Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10372. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\A lternative\Endo\TS\MIN(TS-PM6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.55061 0.43249 1.74182 C 0.17385 -0.77876 1.21636 C -1.04506 -0.90781 0.39218 C -1.5616 0.35829 -0.19443 C -0.73789 1.56901 0.05325 C 0.08259 1.64617 1.15127 H -2.53452 -2.23775 -0.37206 H 1.29934 0.49214 2.53416 H 0.6013 -1.70656 1.60163 C -1.63709 -2.09843 0.21154 C -2.7062 0.44395 -0.88736 H -0.95824 2.44775 -0.55512 H 0.49407 2.59316 1.48807 H -3.07337 1.36506 -1.31713 O 0.67899 0.81751 -1.19498 S 1.409 -0.36744 -0.78345 O 2.76361 -0.52369 -0.3706 H -1.27109 -3.01655 0.64528 H -3.3576 -0.39824 -1.07281 Add virtual bond connecting atoms O15 and C5 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.373 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4286 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.477 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4851 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3407 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3729 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(5,15) 2.0323 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4513 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0911 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9389 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.5727 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1355 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4773 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4721 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6024 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.1121 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2817 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.8102 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.675 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.504 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7078 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8394 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 89.0145 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.4194 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 95.4719 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.5165 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5986 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.2396 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.5644 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.645 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.437 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9143 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3685 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.6047 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0267 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 118.5823 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.5381 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.1279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.1761 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 165.2104 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.5144 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3526 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.6334 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.4812 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.2004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 19.4269 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -159.8855 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.2542 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 4.4334 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.7409 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -175.0652 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9632 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.2307 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.2471 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -0.0041 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.0112 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -179.2624 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -25.725 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 165.7394 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 70.055 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 153.1218 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -15.4138 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -111.0982 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5661 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.5436 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.6814 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.2089 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 24.5977 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -164.3333 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.3969 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6721 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -67.5113 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 103.5577 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -67.8463 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 52.9126 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) 175.2818 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) -108.7472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.550608 0.432490 1.741821 2 6 0 0.173853 -0.778763 1.216355 3 6 0 -1.045059 -0.907810 0.392182 4 6 0 -1.561598 0.358294 -0.194425 5 6 0 -0.737888 1.569009 0.053245 6 6 0 0.082587 1.646168 1.151270 7 1 0 -2.534523 -2.237751 -0.372057 8 1 0 1.299335 0.492137 2.534162 9 1 0 0.601302 -1.706555 1.601633 10 6 0 -1.637088 -2.098431 0.211543 11 6 0 -2.706198 0.443948 -0.887359 12 1 0 -0.958236 2.447745 -0.555121 13 1 0 0.494071 2.593158 1.488068 14 1 0 -3.073373 1.365056 -1.317129 15 8 0 0.678986 0.817505 -1.194982 16 16 0 1.409004 -0.367437 -0.783449 17 8 0 2.763607 -0.523686 -0.370598 18 1 0 -1.271089 -3.016549 0.645282 19 1 0 -3.357598 -0.398243 -1.072814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373023 0.000000 3 C 2.482757 1.477045 0.000000 4 C 2.866351 2.508982 1.487931 0.000000 5 C 2.408980 2.774190 2.518703 1.485150 0.000000 6 C 1.428569 2.427521 2.893200 2.484524 1.372877 7 H 4.595291 3.462225 2.138062 2.778054 4.230863 8 H 1.091767 2.149072 3.470463 3.955760 3.385983 9 H 2.144233 1.091765 2.193461 3.488203 3.862675 10 C 3.678767 2.455744 1.341904 2.491186 3.779383 11 C 4.185631 3.770322 2.494766 1.340747 2.454535 12 H 3.407903 3.850988 3.487789 2.204530 1.091256 13 H 2.176252 3.397973 3.978274 3.471480 2.150656 14 H 4.833228 4.643165 3.493096 2.135298 2.715513 15 O 2.964714 2.935605 2.910006 2.496439 2.032329 16 S 2.784549 2.386211 2.774263 3.114179 3.009821 17 O 3.205300 3.048001 3.903245 4.417728 4.101156 18 H 4.051771 2.724274 2.135867 3.489852 4.654262 19 H 4.887368 4.225664 2.784548 2.137646 3.464242 6 7 8 9 10 6 C 0.000000 7 H 4.924898 0.000000 8 H 2.173627 5.531443 0.000000 9 H 3.422374 3.743130 2.488194 0.000000 10 C 4.226392 1.079532 4.552821 2.663889 0.000000 11 C 3.657685 2.736150 5.268152 4.664687 2.968884 12 H 2.153511 4.946925 4.297057 4.933757 4.660078 13 H 1.086067 5.997510 2.481341 4.302549 5.308706 14 H 4.016479 3.763474 5.891944 5.608672 4.049135 15 O 2.558764 4.509815 3.794366 3.768019 3.980602 16 S 3.091460 4.383916 3.428912 2.852058 3.642118 17 O 3.769909 5.568501 3.407876 3.156650 4.710077 18 H 4.881536 1.799381 4.741922 2.477204 1.079363 19 H 4.578323 2.133613 5.957355 4.953507 2.738680 11 12 13 14 15 11 C 0.000000 12 H 2.679731 0.000000 13 H 4.528077 2.510968 0.000000 14 H 1.080722 2.495331 4.701491 0.000000 15 O 3.419598 2.397415 3.222715 3.794065 0.000000 16 S 4.195716 3.685269 3.842137 4.835085 1.451335 17 O 5.578721 4.766085 4.280204 6.207544 2.612288 18 H 4.047662 5.603334 5.940950 5.128133 4.678604 19 H 1.080741 3.758270 5.508353 1.802692 4.217461 16 17 18 19 16 S 0.000000 17 O 1.424714 0.000000 18 H 4.030132 4.850273 0.000000 19 H 4.775476 6.162629 3.763097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550608 -0.432490 1.741821 2 6 0 -0.173853 0.778763 1.216355 3 6 0 1.045059 0.907810 0.392182 4 6 0 1.561598 -0.358294 -0.194425 5 6 0 0.737888 -1.569009 0.053245 6 6 0 -0.082587 -1.646168 1.151270 7 1 0 2.534523 2.237751 -0.372057 8 1 0 -1.299335 -0.492137 2.534162 9 1 0 -0.601302 1.706555 1.601633 10 6 0 1.637088 2.098431 0.211543 11 6 0 2.706198 -0.443948 -0.887359 12 1 0 0.958236 -2.447745 -0.555121 13 1 0 -0.494071 -2.593158 1.488068 14 1 0 3.073373 -1.365056 -1.317129 15 8 0 -0.678986 -0.817505 -1.194982 16 16 0 -1.409004 0.367437 -0.783449 17 8 0 -2.763607 0.523686 -0.370598 18 1 0 1.271089 3.016549 0.645282 19 1 0 3.357598 0.398243 -1.072814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5262085 0.9359284 0.8589637 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.040498387025 -0.817287863282 3.291564834302 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 -0.328534508675 1.471648550402 2.298578002159 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 1.974875363042 1.715511928827 0.741116746041 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 2.950992495899 -0.677077933473 -0.367409831593 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 1.394406073874 -2.964997634219 0.100618639739 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 -0.156066981959 -3.110806938968 2.175585176801 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 4.789554527685 4.228736057497 -0.703085664030 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 -2.455387370697 -0.930004290458 4.788872328159 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 -1.136295970841 3.224921377204 3.026647907185 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 3.093648143064 3.965459493538 0.399758507122 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 5.113973019881 -0.838940638807 -1.676865319758 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 1.810803368614 -4.625568037183 -1.049026488820 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 -0.933659135363 -4.900358652467 2.812041158904 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 5.807833129716 -2.579582530705 -2.489012919888 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 O15 Shell 15 SP 6 bf 39 - 42 -1.283097683209 -1.544860758766 -2.258188541935 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.662631668502 0.694355170374 -1.480503877290 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 O17 Shell 17 SP 6 bf 52 - 55 -5.222460343207 0.989623110984 -0.700328553602 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 2.402010350892 5.700451104193 1.219406430274 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 6.344940698739 0.752569644072 -2.027324479732 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 346.9165150396 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) = 0.516445990297E-02 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0001 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=1.41D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.06D-05 Max=8.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.47D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.68D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.85D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.74D-08 Max=9.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.11D-08 Max=2.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=4.11D-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 -- -1.17476 -1.10949 -1.07860 -1.01785 -0.99458 Alpha occ. eigenvalues -- -0.90367 -0.84728 -0.77307 -0.74467 -0.72017 Alpha occ. eigenvalues -- -0.63485 -0.61038 -0.60079 -0.58240 -0.54557 Alpha occ. eigenvalues -- -0.54290 -0.52880 -0.52384 -0.51352 -0.49319 Alpha occ. eigenvalues -- -0.47554 -0.45562 -0.44223 -0.43643 -0.42827 Alpha occ. eigenvalues -- -0.40446 -0.37867 -0.34825 -0.31696 Alpha virt. eigenvalues -- -0.03241 -0.01409 0.01573 0.02658 0.04587 Alpha virt. eigenvalues -- 0.08261 0.10069 0.13365 0.13521 0.14919 Alpha virt. eigenvalues -- 0.16307 0.17469 0.18770 0.19455 0.20374 Alpha virt. eigenvalues -- 0.20937 0.21120 0.21285 0.21694 0.22083 Alpha virt. eigenvalues -- 0.22222 0.22661 0.23400 0.28015 0.28991 Alpha virt. eigenvalues -- 0.29501 0.30115 0.33204 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17476 -1.10949 -1.07860 -1.01785 -0.99458 1 1 C 1S 0.10791 -0.25400 -0.20362 0.38355 -0.13851 2 1PX 0.00851 -0.06320 -0.04279 0.02509 -0.00157 3 1PY 0.01458 -0.00749 -0.01685 -0.03568 -0.13604 4 1PZ -0.04724 0.07958 0.04756 -0.05387 0.00225 5 2 C 1S 0.11862 -0.25806 -0.21360 0.14416 -0.35245 6 1PX -0.01329 -0.05466 -0.03319 -0.09496 -0.04836 7 1PY -0.03865 0.08156 0.04945 -0.14142 -0.03271 8 1PZ -0.03172 0.02913 0.00650 0.08195 0.01420 9 3 C 1S 0.07942 -0.29896 -0.23604 -0.29872 -0.32286 10 1PX -0.03066 0.02294 0.00143 -0.13850 0.06353 11 1PY -0.02234 0.06210 0.02666 -0.07168 -0.17696 12 1PZ 0.00242 -0.00030 -0.01152 0.08945 -0.07471 13 4 C 1S 0.06209 -0.30936 -0.22808 -0.31653 0.29739 14 1PX -0.03089 0.05694 0.00784 -0.13230 0.07049 15 1PY 0.00395 -0.00446 -0.01079 -0.09772 -0.18522 16 1PZ 0.01247 -0.03328 -0.02817 0.06925 -0.07669 17 5 C 1S 0.07056 -0.28812 -0.17996 0.11215 0.37747 18 1PX -0.02353 0.01992 -0.01716 -0.12499 0.04562 19 1PY 0.03170 -0.08541 -0.04119 -0.04630 0.01499 20 1PZ 0.01439 -0.04353 -0.05009 0.11633 -0.00310 21 6 C 1S 0.08218 -0.25754 -0.17862 0.34895 0.17323 22 1PX -0.00230 -0.03428 -0.02579 -0.02344 0.07998 23 1PY 0.03991 -0.08871 -0.05959 0.08312 -0.04521 24 1PZ -0.01856 0.05204 0.01568 0.00776 -0.10094 25 7 H 1S 0.00579 -0.04598 -0.04616 -0.14391 -0.10032 26 8 H 1S 0.03201 -0.07048 -0.06411 0.14710 -0.05801 27 9 H 1S 0.03877 -0.07297 -0.07457 0.03692 -0.16432 28 10 C 1S 0.02220 -0.13066 -0.12672 -0.32276 -0.32776 29 1PX -0.01152 0.03338 0.02616 0.01969 0.08143 30 1PY -0.01542 0.07304 0.06083 0.10596 0.07154 31 1PZ 0.00230 -0.00784 -0.01004 0.00828 -0.04108 32 11 C 1S 0.01385 -0.13791 -0.12569 -0.34408 0.30731 33 1PX -0.01217 0.07123 0.05256 0.08664 -0.08917 34 1PY 0.00143 -0.00667 -0.00762 -0.04051 -0.04752 35 1PZ 0.00630 -0.04301 -0.03731 -0.05721 0.04368 36 12 H 1S 0.01667 -0.08968 -0.05599 0.02293 0.17296 37 13 H 1S 0.02146 -0.07176 -0.05222 0.12976 0.06879 38 14 H 1S 0.00388 -0.04561 -0.04199 -0.11794 0.14013 39 15 O 1S 0.40420 -0.28088 0.56595 -0.05422 0.02864 40 1PX -0.13225 -0.01870 -0.10382 0.01505 0.03224 41 1PY 0.17509 -0.05896 0.15902 -0.02999 -0.02773 42 1PZ 0.08783 -0.05847 0.02801 0.02200 0.01924 43 16 S 1S 0.61855 0.07801 0.08364 -0.03502 -0.01699 44 1PX -0.12519 -0.28943 0.25162 0.00466 -0.04499 45 1PY -0.17109 0.11263 -0.22938 0.00787 -0.01724 46 1PZ 0.03919 0.04429 -0.15305 0.04003 -0.02355 47 1D 0 -0.04717 -0.01057 -0.00972 0.00658 -0.00609 48 1D+1 -0.04606 -0.02281 0.00005 0.00653 -0.00554 49 1D-1 0.02731 -0.00420 0.02454 -0.00588 -0.00343 50 1D+2 0.03530 0.04649 -0.05411 -0.00204 0.00616 51 1D-2 -0.05831 0.00837 -0.03747 0.00573 -0.00328 52 17 O 1S 0.45696 0.43089 -0.37322 -0.02771 0.06540 53 1PX 0.24668 0.14216 -0.09906 -0.00887 0.00706 54 1PY -0.05729 -0.00889 -0.01444 0.00135 -0.00642 55 1PZ -0.07260 -0.05260 0.01631 0.01365 -0.01239 56 18 H 1S 0.00796 -0.04182 -0.04326 -0.10841 -0.14541 57 19 H 1S 0.00425 -0.04758 -0.04665 -0.15081 0.09040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90367 -0.84728 -0.77307 -0.74467 -0.72017 1 1 C 1S 0.28424 0.28456 -0.07161 -0.14262 0.20056 2 1PX -0.03778 -0.06098 -0.02391 0.02230 -0.10730 3 1PY 0.19009 -0.21946 0.22719 -0.04214 0.08568 4 1PZ 0.02814 0.06175 0.00655 -0.07614 0.08607 5 2 C 1S 0.27711 -0.23374 0.27659 0.03010 -0.13657 6 1PX -0.11185 -0.09069 -0.11458 0.00401 -0.18593 7 1PY -0.10385 -0.07142 0.14685 0.07669 -0.15201 8 1PZ 0.10343 0.09387 0.10246 -0.11503 0.12359 9 3 C 1S -0.13834 -0.14415 -0.22431 0.00318 -0.20097 10 1PX -0.08187 0.17837 -0.13006 -0.08322 0.14703 11 1PY -0.15166 0.19259 0.24790 0.03217 -0.01042 12 1PZ 0.03598 -0.06780 0.13273 0.01698 -0.11394 13 4 C 1S 0.12464 -0.15642 -0.22927 -0.09231 0.18929 14 1PX 0.18002 0.21437 0.07461 0.04928 -0.08498 15 1PY 0.01602 0.05732 -0.27616 0.01294 -0.16583 16 1PZ -0.10655 -0.10494 -0.11629 -0.01428 -0.00135 17 5 C 1S -0.32336 -0.19376 0.26471 -0.00510 0.12987 18 1PX 0.10792 -0.09733 0.01907 -0.03669 0.18463 19 1PY 0.08212 -0.09051 -0.18105 -0.07408 0.12142 20 1PZ -0.09843 0.09027 -0.09401 0.11091 -0.14263 21 6 C 1S -0.27365 0.30435 -0.09919 0.11948 -0.23257 22 1PX -0.10118 -0.14187 0.10212 0.02532 0.01025 23 1PY 0.11318 0.01379 -0.10051 -0.08337 0.14806 24 1PZ 0.14764 0.15953 -0.15816 -0.03545 0.01462 25 7 H 1S -0.12863 0.20299 0.08465 -0.03872 0.20589 26 8 H 1S 0.14560 0.18423 -0.02723 -0.10624 0.17113 27 9 H 1S 0.11845 -0.09830 0.24756 0.02846 -0.06950 28 10 C 1S -0.32554 0.31703 0.18322 -0.04804 0.23911 29 1PX 0.02426 0.07470 -0.01679 -0.03593 0.13551 30 1PY 0.02517 0.05351 0.18015 -0.00275 0.16867 31 1PZ -0.00902 -0.03541 0.04463 0.00779 -0.06613 32 11 C 1S 0.36411 0.27086 0.17323 0.10961 -0.22611 33 1PX -0.02344 0.08255 0.10692 0.07711 -0.19128 34 1PY -0.00146 0.04287 -0.12155 -0.00322 -0.04430 35 1PZ 0.01329 -0.03645 -0.09411 -0.04138 0.09608 36 12 H 1S -0.13850 -0.08237 0.24245 -0.01127 0.06869 37 13 H 1S -0.13100 0.18864 -0.04506 0.08448 -0.18391 38 14 H 1S 0.16031 0.12848 0.18529 0.07899 -0.14955 39 15 O 1S -0.02981 0.03963 0.08594 -0.47482 -0.17655 40 1PX -0.02802 -0.06415 0.04618 -0.14947 -0.01446 41 1PY 0.03680 0.00251 -0.07148 0.23782 0.09234 42 1PZ -0.02479 -0.03073 0.01127 0.07581 0.03676 43 16 S 1S 0.02660 -0.02714 -0.03919 0.48397 0.18522 44 1PX 0.02778 -0.03396 -0.00093 0.06466 0.00561 45 1PY 0.00468 -0.04202 0.01330 0.04891 0.00914 46 1PZ 0.02209 -0.04210 0.03800 0.00851 -0.00176 47 1D 0 0.00707 -0.00162 0.00324 0.00801 0.00273 48 1D+1 0.00269 -0.00545 0.00241 0.00839 -0.00110 49 1D-1 0.00336 0.00388 -0.00122 -0.00056 -0.00429 50 1D+2 -0.00519 -0.00809 -0.00098 -0.00994 0.00145 51 1D-2 0.00111 -0.00305 0.00284 0.00542 -0.00059 52 17 O 1S -0.06010 0.00192 0.02536 -0.47001 -0.18962 53 1PX 0.00360 -0.01036 -0.00897 0.23743 0.11080 54 1PY 0.00202 -0.01130 0.00779 -0.01516 -0.01432 55 1PZ 0.01119 -0.00957 0.01963 -0.06185 -0.03055 56 18 H 1S -0.14447 0.15026 0.18987 -0.01584 0.15923 57 19 H 1S 0.15251 0.18297 0.08022 0.08009 -0.19691 11 12 13 14 15 O O O O O Eigenvalues -- -0.63485 -0.61038 -0.60079 -0.58240 -0.54557 1 1 C 1S -0.03658 -0.01512 -0.17645 -0.05615 0.00540 2 1PX 0.23177 -0.09981 0.11904 -0.17450 0.11917 3 1PY 0.06662 0.29023 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1PZ 0.00000 1.58858 43 16 S 1S 0.00000 0.00000 1.88263 44 1PX 0.00000 0.00000 0.00000 0.79229 45 1PY 0.00000 0.00000 0.00000 0.00000 0.86596 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.79769 47 1D 0 0.00000 0.06040 48 1D+1 0.00000 0.00000 0.09594 49 1D-1 0.00000 0.00000 0.00000 0.04384 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.10871 51 1D-2 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 1D-2 0.17180 52 17 O 1S 0.00000 1.87449 53 1PX 0.00000 0.00000 1.46154 54 1PY 0.00000 0.00000 0.00000 1.66032 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62166 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 0.83943 57 19 H 1S 0.00000 0.84080 Gross orbital populations: 1 1 1 C 1S 1.11145 2 1PX 0.98366 3 1PY 0.95863 4 1PZ 0.97034 5 2 C 1S 1.11994 6 1PX 1.05096 7 1PY 1.06667 8 1PZ 1.07550 9 3 C 1S 1.08666 10 1PX 0.93585 11 1PY 0.94724 12 1PZ 0.94112 13 4 C 1S 1.09772 14 1PX 0.96288 15 1PY 0.96373 16 1PZ 0.96754 17 5 C 1S 1.12441 18 1PX 0.88305 19 1PY 1.00363 20 1PZ 0.91944 21 6 C 1S 1.10452 22 1PX 1.10172 23 1PY 1.06089 24 1PZ 1.05095 25 7 H 1S 0.83817 26 8 H 1S 0.85238 27 9 H 1S 0.83126 28 10 C 1S 1.12147 29 1PX 1.11105 30 1PY 1.06209 31 1PZ 1.09997 32 11 C 1S 1.12365 33 1PX 1.03863 34 1PY 1.14861 35 1PZ 1.02381 36 12 H 1S 0.85286 37 13 H 1S 0.83161 38 14 H 1S 0.84149 39 15 O 1S 1.88503 40 1PX 1.56182 41 1PY 1.58155 42 1PZ 1.58858 43 16 S 1S 1.88263 44 1PX 0.79229 45 1PY 0.86596 46 1PZ 0.79769 47 1D 0 0.06040 48 1D+1 0.09594 49 1D-1 0.04384 50 1D+2 0.10871 51 1D-2 0.17180 52 17 O 1S 1.87449 53 1PX 1.46154 54 1PY 1.66032 55 1PZ 1.62166 56 18 H 1S 0.83943 57 19 H 1S 0.84080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024079 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.313067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.991876 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930529 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.318078 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.838168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.394574 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.334691 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852860 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.831612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841491 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.616974 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.618014 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839430 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840803 Mulliken charges: 1 1 C -0.024079 2 C -0.313067 3 C 0.089130 4 C 0.008124 5 C 0.069471 6 C -0.318078 7 H 0.161832 8 H 0.147619 9 H 0.168740 10 C -0.394574 11 C -0.334691 12 H 0.147140 13 H 0.168388 14 H 0.158509 15 O -0.616974 16 S 1.180757 17 O -0.618014 18 H 0.160570 19 H 0.159197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123539 2 C -0.144326 3 C 0.089130 4 C 0.008124 5 C 0.216611 6 C -0.149690 10 C -0.072171 11 C -0.016985 15 O -0.616974 16 S 1.180757 17 O -0.618014 APT charges: 1 1 C -0.024079 2 C -0.313067 3 C 0.089130 4 C 0.008124 5 C 0.069471 6 C -0.318078 7 H 0.161832 8 H 0.147619 9 H 0.168740 10 C -0.394574 11 C -0.334691 12 H 0.147140 13 H 0.168388 14 H 0.158509 15 O -0.616974 16 S 1.180757 17 O -0.618014 18 H 0.160570 19 H 0.159197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.123539 2 C -0.144326 3 C 0.089130 4 C 0.008124 5 C 0.216611 6 C -0.149690 10 C -0.072171 11 C -0.016985 15 O -0.616974 16 S 1.180757 17 O -0.618014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1866 Y= 0.4485 Z= 0.1075 Tot= 2.2347 N-N= 3.469165150396D+02 E-N=-6.220725780703D+02 KE=-3.449646212766D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174764 -0.921685 2 O -1.109490 -1.025161 3 O -1.078602 -0.938314 4 O -1.017853 -1.024085 5 O -0.994583 -1.005034 6 O -0.903671 -0.911497 7 O -0.847283 -0.860976 8 O -0.773073 -0.776255 9 O -0.744674 -0.633154 10 O -0.720166 -0.714241 11 O -0.634851 -0.628508 12 O -0.610383 -0.580558 13 O -0.600793 -0.612250 14 O -0.582401 -0.482629 15 O -0.545567 -0.390243 16 O -0.542895 -0.453071 17 O -0.528804 -0.524864 18 O -0.523836 -0.442935 19 O -0.513524 -0.526942 20 O -0.493188 -0.481529 21 O -0.475535 -0.394847 22 O -0.455617 -0.442864 23 O -0.442233 -0.363026 24 O -0.436432 -0.382800 25 O -0.428268 -0.354220 26 O -0.404464 -0.394897 27 O -0.378674 -0.364604 28 O -0.348249 -0.270273 29 O -0.316958 -0.346768 30 V -0.032410 -0.302337 31 V -0.014088 -0.151523 32 V 0.015730 -0.145825 33 V 0.026578 -0.276177 34 V 0.045873 -0.211666 35 V 0.082608 -0.219501 36 V 0.100690 -0.058996 37 V 0.133653 -0.220702 38 V 0.135214 -0.222521 39 V 0.149188 -0.240318 40 V 0.163065 -0.189597 41 V 0.174685 -0.210878 42 V 0.187696 -0.233953 43 V 0.194552 -0.214986 44 V 0.203742 -0.189743 45 V 0.209366 -0.236056 46 V 0.211200 -0.245579 47 V 0.212848 -0.230556 48 V 0.216939 -0.231096 49 V 0.220834 -0.236313 50 V 0.222224 -0.240328 51 V 0.226611 -0.244428 52 V 0.233998 -0.246895 53 V 0.280151 -0.067087 54 V 0.289910 -0.126391 55 V 0.295011 -0.102322 56 V 0.301152 -0.108751 57 V 0.332040 -0.044063 Total kinetic energy from orbitals=-3.449646212766D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.440 -13.081 96.927 -27.961 3.787 63.248 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 -0.000001168 0.000002959 0.000000427 2 6 -0.002394260 -0.000796487 0.003851305 3 6 0.000028579 0.000011059 0.000008661 4 6 -0.000010221 -0.000044060 0.000036732 5 6 -0.006155595 0.003272980 0.005416978 6 6 0.000006847 0.000021054 0.000028543 7 1 -0.000003676 -0.000003123 -0.000004422 8 1 0.000007538 -0.000003184 -0.000000036 9 1 0.000000250 -0.000005608 0.000002106 10 6 0.000002916 -0.000003497 -0.000000580 11 6 -0.000001856 0.000023559 -0.000020295 12 1 0.000001391 0.000004281 -0.000000028 13 1 -0.000005874 0.000000956 -0.000001716 14 1 -0.000006674 -0.000000944 0.000002560 15 8 0.006155293 -0.003238408 -0.005475946 16 16 0.002417780 0.000757252 -0.003840838 17 8 -0.000030141 0.000006224 0.000002951 18 1 -0.000006412 0.000000430 -0.000002007 19 1 -0.000004716 -0.000005443 -0.000004395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155595 RMS 0.001867012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012591444 RMS 0.002292437 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02175 0.00185 0.00722 0.01057 0.01170 Eigenvalues --- 0.01705 0.01824 0.01938 0.01982 0.02083 Eigenvalues --- 0.02355 0.02859 0.03876 0.04412 0.04509 Eigenvalues --- 0.04680 0.06887 0.07865 0.08527 0.08576 Eigenvalues --- 0.08767 0.10179 0.10500 0.10688 0.10802 Eigenvalues --- 0.10952 0.13836 0.14069 0.14863 0.15595 Eigenvalues --- 0.17931 0.19285 0.25993 0.26328 0.26850 Eigenvalues --- 0.26932 0.27264 0.27933 0.27945 0.28092 Eigenvalues --- 0.31160 0.36990 0.37819 0.39125 0.45902 Eigenvalues --- 0.49697 0.57138 0.60815 0.73583 0.75609 Eigenvalues --- 0.77173 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.77004 0.21708 -0.21299 -0.19937 0.18760 D3 D10 D32 D24 R18 1 0.17830 -0.17584 -0.15974 0.15255 -0.13527 RFO step: Lambda0=4.388971434D-03 Lambda=-1.24681097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05418591 RMS(Int)= 0.00585003 Iteration 2 RMS(Cart)= 0.00884732 RMS(Int)= 0.00076426 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00076424 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59464 0.00009 0.00000 0.03096 0.03114 2.62577 R2 2.69960 0.00074 0.00000 -0.03619 -0.03612 2.66348 R3 2.06314 0.00000 0.00000 0.00074 0.00074 2.06388 R4 2.79121 0.00023 0.00000 0.00155 0.00173 2.79294 R5 2.06314 0.00001 0.00000 -0.00039 -0.00039 2.06275 R6 2.81178 0.00070 0.00000 0.00013 0.00006 2.81185 R7 2.53583 0.00001 0.00000 -0.00133 -0.00133 2.53450 R8 2.80653 0.00052 0.00000 0.00932 0.00908 2.81561 R9 2.53365 0.00002 0.00000 -0.00216 -0.00216 2.53149 R10 2.59436 0.00067 0.00000 0.03367 0.03355 2.62791 R11 2.06217 0.00000 0.00000 0.00009 0.00009 2.06227 R12 3.84055 0.01259 0.00000 -0.25153 -0.25153 3.58901 R13 2.05237 0.00000 0.00000 -0.00160 -0.00160 2.05077 R14 2.04002 0.00001 0.00000 -0.00060 -0.00060 2.03942 R15 2.03970 0.00000 0.00000 -0.00025 -0.00025 2.03945 R16 2.04227 0.00000 0.00000 0.00019 0.00019 2.04246 R17 2.04230 0.00001 0.00000 0.00097 0.00097 2.04328 R18 2.74263 -0.00051 0.00000 0.04211 0.04211 2.78473 R19 2.69232 -0.00003 0.00000 0.01084 0.01084 2.70315 A1 2.09598 0.00030 0.00000 -0.00602 -0.00762 2.08837 A2 2.11078 -0.00006 0.00000 -0.01097 -0.01023 2.10055 A3 2.06948 -0.00013 0.00000 0.01498 0.01567 2.08515 A4 2.11421 -0.00056 0.00000 -0.01931 -0.02253 2.09168 A5 2.10273 0.00037 0.00000 -0.01000 -0.01132 2.09141 A6 2.03282 0.00031 0.00000 0.00116 -0.00050 2.03232 A7 2.01764 0.00029 0.00000 -0.00967 -0.01113 2.00651 A8 2.11381 -0.00014 0.00000 0.00804 0.00877 2.12257 A9 2.15167 -0.00015 0.00000 0.00170 0.00242 2.15409 A10 2.02127 0.00084 0.00000 -0.01056 -0.01239 2.00888 A11 2.15854 -0.00045 0.00000 0.00803 0.00893 2.16747 A12 2.10319 -0.00040 0.00000 0.00260 0.00351 2.10671 A13 2.10675 -0.00167 0.00000 -0.02634 -0.02987 2.07688 A14 2.03923 0.00063 0.00000 0.00936 0.00862 2.04785 A15 1.55360 0.00283 0.00000 0.04259 0.04351 1.59711 A16 2.11917 0.00072 0.00000 -0.00169 -0.00242 2.11674 A17 1.66630 0.00312 0.00000 0.05301 0.05385 1.72015 A18 1.66708 -0.00450 0.00000 -0.00486 -0.00522 1.66186 A19 2.06994 0.00095 0.00000 -0.01194 -0.01384 2.05610 A20 2.08112 -0.00014 0.00000 0.01883 0.01969 2.10081 A21 2.12170 -0.00063 0.00000 -0.00922 -0.00836 2.11334 A22 2.15801 0.00000 0.00000 0.00053 0.00053 2.15854 A23 2.15438 0.00001 0.00000 -0.00057 -0.00057 2.15381 A24 1.97073 -0.00001 0.00000 0.00004 0.00004 1.97076 A25 2.15319 0.00001 0.00000 0.00177 0.00176 2.15495 A26 2.15731 0.00000 0.00000 -0.00200 -0.00200 2.15531 A27 1.97269 0.00000 0.00000 0.00023 0.00023 1.97292 A28 2.06965 0.01242 0.00000 0.02562 0.02562 2.09527 A29 2.27832 0.00000 0.00000 -0.03985 -0.03985 2.23847 D1 -0.38621 0.00094 0.00000 -0.11454 -0.11421 -0.50041 D2 3.03995 0.00041 0.00000 0.00245 0.00197 3.04192 D3 2.88347 -0.00003 0.00000 -0.09714 -0.09687 2.78659 D4 0.02643 -0.00055 0.00000 0.01985 0.01931 0.04574 D5 -0.00615 -0.00065 0.00000 -0.00323 -0.00332 -0.00947 D6 -2.99557 -0.00183 0.00000 0.01457 0.01472 -2.98085 D7 3.01037 0.00030 0.00000 -0.02207 -0.02237 2.98800 D8 0.02095 -0.00089 0.00000 -0.00427 -0.00433 0.01662 D9 0.33906 -0.00103 0.00000 0.10431 0.10378 0.44284 D10 -2.79053 -0.00023 0.00000 0.09816 0.09779 -2.69274 D11 -3.07622 -0.00051 0.00000 -0.00978 -0.01013 -3.08634 D12 0.07738 0.00029 0.00000 -0.01593 -0.01611 0.06126 D13 0.06529 0.00087 0.00000 0.01157 0.01146 0.07675 D14 -3.05546 0.00174 0.00000 0.00777 0.00786 -3.04760 D15 -3.08859 0.00005 0.00000 0.01791 0.01761 -3.07098 D16 0.07384 0.00092 0.00000 0.01411 0.01401 0.08785 D17 3.12845 -0.00043 0.00000 0.00640 0.00633 3.13478 D18 -0.00007 -0.00043 0.00000 0.00719 0.00711 0.00704 D19 -0.00020 0.00043 0.00000 -0.00015 -0.00008 -0.00028 D20 -3.12872 0.00043 0.00000 0.00063 0.00070 -3.12802 D21 -0.44899 -0.00021 0.00000 -0.12458 -0.12387 -0.57285 D22 2.89270 0.00145 0.00000 -0.02222 -0.02186 2.87084 D23 1.22269 0.00504 0.00000 -0.03866 -0.03891 1.18378 D24 2.67248 -0.00105 0.00000 -0.12083 -0.12032 2.55216 D25 -0.26902 0.00061 0.00000 -0.01847 -0.01832 -0.28734 D26 -1.93903 0.00419 0.00000 -0.03491 -0.03537 -1.97439 D27 -3.13402 -0.00045 0.00000 0.00142 0.00131 -3.13271 D28 0.00949 -0.00045 0.00000 0.00383 0.00373 0.01322 D29 0.02935 0.00044 0.00000 -0.00241 -0.00231 0.02704 D30 -3.11033 0.00045 0.00000 0.00001 0.00011 -3.11022 D31 0.42931 0.00012 0.00000 0.12303 0.12226 0.55157 D32 -2.86816 0.00138 0.00000 0.10734 0.10664 -2.76152 D33 -2.92163 -0.00164 0.00000 0.01703 0.01719 -2.90444 D34 0.06409 -0.00038 0.00000 0.00133 0.00156 0.06565 D35 -1.17829 -0.00486 0.00000 0.04466 0.04501 -1.13329 D36 1.80742 -0.00360 0.00000 0.02896 0.02938 1.83681 D37 -1.18414 0.00035 0.00000 -0.02652 -0.02680 -1.21094 D38 0.92350 -0.00092 0.00000 -0.04673 -0.04657 0.87693 D39 3.05924 -0.00043 0.00000 -0.04002 -0.03989 3.01935 D40 -1.89800 0.00002 0.00000 0.06122 0.06122 -1.83678 Item Value Threshold Converged? Maximum Force 0.012591 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.193270 0.001800 NO RMS Displacement 0.056464 0.001200 NO Predicted change in Energy= 1.922218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537388 0.429196 1.728643 2 6 0 0.213232 -0.787874 1.141810 3 6 0 -1.038337 -0.920657 0.367011 4 6 0 -1.553784 0.347736 -0.215686 5 6 0 -0.678058 1.536595 -0.016465 6 6 0 0.080117 1.628215 1.145702 7 1 0 -2.568346 -2.238323 -0.334063 8 1 0 1.251514 0.471159 2.553911 9 1 0 0.641721 -1.711542 1.535175 10 6 0 -1.651206 -2.104392 0.218762 11 6 0 -2.722444 0.459428 -0.860902 12 1 0 -0.875980 2.413953 -0.634541 13 1 0 0.445389 2.585849 1.502380 14 1 0 -3.082084 1.385429 -1.286762 15 8 0 0.650652 0.812831 -1.164395 16 16 0 1.426200 -0.367381 -0.743475 17 8 0 2.783459 -0.421412 -0.295021 18 1 0 -1.283622 -3.022120 0.651651 19 1 0 -3.405106 -0.366404 -1.006108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389500 0.000000 3 C 2.481745 1.477962 0.000000 4 C 2.856580 2.500950 1.487966 0.000000 5 C 2.397716 2.745753 2.512955 1.489957 0.000000 6 C 1.409454 2.419756 2.890337 2.482466 1.390632 7 H 4.584321 3.466869 2.137446 2.780477 4.233682 8 H 1.092156 2.158060 3.458772 3.944058 3.386035 9 H 2.151994 1.091559 2.193788 3.482296 3.834032 10 C 3.672704 2.461984 1.341199 2.492222 3.776127 11 C 4.163312 3.766273 2.499724 1.339607 2.460260 12 H 3.394334 3.820144 3.485554 2.214522 1.091305 13 H 2.170440 3.400870 3.973171 3.457974 2.161008 14 H 4.807039 4.634686 3.497127 2.135348 2.723205 15 O 2.920560 2.841157 2.864065 2.444566 1.899223 16 S 2.745157 2.280878 2.759210 3.109705 2.929432 17 O 3.140635 2.967295 3.910711 4.405628 3.986663 18 H 4.048157 2.733621 2.134790 3.490156 4.647039 19 H 4.863651 4.228896 2.791818 2.135921 3.469523 6 7 8 9 10 6 C 0.000000 7 H 4.914690 0.000000 8 H 2.166564 5.502093 0.000000 9 H 3.408969 3.751811 2.484725 0.000000 10 C 4.217707 1.079213 4.529036 2.672974 0.000000 11 C 3.639626 2.753029 5.239602 4.666038 2.981007 12 H 2.168126 4.959643 4.297313 4.902121 4.663104 13 H 1.085221 5.977270 2.495489 4.301999 5.295446 14 H 3.996917 3.781949 5.862314 5.605469 4.061141 15 O 2.515335 4.512310 3.782007 3.695973 3.965081 16 S 3.059956 4.429949 3.406820 2.759424 3.662450 17 O 3.685744 5.651947 3.355586 3.098564 4.771021 18 H 4.871292 1.799024 4.716832 2.491019 1.079229 19 H 4.555829 2.157751 5.921094 4.964305 2.756279 11 12 13 14 15 11 C 0.000000 12 H 2.698303 0.000000 13 H 4.487976 2.518331 0.000000 14 H 1.080821 2.519950 4.654394 0.000000 15 O 3.405111 2.274850 3.208958 3.778381 0.000000 16 S 4.231862 3.612162 3.837632 4.867456 1.473618 17 O 5.604558 4.641773 4.211987 6.217139 2.613050 18 H 4.059458 5.601013 5.929800 5.139883 4.663291 19 H 1.081255 3.776894 5.462108 1.803338 4.226680 16 17 18 19 16 S 0.000000 17 O 1.430447 0.000000 18 H 4.041924 4.919453 0.000000 19 H 4.838440 6.229527 3.781757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570052 -0.340634 1.729904 2 6 0 -0.209678 0.843259 1.098050 3 6 0 1.057673 0.916798 0.341223 4 6 0 1.555703 -0.385763 -0.177758 5 6 0 0.651280 -1.546583 0.055665 6 6 0 -0.128678 -1.572701 1.206682 7 1 0 2.627581 2.171250 -0.387070 8 1 0 -1.299082 -0.332460 2.543078 9 1 0 -0.624928 1.791589 1.444083 10 6 0 1.698347 2.080136 0.154152 11 6 0 2.732673 -0.549164 -0.796295 12 1 0 0.840934 -2.453467 -0.520997 13 1 0 -0.520589 -2.506429 1.596889 14 1 0 3.079613 -1.499783 -1.175942 15 8 0 -0.641494 -0.845090 -1.145873 16 16 0 -1.398627 0.367879 -0.789494 17 8 0 -2.761961 0.469194 -0.368501 18 1 0 1.343167 3.022956 0.541027 19 1 0 3.435360 0.255356 -0.963899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5734025 