Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6028. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\EX3EXOJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 2.71845 -1.13989 -0.451 C 1.56527 -1.55533 0.12481 C 0.58449 -0.60622 0.64646 C 0.88549 0.81562 0.5137 C 2.1306 1.19722 -0.14351 C 3.01056 0.27123 -0.59295 H -1.24732 -0.46811 1.7892 H 3.4574 -1.84941 -0.82381 H 1.33647 -2.61442 0.2364 C -0.63179 -1.04388 1.10583 C -0.04263 1.76604 0.85078 H 2.32822 2.26468 -0.24825 H 3.9476 0.55238 -1.06828 H 0.06701 2.80547 0.56416 S -1.98381 -0.16864 -0.60368 O -1.45937 1.1865 -0.55415 O -3.25486 -0.65141 -0.16759 H -0.86712 1.59326 1.53286 H -0.89009 -2.09501 1.1257 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 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 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) 2.0777 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) 2.2072 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.379 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0018 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4948 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.611 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4927 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9986 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3095 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9388 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9942 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8335 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.611 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1103 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8559 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0104 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0717 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3437 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7423 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.9364 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.5036 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1538 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.985 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8961 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2768 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6119 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7712 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3401 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5781 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5945 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4582 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5254 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8029 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1708 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1306 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2372 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9199 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4357 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6454 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6899 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9493 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0903 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5489 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3708 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8054 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5878 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8192 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3846 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2222 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1703 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9455 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4964 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3878 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6227 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4954 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 104.3227 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.327 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458263 1.461117 0.000000 4 C 2.848583 2.496942 1.459399 0.000000 5 C 2.429444 2.822787 2.503384 1.458720 0.000000 6 C 1.448009 2.437286 2.862146 2.457021 1.354167 7 H 4.604036 3.444252 2.163430 2.797091 4.233091 8 H 1.090162 2.136947 3.458451 3.937775 3.391928 9 H 2.134632 1.089255 2.183233 3.470654 3.911980 10 C 3.695552 2.459889 1.371822 2.471937 3.770173 11 C 4.214572 3.760830 2.462241 1.370517 2.456642 12 H 3.432853 3.913278 3.476087 2.182162 1.090639 13 H 2.180730 3.397261 3.948823 3.456657 2.138338 14 H 4.860714 4.631882 3.451687 2.152197 2.710291 15 S 4.803947 3.879373 2.889715 3.232670 4.359554 16 O 4.782984 4.138482 2.971976 2.603117 3.613400 17 O 5.999949 4.912858 3.924956 4.445085 5.693962 18 H 4.925659 4.220509 2.780388 2.171411 3.457366 19 H 4.052142 2.705886 2.149545 3.463953 4.644811 6 7 8 9 10 6 C 0.000000 7 H 4.934649 0.000000 8 H 2.179472 5.556097 0.000000 9 H 3.437641 3.700512 2.491514 0.000000 10 C 4.228720 1.085068 4.592811 2.663939 0.000000 11 C 3.693335 2.706171 5.303389 4.633336 2.882327 12 H 2.135004 4.940023 4.304891 5.002408 4.641310 13 H 1.087670 6.016123 2.463463 4.306830 5.314659 14 H 4.052867 3.734232 5.923608 5.576210 3.949578 15 S 5.013713 2.521501 5.699144 4.208540 2.348701 16 O 4.562840 2.876452 5.784820 4.784210 2.900857 17 O 6.347254 2.809425 6.849838 5.009682 2.942127 18 H 4.615534 2.111759 6.008938 4.923533 2.681833 19 H 4.875234 1.792942 4.770913 2.453205 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591039 2.495360 0.000000 14 H 1.083777 2.462832 4.774961 0.000000 15 S 3.102680 4.963970 5.993105 3.796708 0.000000 16 O 2.077704 3.949928 5.468252 2.490281 1.453920 17 O 4.147238 6.299275 7.357697 4.849765 1.427865 18 H 1.083915 3.719316 5.570531 1.811187 2.985981 19 H 3.962511 5.590363 5.935102 5.024541 2.810313 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 2.207218 3.692072 0.000000 19 H 3.730180 3.057567 3.710747 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 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112857 0.6908986 0.5919664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137133458526 -2.154078128493 -0.852272241006 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 2.957925856731 -2.939145975925 0.235860412201 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 1.104516461913 -1.145588025322 1.221636049421 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 1.673327779269 1.541292626504 0.970754118293 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 4.026256015403 2.262417812594 -0.271200352405 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 5.689131882690 0.512550328191 -1.120503747761 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 -2.357087650488 -0.884601764757 3.381103580241 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 6.533544708716 -3.494886048327 -1.556769702251 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 2.525560317906 -4.940539809976 0.446734951370 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 -1.193915850893 -1.972641809221 2.089717653358 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 -0.080549740155 3.337333678286 1.607733554535 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 4.399701782965 4.279624874309 -0.469117039481 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 7.459878962967 1.043837400336 -2.018754829410 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 0.126624694707 5.301560376401 1.066102140054 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 -3.748855835466 -0.318687384020 -1.140780509166 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 -2.757815448017 2.242150428882 -1.047184263531 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 -6.150790337405 -1.230984825131 -0.316704957685 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 -1.638610036044 3.010828670481 2.896679844980 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 -1.682028310795 -3.958993423838 2.127270291071 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 337.3179287834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776501553E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-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 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= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29042 -0.16786 0.37549 -0.14897 2 1PX -0.00532 -0.08266 0.03731 -0.01592 0.09563 3 1PY 0.00230 0.06406 -0.03370 0.06208 0.10129 4 1PZ 0.00230 0.04143 -0.01939 0.00850 -0.04710 5 2 C 1S 0.02046 0.31356 -0.15225 0.15297 -0.36896 6 1PX -0.01011 0.00936 -0.02581 0.16207 0.04613 7 1PY 0.00879 0.11234 -0.04608 0.01497 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07970 -0.02223 9 3 C 1S 0.06755 0.38698 -0.10592 -0.27097 -0.31974 10 1PX -0.02937 0.04239 -0.05034 0.15112 0.04397 11 1PY 0.00788 0.04433 0.00590 -0.07189 0.19087 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00617 13 4 C 1S 0.04706 0.38666 -0.09371 -0.29612 0.27754 14 1PX -0.02076 0.01401 -0.05370 0.17129 0.05058 15 1PY -0.01161 -0.05884 0.02784 -0.02851 0.20611 16 1PZ 0.00198 -0.02345 0.01597 -0.07351 -0.03553 17 5 C 1S 0.01236 0.31334 -0.14631 0.12583 0.39190 18 1PX -0.00715 -0.03506 -0.00819 0.14044 -0.02512 19 1PY -0.00487 -0.10196 0.05333 -0.09075 0.00510 20 1PZ 0.00259 0.01689 0.00183 -0.06989 0.01301 21 6 C 1S 0.00693 0.28450 -0.16335 0.35602 0.19445 22 1PX -0.00476 -0.10054 0.04686 -0.03780 -0.05230 23 1PY -0.00079 -0.01980 0.01451 -0.06047 0.13278 24 1PZ 0.00206 0.05062 -0.02433 0.01932 0.02717 25 7 H 1S 0.05524 0.06383 -0.00558 -0.13609 -0.09486 26 8 H 1S 0.00148 0.08377 -0.05253 0.14489 -0.06087 27 9 H 1S 0.00778 0.09561 -0.04688 0.04016 -0.16973 28 10 C 1S 0.09256 0.17714 -0.02932 -0.29960 -0.30790 29 1PX -0.01509 0.09348 -0.01911 -0.07321 -0.10419 30 1PY 0.02791 0.04496 0.00932 -0.06392 0.01434 31 1PZ -0.02724 -0.03526 0.00457 0.01838 0.03989 32 11 C 1S 0.03904 0.20250 0.00426 -0.35187 0.29792 33 1PX -0.00704 0.05692 -0.03667 -0.04902 0.08987 34 1PY -0.02377 -0.08029 0.00041 0.08843 -0.01657 35 1PZ -0.00396 -0.02785 -0.00590 0.00470 -0.03658 36 12 H 1S 0.00349 0.09744 -0.04399 0.02718 0.18067 37 13 H 1S 0.00116 0.08087 -0.05036 0.13530 0.07823 38 14 H 1S 0.00919 0.06775 0.00093 -0.12341 0.14052 39 15 S 1S 0.62414 -0.03489 0.04118 0.03671 -0.00783 40 1PX -0.15323 0.15555 0.28715 -0.00749 -0.03912 41 1PY 0.12470 0.09531 0.32017 0.08978 0.01915 42 1PZ 0.11725 -0.01003 -0.05773 -0.04706 -0.01500 43 1D 0 -0.05505 0.00334 -0.01127 -0.01132 -0.00328 44 1D+1 -0.02965 0.01632 0.02715 -0.00321 -0.00485 45 1D-1 -0.01116 0.00664 0.01360 0.00006 0.00207 46 1D+2 0.00544 -0.02478 -0.07264 -0.01775 0.00298 47 1D-2 0.07479 -0.00618 0.00816 0.01074 0.00621 48 16 O 1S 0.40302 0.17210 0.59209 0.15142 0.03338 49 1PX -0.10519 0.01918 -0.04831 -0.06493 0.01664 50 1PY -0.21448 -0.04571 -0.17580 -0.05218 0.01445 51 1PZ 0.01638 0.01604 -0.00719 -0.04663 0.01549 52 17 O 1S 0.47648 -0.24400 -0.49705 -0.03436 0.04957 53 1PX 0.23621 -0.07413 -0.13660 -0.01028 0.00387 54 1PY 0.11710 -0.02571 -0.02516 0.01213 0.00987 55 1PZ -0.06828 0.03242 0.05102 -0.00948 -0.00914 56 18 H 1S 0.03051 0.07831 0.01720 -0.15472 0.09025 57 19 H 1S 0.03377 0.05444 -0.01882 -0.10072 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 1 1 C 1S 0.30812 0.26580 0.10557 0.14549 -0.19169 2 1PX -0.08563 0.18384 0.14765 0.00136 -0.05207 3 1PY -0.16064 0.08735 0.17028 -0.11662 0.12760 4 1PZ 0.04257 -0.09418 -0.07209 -0.00369 0.02520 5 2 C 1S 0.26838 -0.20908 -0.29715 -0.04877 0.12725 6 1PX 0.17802 0.11900 0.02563 0.16430 -0.19331 7 1PY -0.03354 -0.05232 0.20080 -0.04616 0.03845 8 1PZ -0.08745 -0.06517 -0.00814 -0.09065 0.09384 9 3 C 1S -0.15300 -0.16664 0.20033 -0.16262 0.13008 10 1PX 0.14893 -0.23831 0.02321 -0.05167 0.10680 11 1PY 0.04237 -0.03085 0.31803 0.09752 -0.10790 12 1PZ -0.06096 0.10571 0.00148 0.00066 -0.07646 13 4 C 1S 0.10524 -0.20152 0.22707 0.14002 -0.15575 14 1PX -0.14441 -0.18320 -0.10345 0.08948 -0.12488 15 1PY 0.13547 0.11259 -0.28261 0.08285 -0.05996 16 1PZ 0.06291 0.08341 0.06124 -0.03761 0.06832 17 5 C 1S -0.29640 -0.17199 -0.28257 0.08108 -0.10914 18 1PX -0.14324 0.15732 -0.06828 -0.15546 0.19419 19 1PY 0.05007 -0.02315 -0.18795 0.05887 -0.06540 20 1PZ 0.07049 -0.08484 0.03766 0.08285 -0.10089 21 6 C 1S -0.25345 0.30963 0.09796 -0.16786 0.18866 22 1PX 0.03503 0.12677 0.06209 -0.05792 0.07495 23 1PY -0.20857 -0.13703 -0.22855 -0.06913 0.10488 24 1PZ -0.01925 -0.06663 -0.03095 0.02956 -0.03904 25 7 H 1S -0.12882 0.21032 -0.07594 0.10793 -0.17714 26 8 H 1S 0.15550 0.17758 0.05643 0.11273 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02155 0.06550 28 10 C 1S -0.32729 0.32712 -0.16772 0.10094 -0.24091 29 1PX -0.03945 -0.09170 0.07842 -0.16440 0.11436 30 1PY 0.00043 0.01059 0.15466 0.00911 0.03069 31 1PZ 0.01143 0.05287 -0.03181 0.01546 -0.11703 32 11 C 1S 0.37821 0.26304 -0.15396 -0.11658 0.20955 33 1PX 0.01656 -0.09876 0.03086 0.14317 -0.11424 34 1PY 0.00054 0.04048 -0.18316 -0.06427 0.09307 35 1PZ -0.00078 0.05375 0.00332 -0.01977 0.09779 36 12 H 1S -0.12272 -0.06709 -0.24896 0.04951 -0.06184 37 13 H 1S -0.12193 0.19836 0.04971 -0.12435 0.15272 38 14 H 1S 0.17364 0.12869 -0.17566 -0.08353 0.13062 39 15 S 1S -0.03710 0.01422 0.00781 0.41377 0.31716 40 1PX -0.04400 0.04528 -0.00502 0.07480 0.00705 41 1PY 0.01868 -0.04692 0.01638 -0.03754 -0.00534 42 1PZ -0.01793 0.06681 -0.02191 0.00023 -0.04350 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00103 0.00660 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 0.00602 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05051 -0.04622 -0.03656 -0.41132 -0.30364 49 1PX 0.03121 0.04679 -0.00919 -0.08618 -0.05600 50 1PY 0.03598 0.02006 -0.03581 -0.24652 -0.16223 51 1PZ 0.03218 0.06665 -0.02037 -0.03954 0.01662 52 17 O 1S 0.06764 -0.04549 0.00996 -0.41200 -0.29658 53 1PX -0.00663 0.01564 -0.00526 0.19161 0.15656 54 1PY 0.00847 -0.01254 0.00731 0.05158 0.06855 55 1PZ -0.00958 0.02529 -0.01154 -0.04629 -0.07752 56 18 H 1S 0.16102 0.18875 -0.07482 -0.11677 0.17099 57 19 H 1S -0.14470 0.15785 -0.17707 0.06745 -0.15039 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 1 1 C 1S 0.03272 -0.03113 0.18268 0.00429 -0.02845 2 1PX 0.27511 -0.12701 0.10990 0.00956 0.16947 3 1PY -0.18988 -0.27657 -0.12773 0.00337 -0.10033 4 1PZ 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1PY 0.82765 42 1PZ 0.00000 0.81829 43 1D 0 0.00000 0.00000 0.07275 44 1D+1 0.00000 0.00000 0.00000 0.05373 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 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 0.09635 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 1.62252 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50552 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 1.62599 52 17 O 1S 0.00000 1.87489 53 1PX 0.00000 0.00000 1.49502 54 1PY 0.00000 0.00000 0.00000 1.62547 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63784 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 0.85239 57 19 H 1S 0.00000 0.82329 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00230 4 1PZ 0.94544 5 2 C 1S 1.11340 6 1PX 1.01337 7 1PY 1.07767 8 1PZ 1.05536 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87186 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08217 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05513 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06148 25 7 H 1S 0.82140 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12852 29 1PX 1.08291 30 1PY 1.17449 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96654 34 1PY 1.06758 35 1PZ 0.91759 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88045 40 1PX 0.80206 41 1PY 0.82765 42 1PZ 0.81829 43 1D 0 0.07275 44 1D+1 0.05373 45 1D-1 0.04772 46 1D+2 0.09635 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62252 50 1PY 1.50552 51 1PZ 1.62599 52 17 O 1S 1.87489 53 1PX 1.49502 54 1PY 1.62547 55 1PZ 1.63784 56 18 H 1S 0.85239 57 19 H 1S 0.82329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142506 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 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 0.821403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089207 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801830 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638850 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852393 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 0.823294 Mulliken charges: 1 1 C -0.055096 2 C -0.259797 3 C 0.204512 4 C -0.142506 5 C -0.069790 6 C -0.221128 7 H 0.178597 8 H 0.141276 9 H 0.160590 10 C -0.543448 11 C -0.089207 12 H 0.143327 13 H 0.154489 14 H 0.147766 15 S 1.198170 16 O -0.638850 17 O -0.633217 18 H 0.147607 19 H 0.176706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099208 3 C 0.204512 4 C -0.142506 5 C 0.073537 6 C -0.066639 10 C -0.188145 11 C 0.206166 15 S 1.198170 16 O -0.638850 17 O -0.633217 APT charges: 1 1 C -0.055096 2 C -0.259797 3 C 0.204512 4 C -0.142506 5 C -0.069790 6 C -0.221128 7 H 0.178597 8 H 0.141276 9 H 0.160590 10 C -0.543448 11 C -0.089207 12 H 0.143327 13 H 0.154489 14 H 0.147766 15 S 1.198170 16 O -0.638850 17 O -0.633217 18 H 0.147607 19 H 0.176706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099208 3 C 0.204512 4 C -0.142506 5 C 0.073537 6 C -0.066639 10 C -0.188145 11 C 0.206166 15 S 1.198170 16 O -0.638850 17 O -0.633217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8218 Y= 0.5581 