14 1 0.000001808 0.000000937 0.000001984 15 16 0.000001783 -0.000007957 0.000003320 16 8 0.000005315 0.000008238 0.000004644 17 8 0.000000135 -0.000000218 0.000000473 18 1 0.000000979 -0.000000081 0.000002365 19 1 -0.000000185 0.000000803 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012760 RMS 0.000003297 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 0.000012574 RMS 0.000003368 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 --- -0.04662 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22338 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30877 0.40265 0.41083 0.43440 0.45177 Eigenvalues --- 0.49209 0.62197 0.64062 0.67295 0.70976 Eigenvalues --- 0.92284 Eigenvalue 1 is -4.66D-02 should be greater than 0.000000 Eigenvector: R16 D19 D27 D17 D30 1 -0.69492 -0.31195 0.28434 -0.25507 0.24059 R20 R18 A27 R7 R9 1 -0.16526 0.16038 -0.14723 0.12465 0.11191 Angle between quadratic step and forces= 56.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00002 0.00002 2.55919 R2 2.73633 0.00000 0.00000 -0.00002 -0.00002 2.73630 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 -0.00003 -0.00003 2.76106 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 -0.00005 -0.00005 2.75778 R7 2.59243 0.00000 0.00000 0.00005 0.00005 2.59248 R8 2.75656 0.00000 0.00000 -0.00002 -0.00002 2.75654 R9 2.58994 0.00000 0.00000 0.00005 0.00005 2.59000 R10 2.55902 0.00000 0.00000 0.00002 0.00002 2.55903 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 2.05049 0.00000 0.00000 0.00001 0.00001 2.05050 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 -0.00022 -0.00022 3.92560 R17 2.04830 0.00000 0.00000 0.00001 0.00001 2.04831 R18 2.74755 0.00001 0.00000 0.00008 0.00008 2.74763 R19 2.69829 0.00000 0.00000 0.00002 0.00002 2.69831 R20 4.17110 0.00000 0.00000 -0.00009 -0.00009 4.17101 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 A4 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12247 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 A7 2.05098 0.00000 0.00000 0.00001 0.00001 2.05099 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10304 A9 2.12252 0.00000 0.00000 -0.00003 -0.00003 2.12249 A10 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 A11 2.11015 -0.00001 0.00000 -0.00002 -0.00002 2.11014 A12 2.10299 0.00001 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00000 0.00000 0.00001 0.00001 2.04203 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09758 A17 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14662 0.00000 0.00000 -0.00002 -0.00002 2.14660 A20 2.12637 0.00000 0.00000 -0.00001 -0.00001 2.12635 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13121 0.00000 0.00000 -0.00002 -0.00002 2.13119 A23 1.67303 -0.00001 0.00000 -0.00002 -0.00002 1.67301 A24 2.16438 0.00000 0.00000 -0.00001 -0.00001 2.16437 A25 1.72895 0.00001 0.00000 0.00009 0.00009 1.72904 A26 1.97823 0.00000 0.00000 0.00001 0.00001 1.97824 A27 2.24694 0.00000 0.00000 -0.00006 -0.00006 2.24688 A28 2.12825 -0.00001 0.00000 -0.00004 -0.00004 2.12821 A29 1.87621 -0.00001 0.00000 -0.00003 -0.00003 1.87618 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02014 D2 -3.14134 0.00000 0.00000 -0.00001 -0.00001 -3.14135 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 -0.00001 -0.00001 0.00112 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02978 0.00000 0.00000 0.00001 0.00001 3.02979 D11 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D12 -0.13134 0.00000 0.00000 0.00001 0.00001 -0.13133 D13 0.01410 0.00000 0.00000 -0.00002 -0.00002 0.01408 D14 3.02251 0.00000 0.00000 -0.00003 -0.00003 3.02248 D15 -3.00421 0.00000 0.00000 -0.00001 -0.00001 -3.00422 D16 0.00420 0.00000 0.00000 -0.00002 -0.00002 0.00417 D17 2.77214 0.00000 0.00000 -0.00004 -0.00004 2.77210 D18 0.03361 0.00000 0.00000 0.00005 0.00005 0.03365 D19 -0.49636 0.00000 0.00000 -0.00005 -0.00005 -0.49641 D20 3.04829 0.00000 0.00000 0.00004 0.00004 3.04833 D21 -0.02956 0.00000 0.00000 0.00001 0.00001 -0.02955 D22 3.12319 0.00000 0.00000 0.00001 0.00001 3.12320 D23 -3.03853 0.00000 0.00000 0.00002 0.00002 -3.03851 D24 0.11422 0.00000 0.00000 0.00002 0.00002 0.11425 D25 -2.90372 0.00000 0.00000 -0.00003 -0.00003 -2.90376 D26 -1.07892 0.00001 0.00000 0.00006 0.00006 -1.07886 D27 0.39434 0.00000 0.00000 0.00011 0.00011 0.39445 D28 0.10158 0.00000 0.00000 -0.00005 -0.00005 0.10153 D29 1.92639 0.00001 0.00000 0.00005 0.00005 1.92643 D30 -2.88354 0.00000 0.00000 0.00010 0.00010 -2.88344 D31 0.02044 0.00000 0.00000 0.00000 0.00000 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98857 0.00000 0.00000 -0.00005 -0.00005 0.98852 D36 -3.13251 0.00000 0.00000 -0.00006 -0.00006 -3.13257 D37 1.82031 0.00000 0.00000 0.00010 0.00010 1.82041 D38 1.33177 0.00000 0.00000 0.00007 0.00007 1.33184 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-7.813463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -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) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! 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) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8319 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0614 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7399 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9398 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5938 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.808 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1768 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.832 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4396 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3711 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5943 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8199 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3737 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.641 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4799 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.2962 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.3049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7662773,-1.13845664,-0.43289058|C,1.613157 3,-1.55418764,0.14286542|C,0.6321813,-0.60533064,0.66457942|C,0.932924 3,0.81656236,0.53202942|C,2.1779433,1.19849336,-0.12515458|C,3.0580943 ,0.27272836,-0.57468758|H,-1.1996407,-0.46774264,1.80738142|H,3.505371 3,-1.84779864,-0.80575258|H,1.3845733,-2.61333764,0.25433742|C,-0.5840 477,-1.04329264,1.12387942|C,0.0046473,1.76678736,0.86929842|H,2.37534 43,2.26600436,-0.22978358|H,3.9950723,0.55411936,-1.04999458|H,0.11410 23,2.80627636,0.58283342|S,-1.9363917,-0.16747264,-0.58555858|O,-1.411 7547,1.18759736,-0.53574958|O,-3.2074207,-0.65014764,-0.14929158|H,-0. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:48:41 2017.