0.9440679 0.8594426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2228983044 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.021039 0.004852 0.007571 Ang= 2.62 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) = 0.626672776156E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605508 0.006012741 0.000790089 2 6 0.001017761 -0.003503037 -0.003425418 3 6 -0.000644105 -0.000175038 0.000011885 4 6 -0.001487207 -0.000420101 -0.000329218 5 6 0.000249827 -0.001881504 -0.005945513 6 6 0.004379140 -0.001565392 0.004606170 7 1 0.000020326 -0.000005111 -0.000056644 8 1 -0.000330211 0.000036769 0.000202987 9 1 -0.000147051 -0.000229905 0.000421487 10 6 0.000064430 0.000178959 -0.000059168 11 6 0.000128961 -0.000115091 0.000152044 12 1 -0.000543292 0.000565292 0.000106942 13 1 -0.000288390 0.000005666 0.000368118 14 1 -0.000002320 -0.000003011 0.000029363 15 8 -0.004250383 0.005657661 -0.000059950 16 16 0.000749641 -0.004454511 0.002801279 17 8 0.000435116 -0.000095086 0.000434953 18 1 0.000008330 0.000000129 0.000009529 19 1 0.000033918 -0.000009431 -0.000058936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006012741 RMS 0.001995570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006917341 RMS 0.001418480 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04541 0.00208 0.00762 0.01072 0.01270 Eigenvalues --- 0.01709 0.01825 0.01938 0.01984 0.02087 Eigenvalues --- 0.02356 0.02857 0.04000 0.04412 0.04514 Eigenvalues --- 0.04684 0.06902 0.07832 0.08527 0.08577 Eigenvalues --- 0.08785 0.10159 0.10476 0.10685 0.10800 Eigenvalues --- 0.10921 0.13798 0.14060 0.14862 0.15582 Eigenvalues --- 0.17925 0.19262 0.25992 0.26326 0.26850 Eigenvalues --- 0.26932 0.27261 0.27926 0.27945 0.28091 Eigenvalues --- 0.30911 0.36955 0.37781 0.39120 0.45894 Eigenvalues --- 0.49697 0.57084 0.60734 0.73571 0.75609 Eigenvalues --- 0.77171 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D3 1 0.76915 0.20697 -0.19846 -0.17883 0.17571 D21 R18 D10 D32 D24 1 0.17127 -0.17010 -0.16126 -0.15336 0.14050 RFO step: Lambda0=9.713007135D-04 Lambda=-5.15219121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02105318 RMS(Int)= 0.00024216 Iteration 2 RMS(Cart)= 0.00033766 RMS(Int)= 0.00009001 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62577 0.00447 0.00000 -0.00459 -0.00457 2.62120 R2 2.66348 -0.00279 0.00000 0.00684 0.00685 2.67033 R3 2.06388 -0.00006 0.00000 -0.00043 -0.00043 2.06344 R4 2.79294 0.00101 0.00000 -0.00023 -0.00022 2.79273 R5 2.06275 0.00029 0.00000 0.00027 0.00027 2.06302 R6 2.81185 0.00017 0.00000 0.00012 0.00011 2.81196 R7 2.53450 -0.00018 0.00000 0.00044 0.00044 2.53494 R8 2.81561 0.00083 0.00000 -0.00305 -0.00307 2.81254 R9 2.53149 -0.00021 0.00000 0.00051 0.00051 2.53200 R10 2.62791 0.00491 0.00000 -0.00566 -0.00567 2.62224 R11 2.06227 0.00049 0.00000 0.00060 0.00060 2.06287 R12 3.58901 -0.00449 0.00000 0.10429 0.10429 3.69331 R13 2.05077 0.00003 0.00000 0.00045 0.00045 2.05122 R14 2.03942 0.00001 0.00000 0.00021 0.00021 2.03962 R15 2.03945 0.00001 0.00000 0.00013 0.00013 2.03958 R16 2.04246 -0.00001 0.00000 0.00001 0.00001 2.04247 R17 2.04328 -0.00001 0.00000 -0.00020 -0.00020 2.04307 R18 2.78473 0.00519 0.00000 -0.00649 -0.00649 2.77825 R19 2.70315 0.00055 0.00000 -0.00207 -0.00207 2.70108 A1 2.08837 -0.00022 0.00000 0.00365 0.00341 2.09178 A2 2.10055 0.00013 0.00000 0.00109 0.00117 2.10173 A3 2.08515 0.00007 0.00000 -0.00321 -0.00312 2.08203 A4 2.09168 0.00009 0.00000 0.00814 0.00779 2.09947 A5 2.09141 -0.00014 0.00000 0.00211 0.00205 2.09346 A6 2.03232 -0.00010 0.00000 0.00098 0.00091 2.03323 A7 2.00651 0.00040 0.00000 0.00531 0.00509 2.01159 A8 2.12257 -0.00012 0.00000 -0.00330 -0.00319 2.11939 A9 2.15409 -0.00028 0.00000 -0.00201 -0.00190 2.15219 A10 2.00888 -0.00069 0.00000 0.00424 0.00399 2.01287 A11 2.16747 0.00022 0.00000 -0.00316 -0.00304 2.16443 A12 2.10671 0.00047 0.00000 -0.00113 -0.00101 2.10570 A13 2.07688 0.00077 0.00000 0.01200 0.01161 2.08849 A14 2.04785 -0.00017 0.00000 -0.00255 -0.00257 2.04528 A15 1.59711 -0.00098 0.00000 -0.00972 -0.00957 1.58754 A16 2.11674 -0.00048 0.00000 -0.00097 -0.00101 2.11573 A17 1.72015 -0.00151 0.00000 -0.02353 -0.02344 1.69671 A18 1.66186 0.00210 0.00000 0.00597 0.00591 1.66777 A19 2.05610 -0.00043 0.00000 0.00553 0.00524 2.06134 A20 2.10081 -0.00005 0.00000 -0.00467 -0.00459 2.09622 A21 2.11334 0.00046 0.00000 0.00172 0.00180 2.11515 A22 2.15854 0.00000 0.00000 -0.00004 -0.00004 2.15849 A23 2.15381 -0.00001 0.00000 0.00012 0.00012 2.15393 A24 1.97076 0.00001 0.00000 -0.00007 -0.00007 1.97069 A25 2.15495 -0.00001 0.00000 -0.00053 -0.00053 2.15442 A26 2.15531 0.00001 0.00000 0.00058 0.00058 2.15590 A27 1.97292 0.00000 0.00000 -0.00005 -0.00005 1.97287 A28 2.09527 -0.00692 0.00000 -0.01791 -0.01791 2.07736 A29 2.23847 0.00030 0.00000 0.00838 0.00838 2.24685 D1 -0.50041 -0.00036 0.00000 0.03783 0.03786 -0.46255 D2 3.04192 0.00011 0.00000 0.00587 0.00586 3.04778 D3 2.78659 -0.00023 0.00000 0.02600 0.02602 2.81261 D4 0.04574 0.00024 0.00000 -0.00596 -0.00599 0.03975 D5 -0.00947 0.00042 0.00000 0.00616 0.00615 -0.00332 D6 -2.98085 0.00052 0.00000 -0.01088 -0.01085 -2.99171 D7 2.98800 0.00029 0.00000 0.01824 0.01821 3.00621 D8 0.01662 0.00039 0.00000 0.00120 0.00121 0.01783 D9 0.44284 0.00045 0.00000 -0.03904 -0.03910 0.40375 D10 -2.69274 0.00012 0.00000 -0.03903 -0.03907 -2.73180 D11 -3.08634 -0.00002 0.00000 -0.00795 -0.00797 -3.09431 D12 0.06126 -0.00035 0.00000 -0.00794 -0.00794 0.05332 D13 0.07675 -0.00033 0.00000 0.00063 0.00063 0.07738 D14 -3.04760 -0.00066 0.00000 0.00374 0.00375 -3.04385 D15 -3.07098 0.00001 0.00000 0.00061 0.00059 -3.07038 D16 0.08785 -0.00033 0.00000 0.00372 0.00372 0.09157 D17 3.13478 0.00023 0.00000 0.00049 0.00048 3.13527 D18 0.00704 0.00018 0.00000 -0.00035 -0.00036 0.00669 D19 -0.00028 -0.00013 0.00000 0.00048 0.00049 0.00021 D20 -3.12802 -0.00018 0.00000 -0.00036 -0.00035 -3.12837 D21 -0.57285 0.00007 0.00000 0.04070 0.04079 -0.53206 D22 2.87084 -0.00027 0.00000 0.01109 0.01112 2.88195 D23 1.18378 -0.00212 0.00000 0.00966 0.00964 1.19343 D24 2.55216 0.00039 0.00000 0.03769 0.03776 2.58991 D25 -0.28734 0.00004 0.00000 0.00808 0.00808 -0.27926 D26 -1.97439 -0.00180 0.00000 0.00665 0.00661 -1.96779 D27 -3.13271 0.00015 0.00000 -0.00147 -0.00148 -3.13418 D28 0.01322 0.00011 0.00000 -0.00284 -0.00285 0.01037 D29 0.02704 -0.00019 0.00000 0.00176 0.00176 0.02880 D30 -3.11022 -0.00023 0.00000 0.00038 0.00039 -3.10983 D31 0.55157 -0.00005 0.00000 -0.04493 -0.04504 0.50653 D32 -2.76152 -0.00020 0.00000 -0.02841 -0.02849 -2.79001 D33 -2.90444 0.00038 0.00000 -0.01427 -0.01428 -2.91873 D34 0.06565 0.00023 0.00000 0.00225 0.00226 0.06792 D35 -1.13329 0.00179 0.00000 -0.02267 -0.02261 -1.15590 D36 1.83681 0.00164 0.00000 -0.00615 -0.00606 1.83074 D37 -1.21094 0.00041 0.00000 0.02037 0.02034 -1.19060 D38 0.87693 0.00085 0.00000 0.02803 0.02804 0.90497 D39 3.01935 0.00053 0.00000 0.02361 0.02363 3.04298 D40 -1.83678 0.00056 0.00000 -0.02181 -0.02181 -1.85859 Item Value Threshold Converged? Maximum Force 0.006917 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.087149 0.001800 NO RMS Displacement 0.021085 0.001200 NO Predicted change in Energy= 2.365069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544413 0.434935 1.731103 2 6 0 0.201012 -0.784350 1.165938 3 6 0 -1.039505 -0.915662 0.373533 4 6 0 -1.557991 0.351702 -0.208860 5 6 0 -0.698988 1.548395 0.003683 6 6 0 0.086505 1.636054 1.144226 7 1 0 -2.551705 -2.238964 -0.355842 8 1 0 1.265395 0.481340 2.549842 9 1 0 0.624453 -1.708299 1.564473 10 6 0 -1.642740 -2.102583 0.209948 11 6 0 -2.722240 0.454320 -0.864038 12 1 0 -0.908959 2.427992 -0.607758 13 1 0 0.462795 2.591678 1.495523 14 1 0 -3.086913 1.378651 -1.289259 15 8 0 0.671127 0.816227 -1.182253 16 16 0 1.420027 -0.375289 -0.756947 17 8 0 2.773664 -0.467529 -0.307283 18 1 0 -1.274590 -3.020833 0.641423 19 1 0 -3.395058 -0.377500 -1.019824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387080 0.000000 3 C 2.485137 1.477847 0.000000 4 C 2.861903 2.504950 1.488026 0.000000 5 C 2.402044 2.757269 2.514819 1.488332 0.000000 6 C 1.413078 2.423208 2.893635 2.486919 1.387631 7 H 4.592496 3.465424 2.137724 2.778601 4.231537 8 H 1.091926 2.156403 3.464174 3.949525 3.388264 9 H 2.151191 1.091702 2.194395 3.485882 3.846247 10 C 3.679205 2.459893 1.341430 2.491205 3.776619 11 C 4.172068 3.768356 2.498005 1.339874 2.458351 12 H 3.399240 3.833689 3.487119 2.211638 1.091623 13 H 2.171106 3.402164 3.977085 3.464966 2.159575 14 H 4.816608 4.638644 3.495802 2.135296 2.720790 15 O 2.940932 2.880426 2.888974 2.476337 1.954413 16 S 2.759267 2.313183 2.760305 3.114082 2.961308 17 O 3.152621 2.981492 3.899307 4.409543 4.027402 18 H 4.054443 2.730270 2.135128 3.489597 4.649287 19 H 4.873098 4.227860 2.789210 2.136402 3.467770 6 7 8 9 10 6 C 0.000000 7 H 4.922003 0.000000 8 H 2.167695 5.514825 0.000000 9 H 3.413311 3.749292 2.485211 0.000000 10 C 4.223810 1.079322 4.539714 2.670273 0.000000 11 C 3.649475 2.746110 5.249432 4.666362 2.975991 12 H 2.165078 4.954044 4.299734 4.917199 4.661887 13 H 1.085459 5.987475 2.491844 4.303567 5.303025 14 H 4.007329 3.774236 5.872516 5.607788 4.056138 15 O 2.535036 4.517055 3.793921 3.730940 3.976387 16 S 3.072172 4.405545 3.419442 2.792642 3.646776 17 O 3.708473 5.612477 3.367254 3.108391 4.737674 18 H 4.877703 1.799132 4.728509 2.486188 1.079299 19 H 4.567143 2.148759 5.932954 4.960452 2.749340 11 12 13 14 15 11 C 0.000000 12 H 2.692406 0.000000 13 H 4.503362 2.516404 0.000000 14 H 1.080828 2.511781 4.671924 0.000000 15 O 3.427415 2.329057 3.219645 3.801399 0.000000 16 S 4.225884 3.647577 3.846142 4.865405 1.470185 17 O 5.600423 4.694257 4.236623 6.222461 2.614243 18 H 4.054477 5.602128 5.937026 5.134930 4.672754 19 H 1.081147 3.771110 5.479600 1.803224 4.240899 16 17 18 19 16 S 0.000000 17 O 1.429349 0.000000 18 H 4.026823 4.879320 0.000000 19 H 4.822256 6.210391 3.774034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567553 -0.387054 1.730096 2 6 0 -0.203319 0.814655 1.140842 3 6 0 1.049202 0.913895 0.362785 4 6 0 1.561802 -0.372445 -0.182002 5 6 0 0.687081 -1.554610 0.047087 6 6 0 -0.114744 -1.606642 1.178409 7 1 0 2.585417 2.203375 -0.376911 8 1 0 -1.300056 -0.406239 2.539648 9 1 0 -0.622108 1.752290 1.511343 10 6 0 1.667422 2.090153 0.179328 11 6 0 2.733668 -0.502963 -0.818365 12 1 0 0.895806 -2.450773 -0.540251 13 1 0 -0.506100 -2.549564 1.547137 14 1 0 3.094056 -1.441003 -1.216346 15 8 0 -0.658780 -0.836744 -1.174820 16 16 0 -1.400445 0.372426 -0.788442 17 8 0 -2.758991 0.489631 -0.359891 18 1 0 1.303407 3.022300 0.583657 19 1 0 3.417510 0.317772 -0.984600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5556706 0.9414275 0.8583018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6320689261 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009779 -0.000971 -0.003610 Ang= -1.20 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) = 0.642951788160E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011620 -0.001000231 -0.000064533 2 6 -0.000491818 0.000474134 0.000637443 3 6 0.000133671 0.000054013 -0.000004674 4 6 0.000498997 0.000034352 -0.000024796 5 6 -0.000545673 0.000536232 0.001367791 6 6 -0.000694445 0.000295801 -0.000851679 7 1 0.000000861 -0.000002277 0.000008980 8 1 0.000098163 0.000014603 -0.000056737 9 1 0.000062469 0.000040050 -0.000108588 10 6 -0.000006228 -0.000040004 -0.000020073 11 6 -0.000002524 0.000028522 -0.000077991 12 1 0.000166474 -0.000158457 -0.000059320 13 1 0.000108296 0.000002078 -0.000105013 14 1 -0.000000804 0.000002957 -0.000011948 15 8 0.000667456 -0.001023011 -0.000153404 16 16 0.000010099 0.000751709 -0.000320561 17 8 0.000017783 -0.000009059 -0.000164913 18 1 -0.000001377 0.000000930 -0.000004392 19 1 -0.000009779 -0.000002340 0.000014408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367791 RMS 0.000379999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001508697 RMS 0.000275498 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05838 0.00199 0.00809 0.01073 0.01330 Eigenvalues --- 0.01709 0.01826 0.01937 0.01989 0.02113 Eigenvalues --- 0.02427 0.02861 0.04015 0.04413 0.04524 Eigenvalues --- 0.04698 0.06905 0.07880 0.08527 0.08580 Eigenvalues --- 0.08804 0.10177 0.10489 0.10688 0.10802 Eigenvalues --- 0.10935 0.13820 0.14068 0.14863 0.15592 Eigenvalues --- 0.17929 0.19275 0.25993 0.26333 0.26850 Eigenvalues --- 0.26932 0.27264 0.27933 0.27946 0.28092 Eigenvalues --- 0.31329 0.36977 0.37801 0.39124 0.45898 Eigenvalues --- 0.49697 0.57115 0.60765 0.73564 0.75609 Eigenvalues --- 0.77171 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.76394 0.20528 -0.19880 -0.18199 -0.17784 D3 D21 D10 D32 D24 1 0.17326 0.17213 -0.16589 -0.15298 0.14225 RFO step: Lambda0=3.871334216D-05 Lambda=-1.74398051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479954 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62120 -0.00060 0.00000 0.00167 0.00167 2.62287 R2 2.67033 0.00057 0.00000 -0.00182 -0.00182 2.66851 R3 2.06344 0.00002 0.00000 0.00007 0.00007 2.06351 R4 2.79273 -0.00027 0.00000 -0.00003 -0.00003 2.79270 R5 2.06302 -0.00005 0.00000 0.00001 0.00001 2.06303 R6 2.81196 -0.00010 0.00000 -0.00007 -0.00007 2.81189 R7 2.53494 0.00004 0.00000 -0.00007 -0.00007 2.53486 R8 2.81254 -0.00022 0.00000 0.00042 0.00042 2.81296 R9 2.53200 0.00005 0.00000 -0.00003 -0.00003 2.53196 R10 2.62224 -0.00084 0.00000 0.00163 0.00163 2.62387 R11 2.06287 -0.00013 0.00000 -0.00012 -0.00012 2.06274 R12 3.69331 0.00098 0.00000 -0.02005 -0.02005 3.67326 R13 2.05122 0.00001 0.00000 -0.00006 -0.00006 2.05116 R14 2.03962 -0.00001 0.00000 -0.00004 -0.00004 2.03959 R15 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R16 2.04247 0.00001 0.00000 0.00000 0.00000 2.04247 R17 2.04307 0.00001 0.00000 0.00005 0.00005 2.04312 R18 2.77825 -0.00073 0.00000 0.00229 0.00229 2.78053 R19 2.70108 -0.00003 0.00000 0.00059 0.00059 2.70167 A1 2.09178 0.00001 0.00000 -0.00074 -0.00074 2.09103 A2 2.10173 0.00001 0.00000 -0.00029 -0.00029 2.10143 A3 2.08203 -0.00002 0.00000 0.00076 0.00076 2.08279 A4 2.09947 0.00006 0.00000 -0.00108 -0.00109 2.09838 A5 2.09346 0.00000 0.00000 -0.00073 -0.00073 2.09273 A6 2.03323 0.00000 0.00000 -0.00014 -0.00014 2.03308 A7 2.01159 -0.00012 0.00000 -0.00081 -0.00081 2.01078 A8 2.11939 0.00005 0.00000 0.00051 0.00051 2.11989 A9 2.15219 0.00007 0.00000 0.00031 0.00031 2.15250 A10 2.01287 0.00021 0.00000 -0.00060 -0.00061 2.01227 A11 2.16443 -0.00007 0.00000 0.00052 0.00052 2.16495 A12 2.10570 -0.00014 0.00000 0.00012 0.00012 2.10582 A13 2.08849 -0.00006 0.00000 -0.00087 -0.00088 2.08762 A14 2.04528 -0.00004 0.00000 0.00043 0.00043 2.04571 A15 1.58754 0.00012 0.00000 -0.00096 -0.00096 1.58658 A16 2.11573 0.00012 0.00000 -0.00019 -0.00019 2.11554 A17 1.69671 0.00022 0.00000 0.00377 0.00377 1.70048 A18 1.66777 -0.00041 0.00000 -0.00063 -0.00063 1.66714 A19 2.06134 0.00001 0.00000 -0.00082 -0.00083 2.06051 A20 2.09622 0.00005 0.00000 0.00102 0.00103 2.09725 A21 2.11515 -0.00005 0.00000 -0.00059 -0.00059 2.11455 A22 2.15849 0.00000 0.00000 0.00002 0.00002 2.15851 A23 2.15393 0.00000 0.00000 -0.00001 -0.00001 2.15393 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15442 0.00001 0.00000 0.00011 0.00011 2.15453 A26 2.15590 -0.00001 0.00000 -0.00012 -0.00012 2.15577 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A28 2.07736 0.00151 0.00000 0.00349 0.00349 2.08085 A29 2.24685 -0.00003 0.00000 -0.00189 -0.00189 2.24496 D1 -0.46255 0.00016 0.00000 -0.00665 -0.00664 -0.46919 D2 3.04778 -0.00004 0.00000 -0.00057 -0.00057 3.04721 D3 2.81261 0.00014 0.00000 -0.00437 -0.00436 2.80825 D4 0.03975 -0.00006 0.00000 0.00172 0.00172 0.04147 D5 -0.00332 -0.00008 0.00000 -0.00066 -0.00066 -0.00398 D6 -2.99171 -0.00010 0.00000 0.00223 0.00223 -2.98947 D7 3.00621 -0.00005 0.00000 -0.00299 -0.00299 3.00322 D8 0.01783 -0.00008 0.00000 -0.00010 -0.00010 0.01773 D9 0.40375 -0.00015 0.00000 0.00854 0.00854 0.41229 D10 -2.73180 -0.00011 0.00000 0.00758 0.00758 -2.72422 D11 -3.09431 0.00004 0.00000 0.00255 0.00255 -3.09176 D12 0.05332 0.00008 0.00000 0.00159 0.00159 0.05491 D13 0.07738 0.00002 0.00000 -0.00357 -0.00357 0.07380 D14 -3.04385 0.00009 0.00000 -0.00551 -0.00551 -3.04936 D15 -3.07038 -0.00001 0.00000 -0.00259 -0.00260 -3.07298 D16 0.09157 0.00005 0.00000 -0.00453 -0.00453 0.08704 D17 3.13527 -0.00003 0.00000 0.00041 0.00041 3.13568 D18 0.00669 -0.00002 0.00000 0.00065 0.00065 0.00734 D19 0.00021 0.00001 0.00000 -0.00062 -0.00062 -0.00041 D20 -3.12837 0.00002 0.00000 -0.00038 -0.00038 -3.12875 D21 -0.53206 0.00009 0.00000 -0.00327 -0.00327 -0.53532 D22 2.88195 0.00000 0.00000 -0.00074 -0.00074 2.88122 D23 1.19343 0.00041 0.00000 0.00044 0.00044 1.19387 D24 2.58991 0.00003 0.00000 -0.00139 -0.00139 2.58852 D25 -0.27926 -0.00006 0.00000 0.00114 0.00114 -0.27812 D26 -1.96779 0.00035 0.00000 0.00231 0.00231 -1.96547 D27 -3.13418 -0.00002 0.00000 0.00071 0.00071 -3.13348 D28 0.01037 -0.00002 0.00000 0.00081 0.00081 0.01117 D29 0.02880 0.00004 0.00000 -0.00132 -0.00132 0.02748 D30 -3.10983 0.00004 0.00000 -0.00122 -0.00122 -3.11105 D31 0.50653 -0.00011 0.00000 0.00559 0.00559 0.51213 D32 -2.79001 -0.00008 0.00000 0.00282 0.00282 -2.78719 D33 -2.91873 -0.00005 0.00000 