Z= -0.3794 Tot= 2.9014 N-N= 3.373179287834D+02 E-N=-6.031523162849D+02 KE=-3.430479412003D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903655 2 O -1.101684 -1.079867 3 O -1.080558 -0.893047 4 O -1.018464 -1.014050 5 O -0.992447 -1.003336 6 O -0.905697 -0.908857 7 O -0.848918 -0.859792 8 O -0.775903 -0.777238 9 O -0.747672 -0.660510 10 O -0.716773 -0.679312 11 O -0.636869 -0.621374 12 O -0.613544 -0.579006 13 O -0.593769 -0.609629 14 O -0.561403 -0.453716 15 O -0.544892 -0.420946 16 O -0.540172 -0.425586 17 O -0.531528 -0.525533 18 O -0.518627 -0.427095 19 O -0.513127 -0.530818 20 O -0.496817 -0.469490 21 O -0.481661 -0.445764 22 O -0.457814 -0.442652 23 O -0.443658 -0.332496 24 O -0.436222 -0.436633 25 O -0.427608 -0.277532 26 O -0.401426 -0.384019 27 O -0.380400 -0.366197 28 O -0.343871 -0.288743 29 O -0.312842 -0.335506 30 V -0.038838 -0.289039 31 V -0.013101 -0.178045 32 V 0.022824 -0.163731 33 V 0.030635 -0.238840 34 V 0.040734 -0.195599 35 V 0.088659 -0.205976 36 V 0.100928 -0.068769 37 V 0.138631 -0.214491 38 V 0.140102 -0.210257 39 V 0.156051 -0.225800 40 V 0.165478 -0.197081 41 V 0.179577 -0.216192 42 V 0.185498 -0.207830 43 V 0.189856 -0.214365 44 V 0.203140 -0.217398 45 V 0.205686 -0.238999 46 V 0.209836 -0.244542 47 V 0.210874 -0.255925 48 V 0.212351 -0.238424 49 V 0.219686 -0.221976 50 V 0.221219 -0.212588 51 V 0.222677 -0.224495 52 V 0.234442 -0.256049 53 V 0.279243 -0.063816 54 V 0.288643 -0.119640 55 V 0.294539 -0.095713 56 V 0.299883 -0.102753 57 V 0.331089 -0.035816 Total kinetic energy from orbitals=-3.430479412003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 14.937 106.600 -18.811 -1.836 37.925 Calling FoFJK, ICntrl= 100147 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 0.000005576 0.000005673 -0.000002733 2 6 -0.000008241 0.000003072 0.000008404 3 6 0.000042179 0.000013548 -0.000014078 4 6 0.000010535 -0.000014178 -0.000003260 5 6 -0.000005543 0.000001566 0.000003782 6 6 0.000001980 -0.000006522 -0.000000809 7 1 0.000001573 0.000002306 0.000013348 8 1 -0.000000173 0.000000010 -0.000000297 9 1 0.000000138 -0.000000176 -0.000000256 10 6 -0.000028698 -0.000014207 0.000000908 11 6 -0.000013971 0.000004419 -0.000001971 12 1 0.000000075 0.000000242 -0.000000130 13 1 -0.000000017 0.000000014 -0.000000096 14 1 0.000000612 0.000001427 0.000000342 15 16 -0.000011799 0.000000189 -0.000024592 16 8 0.000010578 0.000016615 0.000002379 17 8 -0.000009977 -0.000003353 0.000005107 18 1 0.000000416 0.000001023 0.000002624 19 1 0.000004758 -0.000011666 0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042179 RMS 0.000010087 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 0.000066602 RMS 0.000015676 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04650 0.00551 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06193 0.07604 0.07986 0.08865 Eigenvalues --- 0.09864 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13817 0.14800 0.14982 0.16397 Eigenvalues --- 0.19374 0.22341 0.25546 0.26235 0.26446 Eigenvalues --- 0.26659 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30893 0.40264 0.41084 0.43448 0.45178 Eigenvalues --- 0.49214 0.62220 0.64064 0.67302 0.70979 Eigenvalues --- 0.92385 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69519 -0.31187 0.28441 -0.25501 0.24070 R20 R18 A27 R7 R9 1 -0.16529 0.16015 -0.14708 0.12448 0.11179 RFO step: Lambda0=2.573682347D-09 Lambda=-3.51262463D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017621 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 -0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59237 0.00004 0.00000 0.00003 0.00003 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00003 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 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 2.05048 0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04579 0.00001 0.00000 0.00001 0.00001 2.04580 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92629 0.00001 0.00000 -0.00027 -0.00027 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00002 0.00002 2.74753 R19 2.69827 0.00001 0.00000 0.00000 0.00000 2.69828 R20 4.17104 0.00000 0.00000 0.00008 0.00008 4.17112 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 -0.00002 0.00000 0.00000 0.00000 2.10303 A9 2.12251 0.00002 0.00000 0.00001 0.00001 2.12252 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00004 0.00000 0.00001 0.00001 2.11016 A12 2.10299 -0.00003 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A20 2.12640 0.00000 0.00000 -0.00001 -0.00001 2.12638 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13123 -0.00001 0.00000 -0.00001 -0.00001 2.13122 A23 1.67300 0.00007 0.00000 0.00005 0.00005 1.67305 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72913 -0.00005 0.00000 -0.00010 -0.00010 1.72903 A26 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12819 0.00004 0.00000 0.00004 0.00004 2.12823 A29 1.87629 0.00003 0.00000 -0.00005 -0.00005 1.87624 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14133 0.00001 0.00000 -0.00001 -0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13481 D7 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01009 0.00000 0.00000 -0.00005 -0.00005 0.01004 D10 3.02980 0.00001 0.00000 0.00003 0.00003 3.02983 D11 3.13214 0.00000 0.00000 -0.00003 -0.00003 3.13211 D12 -0.13134 0.00001 0.00000 0.00005 0.00005 -0.13130 D13 0.01401 -0.00001 0.00000 0.00006 0.00006 0.01407 D14 3.02240 0.00000 0.00000 0.00009 0.00009 3.02249 D15 -3.00425 -0.00002 0.00000 -0.00002 -0.00002 -3.00427 D16 0.00414 -0.00001 0.00000 0.00001 0.00001 0.00415 D17 2.77226 -0.00001 0.00000 -0.00001 -0.00001 2.77225 D18 0.03351 0.00001 0.00000 0.00008 0.00008 0.03359 D19 -0.49630 0.00000 0.00000 0.00007 0.00007 -0.49622 D20 3.04814 0.00002 0.00000 0.00016 0.00016 3.04830 D21 -0.02949 0.00001 0.00000 -0.00004 -0.00004 -0.02953 D22 3.12326 0.00001 0.00000 -0.00004 -0.00004 3.12322 D23 -3.03845 0.00000 0.00000 -0.00007 -0.00007 -3.03852 D24 0.11430 -0.00001 0.00000 -0.00007 -0.00007 0.11423 D25 -2.90372 -0.00002 0.00000 -0.00009 -0.00009 -2.90380 D26 -1.07871 -0.00004 0.00000 -0.00018 -0.00018 -1.07889 D27 0.39423 0.00000 0.00000 0.00005 0.00005 0.39428 D28 0.10156 -0.00002 0.00000 -0.00005 -0.00005 0.10151 D29 1.92658 -0.00003 0.00000 -0.00015 -0.00015 1.92643 D30 -2.88367 0.00000 0.00000 0.00008 0.00008 -2.88359 D31 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 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 0.98825 0.00001 0.00000 0.00020 0.00020 0.98845 D36 -3.13279 0.00001 0.00000 0.00018 0.00018 -3.13261 D37 1.82077 0.00000 0.00000 -0.00036 -0.00036 1.82042 D38 1.33216 0.00000 0.00000 -0.00031 -0.00031 1.33185 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.627628D-08 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) 1.3718 -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) 2.0777 -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) 2.2072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4948 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.611 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4927 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9986 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9942 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8335 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1103 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8559 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 124.0104 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0717 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3437 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7423 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9364 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.5036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1538 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.985 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8961 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2768 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6119 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7712 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5781 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5945 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4582 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5254 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8029 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1708 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1306 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2372 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8388 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9199 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4357 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6454 