0.00305 0.00305 -2.91567 D34 0.06792 -0.00002 0.00000 0.00028 0.00028 0.06820 D35 -1.15590 -0.00038 0.00000 0.00467 0.00467 -1.15123 D36 1.83074 -0.00034 0.00000 0.00190 0.00190 1.83264 D37 -1.19060 -0.00025 0.00000 -0.00785 -0.00785 -1.19845 D38 0.90497 -0.00027 0.00000 -0.00853 -0.00854 0.89644 D39 3.04298 -0.00019 0.00000 -0.00813 -0.00813 3.03485 D40 -1.85859 -0.00034 0.00000 0.00331 0.00331 -1.85528 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.023657 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy= 1.064969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544661 0.433457 1.730492 2 6 0 0.203350 -0.785464 1.161123 3 6 0 -1.040156 -0.916501 0.373397 4 6 0 -1.557574 0.350956 -0.209651 5 6 0 -0.696592 1.546609 0.002287 6 6 0 0.086397 1.634273 1.145596 7 1 0 -2.556823 -2.238308 -0.349261 8 1 0 1.265748 0.478347 2.549273 9 1 0 0.627840 -1.709564 1.558204 10 6 0 -1.645869 -2.102612 0.213450 11 6 0 -2.720807 0.454527 -0.866443 12 1 0 -0.904551 2.426235 -0.609685 13 1 0 0.461536 2.590140 1.497369 14 1 0 -3.084051 1.379023 -1.292534 15 8 0 0.663296 0.814799 -1.178194 16 16 0 1.420206 -0.373087 -0.752733 17 8 0 2.776345 -0.455011 -0.307633 18 1 0 -1.278013 -3.020797 0.645274 19 1 0 -3.394240 -0.376739 -1.022704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387963 0.000000 3 C 2.485103 1.477833 0.000000 4 C 2.861879 2.504261 1.487989 0.000000 5 C 2.401356 2.755242 2.514492 1.488554 0.000000 6 C 1.412116 2.422611 2.893417 2.487214 1.388493 7 H 4.591612 3.465627 2.137683 2.778899 4.231979 8 H 1.091963 2.157051 3.463702 3.949561 3.388082 9 H 2.151544 1.091708 2.194294 3.485267 3.844173 10 C 3.678517 2.460198 1.341392 2.491347 3.776577 11 C 4.172265 3.768195 2.498301 1.339856 2.458614 12 H 3.398207 3.831215 3.486935 2.212068 1.091557 13 H 2.170838 3.402120 3.976798 3.464774 2.159974 14 H 4.816673 4.638151 3.496035 2.135344 2.721141 15 O 2.935975 2.871374 2.882113 2.466878 1.943805 16 S 2.753815 2.305133 2.759863 3.112290 2.955693 17 O 3.150197 2.981064 3.904158 4.409312 4.020426 18 H 4.053604 2.730797 2.135077 3.489666 4.648944 19 H 4.873546 4.228334 2.789651 2.136338 3.468022 6 7 8 9 10 6 C 0.000000 7 H 4.921188 0.000000 8 H 2.167335 5.513053 0.000000 9 H 3.412427 3.749675 2.485177 0.000000 10 C 4.223027 1.079302 4.538164 2.670693 0.000000 11 C 3.649726 2.746950 5.249791 4.666437 2.976680 12 H 2.165685 4.955379 4.299242 4.914549 4.662355 13 H 1.085428 5.986188 2.492575 4.303349 5.302030 14 H 4.007665 3.775291 5.872942 5.607514 4.056864 15 O 2.530681 4.514173 3.790799 3.723109 3.972430 16 S 3.067930 4.411190 3.413509 2.784681 3.650422 17 O 3.703079 5.623571 3.363774 3.109876 4.747851 18 H 4.876640 1.799095 4.726514 2.486975 1.079283 19 H 4.567333 2.149473 5.933437 4.961313 2.750185 11 12 13 14 15 11 C 0.000000 12 H 2.693017 0.000000 13 H 4.502861 2.516492 0.000000 14 H 1.080829 2.512599 4.671355 0.000000 15 O 3.417475 2.319067 3.217324 3.791310 0.000000 16 S 4.224437 3.641588 3.842228 4.863086 1.471395 17 O 5.599840 4.684208 4.229576 6.219160 2.614434 18 H 4.055221 5.602191 5.935883 5.135688 4.669637 19 H 1.081172 3.771710 5.479064 1.803254 4.231729 16 17 18 19 16 S 0.000000 17 O 1.429663 0.000000 18 H 4.030531 4.891739 0.000000 19 H 4.822010 6.212372 3.775130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571460 -0.375548 1.729590 2 6 0 -0.204708 0.822010 1.131437 3 6 0 1.052061 0.913790 0.359364 4 6 0 1.560279 -0.376580 -0.179870 5 6 0 0.679593 -1.553952 0.052468 6 6 0 -0.121424 -1.598560 1.185734 7 1 0 2.597640 2.193888 -0.376996 8 1 0 -1.305174 -0.387436 2.538235 9 1 0 -0.622064 1.762665 1.495868 10 6 0 1.676626 2.086564 0.175371 11 6 0 2.731565 -0.514494 -0.815702 12 1 0 0.884275 -2.453300 -0.531292 13 1 0 -0.515086 -2.538899 1.558491 14 1 0 3.088114 -1.455533 -1.210051 15 8 0 -0.652251 -0.837478 -1.168692 16 16 0 -1.398687 0.372147 -0.788374 17 8 0 -2.760001 0.485048 -0.366455 18 1 0 1.315295 3.021520 0.575558 19 1 0 3.418814 0.302794 -0.985002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593660 0.9419803 0.8587789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7583800906 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002288 0.000564 0.001118 Ang= 0.30 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) = 0.644074852255E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000668 0.000051791 0.000030991 2 6 0.000009698 -0.000029575 -0.000001493 3 6 -0.000008439 0.000004406 -0.000018734 4 6 0.000031120 0.000001929 0.000036685 5 6 -0.000054682 0.000008197 -0.000006485 6 6 0.000001317 -0.000015889 0.000012726 7 1 -0.000000423 -0.000000694 -0.000000229 8 1 0.000006772 0.000004047 -0.000002477 9 1 -0.000001151 -0.000004241 0.000001401 10 6 0.000002125 -0.000002516 -0.000002784 11 6 0.000002871 -0.000002216 -0.000013857 12 1 0.000007659 -0.000016287 -0.000003886 13 1 0.000012397 0.000001874 -0.000008183 14 1 -0.000000550 0.000000084 -0.000000090 15 8 0.000004861 0.000056650 0.000002330 16 16 0.000000503 -0.000054492 -0.000049943 17 8 -0.000014489 -0.000002413 0.000025495 18 1 0.000000114 -0.000000481 -0.000000201 19 1 -0.000000372 -0.000000173 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056650 RMS 0.000019348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060954 RMS 0.000016418 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05733 0.00167 0.00858 0.01073 0.01357 Eigenvalues --- 0.01706 0.01825 0.01936 0.01988 0.02123 Eigenvalues --- 0.02452 0.02861 0.04008 0.04415 0.04531 Eigenvalues --- 0.04803 0.06911 0.07911 0.08527 0.08582 Eigenvalues --- 0.08814 0.10184 0.10489 0.10688 0.10802 Eigenvalues --- 0.10933 0.13821 0.14086 0.14863 0.15595 Eigenvalues --- 0.17931 0.19315 0.25993 0.26340 0.26850 Eigenvalues --- 0.26932 0.27266 0.27934 0.27946 0.28092 Eigenvalues --- 0.31823 0.36985 0.37803 0.39125 0.45900 Eigenvalues --- 0.49694 0.57111 0.60816 0.73545 0.75608 Eigenvalues --- 0.77170 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.76819 0.20462 -0.20030 -0.18420 -0.17608 D21 D10 D3 D32 D24 1 0.17227 -0.16867 0.16787 -0.14747 0.14057 RFO step: Lambda0=1.456643278D-10 Lambda=-3.38940395D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120150 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62287 0.00004 0.00000 0.00006 0.00006 2.62293 R2 2.66851 -0.00002 0.00000 -0.00003 -0.00003 2.66848 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.79270 0.00002 0.00000 -0.00001 -0.00001 2.79269 R5 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R6 2.81189 0.00001 0.00000 -0.00003 -0.00003 2.81186 R7 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81296 -0.00002 0.00000 -0.00004 -0.00004 2.81292 R9 2.53196 0.00001 0.00000 0.00003 0.00003 2.53199 R10 2.62387 0.00002 0.00000 0.00002 0.00002 2.62390 R11 2.06274 -0.00001 0.00000 -0.00004 -0.00004 2.06270 R12 3.67326 0.00001 0.00000 -0.00024 -0.00024 3.67302 R13 2.05116 0.00000 0.00000 0.00002 0.00002 2.05119 R14 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78053 0.00003 0.00000 0.00009 0.00009 2.78062 R19 2.70167 -0.00001 0.00000 0.00002 0.00002 2.70169 A1 2.09103 -0.00002 0.00000 -0.00005 -0.00005 2.09098 A2 2.10143 0.00001 0.00000 0.00001 0.00001 2.10145 A3 2.08279 0.00001 0.00000 0.00000 0.00000 2.08279 A4 2.09838 0.00000 0.00000 -0.00008 -0.00008 2.09829 A5 2.09273 0.00001 0.00000 0.00002 0.00002 2.09275 A6 2.03308 0.00000 0.00000 0.00003 0.00003 2.03312 A7 2.01078 0.00000 0.00000 -0.00004 -0.00004 2.01074 A8 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A9 2.15250 0.00000 0.00000 0.00004 0.00004 2.15254 A10 2.01227 0.00000 0.00000 0.00009 0.00009 2.01236 A11 2.16495 0.00000 0.00000 -0.00003 -0.00003 2.16492 A12 2.10582 0.00000 0.00000 -0.00005 -0.00005 2.10577 A13 2.08762 0.00000 0.00000 0.00005 0.00005 2.08767 A14 2.04571 0.00002 0.00000 0.00003 0.00003 2.04574 A15 1.58658 -0.00003 0.00000 0.00016 0.00016 1.58673 A16 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A17 1.70048 0.00003 0.00000 -0.00012 -0.00012 1.70036 A18 1.66714 -0.00001 0.00000 -0.00043 -0.00043 1.66671 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A20 2.09725 -0.00001 0.00000 -0.00002 -0.00002 2.09723 A21 2.11455 -0.00001 0.00000 -0.00008 -0.00008 2.11448 A22 2.15851 0.00000 0.00000 0.00002 0.00002 2.15854 A23 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15390 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.08085 -0.00002 0.00000 0.00001 0.00001 2.08086 A29 2.24496 0.00002 0.00000 -0.00003 -0.00003 2.24493 D1 -0.46919 0.00000 0.00000 -0.00020 -0.00020 -0.46940 D2 3.04721 0.00000 0.00000 -0.00012 -0.00012 3.04709 D3 2.80825 0.00001 0.00000 0.00009 0.00009 2.80833 D4 0.04147 0.00001 0.00000 0.00017 0.00017 0.04164 D5 -0.00398 0.00001 0.00000 -0.00032 -0.00032 -0.00430 D6 -2.98947 0.00002 0.00000 0.00018 0.00018 -2.98929 D7 3.00322 0.00000 0.00000 -0.00061 -0.00061 3.00261 D8 0.01773 0.00001 0.00000 -0.00010 -0.00010 0.01763 D9 0.41229 -0.00001 0.00000 0.00104 0.00104 0.41333 D10 -2.72422 0.00000 0.00000 0.00114 0.00114 -2.72308 D11 -3.09176 0.00000 0.00000 0.00096 0.00096 -3.09081 D12 0.05491 0.00000 0.00000 0.00106 0.00106 0.05597 D13 0.07380 0.00001 0.00000 -0.00128 -0.00128 0.07252 D14 -3.04936 0.00000 0.00000 -0.00181 -0.00181 -3.05117 D15 -3.07298 0.00001 0.00000 -0.00139 -0.00139 -3.07436 D16 0.08704 0.00000 0.00000 -0.00191 -0.00191 0.08513 D17 3.13568 0.00000 0.00000 -0.00015 -0.00015 3.13553 D18 0.00734 0.00000 0.00000 -0.00011 -0.00011 0.00722 D19 -0.00041 0.00000 0.00000 -0.00003 -0.00003 -0.00044 D20 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D21 -0.53532 0.00000 0.00000 0.00084 0.00084 -0.53449 D22 2.88122 -0.00001 0.00000 0.00039 0.00039 2.88161 D23 1.19387 0.00002 0.00000 0.00079 0.00079 1.19466 D24 2.58852 0.00001 0.00000 0.00134 0.00134 2.58986 D25 -0.27812 0.00000 0.00000 0.00090 0.00090 -0.27723 D26 -1.96547 0.00002 0.00000 0.00130 0.00130 -1.96418 D27 -3.13348 0.00000 0.00000 0.00014 0.00014 -3.13334 D28 0.01117 0.00000 0.00000 0.00020 0.00020 0.01138 D29 0.02748 0.00000 0.00000 -0.00041 -0.00041 0.02707 D30 -3.11105 0.00000 0.00000 -0.00035 -0.00035 -3.11141 D31 0.51213 -0.00001 0.00000 0.00000 0.00000 0.51213 D32 -2.78719 -0.00001 0.00000 -0.00050 -0.00050 -2.78769 D33 -2.91567 0.00001 0.00000 0.00047 0.00047 -2.91521 D34 0.06820 0.00000 0.00000 -0.00004 -0.00004 0.06816 D35 -1.15123 0.00001 0.00000 -0.00012 -0.00012 -1.15135 D36 1.83264 0.00001 0.00000 -0.00062 -0.00062 1.83202 D37 -1.19845 0.00006 0.00000 0.00209 0.00209 -1.19635 D38 0.89644 0.00006 0.00000 0.00216 0.00216 0.89860 D39 3.03485 0.00005 0.00000 0.00208 0.00208 3.03693 D40 -1.85528 0.00006 0.00000 -0.00051 -0.00051 -1.85579 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003827 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.693976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544886 0.433392 1.730631 2 6 0 0.203784 -0.785411 1.160811 3 6 0 -1.040081 -0.916445 0.373661 4 6 0 -1.557422 0.350945 -0.209559 5 6 0 -0.696986 1.546845 0.003044 6 6 0 0.086018 1.634273 1.146376 7 1 0 -2.557474 -2.238157 -0.347690 8 1 0 1.266421 0.478195 2.549024 9 1 0 0.628777 -1.709554 1.557258 10 6 0 -1.646181 -2.102464 0.214468 11 6 0 -2.719987 0.454146 -0.867622 12 1 0 -0.905049 2.426577 -0.608700 13 1 0 0.461071 2.590124 1.498321 14 1 0 -3.083148 1.378566 -1.293952 15 8 0 0.663330 0.816573 -1.177686 16 16 0 1.419057 -0.372770 -0.754028 17 8 0 2.774933 -0.456618 -0.308456 18 1 0 -1.278317 -3.020571 0.646455 19 1 0 -3.392929 -0.377361 -1.024729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387994 0.000000 3 C 2.485065 1.477828 0.000000 4 C 2.861964 2.504210 1.487974 0.000000 5 C 2.401371 2.755219 2.514531 1.488532 0.000000 6 C 1.412101 2.422592 2.893329 2.487245 1.388506 7 H 4.591429 3.465629 2.137697 2.778962 4.232099 8 H 1.091965 2.157089 3.463694 3.949692 3.388067 9 H 2.151584 1.091709 2.194313 3.485221 3.844133 10 C 3.678327 2.460196 1.341394 2.491363 3.776655 11 C 4.172618 3.768219 2.498277 1.339870 2.458573 12 H 3.398171 3.831129 3.486985 2.212047 1.091536 13 H 2.170826 3.402110 3.976726 3.464837 2.159950 14 H 4.817062 4.638166 3.496017 2.135357 2.721081 15 O 2.935842 2.871604 2.882992 2.466946 1.943678 16 S 2.754560 2.305162 2.759462 3.111212 2.955625 17 O 3.150096 2.979540 3.902699 4.408089 4.020587 18 H 4.053316 2.730774 2.135069 3.489668 4.649001 19 H 4.873984 4.228409 2.789624 2.136356 3.467996 6 7 8 9 10 6 C 0.000000 7 H 4.920975 0.000000 8 H 2.167323 5.512865 0.000000 9 H 3.412417 3.749725 2.485243 0.000000 10 C 4.222815 1.079300 4.537973 2.670749 0.000000 11 C 3.650007 2.746858 5.250285 4.666461 2.976613 12 H 2.165699 4.955641 4.299151 4.914425 4.662520 13 H 1.085441 5.985956 2.492552 4.303351 5.301808 14 H 4.008017 3.775239 5.873490 5.607519 4.056818 15 O 2.530452 4.515955 3.790329 3.723229 3.974005 16 S 3.068672 4.411074 3.414322 2.784525 3.650413 17 O 3.703866 5.622276 3.363730 3.107527 4.746421 18 H 4.876362 1.799093 4.726185 2.487034 1.079286 19 H 4.567652 2.149170 5.934074 4.961403 2.750040 11 12 13 14 15 11 C 0.000000 12 H 2.692866 0.000000 13 H 4.503245 2.516460 0.000000 14 H 1.080832 2.512372 4.671846 0.000000 15 O 3.416772 2.318550 3.216739 3.790179 0.000000 16 S 4.222366 3.641282 3.843118 4.860920 1.471443 17 O 5.597884 4.684574 4.230963 6.217413 2.614468 18 H 4.055181 5.602336 5.935575 5.135660 4.671313 19 H 1.081174 3.771564 5.479514 1.803254 4.231089 16 17 18 19 16 S 0.000000 17 O 1.429673 0.000000 18 H 4.030885 4.890251 0.000000 19 H 4.819597 6.209820 3.775050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571727 -0.375252 1.729983 2 6 0 -0.205275 0.822131 1.131224 3 6 0 1.051744 0.913869 0.359561 4 6 0 1.559837 -0.376479 -0.179799 5 6 0 0.679732 -1.554079 0.053439 6 6 0 -0.121150 -1.598361 1.186830 7 1 0 2.597912 2.193855 -0.375795 8 1 0 -1.305777 -0.386996 2.538327 9 1 0 -0.623091 1.762842 1.494983 10 6 0 1.676642 2.086558 0.176144 11 6 0 2.730398 -0.514090 -0.817061 12 1 0 0.884450 -2.453578 -0.530034 13 1 0 -0.514665 -2.538653 1.559896 14 1 0 3.086831 -1.455090 -1.211613 15 8 0 -0.652729 -0.839274 -1.167825 16 16 0 -1.397903 0.371764 -0.789343 17 8 0 -2.758881 0.486615 -0.366835 18 1 0 1.315336 3.021473 0.576457 19 1 0 3.417138 0.303416 -0.987384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586074 0.9422636 0.8590855 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7640394990 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000025 0.000025 Ang= 0.01 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) = 0.644065043900E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008163 0.000028087 -0.000006731 2 6 -0.000015007 -0.000025573 -0.000012056 3 6 -0.000013430 -0.000001309 0.000000976 4 6 0.000004057 -0.000001555 -0.000000227 5 6 -0.000015010 0.000000066 0.000002207 6 6 0.000023998 -0.000004884 0.000005857 7 1 0.000000594 -0.000000363 -0.000000842 8 1 -0.000002025 0.000000297 0.000001882 9 1 -0.000002267 -0.000000907 0.000005719 10 6 0.000002606 -0.000000023 -0.000005621 11 6 0.000000882 -0.000000360 0.000000552 12 1 -0.000008311 0.000002613 0.000002488 13 1 0.000001319 -0.000000532 0.000000938 14 1 -0.000000027 0.000000156 -0.000000228 15 8 -0.000010512 0.000015732 -0.000025138 16 16 0.000008938 -0.000010170 0.000042273 17 8 0.000016251 -0.000001101 -0.000012143 18 1 -0.000000141 0.000000123 0.000000304 19 1 -0.000000080 -0.000000296 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042273 RMS 0.000010709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034815 RMS 0.000009640 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05599 0.00009 0.00891 0.01066 0.01341 Eigenvalues --- 0.01703 0.01814 0.01933 0.01989 0.02128 Eigenvalues --- 0.02524 0.02881 0.03985 0.04417 0.04533 Eigenvalues --- 0.05086 0.06917 0.07939 0.08527 0.08585 Eigenvalues --- 0.08878 0.10190 0.10490 0.10689 0.10803 Eigenvalues --- 0.10933 0.13826 0.14155 0.14862 0.15598 Eigenvalues --- 0.17933 0.19501 0.25993 0.26344 0.26850 Eigenvalues --- 0.26932 0.27267 0.27937 0.27948 0.28092 Eigenvalues --- 0.32243 0.36987 0.37810 0.39128 0.45903 Eigenvalues --- 0.49691 0.57111 0.60842 0.73525 0.75607 Eigenvalues --- 0.77168 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.77114 -0.20450 0.20359 -0.18484 -0.17465 D10 D21 D3 D32 R2 1 -0.17425 0.16795 0.16606 -0.14417 0.13557 RFO step: Lambda0=3.120348771D-11 Lambda=-8.63210737D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326734 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62293 0.00003 0.00000 0.00020 0.00020 2.62313 R2 2.66848 0.00000 0.00000 -0.00015 -0.00015 2.66833 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.79269 0.00000 0.00000 0.00002 0.00002 2.79271 R5 2.06303 0.00000 0.00000 0.00003 0.00003 2.06306 R6 2.81186 -0.00001 0.00000 -0.00006 -0.00006 2.81180 R7 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53486 R8 2.81292 0.00001 0.00000 -0.00003 -0.00003 2.81288 R9 2.53199 0.00000 0.00000 0.00005 0.00005 2.53203 R10 2.62390 0.00001 0.00000 0.00008 0.00008 2.62398 R11 2.06270 0.00000 0.00000 0.00004 0.00004 2.06274 R12 3.67302 0.00001 0.00000 0.00028 0.00028 3.67330 R13 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R14 2.03958 0.00000 0.00000 0.00001 0.00001 2.03959 R15 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.78062 0.00003 0.00000 0.00027 0.00027 2.78089 R19 2.70169 0.00001 0.00000 0.00010 0.00010 2.70179 A1 2.09098 0.00001 0.00000 -0.00004 -0.00004 2.09094 A2 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A3 2.08279 0.00000 0.00000 0.00009 0.00009 2.08288 A4 2.09829 0.00000 0.00000 -0.00026 -0.00026 2.09804 A5 2.09275 0.00000 0.00000 -0.00006 -0.00006 2.09268 A6 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 A7 2.01074 -0.00001 0.00000 -0.00001 -0.00001 2.01073 A8 2.11989 0.00001 0.00000 -0.00010 -0.00009 2.11980 A9 2.15254 0.00000 0.00000 0.00010 0.00010 2.15264 A10 2.01236 0.00001 0.00000 0.00015 0.00015 2.01251 A11 2.16492 -0.00001 0.00000 -0.00008 -0.00008 2.16484 A12 2.10577 -0.00001 0.00000 -0.00005 -0.00005 2.10572 A13 2.08767 0.00000 0.00000 0.00054 0.00054 2.08821 A14 2.04574 -0.00001 0.00000 -0.00030 -0.00030 2.04544 A15 1.58673 0.00002 0.00000 -0.00064 -0.00064 1.58609 A16 2.11557 0.00001 0.00000 -0.00014 -0.00014 2.11543 A17 1.70036 -0.00002 0.00000 -0.00041 -0.00041 1.69995 A18 1.66671 0.00000 0.00000 0.00070 0.00070 1.66740 A19 2.06053 -0.00001 0.00000 0.00001 0.00001 2.06054 A20 2.09723 0.00001 0.00000 0.00003 0.00003 2.09726 A21 2.11448 0.00001 0.00000 -0.00004 -0.00004 2.11444 A22 2.15854 0.00000 0.00000 0.00002 0.00002 2.15856 A23 2.15390 0.00000 0.00000 -0.00001 -0.00001 2.15389 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A25 2.15453 0.00000 0.00000 -0.00001 -0.00001 2.15452 A26 2.15578 0.00000 0.00000 0.00001 0.00001 2.15579 A27 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.08086 -0.00001 0.00000 -0.00045 -0.00045 2.08040 A29 2.24493 -0.00001 0.00000 -0.00026 -0.00026 2.24467 D1 -0.46940 0.00001 0.00000 -0.00058 -0.00058 -0.46998 D2 3.04709 0.00000 0.00000 0.00040 0.00040 3.04749 D3 2.80833 0.00000 0.00000 -0.00071 -0.00071 2.80762 D4 0.04164 0.00000 0.00000 0.00027 0.00027 0.04191 D5 -0.00430 0.00000 0.00000 -0.00051 -0.00051 -0.00481 D6 -2.98929 -0.00001 0.00000 -0.00052 -0.00052 -2.98981 D7 3.00261 0.00000 0.00000 -0.00039 -0.00039 3.00222 D8 0.01763 0.00000 0.00000 -0.00040 -0.00040 0.01723 D9 0.41333 0.00000 0.00000 0.00309 0.00309 0.41641 D10 -2.72308 -0.00001 0.00000 0.00338 0.00338 -2.71969 D11 -3.09081 0.00000 0.00000 0.00212 0.00212 -3.08868 D12 0.05597 -0.00001 0.00000 0.00242 0.00242 0.05839 D13 0.07252 0.00000 0.00000 -0.00426 -0.00426 0.06827 D14 -3.05117 0.00000 0.00000 -0.00554 -0.00554 -3.05671 D15 -3.07436 0.00000 0.00000 -0.00456 -0.00456 -3.07892 D16 0.08513 0.00000 0.00000 -0.00585 -0.00585 0.07928 D17 3.13553 0.00000 0.00000 -0.00041 -0.00041 3.13512 D18 0.00722 0.00000 0.00000 -0.00040 -0.00040 0.00682 D19 -0.00044 0.00000 0.00000 -0.00009 -0.00009 -0.00054 D20 -3.12875 0.00000 0.00000 -0.00008 -0.00008 -3.12883 D21 -0.53449 0.00000 0.00000 0.00332 0.00332 -0.53117 D22 2.88161 0.00000 0.00000 0.00296 0.00296 2.88457 D23 1.19466 -0.00001 0.00000 0.00253 0.00253 1.19719 D24 2.58986 0.00000 0.00000 0.00456 0.00456 2.59442 D25 -0.27723 0.00000 0.00000 0.00420 0.00420 -0.27303 D26 -1.96418 -0.00001 0.00000 0.00377 0.00377 -1.96040 D27 -3.13334 0.00000 0.00000 0.00035 0.00035 -3.13298 D28 0.01138 0.00000 0.00000 0.00035 0.00035 0.01173 D29 0.02707 0.00000 0.00000 -0.00100 -0.00100 0.02606 D30 -3.11141 0.00000 0.00000 -0.00100 -0.00100 -3.11241 D31 0.51213 -0.00001 0.00000 -0.00082 -0.00082 0.51131 D32 -2.78769 0.00000 0.00000 -0.00081 -0.00081 -2.78850 D33 -2.91521 -0.00001 0.00000 -0.00047 -0.00047 -2.91567 D34 0.06816 0.00000 0.00000 -0.00045 -0.00045 0.06770 D35 -1.15135 -0.00001 0.00000 0.00007 0.00007 -1.15128 D36 1.83202 -0.00001 0.00000 0.00008 0.00008 1.83210 D37 -1.19635 -0.00003 0.00000 -0.00003 -0.00003 -1.19638 D38 0.89860 -0.00002 0.00000 0.00037 0.00037 0.89897 D39 3.03693 -0.00002 0.00000 0.00030 0.00030 3.03723 D40 -1.85579 -0.00003 0.00000 -0.00242 -0.00242 -1.85821 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011460 0.001800 NO RMS Displacement 0.003267 0.001200 NO Predicted change in Energy=-4.314126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545975 0.432404 1.730256 2 6 0 0.204646 -0.786018 1.159498 3 6 0 -1.040588 -0.916535 0.374411 4 6 0 -1.557270 0.350731 -0.209581 5 6 0 -0.697982 1.547083 0.004993 6 6 0 0.085895 1.633625 1.147848 7 1 0 -2.560970 -2.237363 -0.342272 8 1 0 1.268407 0.476577 2.547891 9 1 0 0.630253 -1.710419 1.554719 10 6 0 -1.648449 -2.102012 0.217979 11 6 0 -2.717866 0.453164 -0.871279 12 1 0 -0.907367 2.427608 -0.605192 13 1 0 0.460587 2.589316 1.500634 14 1 0 -3.080470 1.377426 -1.298436 15 8 0 0.662459 0.818954 -1.177159 16 16 0 1.418577 -0.370730 -0.754669 17 8 0 2.775374 -0.454692 -0.311761 18 1 0 -1.280900 -3.019980 0.650540 19 1 0 -3.389608 -0.378856 -1.030794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388100 0.000000 3 C 2.484982 1.477838 0.000000 4 C 2.862391 2.504182 1.487942 0.000000 5 C 2.401348 2.755173 2.514609 1.488514 0.000000 6 C 1.412022 2.422584 2.893179 2.487654 1.388550 7 H 4.590875 3.465595 2.137705 2.779074 4.232416 8 H 1.091964 2.157167 3.463558 3.950183 3.388067 9 H 2.151652 1.091723 2.194331 3.485162 3.844110 10 C 3.677736 2.460134 1.341388 2.491399 3.776856 11 C 4.173856 3.768382 2.498215 1.339895 2.458544 12 H 3.398141 3.831200 3.487214 2.211855 1.091555 13 H 2.170780 3.402169 3.976542 3.465234 2.159971 14 H 4.818418 4.638310 3.495968 2.135379 2.721022 15 O 2.935311 2.871497 2.884382 2.466301 1.943825 16 S 2.753419 2.304371 2.760474 3.110192 2.955489 17 O 3.150713 2.980439 3.904574 4.408055 4.021397 18 H 4.052434 2.730655 2.135060 3.489682 4.649149 19 H 4.875486 4.228691 2.789551 2.136387 3.467989 6 7 8 9 10 6 C 0.000000 7 H 4.920458 0.000000 8 H 2.167306 5.512045 0.000000 9 H 3.412404 3.749687 2.485273 0.000000 10 C 4.222273 1.079303 4.537143 2.670712 0.000000 11 C 3.651224 2.746526 5.251823 4.666526 2.976417 12 H 2.165670 4.956358 4.299122 4.914546 4.663075 13 H 1.085447 5.985226 2.492586 4.303421 5.301112 14 H 4.009465 3.775027 5.875244 5.607562 4.056684 15 O 2.530172 4.519802 3.789511 3.723161 3.977279 16 S 3.068070 4.414882 3.412826 2.783792 3.653769 17 O 3.704703 5.626314 3.363900 3.108399 4.750210 18 H 4.875602 1.799095 4.724915 2.486966 1.079290 19 H 4.568992 2.148197 5.935980 4.961575 2.749606 11 12 13 14 15 11 C 0.000000 12 H 2.692050 0.000000 13 H 4.504628 2.516337 0.000000 14 H 1.080835 2.511144 4.673601 0.000000 15 O 3.413790 2.319325 3.216443 3.786306 0.000000 16 S 4.219308 3.641848 3.842657 4.857279 1.471585 17 O 5.595797 4.685759 4.231903 6.214587 2.614478 18 H 4.055063 5.602911 5.934614 5.135576 4.674885 19 H 1.081176 3.770796 5.481074 1.803255 4.227934 16 17 18 19 16 S 0.000000 17 O 1.429725 0.000000 18 H 4.034887 4.894904 0.000000 19 H 4.816115 6.207235 3.774794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572829 -0.368637 1.730858 2 6 0 -0.204729 0.826341 1.128072 3 6 0 1.053493 0.913990 0.357876 4 6 0 1.559031 -0.378272 -0.179210 5 6 0 0.678532 -1.554509 0.059249 6 6 0 -0.122892 -1.594003 1.192488 7 1 0 2.604049 2.189274 -0.376431 8 1 0 -1.307508 -0.376759 2.538674 9 1 0 -0.621754 1.768747 1.488375 10 6 0 1.681619 2.084895 0.174135 11 6 0 2.727294 -0.518362 -0.820189 12 1 0 0.883139 -2.456500 -0.520442 13 1 0 -0.517198 -2.532650 1.568866 14 1 0 3.081792 -1.460680 -1.213346 15 8 0 -0.653500 -0.843147 -1.164723 16 16 0 -1.397293 0.370143 -0.790209 17 8 0 -2.758858 0.487923 -0.370231 18 1 0 1.322004 3.021164 0.572812 19 1 0 3.413919 0.298250 -0.995212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5582489 0.9420730 0.8592213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7586229907 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001410 -0.000031 0.000545 Ang= 0.17 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) = 0.644101536062E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001215 -0.000011064 0.000008212 2 6 0.000036173 0.000022276 0.000031047 3 6 0.000006520 0.000001929 -0.000012334 4 6 -0.000000626 0.000003509 -0.000022548 5 6 0.000013307 -0.000001351 -0.000010143 6 6 -0.000012970 0.000003257 -0.000004716 7 1 -0.000000751 0.000000590 0.000000173 8 1 -0.000003798 0.000000664 0.000002345 9 1 -0.000003150 -0.000001573 0.000003812 10 6 0.000010352 -0.000002949 -0.000012064 11 6 -0.000015626 0.000004622 0.000025281 12 1 0.000017453 0.000001575 -0.000001060 13 1 -0.000005457 0.000000941 0.000002298 14 1 0.000000801 -0.000000565 -0.000000698 15 8 -0.000012979 -0.000027251 0.000034277 16 16 0.000007059 0.000003196 -0.000079452 17 8 -0.000035067 0.000001756 0.000034891 18 1 0.000000020 -0.000000406 0.000000018 19 1 -0.000000047 0.000000846 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079452 RMS 0.000017082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092145 RMS 0.000019520 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05510 0.00172 0.00876 0.01066 0.01347 Eigenvalues --- 0.01700 0.01814 0.01932 0.01989 0.02125 Eigenvalues --- 0.02531 0.02878 0.03975 0.04418 0.04533 Eigenvalues --- 0.05197 0.06919 0.07964 0.08527 0.08585 Eigenvalues --- 0.08899 0.10193 0.10491 0.10690 0.10804 Eigenvalues --- 0.10932 0.13828 0.14184 0.14862 0.15599 Eigenvalues --- 0.17935 0.19659 0.25994 0.26349 0.26850 Eigenvalues --- 0.26932 0.27267 0.27938 0.27949 0.28093 Eigenvalues --- 0.32568 0.36988 0.37835 0.39128 0.45906 Eigenvalues --- 0.49688 0.57110 0.60906 0.73520 0.75608 Eigenvalues --- 0.77166 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 0.77312 -0.20693 0.20320 -0.18675 -0.17884 R18 D21 D3 D32 D24 1 -0.17022 0.16680 0.16404 -0.14267 0.13402 RFO step: Lambda0=8.902086533D-10 Lambda=-8.09213971D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388392 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 -0.00003 0.00000 -0.00014 -0.00014 2.62299 R2 2.66833 -0.00001 0.00000 0.00010 0.00010 2.66844 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 0.00003 0.00000 -0.00001 -0.00001 2.79269 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R6 2.81180 0.00002 0.00000 0.00004 0.00004 2.81184 R7 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R8 2.81288 -0.00001 0.00000 0.00003 0.00003 2.81292 R9 2.53203 0.00000 0.00000 -0.00005 -0.00005 2.53199 R10 2.62398 0.00000 0.00000 -0.00005 -0.00005 2.62393 R11 2.06274 0.00000 0.00000 -0.00003 -0.00003 2.06271 R12 3.67330 -0.00001 0.00000 -0.00043 -0.00043 3.67287 R13 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R14 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R15 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.78089 -0.00003 0.00000 -0.00018 -0.00018 2.78071 R19 2.70179 -0.00002 0.00000 -0.00008 -0.00008 2.70171 A1 2.09094 -0.00002 0.00000 0.00008 0.00008 2.09102 A2 2.10142 0.00001 0.00000 -0.00001 -0.00001 2.10141 A3 2.08288 0.00001 0.00000 -0.00008 -0.00008 2.08280 A4 2.09804 -0.00001 0.00000 0.00034 0.00034 2.09837 A5 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 A7 2.01073 0.00002 0.00000 -0.00002 -0.00002 2.01070 A8 2.11980 -0.00001 0.00000 0.00012 0.00012 2.11992 A9 2.15264 -0.00001 0.00000 -0.00010 -0.00010 2.15254 A10 2.01251 -0.00003 0.00000 -0.00013 -0.00014 2.01237 A11 2.16484 0.00001 0.00000 0.00007 0.00008 2.16491 A12 2.10572 0.00001 0.00000 0.00004 0.00004 2.10576 A13 2.08821 0.00000 0.00000 -0.00057 -0.00058 2.08763 A14 2.04544 0.00003 0.00000 0.00025 0.00025 2.04569 A15 1.58609 -0.00005 0.00000 0.00078 0.00078 1.58687 A16 2.11543 -0.00003 0.00000 0.00018 0.00018 2.11561 A17 1.69995 0.00005 0.00000 0.00033 0.00033 1.70027 A18 1.66740 0.00000 0.00000 -0.00060 -0.00060 1.66680 A19 2.06054 0.00003 0.00000 -0.00004 -0.00004 2.06050 A20 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09726 A21 2.11444 -0.00001 0.00000 0.00006 0.00006 2.11449 A22 2.15856 0.00000 0.00000 -0.00002 -0.00002 2.15853 A23 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A24 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A25 2.15452 0.00000 0.00000 0.00001 0.00001 2.15454 A26 2.15579 0.00000 0.00000 -0.00002 -0.00002 2.15577 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08040 -0.00001 0.00000 0.00039 0.00039 2.08079 A29 2.24467 0.00002 0.00000 0.00020 0.00020 2.24487 D1 -0.46998 -0.00001 0.00000 0.00072 0.00072 -0.46927 D2 3.04749 -0.00001 0.00000 -0.00028 -0.00028 3.04721 D3 2.80762 0.00000 0.00000 0.00077 0.00077 2.80838 D4 0.04191 0.00001 0.00000 -0.00023 -0.00023 0.04167 D5 -0.00481 0.00002 0.00000 0.00073 0.00073 -0.00408 D6 -2.98981 0.00002 0.00000 0.00066 0.00066 -2.98915 D7 3.00222 0.00001 0.00000 0.00068 0.00069 3.00291 D8 0.01723 0.00001 0.00000 0.00061 0.00061 0.01784 D9 0.41641 -0.00001 0.00000 -0.00377 -0.00377 0.41264 D10 -2.71969 0.00000 0.00000 -0.00426 -0.00427 -2.72396 D11 -3.08868 -0.00001 0.00000 -0.00280 -0.00280 -3.09148 D12 0.05839 0.00000 0.00000 -0.00330 -0.00330 0.05510 D13 0.06827 0.00002 0.00000 0.00509 0.00509 0.07336 D14 -3.05671 0.00003 0.00000 0.00648 0.00648 -3.05023 D15 -3.07892 0.00002 0.00000 0.00559 0.00559 -3.07333 D16 0.07928 0.00002 0.00000 0.00699 0.00699 0.08627 D17 3.13512 0.00000 0.00000 0.00060 0.00060 3.13572 D18 0.00682 0.00000 0.00000 0.00058 0.00058 0.00740 D19 -0.00054 0.00000 0.00000 0.00006 0.00006 -0.00047 D20 -3.12883 0.00000 0.00000 0.00004 0.00004 -3.12879 D21 -0.53117 -0.00001 0.00000 -0.00385 -0.00385 -0.53502 D22 2.88457 -0.00001 0.00000 -0.00333 -0.00333 2.88123 D23 1.19719 0.00001 0.00000 -0.00308 -0.00308 1.19411 D24 2.59442 -0.00001 0.00000 -0.00519 -0.00519 2.58923 D25 -0.27303 -0.00001 0.00000 -0.00468 -0.00468 -0.27770 D26 -1.96040 0.00001 0.00000 -0.00442 -0.00442 -1.96483 D27 -3.13298 0.00000 0.00000 -0.00036 -0.00036 -3.13334 D28 0.01173 0.00000 0.00000 -0.00035 -0.00035 0.01138 D29 0.02606 0.00000 0.00000 0.00111 0.00111 0.02718 D30 -3.11241 0.00000 0.00000 0.00111 0.00111 -3.11129 D31 0.51131 0.00000 0.00000 0.00078 0.00078 0.51209 D32 -2.78850 0.00000 0.00000 0.00085 0.00085 -2.78765 D33 -2.91567 0.00001 0.00000 0.00025 0.00025 -2.91542 D34 0.06770 0.00001 0.00000 0.00032 0.00032 0.06802 D35 -1.15128 0.00003 0.00000 -0.00021 -0.00021 -1.15149 D36 1.83210 0.00003 0.00000 -0.00015 -0.00015 1.83195 D37 -1.19638 0.00005 0.00000 -0.00046 -0.00046 -1.19684 D38 0.89897 0.00005 0.00000 -0.00089 -0.00089 0.89808 D39 3.03723 0.00003 0.00000 -0.00077 -0.00077 3.03646 D40 -1.85821 0.00009 0.00000 0.00209 0.00209 -1.85611 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013635 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-4.041604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544742 0.433555 1.730609 2 6 0 0.203502 -0.785377 1.161065 3 6 0 -1.040142 -0.916475 0.373573 4 6 0 -1.557533 0.350961 -0.209479 5 6 0 -0.696815 1.546741 0.002663 6 6 0 0.086234 1.634359 1.145973 7 1 0 -2.556918 -2.238329 -0.348806 8 1 0 1.266089 0.478411 2.549166 9 1 0 0.628195 -1.709466 1.557963 10 6 0 -1.645885 -2.102592 0.213762 11 6 0 -2.720434 0.454336 -0.866917 12 1 0 -0.904824 2.426328 -0.609312 13 1 0 0.461505 2.590229 1.497629 14 1 0 -3.083647 1.378789 -1.293135 15 8 0 0.663415 0.815956 -1.177722 16 16 0 1.419379 -0.373014 -0.753286 17 8 0 2.775437 -0.456323 -0.308138 18 1 0 -1.277968 -3.020749 0.645598 19 1 0 -3.393628 -0.377052 -1.023578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.485152 1.477830 0.000000 4 C 2.861874 2.504177 1.487964 0.000000 5 C 2.401342 2.755220 2.514534 1.488533 0.000000 6 C 1.412076 2.422623 2.893455 2.487234 1.388525 7 H 4.591647 3.465646 2.137695 2.778958 4.232053 8 H 1.091966 2.157098 3.463757 3.949583 3.388067 9 H 2.151583 1.091711 2.194303 3.485200 3.844151 10 C 3.678547 2.460218 1.341394 2.491357 3.776629 11 C 4.172402 3.768157 2.498264 1.339869 2.458567 12 H 3.398178 3.831144 3.486933 2.212022 1.091537 13 H 2.170818 3.402139 3.976860 3.464831 2.159976 14 H 4.816814 4.638110 3.496007 2.135361 2.721079 15 O 2.935763 2.871536 2.882698 2.467048 1.943599 16 S 2.754138 2.305025 2.759421 3.111571 2.955536 17 O 3.150297 2.980215 3.903219 4.408636 4.020621 18 H 4.053607 2.730814 2.135070 3.489662 4.648985 19 H 4.873745 4.228327 2.789607 2.136353 3.467990 6 7 8 9 10 6 C 0.000000 7 H 4.921213 0.000000 8 H 2.167308 5.513103 0.000000 9 H 3.412422 3.749722 2.485196 0.000000 10 C 4.223039 1.079300 4.538203 2.670743 0.000000 11 C 3.649872 2.746930 5.250007 4.666412 2.976644 12 H 2.165742 4.955432 4.299212 4.914471 4.662375 13 H 1.085438 5.986248 2.492561 4.303348 5.302073 14 H 4.007832 3.775281 5.873173 5.607482 4.056835 15 O 2.530313 4.515120 3.790363 3.723302 3.973289 16 S 3.068225 4.410663 3.413885 2.784592 3.649995 17 O 3.703674 5.622385 3.363933 3.108593 4.746648 18 H 4.876623 1.799092 4.726512 2.487032 1.079285 19 H 4.567513 2.149362 5.933741 4.961326 2.750110 11 12 13 14 15 11 C 0.000000 12 H 2.692870 0.000000 13 H 4.503093 2.516529 0.000000 14 H 1.080832 2.512414 4.671622 0.000000 15 O 3.417280 2.318568 3.216569 3.790854 0.000000 16 S 4.223206 3.641285 3.842518 4.861840 1.471488 17 O 5.598762 4.684517 4.230432 6.218257 2.614481 18 H 4.055198 5.602203 5.935890 5.135669 4.670522 19 H 1.081175 3.771565 5.479351 1.803254 4.231623 16 17 18 19 16 S 0.000000 17 O 1.429682 0.000000 18 H 4.030268 4.890397 0.000000 19 H 4.820592 6.210918 3.775090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571629 -0.375961 1.729706 2 6 0 -0.205078 0.821737 1.131561 3 6 0 1.051788 0.913824 0.359686 4 6 0 1.560073 -0.376390 -0.179788 5 6 0 0.679762 -1.554004 0.052602 6 6 0 -0.121265 -1.598826 1.185894 7 1 0 2.597326 2.194236 -0.376246 8 1 0 -1.305565 -0.388018 2.538151 9 1 0 -0.622705 1.762280 1.495979 10 6 0 1.676267 2.086693 0.175998 11 6 0 2.731025 -0.513911 -0.816347 12 1 0 0.884551 -2.453199 -0.531318 13 1 0 -0.514956 -2.539266 1.558392 14 1 0 3.087614 -1.454812 -1.210994 15 8 0 -0.652555 -0.838467 -1.168266 16 16 0 -1.398108 0.372071 -0.788757 17 8 0 -2.759316 0.486163 -0.366752 18 1 0 1.314805 3.021524 0.576366 19 1 0 3.417963 0.303581 -0.985946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589248 0.9422112 0.8589559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7628427986 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001569 0.000035 -0.000583 Ang= -0.19 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) = 0.644062060996E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001248 0.000016884 0.000005656 2 6 0.000007445 -0.000007404 -0.000005854 3 6 -0.000002459 0.000001260 0.000000218 4 6 -0.000001502 -0.000000583 -0.000002429 5 6 -0.000003909 -0.000002111 -0.000011605 6 6 0.000013587 -0.000005347 0.000008636 7 1 -0.000000137 0.000000030 -0.000000115 8 1 -0.000001034 0.000000236 0.000000790 9 1 -0.000001087 -0.000000891 0.000001916 10 6 0.000001142 0.000000081 -0.000000802 11 6 0.000001263 -0.000001216 -0.000001885 12 1 -0.000002192 0.000002802 0.000003138 13 1 -0.000000478 0.000000124 0.000001169 14 1 0.000000036 -0.000000017 0.000000097 15 8 -0.000014214 0.000013188 0.000000779 16 16 0.000007659 -0.000017162 -0.000007131 17 8 -0.000005583 0.000000236 0.000007772 18 1 0.000000039 -0.000000143 -0.000000021 19 1 0.000000175 0.000000033 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017162 RMS 0.000005672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019077 RMS 0.000005163 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05480 0.00203 0.00798 0.01059 0.01243 Eigenvalues --- 0.01697 0.01804 0.01929 0.01988 0.02109 Eigenvalues --- 0.02534 0.02886 0.03939 0.04418 0.04532 Eigenvalues --- 0.05366 0.06916 0.07977 0.08527 0.08586 Eigenvalues --- 0.08922 0.10191 0.10492 0.10690 0.10804 Eigenvalues --- 0.10933 0.13829 0.14241 0.14862 0.15604 Eigenvalues --- 0.17935 0.19866 0.25994 0.26352 0.26850 Eigenvalues --- 0.26932 0.27267 0.27938 0.27949 0.28093 Eigenvalues --- 0.32671 0.36993 0.37853 0.39127 0.45904 Eigenvalues --- 0.49686 0.57111 0.60956 0.73515 0.75608 Eigenvalues --- 0.77165 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.77852 0.20088 -0.20036 -0.18574 -0.17378 D21 D10 D3 D32 R2 1 0.17073 -0.16620 0.16041 -0.13486 0.13372 RFO step: Lambda0=2.671220738D-09 Lambda=-2.02739188D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032262 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00001 0.00001 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67287 -0.00001 0.00000 0.00014 0.00014 3.67301 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78071 0.00001 0.00000 0.00002 0.00002 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09100 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A5 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01070 0.00000 0.00000 0.00003 0.00003 2.01073 A8 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11990 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 -0.00001 0.00000 0.00000 0.00000 2.01237 A11 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A13 2.08763 0.00000 0.00000 0.00009 0.00009 2.08772 A14 2.04569 0.00000 0.00000 0.00001 0.00001 2.04570 A15 1.58687 -0.00001 0.00000 -0.00025 -0.00025 1.58662 A16 2.11561 -0.00001 0.00000 -0.00007 -0.00007 2.11554 A17 1.70027 0.00001 0.00000 0.00003 0.00003 1.70030 A18 1.66680 0.00001 0.00000 0.00014 0.00014 1.66694 A19 2.06050 0.00000 0.00000 0.00003 0.00003 2.06053 A20 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08079 -0.00002 0.00000 0.00001 0.00001 2.08080 A29 2.24487 0.00000 0.00000 -0.00002 -0.00002 2.24486 D1 -0.46927 0.00000 0.00000 -0.00001 -0.00001 -0.46927 D2 3.04721 0.00000 0.00000 0.00006 0.00006 3.04727 D3 2.80838 0.00000 0.00000 -0.00002 -0.00002 2.80836 D4 0.04167 0.00000 0.00000 0.00005 0.00005 0.04172 D5 -0.00408 0.00000 0.00000 0.00003 0.00003 -0.00406 D6 -2.98915 0.00000 0.00000 -0.00004 -0.00004 -2.98919 D7 3.00291 0.00000 0.00000 0.00004 0.00004 3.00295 D8 0.01784 0.00000 0.00000 -0.00002 -0.00002 0.01782 D9 0.41264 0.00000 0.00000 0.00021 0.00021 0.41285 D10 -2.72396 0.00000 0.00000 0.00019 0.00019 -2.72377 D11 -3.09148 0.00000 0.00000 0.00014 0.00014 -3.09134 D12 0.05510 0.00000 0.00000 0.00012 0.00012 0.05522 D13 0.07336 0.00000 0.00000 -0.00039 -0.00039 0.07296 D14 -3.05023 0.00000 0.00000 -0.00057 -0.00057 -3.05080 D15 -3.07333 0.00000 0.00000 -0.00038 -0.00038 -3.07371 D16 0.08627 0.00000 0.00000 -0.00055 -0.00055 0.08572 D17 3.13572 0.00000 0.00000 -0.00003 -0.00003 3.13569 D18 0.00740 0.00000 0.00000 -0.00002 -0.00002 0.00738 D19 -0.00047 0.00000 0.00000 -0.00005 -0.00005 -0.00052 D20 -3.12879 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D21 -0.53502 0.00000 0.00000 0.00042 0.00042 -0.53460 D22 2.88123 0.00000 0.00000 0.00035 0.00035 2.88158 D23 1.19411 0.00000 0.00000 0.00032 0.00032 1.19443 D24 2.58923 0.00000 0.00000 0.00059 0.00059 2.58982 D25 -0.27770 0.00000 0.00000 0.00051 0.00051 -0.27719 D26 -1.96483 0.00000 0.00000 0.00049 0.00049 -1.96434 D27 -3.13334 0.00000 0.00000 0.00005 0.00005 -3.13329 D28 0.01138 0.00000 0.00000 0.00005 0.00005 0.01142 D29 0.02718 0.00000 0.00000 -0.00013 -0.00013 0.02705 D30 -3.11129 0.00000 0.00000 -0.00013 -0.00013 -3.11143 D31 0.51209 0.00000 0.00000 -0.00022 -0.00022 0.51187 D32 -2.78765 0.00000 0.00000 -0.00015 -0.00015 -2.78781 D33 -2.91542 0.00000 0.00000 -0.00013 -0.00013 -2.91555 D34 0.06802 0.00000 0.00000 -0.00006 -0.00006 0.06796 D35 -1.15149 0.00001 0.00000 0.00004 0.00004 -1.15145 D36 1.83195 0.00001 0.00000 0.00011 0.00011 1.83206 D37 -1.19684 0.00001 0.00000 -0.00016 -0.00016 -1.19700 D38 0.89808 0.00001 0.00000 -0.00011 -0.00011 0.89797 D39 3.03646 0.00001 0.00000 -0.00014 -0.00014 3.03631 D40 -1.85611 0.00002 0.00000 0.00057 0.00057 -1.85554 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-8.801333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,15) 1.9436 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8065 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4021 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2279 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9026 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2049 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4627 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0405 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6124 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2096 -DE/DX = 0.0 ! ! A15 A(4,5,15) 90.9211 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2157 -DE/DX = 0.0 ! ! A17 A(6,5,15) 97.4185 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5007 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0578 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1641 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1515 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6749 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4099 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4459 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5168 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0371 -DE/DX = 0.0 ! ! A28 A(5,15,16) 119.2206 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.6218 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.887 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5922 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9085 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3878 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2339 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2656 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0539 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0223 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6428 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.0714 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.129 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1569 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.203 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.7653 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.0889 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.6633 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 0.4239 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.0272 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -179.2665 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6543 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.0826 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 68.4175 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3519 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.9112 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -112.5763 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5272 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.6517 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5571 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.264 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7207 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0414 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8974 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -65.9756 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 104.9632 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -68.5741 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 51.4563 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) 173.9762 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) -106.3474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544742 0.433555 1.730609 2 6 0 0.203502 -0.785377 1.161065 3 6 0 -1.040142 -0.916475 0.373573 4 6 0 -1.557533 0.350961 -0.209479 5 6 0 -0.696815 1.546741 0.002663 6 6 0 0.086234 1.634359 1.145973 7 1 0 -2.556918 -2.238329 -0.348806 8 1 0 1.266089 0.478411 2.549166 9 1 0 0.628195 -1.709466 1.557963 10 6 0 -1.645885 -2.102592 0.213762 11 6 0 -2.720434 0.454336 -0.866917 12 1 0 -0.904824 2.426328 -0.609312 13 1 0 0.461505 2.590229 1.497629 14 1 0 -3.083647 1.378789 -1.293135 15 8 0 0.663415 0.815956 -1.177722 16 16 0 1.419379 -0.373014 -0.753286 17 8 0 2.775437 -0.456323 -0.308138 18 1 0 -1.277968 -3.020749 0.645598 19 1 0 -3.393628 -0.377052 -1.023578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.485152 1.477830 0.000000 4 C 2.861874 2.504177 1.487964 0.000000 5 C 2.401342 2.755220 2.514534 1.488533 0.000000 6 C 1.412076 2.422623 2.893455 2.487234 1.388525 7 H 4.591647 3.465646 2.137695 2.778958 4.232053 8 H 1.091966 2.157098 3.463757 3.949583 3.388067 9 H 2.151583 1.091711 2.194303 3.485200 3.844151 10 C 3.678547 2.460218 1.341394 2.491357 3.776629 11 C 4.172402 3.768157 2.498264 1.339869 2.458567 12 H 3.398178 3.831144 3.486933 2.212022 1.091537 13 H 2.170818 3.402139 3.976860 3.464831 2.159976 14 H 4.816814 4.638110 3.496007 2.135361 2.721079 15 O 2.935763 2.871536 2.882698 2.467048 1.943599 16 S 2.754138 2.305025 2.759421 3.111571 2.955536 17 O 3.150297 2.980215 3.903219 4.408636 4.020621 18 H 4.053607 2.730814 2.135070 3.489662 4.648985 19 H 4.873745 4.228327 2.789607 2.136353 3.467990 6 7 8 9 10 6 C 0.000000 7 H 4.921213 0.000000 8 H 2.167308 5.513103 0.000000 9 H 3.412422 3.749722 2.485196 0.000000 10 C 4.223039 1.079300 4.538203 2.670743 0.000000 11 C 3.649872 2.746930 5.250007 4.666412 2.976644 12 H 2.165742 4.955432 4.299212 4.914471 4.662375 13 H 1.085438 5.986248 2.492561 4.303348 5.302073 14 H 4.007832 3.775281 5.873173 5.607482 4.056835 15 O 2.530313 4.515120 3.790363 3.723302 3.973289 16 S 3.068225 4.410663 3.413885 2.784592 3.649995 17 O 3.703674 5.622385 3.363933 3.108593 4.746648 18 H 4.876623 1.799092 4.726512 2.487032 1.079285 19 H 4.567513 2.149362 5.933741 4.961326 2.750110 11 12 13 14 15 11 C 0.000000 12 H 2.692870 0.000000 13 H 4.503093 2.516529 0.000000 14 H 1.080832 2.512414 4.671622 0.000000 15 O 3.417280 2.318568 3.216569 3.790854 0.000000 16 S 4.223206 3.641285 3.842518 4.861840 1.471488 17 O 5.598762 4.684517 4.230432 6.218257 2.614481 18 H 4.055198 5.602203 5.935890 5.135669 4.670522 19 H 1.081175 3.771565 5.479351 1.803254 4.231623 16 17 18 19 16 S 0.000000 17 O 1.429682 0.000000 18 H 4.030268 4.890397 0.000000 19 H 4.820592 6.210918 3.775090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571629 -0.375961 1.729706 2 6 0 -0.205078 0.821737 1.131561 3 6 0 1.051788 0.913824 0.359686 4 6 0 1.560073 -0.376390 -0.179788 5 6 0 0.679762 -1.554004 0.052602 6 6 0 -0.121265 -1.598826 1.185894 7 1 0 2.597326 2.194236 -0.376246 8 1 0 -1.305565 -0.388018 2.538151 9 1 0 -0.622705 1.762280 1.495979 10 6 0 1.676267 2.086693 0.175998 11 6 0 2.731025 -0.513911 -0.816347 12 1 0 0.884551 -2.453199 -0.531318 13 1 0 -0.514956 -2.539266 1.558392 14 1 0 3.087614 -1.454812 -1.210994 15 8 0 -0.652555 -0.838467 -1.168266 16 16 0 -1.398108 0.372071 -0.788757 17 8 0 -2.759316 0.486163 -0.366752 18 1 0 1.314805 3.021524 0.576366 19 1 0 3.417963 0.303581 -0.985946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589248 0.9422112 0.8589559 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13046 -0.26547 -0.16747 0.38708 -0.13409 2 1PX 0.01132 -0.06619 -0.03451 0.02424 -0.00240 3 1PY 0.01380 0.00093 -0.01111 -0.04453 -0.13034 4 1PZ -0.05634 0.08341 0.03587 -0.05446 0.00742 5 2 C 1S 0.14401 -0.26341 -0.17425 0.14105 -0.34808 6 1PX -0.01457 -0.06248 -0.03115 -0.09305 -0.05649 7 1PY -0.04761 0.08561 0.03549 -0.13504 -0.03348 8 1PZ -0.03497 0.02215 -0.00339 0.08529 0.01380 9 3 C 1S 0.09589 -0.31215 -0.20572 -0.29257 -0.33515 10 1PX -0.03571 0.02283 -0.00694 -0.14012 0.05903 11 1PY -0.02633 0.06634 0.01799 -0.06309 -0.17928 12 1PZ 0.00354 -0.00079 -0.00964 0.08624 -0.06568 13 4 C 1S 0.07717 -0.33120 -0.20280 -0.31857 0.28879 14 1PX -0.03658 0.05968 -0.00520 -0.13758 0.07034 15 1PY 0.00482 -0.00398 -0.01203 -0.09000 -0.19271 16 1PZ 0.01454 -0.03319 -0.02214 0.06770 -0.07198 17 5 C 1S 0.08925 -0.31021 -0.14158 0.10935 0.37107 18 1PX -0.02673 0.01369 -0.03193 -0.12447 0.05113 19 1PY 0.03927 -0.09044 -0.02804 -0.04171 0.01022 20 1PZ 0.01722 -0.04572 -0.04843 0.11697 -0.00383 21 6 C 1S 0.10122 -0.27313 -0.14402 0.35312 0.16288 22 1PX -0.00171 -0.03620 -0.02181 -0.02676 0.07559 23 1PY 0.04798 -0.09257 -0.04755 0.08848 -0.04914 24 1PZ -0.02355 0.05760 0.00838 0.00738 -0.09756 25 7 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 26 8 H 1S 0.03843 -0.07348 -0.05425 0.14773 -0.05683 27 9 H 1S 0.04678 -0.07389 -0.06399 0.03667 -0.16197 28 10 C 1S 0.02724 -0.13588 -0.11835 -0.31358 -0.33669 29 1PX -0.01405 0.03614 0.02339 0.02108 0.08533 30 1PY -0.01845 0.07561 0.05403 0.10386 0.07290 31 1PZ 0.00299 -0.00849 -0.00912 0.00720 -0.03918 32 11 C 1S 0.01832 -0.14984 -0.12294 -0.34719 0.30611 33 1PX -0.01550 0.07823 0.04870 0.08865 -0.09073 34 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 35 1PZ 0.00751 -0.04282 -0.03231 -0.05183 0.03911 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17205 37 13 H 1S 0.02615 -0.07595 -0.04269 0.13014 0.06584 38 14 H 1S 0.00530 -0.04992 -0.04147 -0.11961 0.14042 39 15 O 1S 0.38061 -0.21638 0.61726 -0.07585 0.03556 40 1PX -0.12130 -0.03940 -0.10596 0.01917 0.03750 41 1PY 0.16579 -0.03560 0.17021 -0.03689 -0.03340 42 1PZ 0.08657 -0.05817 0.03301 0.02403 0.02381 43 16 S 1S 0.60943 0.10619 0.10001 -0.04457 -0.02020 44 1PX -0.12715 -0.26909 0.26940 0.00178 -0.05262 45 1PY -0.16400 0.07767 -0.24158 0.01687 -0.02018 46 1PZ 0.06212 0.02621 -0.14684 0.04500 -0.02513 47 1D 0 -0.04558 -0.01300 -0.01205 0.00824 -0.00665 48 1D+1 -0.04296 -0.02580 0.00204 0.00744 -0.00662 49 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 50 1D+2 0.03780 0.04199 -0.05625 -0.00151 0.00712 51 1D-2 -0.05141 0.00479 -0.04213 0.00734 -0.00320 52 17 O 1S 0.46270 0.40689 -0.38587 -0.02772 0.07630 53 1PX 0.25082 0.14056 -0.09903 -0.01002 0.00909 54 1PY -0.04847 -0.00707 -0.02096 0.00249 -0.00684 55 1PZ -0.07108 -0.05440 0.01865 0.01520 -0.01369 56 18 H 1S 0.00968 -0.04318 -0.04043 -0.10478 -0.14793 57 19 H 1S 0.00557 -0.05134 -0.04643 -0.15121 0.08968 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29100 0.27481 -0.05392 -0.15731 0.20193 2 1PX -0.03890 -0.05560 -0.02954 0.02266 -0.10864 3 1PY 0.18126 -0.22789 0.22439 -0.04581 0.08965 4 1PZ 0.02156 0.06786 -0.00050 -0.07958 0.08441 5 2 C 1S 0.27439 -0.24972 0.27638 0.03124 -0.13711 6 1PX -0.11083 -0.08291 -0.11753 -0.00707 -0.19286 7 1PY -0.09738 -0.06291 0.14262 0.07565 -0.14523 8 1PZ 0.10494 0.08881 0.10145 -0.12674 0.12194 9 3 C 1S -0.13669 -0.13256 -0.22260 -0.01160 -0.20530 10 1PX -0.08545 0.19022 -0.12506 -0.08293 0.15202 11 1PY -0.14359 0.18826 0.25551 0.04219 -0.01516 12 1PZ 0.03766 -0.06498 0.12047 0.01199 -0.10747 13 4 C 1S 0.11433 -0.15251 -0.23520 -0.09447 0.19071 14 1PX 0.19111 0.21738 0.07346 0.05182 -0.08653 15 1PY 0.01451 0.05182 -0.27495 -0.00487 -0.16360 16 1PZ -0.09946 -0.09083 -0.11064 -0.01138 -0.00710 17 5 C 1S -0.33719 -0.19082 0.25699 0.01064 0.12449 18 1PX 0.09978 -0.10035 0.00878 -0.02731 0.19029 19 1PY 0.07613 -0.08590 -0.18246 -0.07816 0.11423 