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6899 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9493 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0903 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5489 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3708 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8054 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5878 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8192 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3846 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2222 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9455 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3878 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6227 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4954 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.3227 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458263 1.461117 0.000000 4 C 2.848583 2.496942 1.459399 0.000000 5 C 2.429444 2.822787 2.503384 1.458720 0.000000 6 C 1.448009 2.437286 2.862146 2.457021 1.354167 7 H 4.604036 3.444252 2.163430 2.797091 4.233091 8 H 1.090162 2.136947 3.458451 3.937775 3.391928 9 H 2.134632 1.089255 2.183233 3.470654 3.911980 10 C 3.695552 2.459889 1.371822 2.471937 3.770173 11 C 4.214572 3.760830 2.462241 1.370517 2.456642 12 H 3.432853 3.913278 3.476087 2.182162 1.090639 13 H 2.180730 3.397261 3.948823 3.456657 2.138338 14 H 4.860714 4.631882 3.451687 2.152197 2.710291 15 S 4.803947 3.879373 2.889715 3.232670 4.359554 16 O 4.782984 4.138482 2.971976 2.603117 3.613400 17 O 5.999949 4.912858 3.924956 4.445085 5.693962 18 H 4.925659 4.220509 2.780388 2.171411 3.457366 19 H 4.052142 2.705886 2.149545 3.463953 4.644811 6 7 8 9 10 6 C 0.000000 7 H 4.934649 0.000000 8 H 2.179472 5.556097 0.000000 9 H 3.437641 3.700512 2.491514 0.000000 10 C 4.228720 1.085068 4.592811 2.663939 0.000000 11 C 3.693335 2.706171 5.303389 4.633336 2.882327 12 H 2.135004 4.940023 4.304891 5.002408 4.641310 13 H 1.087670 6.016123 2.463463 4.306830 5.314659 14 H 4.052867 3.734232 5.923608 5.576210 3.949578 15 S 5.013713 2.521501 5.699144 4.208540 2.348701 16 O 4.562840 2.876452 5.784820 4.784210 2.900857 17 O 6.347254 2.809425 6.849838 5.009682 2.942127 18 H 4.615534 2.111759 6.008938 4.923533 2.681833 19 H 4.875234 1.792942 4.770913 2.453205 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591039 2.495360 0.000000 14 H 1.083777 2.462832 4.774961 0.000000 15 S 3.102680 4.963970 5.993105 3.796708 0.000000 16 O 2.077704 3.949928 5.468252 2.490281 1.453920 17 O 4.147238 6.299275 7.357697 4.849765 1.427865 18 H 1.083915 3.719316 5.570531 1.811187 2.985981 19 H 3.962511 5.590363 5.935102 5.024541 2.810313 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 2.207218 3.692072 0.000000 19 H 3.730180 3.057567 3.710747 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 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112857 0.6908986 0.5919664 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RPM6|ZDO|C8H8O2S1|JS5515|08-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,2.718454,-1.139889,-0 .451003|C,1.565267,-1.555329,0.124812|C,0.584485,-0.606219,0.646462|C, 0.885487,0.815617,0.513701|C,2.130603,1.19722,-0.143513|C,3.010559,0.2 7123,-0.592945|H,-1.247317,-0.468111,1.789203|H,3.457403,-1.849414,-0. 823807|H,1.336469,-2.614421,0.236402|C,-0.631793,-1.043877,1.105831|C, -0.042625,1.766041,0.850776|H,2.328222,2.26468,-0.248246|H,3.947598,0. 552375,-1.068279|H,0.067007,2.805465,0.564157|S,-1.983809,-0.168642,-0 .603675|O,-1.459373,1.186495,-0.554146|O,-3.254858,-0.651409,-0.167593 |H,-0.867115,1.593262,1.532857|H,-0.890091,-2.095009,1.125703||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.657e-009|RMSF=1.009e- 005|Dipole=1.1101884,0.2195659,-0.1492683|Polar=0.,0.,0.,0.,0.,0.|PG=C 01 [X(C8H8O2S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:55:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOJMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.718454,-1.139889,-0.451003 C,0,1.565267,-1.555329,0.124812 C,0,0.584485,-0.606219,0.646462 C,0,0.885487,0.815617,0.513701 C,0,2.130603,1.19722,-0.143513 C,0,3.010559,0.27123,-0.592945 H,0,-1.247317,-0.468111,1.789203 H,0,3.457403,-1.849414,-0.823807 H,0,1.336469,-2.614421,0.236402 C,0,-0.631793,-1.043877,1.105831 C,0,-0.042625,1.766041,0.850776 H,0,2.328222,2.26468,-0.248246 H,0,3.947598,0.552375,-1.068279 H,0,0.067007,2.805465,0.564157 S,0,-1.983809,-0.168642,-0.603675 O,0,-1.459373,1.186495,-0.554146 O,0,-3.254858,-0.651409,-0.167593 H,0,-0.867115,1.593262,1.532857 H,0,-0.890091,-2.095009,1.125703 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) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 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) 2.0777 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) 2.2072 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.379 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0018 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4948 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.611 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4927 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9986 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3095 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9388 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9942 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8335 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.611 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1103 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8559 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0104 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0717 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3437 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7423 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.9364 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.5036 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1538 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.985 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8961 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2768 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6119 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7712 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3401 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5781 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5945 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4582 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5254 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8029 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1708 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1306 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2372 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9199 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4357 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6454 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6899 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9493 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0903 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5489 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3708 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8054 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5878 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8192 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3846 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2222 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1703 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9455 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4964 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3878 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6227 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4954 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 104.3227 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.327 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458263 1.461117 0.000000 4 C 2.848583 2.496942 1.459399 0.000000 5 C 2.429444 2.822787 2.503384 1.458720 0.000000 6 C 1.448009 2.437286 2.862146 2.457021 1.354167 7 H 4.604036 3.444252 2.163430 2.797091 4.233091 8 H 1.090162 2.136947 3.458451 3.937775 3.391928 9 H 2.134632 1.089255 2.183233 3.470654 3.911980 10 C 3.695552 2.459889 1.371822 2.471937 3.770173 11 C 4.214572 3.760830 2.462241 1.370517 2.456642 12 H 3.432853 3.913278 3.476087 2.182162 1.090639 13 H 2.180730 3.397261 3.948823 3.456657 2.138338 14 H 4.860714 4.631882 3.451687 2.152197 2.710291 15 S 4.803947 3.879373 2.889715 3.232670 4.359554 16 O 4.782984 4.138482 2.971976 2.603117 3.613400 17 O 5.999949 4.912858 3.924956 4.445085 5.693962 18 H 4.925659 4.220509 2.780388 2.171411 3.457366 19 H 4.052142 2.705886 2.149545 3.463953 4.644811 6 7 8 9 10 6 C 0.000000 7 H 4.934649 0.000000 8 H 2.179472 5.556097 0.000000 9 H 3.437641 3.700512 2.491514 0.000000 10 C 4.228720 1.085068 4.592811 2.663939 0.000000 11 C 3.693335 2.706171 5.303389 4.633336 2.882327 12 H 2.135004 4.940023 4.304891 5.002408 4.641310 13 H 1.087670 6.016123 2.463463 4.306830 5.314659 14 H 4.052867 3.734232 5.923608 5.576210 3.949578 15 S 5.013713 2.521501 5.699144 4.208540 2.348701 16 O 4.562840 2.876452 5.784820 4.784210 2.900857 17 O 6.347254 2.809425 6.849838 5.009682 2.942127 18 H 4.615534 2.111759 6.008938 4.923533 2.681833 19 H 4.875234 1.792942 4.770913 2.453205 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591039 2.495360 0.000000 14 H 1.083777 2.462832 4.774961 0.000000 15 S 3.102680 4.963970 5.993105 3.796708 0.000000 16 O 2.077704 3.949928 5.468252 2.490281 1.453920 17 O 4.147238 6.299275 7.357697 4.849765 1.427865 18 H 1.083915 3.719316 5.570531 1.811187 2.985981 19 H 3.962511 5.590363 5.935102 5.024541 2.810313 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 2.207218 3.692072 0.000000 19 H 3.730180 3.057567 3.710747 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 2.718454 -1.139889 -0.451003 2 6 0 1.565267 -1.555329 0.124812 3 6 0 0.584485 -0.606219 0.646462 4 6 0 0.885487 0.815617 0.513701 5 6 0 2.130603 1.197220 -0.143513 6 6 0 3.010559 0.271230 -0.592945 7 1 0 -1.247317 -0.468111 1.789203 8 1 0 3.457403 -1.849414 -0.823807 9 1 0 1.336469 -2.614421 0.236402 10 6 0 -0.631793 -1.043877 1.105831 11 6 0 -0.042625 1.766041 0.850776 12 1 0 2.328222 2.264680 -0.248246 13 1 0 3.947598 0.552375 -1.068279 14 1 0 0.067007 2.805465 0.564157 15 16 0 -1.983809 -0.168642 -0.603675 16 8 0 -1.459373 1.186495 -0.554146 17 8 0 -3.254858 -0.651409 -0.167593 18 1 0 -0.867115 1.593262 1.532857 19 1 0 -0.890091 -2.095009 1.125703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112857 0.6908986 0.5919664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137133458526 -2.154078128493 -0.852272241006 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 2.957925856731 -2.939145975925 0.235860412201 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 1.104516461913 -1.145588025322 1.221636049421 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 1.673327779269 1.541292626504 0.970754118293 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 4.026256015403 2.262417812594 -0.271200352405 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 5.689131882690 0.512550328191 -1.120503747761 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 -2.357087650488 -0.884601764757 3.381103580241 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 6.533544708716 -3.494886048327 -1.556769702251 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 2.525560317906 -4.940539809976 0.446734951370 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 -1.193915850893 -1.972641809221 2.089717653358 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 -0.080549740155 3.337333678286 1.607733554535 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 4.399701782965 4.279624874309 -0.469117039481 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 7.459878962967 1.043837400336 -2.018754829410 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 0.126624694707 5.301560376401 1.066102140054 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 -3.748855835466 -0.318687384020 -1.140780509166 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 -2.757815448017 2.242150428882 -1.047184263531 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 -6.150790337405 -1.230984825131 -0.316704957685 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 -1.638610036044 3.010828670481 2.896679844980 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 -1.682028310795 -3.958993423838 2.127270291071 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 337.3179287834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\EX3EXOJMOL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776501428E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=4.70D+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=4.97D-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=1.02D-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=3.48D-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 -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29042 -0.16786 0.37549 -0.14897 2 1PX -0.00532 -0.08266 0.03731 -0.01592 0.09563 3 1PY 0.00230 0.06406 -0.03370 0.06208 0.10129 4 1PZ 0.00230 0.04143 -0.01939 0.00850 -0.04710 5 2 C 1S 0.02046 0.31356 -0.15225 0.15297 -0.36896 6 1PX -0.01011 0.00936 -0.02581 0.16207 0.04613 7 1PY 0.00879 0.11234 -0.04608 0.01497 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07970 -0.02223 9 3 C 1S 0.06755 0.38698 -0.10592 -0.27097 -0.31974 10 1PX -0.02937 0.04239 -0.05034 0.15112 0.04397 11 1PY 0.00788 0.04433 0.00590 -0.07189 0.19087 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00617 13 4 C 1S 0.04706 0.38666 -0.09371 -0.29612 0.27754 14 1PX -0.02076 0.01401 -0.05370 0.17129 0.05058 15 1PY -0.01161 -0.05884 0.02784 -0.02851 0.20611 16 1PZ 0.00198 -0.02345 0.01597 -0.07351 -0.03553 17 5 C 1S 0.01236 0.31334 -0.14631 0.12583 0.39190 18 1PX -0.00715 -0.03506 -0.00819 0.14044 -0.02512 19 1PY -0.00487 -0.10196 0.05333 -0.09075 0.00510 20 1PZ 0.00259 0.01689 0.00183 -0.06989 0.01301 21 6 C 1S 0.00693 0.28450 -0.16335 0.35602 0.19445 22 1PX -0.00476 -0.10054 0.04686 -0.03780 -0.05230 23 1PY -0.00079 -0.01980 0.01451 -0.06047 0.13278 24 1PZ 0.00206 0.05062 -0.02433 0.01932 0.02717 25 7 H 1S 0.05524 0.06383 -0.00558 -0.13609 -0.09486 26 8 H 1S 0.00148 0.08377 -0.05253 0.14489 -0.06087 27 9 H 1S 0.00778 0.09561 -0.04688 0.04016 -0.16973 28 10 C 1S 0.09256 0.17714 -0.02932 -0.29960 -0.30790 29 1PX -0.01509 0.09348 -0.01911 -0.07321 -0.10419 30 1PY 0.02791 0.04496 0.00932 -0.06392 0.01434 31 1PZ -0.02724 -0.03526 0.00457 0.01838 0.03989 32 11 C 1S 0.03904 0.20250 0.00426 -0.35187 0.29792 33 1PX -0.00704 0.05692 -0.03667 -0.04902 0.08987 34 1PY -0.02377 -0.08029 0.00041 0.08843 -0.01657 35 1PZ -0.00396 -0.02785 -0.00590 0.00470 -0.03658 36 12 H 1S 0.00349 0.09744 -0.04399 0.02718 0.18067 37 13 H 1S 0.00116 0.08087 -0.05036 0.13530 0.07823 38 14 H 1S 0.00919 0.06775 0.00093 -0.12341 0.14052 39 15 S 1S 0.62414 -0.03489 0.04118 0.03671 -0.00783 40 1PX -0.15323 0.15555 0.28715 -0.00749 -0.03912 41 1PY 0.12470 0.09531 0.32017 0.08978 0.01915 42 1PZ 0.11725 -0.01003 -0.05773 -0.04706 -0.01500 43 1D 0 -0.05505 0.00334 -0.01127 -0.01132 -0.00328 44 1D+1 -0.02965 0.01632 0.02715 -0.00321 -0.00485 45 1D-1 -0.01116 0.00664 0.01360 0.00006 0.00207 46 1D+2 0.00544 -0.02478 -0.07264 -0.01775 0.00298 47 1D-2 0.07479 -0.00618 0.00816 0.01074 0.00621 48 16 O 1S 0.40302 0.17210 0.59209 0.15142 0.03338 49 1PX -0.10519 0.01918 -0.04831 -0.06493 0.01664 50 1PY -0.21448 -0.04571 -0.17580 -0.05218 0.01445 51 1PZ 0.01638 0.01604 -0.00719 -0.04663 0.01549 52 17 O 1S 0.47648 -0.24400 -0.49705 -0.03436 0.04957 53 1PX 0.23621 -0.07413 -0.13660 -0.01028 0.00387 54 1PY 0.11710 -0.02571 -0.02516 0.01213 0.00987 55 1PZ -0.06828 0.03242 0.05102 -0.00948 -0.00914 56 18 H 1S 0.03051 0.07831 0.01720 -0.15472 0.09025 57 19 H 1S 0.03377 0.05444 -0.01882 -0.10072 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84892 -0.77590 -0.74767 -0.71677 1 1 C 1S 0.30812 0.26580 0.10557 0.14549 -0.19169 2 1PX -0.08563 0.18384 0.14765 0.00136 -0.05207 3 1PY -0.16064 0.08735 0.17028 -0.11662 0.12760 4 1PZ 0.04257 -0.09418 -0.07209 -0.00369 0.02520 5 2 C 1S 0.26838 -0.20908 -0.29715 -0.04877 0.12725 6 1PX 0.17802 0.11900 0.02563 0.16430 -0.19331 7 1PY -0.03354 -0.05232 0.20080 -0.04616 0.03845 8 1PZ -0.08745 -0.06517 -0.00814 -0.09065 0.09384 9 3 C 1S -0.15300 -0.16664 0.20033 -0.16262 0.13008 10 1PX 0.14893 -0.23831 0.02321 -0.05167 0.10680 11 1PY 0.04237 -0.03085 0.31803 0.09752 -0.10790 12 1PZ -0.06096 0.10571 0.00148 0.00066 -0.07646 13 4 C 1S 0.10524 -0.20152 0.22707 0.14002 -0.15575 14 1PX -0.14441 -0.18320 -0.10345 0.08948 -0.12488 15 1PY 0.13547 0.11259 -0.28261 0.08285 -0.05996 16 1PZ 0.06291 0.08341 0.06124 -0.03761 0.06832 17 5 C 1S -0.29640 -0.17199 -0.28257 0.08108 -0.10914 18 1PX -0.14324 0.15732 -0.06828 -0.15546 0.19419 19 1PY 0.05007 -0.02315 -0.18795 0.05887 -0.06540 20 1PZ 0.07049 -0.08484 0.03766 0.08285 -0.10089 21 6 C 1S -0.25345 0.30963 0.09796 -0.16786 0.18866 22 1PX 0.03503 0.12677 0.06209 -0.05792 0.07495 23 1PY -0.20857 -0.13703 -0.22855 -0.06913 0.10488 24 1PZ -0.01925 -0.06663 -0.03095 0.02956 -0.03904 25 7 H 1S -0.12882 0.21032 -0.07594 0.10793 -0.17714 26 8 H 1S 0.15550 0.17758 0.05643 0.11273 