20 1PZ -0.08851 0.09587 -0.09872 0.12713 -0.14078 21 6 C 1S -0.25401 0.31616 -0.10320 0.12719 -0.23288 22 1PX -0.10196 -0.13681 0.08777 0.03483 0.00722 23 1PY 0.12108 0.02038 -0.09784 -0.09383 0.15079 24 1PZ 0.15139 0.15804 -0.14989 -0.04466 0.01540 25 7 H 1S -0.12579 0.20263 0.08858 -0.02813 0.20768 26 8 H 1S 0.15102 0.17472 -0.01379 -0.11610 0.17400 27 9 H 1S 0.11842 -0.10621 0.24489 0.03028 -0.06848 28 10 C 1S -0.31826 0.32233 0.18888 -0.03278 0.23913 29 1PX 0.02456 0.07422 -0.01267 -0.03136 0.14365 30 1PY 0.02427 0.04530 0.17895 0.01056 0.16596 31 1PZ -0.00797 -0.03196 0.03871 0.00529 -0.06511 32 11 C 1S 0.36804 0.26025 0.17630 0.10775 -0.22133 33 1PX -0.01916 0.08249 0.11023 0.07724 -0.20033 34 1PY 0.00186 0.03998 -0.12430 -0.01264 -0.03574 35 1PZ 0.01033 -0.03100 -0.08884 -0.03642 0.08843 36 12 H 1S -0.14888 -0.08233 0.24117 -0.00359 0.06487 37 13 H 1S -0.12286 0.19089 -0.04571 0.08856 -0.18387 38 14 H 1S 0.16220 0.12231 0.18649 0.08054 -0.14874 39 15 O 1S -0.03826 0.04949 0.10111 -0.46682 -0.17057 40 1PX -0.03853 -0.07468 0.06052 -0.15653 -0.00896 41 1PY 0.04802 0.00619 -0.09047 0.24143 0.09266 42 1PZ -0.03251 -0.03575 0.01851 0.06531 0.03341 43 16 S 1S 0.03621 -0.02964 -0.05052 0.48304 0.18339 44 1PX 0.03572 -0.03717 -0.00155 0.07597 0.00604 45 1PY 0.00524 -0.05084 0.02052 0.04411 0.00632 46 1PZ 0.02392 -0.05018 0.04851 0.00856 -0.00185 47 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 48 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 49 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 50 1D+2 -0.00693 -0.00903 -0.00030 -0.01231 0.00127 51 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 52 17 O 1S -0.07647 0.00481 0.03299 -0.46372 -0.18795 53 1PX 0.00414 -0.01110 -0.01151 0.22391 0.10925 54 1PY 0.00240 -0.01337 0.00990 -0.00803 -0.01130 55 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02903 56 18 H 1S -0.14102 0.15069 0.19035 -0.00352 0.15956 57 19 H 1S 0.15701 0.17642 0.08391 0.07622 -0.19597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58616 -0.54764 1 1 C 1S -0.03603 0.01099 -0.17092 -0.06877 0.00835 2 1PX 0.21677 -0.13304 0.10661 -0.15181 0.15644 3 1PY 0.05265 0.25654 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839667 Mulliken charges: 1 1 C 0.003126 2 C -0.349677 3 C 0.099442 4 C -0.008100 5 C 0.122892 6 C -0.353785 7 H 0.161897 8 H 0.146560 9 H 0.171408 10 C -0.400778 11 C -0.327587 12 H 0.145140 13 H 0.172583 14 H 0.158192 15 O -0.624143 16 S 1.189846 17 O -0.628676 18 H 0.161327 19 H 0.160333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149686 2 C -0.178270 3 C 0.099442 4 C -0.008100 5 C 0.268032 6 C -0.181202 10 C -0.077553 11 C -0.009062 15 O -0.624143 16 S 1.189846 17 O -0.628676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4729 Y= 0.3393 Z= 0.0816 Tot= 2.4974 N-N= 3.477628427986D+02 E-N=-6.237532016915D+02 KE=-3.449013078781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928019 2 O -1.109370 -1.039644 3 O -1.070090 -0.910579 4 O -1.018430 -1.022801 5 O -0.994990 -1.003381 6 O -0.902398 -0.909154 7 O -0.850856 -0.862412 8 O -0.774923 -0.775784 9 O -0.749839 -0.639443 10 O -0.719564 -0.713610 11 O -0.636352 -0.628315 12 O -0.612129 -0.580058 13 O -0.603509 -0.608287 14 O -0.586163 -0.493970 15 O -0.547643 -0.401870 16 O -0.543865 -0.468377 17 O -0.528226 -0.520655 18 O -0.521178 -0.435117 19 O -0.514939 -0.520545 20 O -0.494119 -0.478165 21 O -0.473590 -0.384961 22 O -0.457190 -0.441291 23 O -0.444291 -0.383629 24 O -0.437597 -0.394407 25 O -0.426632 -0.333327 26 O -0.405892 -0.387271 27 O -0.375548 -0.363666 28 O -0.350535 -0.278901 29 O -0.314143 -0.337426 30 V -0.032858 -0.297186 31 V -0.015024 -0.161484 32 V 0.014968 -0.156413 33 V 0.024359 -0.268642 34 V 0.047549 -0.207673 35 V 0.079099 -0.202453 36 V 0.097065 -0.079999 37 V 0.130779 -0.220403 38 V 0.134651 -0.223533 39 V 0.148245 -0.239202 40 V 0.163241 -0.183415 41 V 0.169334 -0.213333 42 V 0.184619 -0.243101 43 V 0.193208 -0.210238 44 V 0.202723 -0.185520 45 V 0.207498 -0.241328 46 V 0.209041 -0.240920 47 V 0.211130 -0.227796 48 V 0.215970 -0.239452 49 V 0.219398 -0.240659 50 V 0.221914 -0.234873 51 V 0.226231 -0.247098 52 V 0.233678 -0.249050 53 V 0.269962 -0.070477 54 V 0.280094 -0.125985 55 V 0.285780 -0.105898 56 V 0.291389 -0.109246 57 V 0.322454 -0.042690 Total kinetic energy from orbitals=-3.449013078781D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FTS|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.544741622,0 .4335546461,1.7306085777|C,0.2035021425,-0.7853768715,1.1610653571|C,- 1.0401422927,-0.9164753153,0.3735733258|C,-1.557533399,0.3509608068,-0 .2094788257|C,-0.6968147558,1.5467405727,0.0026625076|C,0.0862344573,1 .6343587256,1.1459734945|H,-2.5569181913,-2.2383293883,-0.3488058805|H ,1.2660893317,0.4784106899,2.5491657789|H,0.6281953037,-1.709466447,1. 5579632288|C,-1.6458851167,-2.1025923532,0.2137617636|C,-2.7204337501, 0.4543364191,-0.8669172603|H,-0.9048241385,2.4263275021,-0.6093119005| H,0.4615046863,2.5902285579,1.4976288575|H,-3.0836471545,1.3787885084, -1.2931354206|O,0.6634149408,0.8159564241,-1.1777223678|S,1.4193787263 ,-0.3730138509,-0.7532864701|O,2.775437086,-0.4563230547,-0.3081378747 |H,-1.2779680621,-3.0207487037,0.6455984365|H,-3.3936284359,-0.3770518 681,-1.0235783278||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMS D=4.968e-009|RMSF=5.672e-006|Dipole=-0.9713889,-0.1460438,0.0214563|PG =C01 [X(C8H8O2S1)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:16:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.544741622,0.4335546461,1.7306085777 C,0,0.2035021425,-0.7853768715,1.1610653571 C,0,-1.0401422927,-0.9164753153,0.3735733258 C,0,-1.557533399,0.3509608068,-0.2094788257 C,0,-0.6968147558,1.5467405727,0.0026625076 C,0,0.0862344573,1.6343587256,1.1459734945 H,0,-2.5569181913,-2.2383293883,-0.3488058805 H,0,1.2660893317,0.4784106899,2.5491657789 H,0,0.6281953037,-1.709466447,1.5579632288 C,0,-1.6458851167,-2.1025923532,0.2137617636 C,0,-2.7204337501,0.4543364191,-0.8669172603 H,0,-0.9048241385,2.4263275021,-0.6093119005 H,0,0.4615046863,2.5902285579,1.4976288575 H,0,-3.0836471545,1.3787885084,-1.2931354206 O,0,0.6634149408,0.8159564241,-1.1777223678 S,0,1.4193787263,-0.3730138509,-0.7532864701 O,0,2.775437086,-0.4563230547,-0.3081378747 H,0,-1.2779680621,-3.0207487037,0.6455984365 H,0,-3.3936284359,-0.3770518681,-1.0235783278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.9436 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8065 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4021 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3358 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2279 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9026 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4879 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2049 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4627 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3317 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3003 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0405 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6124 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2096 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 90.9211 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2157 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 97.4185 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.5007 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0578 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1641 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1515 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6749 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.4099 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4459 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5168 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0371 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 119.2206 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.6218 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.887 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.5922 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 160.9085 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 2.3878 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2339 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.2656 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.0539 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.0223 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.6428 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.0714 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -177.129 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.1569 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.203 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.7653 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.0889 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.9429 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.6633 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 0.4239 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.0272 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -179.2665 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.6543 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 165.0826 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 68.4175 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 148.3519 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -15.9112 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -112.5763 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5272 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.6517 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.5571 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.264 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3406 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -159.7207 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.0414 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.8974 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -65.9756 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 104.9632 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -68.5741 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 51.4563 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) 173.9762 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) -106.3474 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 0.544742 0.433555 1.730609 2 6 0 0.203502 -0.785377 1.161065 3 6 0 -1.040142 -0.916475 0.373573 4 6 0 -1.557533 0.350961 -0.209479 5 6 0 -0.696815 1.546741 0.002663 6 6 0 0.086234 1.634359 1.145973 7 1 0 -2.556918 -2.238329 -0.348806 8 1 0 1.266089 0.478411 2.549166 9 1 0 0.628195 -1.709466 1.557963 10 6 0 -1.645885 -2.102592 0.213762 11 6 0 -2.720434 0.454336 -0.866917 12 1 0 -0.904824 2.426328 -0.609312 13 1 0 0.461505 2.590229 1.497629 14 1 0 -3.083647 1.378789 -1.293135 15 8 0 0.663415 0.815956 -1.177722 16 16 0 1.419379 -0.373014 -0.753286 17 8 0 2.775437 -0.456323 -0.308138 18 1 0 -1.277968 -3.020749 0.645598 19 1 0 -3.393628 -0.377052 -1.023578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.485152 1.477830 0.000000 4 C 2.861874 2.504177 1.487964 0.000000 5 C 2.401342 2.755220 2.514534 1.488533 0.000000 6 C 1.412076 2.422623 2.893455 2.487234 1.388525 7 H 4.591647 3.465646 2.137695 2.778958 4.232053 8 H 1.091966 2.157098 3.463757 3.949583 3.388067 9 H 2.151583 1.091711 2.194303 3.485200 3.844151 10 C 3.678547 2.460218 1.341394 2.491357 3.776629 11 C 4.172402 3.768157 2.498264 1.339869 2.458567 12 H 3.398178 3.831144 3.486933 2.212022 1.091537 13 H 2.170818 3.402139 3.976860 3.464831 2.159976 14 H 4.816814 4.638110 3.496007 2.135361 2.721079 15 O 2.935763 2.871536 2.882698 2.467048 1.943599 16 S 2.754138 2.305025 2.759421 3.111571 2.955536 17 O 3.150297 2.980215 3.903219 4.408636 4.020621 18 H 4.053607 2.730814 2.135070 3.489662 4.648985 19 H 4.873745 4.228327 2.789607 2.136353 3.467990 6 7 8 9 10 6 C 0.000000 7 H 4.921213 0.000000 8 H 2.167308 5.513103 0.000000 9 H 3.412422 3.749722 2.485196 0.000000 10 C 4.223039 1.079300 4.538203 2.670743 0.000000 11 C 3.649872 2.746930 5.250007 4.666412 2.976644 12 H 2.165742 4.955432 4.299212 4.914471 4.662375 13 H 1.085438 5.986248 2.492561 4.303348 5.302073 14 H 4.007832 3.775281 5.873173 5.607482 4.056835 15 O 2.530313 4.515120 3.790363 3.723302 3.973289 16 S 3.068225 4.410663 3.413885 2.784592 3.649995 17 O 3.703674 5.622385 3.363933 3.108593 4.746648 18 H 4.876623 1.799092 4.726512 2.487032 1.079285 19 H 4.567513 2.149362 5.933741 4.961326 2.750110 11 12 13 14 15 11 C 0.000000 12 H 2.692870 0.000000 13 H 4.503093 2.516529 0.000000 14 H 1.080832 2.512414 4.671622 0.000000 15 O 3.417280 2.318568 3.216569 3.790854 0.000000 16 S 4.223206 3.641285 3.842518 4.861840 1.471488 17 O 5.598762 4.684517 4.230432 6.218257 2.614481 18 H 4.055198 5.602203 5.935890 5.135669 4.670522 19 H 1.081175 3.771565 5.479351 1.803254 4.231623 16 17 18 19 16 S 0.000000 17 O 1.429682 0.000000 18 H 4.030268 4.890397 0.000000 19 H 4.820592 6.210918 3.775090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571629 -0.375961 1.729706 2 6 0 -0.205078 0.821737 1.131561 3 6 0 1.051788 0.913824 0.359686 4 6 0 1.560073 -0.376390 -0.179788 5 6 0 0.679762 -1.554004 0.052602 6 6 0 -0.121265 -1.598826 1.185894 7 1 0 2.597326 2.194236 -0.376246 8 1 0 -1.305565 -0.388018 2.538151 9 1 0 -0.622705 1.762280 1.495979 10 6 0 1.676267 2.086693 0.175998 11 6 0 2.731025 -0.513911 -0.816347 12 1 0 0.884551 -2.453199 -0.531318 13 1 0 -0.514956 -2.539266 1.558392 14 1 0 3.087614 -1.454812 -1.210994 15 8 0 -0.652555 -0.838467 -1.168266 16 16 0 -1.398108 0.372071 -0.788757 17 8 0 -2.759316 0.486163 -0.366752 18 1 0 1.314805 3.021524 0.576366 19 1 0 3.417963 0.303581 -0.985946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589248 0.9422112 0.8589559 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080221649881 -0.710463375571 3.268671351886 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 -0.387540987541 1.552857790305 2.138340293824 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 1.987590588102 1.726877547049 0.679707910295 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 2.948111055719 -0.711273120312 -0.339749763659 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 1.284563234468 -2.936642323967 0.099403162086 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 -0.229157237814 -3.021342545580 2.241014715814 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 4.908234300488 4.146505620483 -0.711002255085 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 -2.467161143319 -0.733247055509 4.796409374387 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 -1.176741755842 3.330225932497 2.826991321356 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 3.167685882034 3.943278868749 0.332588306772 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 5.160890227607 -0.971151011300 -1.542672276366 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 1.671560007651 -4.635875162399 -1.004045912250 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 -0.973126007072 -4.798517957751 2.944933940203 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 5.834745509468 -2.749197045188 -2.288447458759 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 O15 Shell 15 SP 6 bf 39 - 42 -1.233150360951 -1.584473186668 -2.207702298671 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.642041216140 0.703111430853 -1.490534833141 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 O17 Shell 17 SP 6 bf 52 - 55 -5.214351252598 0.918714948952 -0.693061264717 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 2.484621226027 5.709852324728 1.089173157317 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 6.459013553067 0.573685374973 -1.863168533722 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 347.7628427986 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.644062060934E-02 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13046 -0.26547 -0.16747 0.38708 -0.13409 2 1PX 0.01132 -0.06619 -0.03451 0.02424 -0.00240 3 1PY 0.01380 0.00093 -0.01111 -0.04453 -0.13034 4 1PZ -0.05634 0.08341 0.03587 -0.05446 0.00742 5 2 C 1S 0.14401 -0.26341 -0.17425 0.14105 -0.34808 6 1PX -0.01457 -0.06248 -0.03115 -0.09305 -0.05649 7 1PY -0.04761 0.08561 0.03549 -0.13504 -0.03348 8 1PZ -0.03497 0.02215 -0.00339 0.08529 0.01380 9 3 C 1S 0.09589 -0.31215 -0.20572 -0.29257 -0.33515 10 1PX -0.03571 0.02283 -0.00694 -0.14012 0.05903 11 1PY -0.02633 0.06634 0.01799 -0.06309 -0.17928 12 1PZ 0.00354 -0.00079 -0.00964 0.08624 -0.06568 13 4 C 1S 0.07717 -0.33120 -0.20280 -0.31857 0.28879 14 1PX -0.03658 0.05968 -0.00520 -0.13758 0.07034 15 1PY 0.00482 -0.00398 -0.01203 -0.09000 -0.19271 16 1PZ 0.01454 -0.03319 -0.02214 0.06770 -0.07198 17 5 C 1S 0.08925 -0.31021 -0.14158 0.10935 0.37107 18 1PX -0.02673 0.01369 -0.03193 -0.12447 0.05113 19 1PY 0.03927 -0.09044 -0.02804 -0.04171 0.01022 20 1PZ 0.01722 -0.04572 -0.04843 0.11697 -0.00383 21 6 C 1S 0.10122 -0.27313 -0.14402 0.35312 0.16288 22 1PX -0.00171 -0.03620 -0.02181 -0.02676 0.07559 23 