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02155 0.06550 28 10 C 1S -0.32729 0.32712 -0.16772 0.10094 -0.24091 29 1PX -0.03945 -0.09170 0.07842 -0.16440 0.11436 30 1PY 0.00043 0.01059 0.15466 0.00911 0.03069 31 1PZ 0.01143 0.05287 -0.03181 0.01546 -0.11703 32 11 C 1S 0.37821 0.26304 -0.15396 -0.11658 0.20955 33 1PX 0.01656 -0.09876 0.03086 0.14317 -0.11424 34 1PY 0.00054 0.04048 -0.18316 -0.06427 0.09307 35 1PZ -0.00078 0.05375 0.00332 -0.01977 0.09779 36 12 H 1S -0.12272 -0.06709 -0.24896 0.04951 -0.06184 37 13 H 1S -0.12193 0.19836 0.04971 -0.12435 0.15272 38 14 H 1S 0.17364 0.12869 -0.17566 -0.08353 0.13062 39 15 S 1S -0.03710 0.01422 0.00781 0.41377 0.31716 40 1PX -0.04400 0.04528 -0.00502 0.07480 0.00705 41 1PY 0.01868 -0.04692 0.01638 -0.03754 -0.00534 42 1PZ -0.01793 0.06681 -0.02191 0.00023 -0.04350 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00103 0.00660 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 0.00602 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05051 -0.04622 -0.03656 -0.41132 -0.30364 49 1PX 0.03121 0.04679 -0.00919 -0.08618 -0.05600 50 1PY 0.03598 0.02006 -0.03581 -0.24652 -0.16223 51 1PZ 0.03218 0.06665 -0.02037 -0.03954 0.01662 52 17 O 1S 0.06764 -0.04549 0.00996 -0.41200 -0.29658 53 1PX -0.00663 0.01564 -0.00526 0.19161 0.15656 54 1PY 0.00847 -0.01254 0.00731 0.05158 0.06855 55 1PZ -0.00958 0.02529 -0.01154 -0.04629 -0.07752 56 18 H 1S 0.16102 0.18875 -0.07482 -0.11677 0.17099 57 19 H 1S -0.14470 0.15785 -0.17707 0.06745 -0.15039 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 1 1 C 1S 0.03272 -0.03113 0.18268 0.00429 -0.02845 2 1PX 0.27511 -0.12701 0.10990 0.00956 0.16947 3 1PY -0.18988 -0.27657 -0.12773 0.00337 -0.10033 4 1PZ -0.14155 0.06508 -0.05642 -0.09736 -0.02911 5 2 C 1S 0.00749 0.07971 -0.17719 -0.00427 0.00150 6 1PX -0.12530 0.20472 0.06603 -0.09699 -0.06606 7 1PY -0.25006 -0.18306 0.20865 0.02381 -0.07542 8 1PZ 0.05742 -0.09874 -0.03375 -0.08264 0.11062 9 3 C 1S 0.10299 -0.02734 0.21071 0.00371 0.03522 10 1PX -0.15029 -0.07582 -0.14926 -0.06070 0.17289 11 1PY -0.07301 0.27017 -0.03598 -0.01855 0.08682 12 1PZ 0.06410 0.05654 0.06076 -0.23577 0.05433 13 4 C 1S 0.09590 -0.01551 -0.21245 -0.01721 0.06751 14 1PX -0.11844 -0.18834 0.11580 -0.07690 0.14069 15 1PY 0.14143 -0.20245 -0.13188 -0.00404 -0.14875 16 1PZ 0.05573 0.10839 -0.04899 -0.23940 0.02300 17 5 C 1S 0.00208 0.07564 0.17456 0.00561 0.01409 18 1PX -0.00475 0.25134 0.03367 -0.08445 -0.05770 19 1PY 0.27971 0.06205 0.22369 0.04689 0.00859 20 1PZ 0.00069 -0.12403 -0.01629 -0.08633 0.08631 21 6 C 1S 0.04180 -0.02305 -0.19246 -0.01162 -0.01733 22 1PX 0.32491 -0.00217 -0.13986 0.00297 0.14076 23 1PY 0.04223 0.31660 -0.03660 -0.02906 0.02755 24 1PZ -0.16628 0.00448 0.07116 -0.09385 -0.02231 25 7 H 1S -0.18725 0.13682 -0.10472 -0.11348 0.08610 26 8 H 1S 0.25364 0.03097 0.21556 0.02959 0.12447 27 9 H 1S 0.17873 0.11332 -0.24419 -0.01027 0.07237 28 10 C 1S -0.07086 -0.06154 -0.02576 -0.06334 -0.01162 29 1PX 0.25883 -0.06932 0.28168 -0.06735 -0.09056 30 1PY 0.00758 0.30599 0.17532 -0.00306 -0.04048 31 1PZ -0.12398 0.06829 -0.11832 -0.26271 0.15587 32 11 C 1S -0.05905 -0.05714 0.02332 -0.05250 -0.03555 33 1PX 0.23426 -0.18037 -0.20854 -0.08219 -0.13033 34 1PY -0.11902 -0.26771 0.27725 -0.01647 0.03451 35 1PZ -0.09848 0.13161 0.07996 -0.24760 0.06120 36 12 H 1S 0.17840 0.10808 0.25041 0.03108 0.00025 37 13 H 1S 0.25653 0.03841 -0.20749 0.01928 0.09059 38 14 H 1S -0.06890 -0.22916 0.17242 0.00514 -0.01019 39 15 S 1S 0.00363 -0.03346 0.02014 0.07736 -0.01238 40 1PX -0.01564 0.05012 -0.02914 0.20627 -0.31378 41 1PY 0.03576 0.00329 0.01833 -0.30796 -0.12371 42 1PZ -0.10655 0.12515 -0.02465 0.27365 0.02542 43 1D 0 -0.01297 0.00984 -0.00222 0.01954 0.00905 44 1D+1 -0.00109 0.00386 0.00299 -0.01029 -0.02040 45 1D-1 -0.00620 0.01344 0.00594 0.00226 -0.00233 46 1D+2 -0.00130 0.00341 0.00630 0.03311 0.04810 47 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02843 48 16 O 1S -0.01706 -0.02841 -0.01989 0.12505 0.22109 49 1PX -0.02630 0.04993 -0.03853 0.42057 -0.07976 50 1PY -0.04991 -0.03379 0.02344 0.08969 0.46992 51 1PZ -0.11508 0.14718 0.01697 0.27902 0.06505 52 17 O 1S 0.03598 0.03202 -0.02083 -0.06345 -0.31533 53 1PX -0.04657 -0.01052 0.00248 0.27832 0.38446 54 1PY 0.00606 -0.00702 0.03694 -0.20129 0.17815 55 1PZ -0.05937 0.09070 -0.04093 0.17385 -0.18932 56 18 H 1S -0.18784 0.15700 0.12323 -0.08719 0.08522 57 19 H 1S -0.07757 -0.20237 -0.17716 -0.01968 0.04171 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51313 -0.49682 1 1 C 1S -0.02327 0.02697 0.03761 -0.05882 0.00800 2 1PX 0.20262 -0.22870 -0.12239 -0.10159 0.11276 3 1PY 0.01532 0.07478 0.17689 -0.02854 0.30334 4 1PZ -0.07556 0.13373 0.05218 0.03694 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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 0.85667 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 1.88045 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80206 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 0.82765 42 1PZ 0.00000 0.81829 43 1D 0 0.00000 0.00000 0.07275 44 1D+1 0.00000 0.00000 0.00000 0.05373 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 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 0.09635 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 1.62252 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50552 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 1.62599 52 17 O 1S 0.00000 1.87489 53 1PX 0.00000 0.00000 1.49502 54 1PY 0.00000 0.00000 0.00000 1.62547 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63784 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 0.85239 57 19 H 1S 0.00000 0.82329 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00230 4 1PZ 0.94544 5 2 C 1S 1.11340 6 1PX 1.01337 7 1PY 1.07767 8 1PZ 1.05536 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87186 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08217 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05513 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06148 25 7 H 1S 0.82140 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12852 29 1PX 1.08291 30 1PY 1.17449 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96654 34 1PY 1.06758 35 1PZ 0.91759 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88045 40 1PX 0.80206 41 1PY 0.82765 42 1PZ 0.81829 43 1D 0 0.07275 44 1D+1 0.05373 45 1D-1 0.04772 46 1D+2 0.09635 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62252 50 1PY 1.50552 51 1PZ 1.62599 52 17 O 1S 1.87489 53 1PX 1.49502 54 1PY 1.62547 55 1PZ 1.63784 56 18 H 1S 0.85239 57 19 H 1S 0.82329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142506 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 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 0.821403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089207 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801830 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638850 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852393 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 0.823294 Mulliken charges: 1 1 C -0.055096 2 C -0.259797 3 C 0.204512 4 C -0.142506 5 C -0.069790 6 C -0.221128 7 H 0.178597 8 H 0.141276 9 H 0.160590 10 C -0.543448 11 C -0.089207 12 H 0.143327 13 H 0.154489 14 H 0.147766 15 S 1.198170 16 O -0.638850 17 O -0.633217 18 H 0.147607 19 H 0.176706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086180 2 C -0.099207 3 C 0.204512 4 C -0.142506 5 C 0.073537 6 C -0.066639 10 C -0.188145 11 C 0.206166 15 S 1.198170 16 O -0.638850 17 O -0.633217 APT charges: 1 1 C 0.118592 2 C -0.407812 3 C 0.488901 4 C -0.429996 5 C 0.039113 6 C -0.438934 7 H 0.186848 8 H 0.172902 9 H 0.183924 10 C -0.885641 11 C 0.039208 12 H 0.161265 13 H 0.201003 14 H 0.185750 15 S 1.399892 16 O -0.536280 17 O -0.835935 18 H 0.129440 19 H 0.227742 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291494 2 C -0.223888 3 C 0.488901 4 C -0.429996 5 C 0.200378 6 C -0.237930 10 C -0.471051 11 C 0.354398 15 S 1.399892 16 O -0.536280 17 O -0.835935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8218 Y= 0.5581 Z= -0.3794 Tot= 2.9014 N-N= 3.373179287834D+02 E-N=-6.031523163045D+02 KE=-3.430479411816D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903655 2 O -1.101684 -1.079867 3 O -1.080558 -0.893047 4 O -1.018464 -1.014050 5 O -0.992447 -1.003336 6 O -0.905697 -0.908857 7 O -0.848918 -0.859792 8 O -0.775903 -0.777238 9 O -0.747672 -0.660510 10 O -0.716773 -0.679312 11 O -0.636869 -0.621374 12 O -0.613544 -0.579006 13 O -0.593769 -0.609629 14 O -0.561403 -0.453716 15 O -0.544892 -0.420946 16 O -0.540172 -0.425586 17 O -0.531528 -0.525533 18 O -0.518627 -0.427095 19 O -0.513127 -0.530818 20 O -0.496817 -0.469490 21 O -0.481661 -0.445764 22 O -0.457814 -0.442652 23 O -0.443658 -0.332496 24 O -0.436222 -0.436633 25 O -0.427608 -0.277532 26 O -0.401426 -0.384019 27 O -0.380400 -0.366197 28 O -0.343871 -0.288743 29 O -0.312842 -0.335506 30 V -0.038838 -0.289039 31 V -0.013101 -0.178045 32 V 0.022824 -0.163731 33 V 0.030635 -0.238840 34 V 0.040734 -0.195599 35 V 0.088659 -0.205976 36 V 0.100928 -0.068769 37 V 0.138631 -0.214491 38 V 0.140102 -0.210257 39 V 0.156051 -0.225800 40 V 0.165478 -0.197081 41 V 0.179577 -0.216192 42 V 0.185498 -0.207830 43 V 0.189856 -0.214365 44 V 0.203140 -0.217398 45 V 0.205686 -0.238999 46 V 0.209836 -0.244542 47 V 0.210874 -0.255925 48 V 0.212351 -0.238424 49 V 0.219686 -0.221976 50 V 0.221219 -0.212588 51 V 0.222677 -0.224495 52 V 0.234442 -0.256049 53 V 0.279243 -0.063816 54 V 0.288643 -0.119640 55 V 0.294539 -0.095713 56 V 0.299883 -0.102753 57 V 0.331089 -0.035816 Total kinetic energy from orbitals=-3.430479411816D+01 Exact polarizability: 159.962 11.127 117.258 -17.453 0.063 47.188 Approx polarizability: 127.252 14.937 106.600 -18.811 -1.836 37.925 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 --- -351.4878 -2.4091 -1.8581 -1.2745 0.0269 0.3010 Low frequencies --- 0.3940 66.0689 95.9997 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2549685 37.4459023 41.2809786 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 -- -351.4878 66.0688 95.9997 Red. masses -- 7.2517 7.5127 5.8549 Frc consts -- 0.5278 0.0193 0.0318 IR Inten -- 33.3552 3.0394 0.9157 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 -0.05 -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 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7776 158.3525 218.3438 Red. masses -- 4.9933 13.1341 5.5521 Frc consts -- 0.0342 0.1940 0.1560 IR Inten -- 3.9381 6.9601 38.7901 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 -0.08 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 -- 239.2662 291.7767 304.0273 Red. masses -- 3.7023 10.5576 10.8657 Frc consts -- 0.1249 0.5296 0.5917 IR Inten -- 8.2796 42.1610 109.5847 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 0.29 0.25 -0.13 0.21 16 8 -0.05 0.03 -0.01 0.27 0.00 -0.39 -0.46 0.19 -0.20 17 8 -0.02 -0.06 0.02 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 -- 348.0239 419.6236 436.5477 Red. masses -- 2.7381 2.6535 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6508 4.4553 8.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 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 -0.02 -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 -0.10 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 -0.08 -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 -- 448.2583 489.3902 558.2113 Red. masses -- 2.8239 4.8026 6.7802 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.5963 0.5152 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -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 -- 707.5010 712.6746 747.5552 Red. masses -- 1.4154 1.7368 1.1257 Frc consts -- 0.4174 0.5197 0.3707 IR Inten -- 21.3819 0.6636 7.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 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 -0.03 -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 -0.41 -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 -- 813.7968 822.3756 855.4538 Red. masses -- 1.2854 5.2307 2.8848 Frc consts -- 0.5016 2.0843 1.2438 IR Inten -- 51.7156 5.3852 28.5692 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 -- 893.3901 897.8471 945.4549 Red. masses -- 4.4426 1.6022 1.5384 Frc consts -- 2.0891 0.7610 0.8102 IR Inten -- 84.3107 16.5136 6.3071 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 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 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 -- 955.6247 962.5823 985.6951 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0090 1.4723 3.7773 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 0.17 0.23 -0.03 0.55 0.13 -0.01 0.27 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 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5686 1058.0018 1106.3589 Red. masses -- 1.3833 1.2668 1.7930 Frc consts -- 0.8825 0.8354 1.2931 IR Inten -- 122.4814 19.8554 4.0118 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 -- 1166.9149 1178.5583 1194.4435 Red. masses -- 1.3699 11.5633 1.0587 Frc consts -- 1.0991 9.4631 0.8900 IR Inten -- 11.9662 266.7331 1.8168 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 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 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 0.26 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4372 1301.8950 1322.5829 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1460 1.2398 IR Inten -- 1.0043 27.1258 23.0214 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 -- 1359.6628 1382.1688 1448.0583 Red. masses -- 1.9046 1.9545 6.5204 Frc consts -- 2.0745 2.2000 8.0556 IR Inten -- 7.2090 14.5194 16.7666 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 -- 1572.7720 1651.1603 1658.8391 Red. masses -- 8.3367 9.6260 9.8550 Frc consts -- 12.1500 15.4623 15.9777 IR Inten -- 140.3726 98.3561 18.1347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 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 -0.18 -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 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 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 0.06 -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 -- 1734.2928 2707.7614 2709.9617 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7332 IR Inten -- 48.6791 34.8314 63.6181 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 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8963 2746.8354 2756.4935 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5574 50.2250 71.9783 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 -- 2761.2311 2765.5666 2776.0408 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1054 209.1930 112.1799 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 -0.16 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -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 0.22 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 -- 897.307242612.165213048.72233 X 0.99981 -0.00228 -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): 2.01129 0.69090 0.59197 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.7 (Joules/Mol) 82.76809 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.06 138.12 155.07 227.83 314.15 (Kelvin) 344.25 419.80 437.43 500.73 603.74 628.09 644.94 704.12 803.14 1017.93 1025.38 1075.56 1170.87 1183.21 1230.81 1285.39 1291.80 1360.30 1374.93 1384.94 1418.19 1497.14 1522.23 1591.80 1678.93 1695.68 1718.54 1829.31 1873.13 1902.90 1956.25 1988.63 2083.43 2262.87 2375.65 2386.70 2495.26 3895.86 3899.03 3947.85 3952.08 3965.97 3972.79 3979.03 3994.10 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 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 89.186 38.223 99.479 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 27.867 Vibration 1 0.597 1.970 4.267 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 1.464 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 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856822D-44 -44.067109 -101.468269 Total V=0 0.400174D+17 16.602249 38.228091 Vib (Bot) 0.104592D-57 -57.980500 -133.505034 Vib (Bot) 1 0.312325D+01 0.494607 1.138875 Vib (Bot) 2 0.213942D+01 0.330295 0.760533 Vib (Bot) 3 0.190121D+01 0.279029 0.642489 Vib (Bot) 4 0.127732D+01 0.106301 0.244768 Vib (Bot) 5 0.906555D+00 -0.042606 -0.098104 Vib (Bot) 6 0.819783D+00 -0.086301 -0.198716 Vib (Bot) 7 0.654773D+00 -0.183909 -0.423466 Vib (Bot) 8 0.624100D+00 -0.204746 -0.471444 Vib (Bot) 9 0.530813D+00 -0.275058 -0.633345 Vib (Bot) 10 0.418565D+00 -0.378237 -0.870922 Vib (Bot) 11 0.397082D+00 -0.401120 -0.923613 Vib (Bot) 12 0.383104D+00 -0.416683 -0.959449 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081810 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276851 Vib (V=0) 0.488493D+03 2.688858 6.191325 Vib (V=0) 1 0.366302D+01 0.563840 1.298289 Vib (V=0) 2 0.269707D+01 0.430892 0.992165 Vib (V=0) 3 0.246585D+01 0.391968 0.902539 Vib (V=0) 4 0.187170D+01 0.272236 0.626847 Vib (V=0) 5 0.153530D+01 0.186193 0.428725 Vib (V=0) 6 0.146023D+01 0.164422 0.378595 Vib (V=0) 7 0.132385D+01 0.121839 0.280544 Vib (V=0) 8 0.129969D+01 0.113839 0.262124 Vib (V=0) 9 0.122922D+01 0.089630 0.206380 Vib (V=0) 10 0.115207D+01 0.061479 0.141561 Vib (V=0) 11 0.113849D+01 0.056331 0.129706 Vib (V=0) 12 0.112990D+01 0.053038 0.122125 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956921D+06 5.980876 13.771477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005576 0.000005672 -0.000002733 2 6 -0.000008241 0.000003072 0.000008403 3 6 0.000042178 0.000013549 -0.000014076 4 6 0.000010536 -0.000014178 -0.000003260 5 6 -0.000005543 0.000001567 0.000003782 6 6 0.000001980 -0.000006521 -0.000000810 7 1 0.000001573 0.000002305 0.000013348 8 1 -0.000000173 0.000000010 -0.000000297 9 1 0.000000138 -0.000000176 -0.000000256 10 6 -0.000028698 -0.000014207 0.000000907 11 6 -0.000013971 0.000004419 -0.000001970 12 1 0.000000075 0.000000242 -0.000000130 13 1 -0.000000017 0.000000013 -0.000000096 14 1 0.000000612 0.000001427 0.000000341 15 16 -0.000011799 0.000000187 -0.000024594 16 8 0.000010577 0.000016616 0.000002380 17 8 -0.000009977 -0.000003352 0.000005108 18 1 0.000000415 0.000001022 0.000002624 19 1 0.000004758 -0.000011665 0.000011328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042178 RMS 0.000010087 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 0.000066604 RMS 0.000015676 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04650 0.00551 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06193 0.07604 0.07986 0.08865 Eigenvalues --- 0.09864 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13817 0.14800 0.14982 0.16397 Eigenvalues --- 0.19374 0.22341 0.25546 0.26235 0.26446 Eigenvalues --- 0.26659 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30893 0.40264 0.41084 0.43448 0.45178 Eigenvalues --- 0.49214 0.62220 0.64064 0.67302 0.70979 Eigenvalues --- 0.92385 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69519 -0.31187 0.28441 -0.25501 0.24070 R20 R18 A27 R7 R9 1 -0.16529 0.16015 -0.14708 0.12448 0.11179 Angle between quadratic step and forces= 72.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017622 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 -0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00001 0.00000 -0.00002 -0.00002 2.75785 R7 2.59237 0.00004 0.00000 0.00003 0.00003 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58990 0.00003 0.00000 0.00003 0.00003 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 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 2.05048 0.00001 0.00000 0.00001 0.00001 2.05049 R14 2.04579 0.00001 0.00000 0.00001 0.00001 2.04580 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92629 0.00001 0.00000 -0.00027 -0.00027 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00002 0.00002 2.74753 R19 2.69827 0.00001 0.00000 0.00000 0.00000 2.69828 R20 4.17104 0.00000 0.00000 0.00008 0.00008 4.17112 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 -0.00002 0.00000 0.00000 0.00000 2.10303 A9 2.12251 0.00002 0.00000 0.00001 0.00001 2.12252 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00004 0.00000 0.00001 0.00001 2.11016 A12 2.10299 -0.00003 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A20 2.12640 0.00000 0.00000 -0.00001 -0.00001 2.12638 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13123 -0.00001 0.00000 -0.00001 -0.00001 2.13122 A23 1.67300 0.00007 0.00000 0.00005 0.00005 1.67305 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72913 -0.00005 0.00000 -0.00010 -0.00010 1.72903 A26 1.97822 0.00001 0.00000 0.00001 0.00001 1.97823 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12819 0.00004 0.00000 0.00004 0.00004 2.12823 A29 1.87629 0.00003 0.00000 -0.00005 -0.00005 1.87624 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14133 0.00001 0.00000 -0.00001 -0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13481 D7 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01009 0.00000 0.00000 -0.00005 -0.00005 0.01004 D10 3.02980 0.00001 0.00000 0.00003 0.00003 3.02983 D11 3.13214 0.00000 0.00000 -0.00003 -0.00003 3.13211 D12 -0.13134 0.00001 0.00000 0.00005 0.00005 -0.13130 D13 0.01401 -0.00001 0.00000 0.00006 0.00006 0.01407 D14 3.02240 0.00000 0.00000 0.00009 0.00009 3.02249 D15 -3.00425 -0.00002 0.00000 -0.00002 -0.00002 -3.00427 D16 0.00414 -0.00001 0.00000 0.00001 0.00001 0.00415 D17 2.77226 -0.00001 0.00000 -0.00001 -0.00001 2.77225 D18 0.03351 0.00001 0.00000 0.00008 0.00008 0.03359 D19 -0.49630 0.00000 0.00000 0.00007 0.00007 -0.49622 D20 3.04814 0.00002 0.00000 0.00016 0.00016 3.04830 D21 -0.02949 0.00001 0.00000 -0.00004 -0.00004 -0.02953 D22 3.12326 0.00001 0.00000 -0.00004 -0.00004 3.12322 D23 -3.03845 0.00000 0.00000 -0.00007 -0.00007 -3.03852 D24 0.11430 -0.00001 0.00000 -0.00007 -0.00007 0.11423 D25 -2.90372 -0.00002 0.00000 -0.00009 -0.00009 -2.90380 D26 -1.07871 -0.00004 0.00000 -0.00018 -0.00018 -1.07889 D27 0.39423 0.00000 0.00000 0.00005 0.00005 0.39428 D28 0.10156 -0.00002 0.00000 -0.00005 -0.00005 0.10151 D29 1.92658 -0.00003 0.00000 -0.00015 -0.00015 1.92643 D30 -2.88367 0.00000 0.00000 0.00008 0.00008 -2.88359 D31 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 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 0.98825 0.00001 0.00000 0.00020 0.00020 0.98845 D36 -3.13279 0.00001 0.00000 0.00018 0.00018 -3.13261 D37 1.82077 0.00000 0.00000 -0.00036 -0.00036 1.82042 D38 1.33216 0.00000 0.00000 -0.00031 -0.00031 1.33185 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.627647D-08 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) 1.3718 -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) 2.0777 -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) 2.2072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4948 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.611 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4927 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9986 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9942 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8335 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.611 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1103 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8559 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 124.0104 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0717 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3437 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7423 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9364 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.5036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1538 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.985 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8961 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2768 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6119 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7712 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5781 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5945 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4582 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5254 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8029 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1708 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1306 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2372 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8388 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9199 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4357 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6454 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6899 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9493 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0903 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5489 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3708 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8054 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5878 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8192 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3846 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2222 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9455 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3878 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6227 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4954 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 104.3227 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C8H8O2S1|JS5515|08-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.718454,-1.139889,-0.451003|C,1.565267,-1.5 55329,0.124812|C,0.584485,-0.606219,0.646462|C,0.885487,0.815617,0.513 701|C,2.130603,1.19722,-0.143513|C,3.010559,0.27123,-0.592945|H,-1.247 317,-0.468111,1.789203|H,3.457403,-1.849414,-0.823807|H,1.336469,-2.61 4421,0.236402|C,-0.631793,-1.043877,1.105831|C,-0.042625,1.766041,0.85 0776|H,2.328222,2.26468,-0.248246|H,3.947598,0.552375,-1.068279|H,0.06 7007,2.805465,0.564157|S,-1.983809,-0.168642,-0.603675|O,-1.459373,1.1 86495,-0.554146|O,-3.254858,-0.651409,-0.167593|H,-0.867115,1.593262,1 .532857|H,-0.890091,-2.095009,1.125703||Version=EM64W-G09RevD.01|State 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