1PY 0.04798 -0.09257 -0.04755 0.08848 -0.04914 24 1PZ -0.02355 0.05760 0.00838 0.00738 -0.09756 25 7 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 26 8 H 1S 0.03843 -0.07348 -0.05425 0.14773 -0.05683 27 9 H 1S 0.04678 -0.07389 -0.06399 0.03667 -0.16197 28 10 C 1S 0.02724 -0.13588 -0.11835 -0.31358 -0.33669 29 1PX -0.01405 0.03614 0.02339 0.02108 0.08533 30 1PY -0.01845 0.07561 0.05403 0.10386 0.07290 31 1PZ 0.00299 -0.00849 -0.00912 0.00720 -0.03918 32 11 C 1S 0.01832 -0.14984 -0.12294 -0.34719 0.30611 33 1PX -0.01550 0.07823 0.04870 0.08865 -0.09073 34 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 35 1PZ 0.00751 -0.04282 -0.03231 -0.05183 0.03911 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17205 37 13 H 1S 0.02615 -0.07595 -0.04269 0.13014 0.06584 38 14 H 1S 0.00530 -0.04992 -0.04147 -0.11961 0.14042 39 15 O 1S 0.38061 -0.21638 0.61726 -0.07585 0.03556 40 1PX -0.12130 -0.03940 -0.10596 0.01917 0.03750 41 1PY 0.16579 -0.03560 0.17021 -0.03689 -0.03340 42 1PZ 0.08657 -0.05817 0.03301 0.02403 0.02381 43 16 S 1S 0.60943 0.10619 0.10001 -0.04457 -0.02020 44 1PX -0.12715 -0.26909 0.26940 0.00178 -0.05262 45 1PY -0.16400 0.07767 -0.24158 0.01687 -0.02018 46 1PZ 0.06212 0.02621 -0.14684 0.04500 -0.02513 47 1D 0 -0.04558 -0.01300 -0.01205 0.00824 -0.00665 48 1D+1 -0.04296 -0.02580 0.00204 0.00744 -0.00662 49 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 50 1D+2 0.03780 0.04199 -0.05625 -0.00151 0.00712 51 1D-2 -0.05141 0.00479 -0.04213 0.00734 -0.00320 52 17 O 1S 0.46270 0.40689 -0.38587 -0.02772 0.07630 53 1PX 0.25082 0.14056 -0.09903 -0.01002 0.00909 54 1PY -0.04847 -0.00707 -0.02096 0.00249 -0.00684 55 1PZ -0.07108 -0.05440 0.01865 0.01520 -0.01369 56 18 H 1S 0.00968 -0.04318 -0.04043 -0.10478 -0.14793 57 19 H 1S 0.00557 -0.05134 -0.04643 -0.15121 0.08968 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29100 0.27481 -0.05392 -0.15731 0.20193 2 1PX -0.03890 -0.05560 -0.02954 0.02266 -0.10864 3 1PY 0.18126 -0.22789 0.22439 -0.04581 0.08965 4 1PZ 0.02156 0.06786 -0.00050 -0.07958 0.08441 5 2 C 1S 0.27439 -0.24972 0.27638 0.03124 -0.13711 6 1PX -0.11083 -0.08291 -0.11753 -0.00707 -0.19286 7 1PY -0.09738 -0.06291 0.14262 0.07565 -0.14523 8 1PZ 0.10494 0.08881 0.10145 -0.12674 0.12194 9 3 C 1S -0.13669 -0.13256 -0.22260 -0.01160 -0.20530 10 1PX -0.08545 0.19022 -0.12506 -0.08293 0.15202 11 1PY -0.14359 0.18826 0.25551 0.04219 -0.01516 12 1PZ 0.03766 -0.06498 0.12047 0.01199 -0.10747 13 4 C 1S 0.11433 -0.15251 -0.23520 -0.09447 0.19071 14 1PX 0.19111 0.21738 0.07346 0.05182 -0.08653 15 1PY 0.01451 0.05182 -0.27495 -0.00487 -0.16360 16 1PZ -0.09946 -0.09083 -0.11064 -0.01138 -0.00710 17 5 C 1S -0.33719 -0.19082 0.25699 0.01064 0.12449 18 1PX 0.09978 -0.10035 0.00878 -0.02731 0.19029 19 1PY 0.07613 -0.08590 -0.18246 -0.07816 0.11423 20 1PZ -0.08851 0.09587 -0.09872 0.12713 -0.14078 21 6 C 1S -0.25401 0.31616 -0.10320 0.12719 -0.23288 22 1PX -0.10196 -0.13681 0.08777 0.03483 0.00722 23 1PY 0.12108 0.02038 -0.09784 -0.09383 0.15079 24 1PZ 0.15139 0.15804 -0.14989 -0.04466 0.01540 25 7 H 1S -0.12579 0.20263 0.08858 -0.02813 0.20768 26 8 H 1S 0.15102 0.17472 -0.01379 -0.11610 0.17400 27 9 H 1S 0.11842 -0.10621 0.24489 0.03028 -0.06848 28 10 C 1S -0.31826 0.32233 0.18888 -0.03278 0.23913 29 1PX 0.02456 0.07422 -0.01267 -0.03136 0.14365 30 1PY 0.02427 0.04530 0.17895 0.01056 0.16596 31 1PZ -0.00797 -0.03196 0.03871 0.00529 -0.06511 32 11 C 1S 0.36804 0.26025 0.17630 0.10775 -0.22133 33 1PX -0.01916 0.08249 0.11023 0.07724 -0.20033 34 1PY 0.00186 0.03998 -0.12430 -0.01264 -0.03574 35 1PZ 0.01033 -0.03100 -0.08884 -0.03642 0.08843 36 12 H 1S -0.14888 -0.08233 0.24117 -0.00359 0.06487 37 13 H 1S -0.12286 0.19089 -0.04571 0.08856 -0.18387 38 14 H 1S 0.16220 0.12231 0.18649 0.08054 -0.14874 39 15 O 1S -0.03826 0.04949 0.10111 -0.46682 -0.17057 40 1PX -0.03853 -0.07468 0.06052 -0.15653 -0.00896 41 1PY 0.04802 0.00619 -0.09047 0.24143 0.09266 42 1PZ -0.03251 -0.03575 0.01851 0.06531 0.03341 43 16 S 1S 0.03621 -0.02964 -0.05052 0.48304 0.18339 44 1PX 0.03572 -0.03717 -0.00155 0.07597 0.00604 45 1PY 0.00524 -0.05084 0.02052 0.04411 0.00632 46 1PZ 0.02392 -0.05018 0.04851 0.00856 -0.00185 47 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 48 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 49 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 50 1D+2 -0.00693 -0.00903 -0.00030 -0.01231 0.00127 51 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 52 17 O 1S -0.07647 0.00481 0.03299 -0.46372 -0.18795 53 1PX 0.00414 -0.01110 -0.01151 0.22391 0.10925 54 1PY 0.00240 -0.01337 0.00990 -0.00803 -0.01130 55 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02903 56 18 H 1S -0.14102 0.15069 0.19035 -0.00352 0.15956 57 19 H 1S 0.15701 0.17642 0.08391 0.07622 -0.19597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58616 -0.54764 1 1 C 1S -0.03603 0.01099 -0.17092 -0.06877 0.00835 2 1PX 0.21677 -0.13304 0.10661 -0.15181 0.15644 3 1PY 0.05265 0.25654 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839667 Mulliken charges: 1 1 C 0.003126 2 C -0.349677 3 C 0.099442 4 C -0.008100 5 C 0.122892 6 C -0.353785 7 H 0.161897 8 H 0.146560 9 H 0.171408 10 C -0.400778 11 C -0.327587 12 H 0.145140 13 H 0.172583 14 H 0.158192 15 O -0.624143 16 S 1.189846 17 O -0.628676 18 H 0.161327 19 H 0.160333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149686 2 C -0.178270 3 C 0.099442 4 C -0.008100 5 C 0.268032 6 C -0.181202 10 C -0.077553 11 C -0.009062 15 O -0.624143 16 S 1.189846 17 O -0.628676 APT charges: 1 1 C 0.309516 2 C -0.612412 3 C 0.219197 4 C -0.023537 5 C 0.339105 6 C -0.744526 7 H 0.170387 8 H 0.163257 9 H 0.185956 10 C -0.519311 11 C -0.397935 12 H 0.145208 13 H 0.217047 14 H 0.215828 15 O -0.566503 16 S 1.275791 17 O -0.762048 18 H 0.218237 19 H 0.166716 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472773 2 C -0.426456 3 C 0.219197 4 C -0.023537 5 C 0.484313 6 C -0.527480 10 C -0.130688 11 C -0.015391 15 O -0.566503 16 S 1.275791 17 O -0.762048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4729 Y= 0.3393 Z= 0.0816 Tot= 2.4974 N-N= 3.477628427986D+02 E-N=-6.237532016946D+02 KE=-3.449013078695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928019 2 O -1.109370 -1.039644 3 O -1.070090 -0.910579 4 O -1.018430 -1.022801 5 O -0.994990 -1.003381 6 O -0.902398 -0.909154 7 O -0.850856 -0.862412 8 O -0.774923 -0.775784 9 O -0.749839 -0.639443 10 O -0.719564 -0.713610 11 O -0.636352 -0.628315 12 O -0.612129 -0.580058 13 O -0.603509 -0.608287 14 O -0.586163 -0.493970 15 O -0.547643 -0.401870 16 O -0.543865 -0.468377 17 O -0.528226 -0.520655 18 O -0.521178 -0.435117 19 O -0.514939 -0.520545 20 O -0.494119 -0.478165 21 O -0.473590 -0.384961 22 O -0.457190 -0.441291 23 O -0.444291 -0.383629 24 O -0.437597 -0.394407 25 O -0.426632 -0.333327 26 O -0.405892 -0.387271 27 O -0.375548 -0.363666 28 O -0.350535 -0.278901 29 O -0.314143 -0.337426 30 V -0.032858 -0.297186 31 V -0.015024 -0.161484 32 V 0.014968 -0.156413 33 V 0.024359 -0.268642 34 V 0.047549 -0.207673 35 V 0.079099 -0.202453 36 V 0.097065 -0.079999 37 V 0.130779 -0.220403 38 V 0.134651 -0.223533 39 V 0.148245 -0.239202 40 V 0.163241 -0.183415 41 V 0.169334 -0.213333 42 V 0.184619 -0.243101 43 V 0.193208 -0.210238 44 V 0.202723 -0.185520 45 V 0.207498 -0.241328 46 V 0.209041 -0.240920 47 V 0.211130 -0.227796 48 V 0.215970 -0.239452 49 V 0.219398 -0.240659 50 V 0.221914 -0.234873 51 V 0.226231 -0.247098 52 V 0.233678 -0.249050 53 V 0.269962 -0.070477 54 V 0.280094 -0.125985 55 V 0.285780 -0.105898 56 V 0.291389 -0.109246 57 V 0.322454 -0.042690 Total kinetic energy from orbitals=-3.449013078695D+01 Exact polarizability: 120.746 -11.410 119.327 -18.423 3.484 76.843 Approx polarizability: 95.252 -15.574 98.092 -20.913 3.371 65.970 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 --- -453.5996 -1.1304 -0.9805 -0.2738 0.3313 0.5513 Low frequencies --- 0.8954 57.3971 91.8927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2518894 41.3828125 34.4182482 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 -- -453.5996 57.3971 91.8927 Red. masses -- 9.2002 3.7857 7.4133 Frc consts -- 1.1153 0.0073 0.0369 IR Inten -- 35.5265 0.1065 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 5 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 8 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 9 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 10 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 11 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 12 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 13 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 14 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 15 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 16 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 17 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 18 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 19 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 4 5 6 A A A Frequencies -- 145.7988 175.8348 223.0218 Red. masses -- 6.3128 10.7360 5.6733 Frc consts -- 0.0791 0.1956 0.1663 IR Inten -- 4.2282 6.3236 16.4895 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 3 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 4 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 5 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 7 1 0.23 0.01 0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 8 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 9 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 10 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 11 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 12 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 13 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 14 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 15 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 16 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 17 8 -0.09 0.22 0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 18 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 19 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 7 8 9 A A A Frequencies -- 261.7571 307.3217 329.2944 Red. masses -- 4.4662 12.7363 2.6945 Frc consts -- 0.1803 0.7087 0.1721 IR Inten -- 0.1899 57.4847 7.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 3 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 4 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 5 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 6 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 7 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 8 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 9 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 10 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 11 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 12 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 13 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 14 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 15 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 16 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 17 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 18 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.18 19 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 10 11 12 A A A Frequencies -- 340.1438 402.0452 429.1205 Red. masses -- 11.7597 2.5724 3.0364 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9859 0.1834 7.8672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 4 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 8 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 11 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 14 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 15 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 16 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 17 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 18 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 19 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 13 14 15 A A A Frequencies -- 454.9217 492.4505 550.1953 Red. masses -- 2.7987 3.6321 3.5545 Frc consts -- 0.3413 0.5190 0.6340 IR Inten -- 7.3063 3.6328 2.4775 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 11 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 12 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 17 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 18 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 19 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 17 18 A A A Frequencies -- 599.2465 604.6346 721.5827 Red. masses -- 1.1495 1.4050 3.4748 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5007 4.0227 4.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.04 0.00 0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 3 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 4 6 0.01 -0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 5 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 6 6 0.03 0.00 0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 7 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 8 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 9 1 0.12 0.00 0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 12 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 13 1 0.11 -0.02 0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 14 1 0.18 -0.06 0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 15 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 16 16 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 -0.01 0.00 0.00 18 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 19 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 19 20 21 A A A Frequencies -- 783.7369 824.2808 840.9517 Red. masses -- 1.3369 5.2220 3.0404 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.7226 0.1223 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 4 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 8 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 9 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 12 1 0.40 -0.15 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 13 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 14 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 16 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 19 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 22 23 24 A A A Frequencies -- 863.5391 920.2091 945.9449 Red. masses -- 2.6203 1.4089 1.5571 Frc consts -- 1.1512 0.7029 0.8209 IR Inten -- 4.6653 4.4295 7.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 8 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 9 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 12 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 15 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 16 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 19 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 25 26 27 A A A Frequencies -- 950.0967 981.8098 988.0910 Red. masses -- 1.5577 1.6253 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4858 13.3034 44.2440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 8 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 10 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 11 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 12 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 13 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 16 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 17 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 18 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 19 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 28 29 30 A A A Frequencies -- 1026.0040 1039.1613 1137.3007 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1816 115.8977 13.2742 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 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 4 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 8 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 9 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 11 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 12 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 14 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 19 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1146.7143 1160.5623 1182.5669 Red. masses -- 1.4847 11.1851 1.0784 Frc consts -- 1.1502 8.8762 0.8885 IR Inten -- 40.9079 200.9626 2.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 4 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 7 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 8 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 11 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 12 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 13 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 14 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 15 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 16 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 17 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 18 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 19 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 34 35 36 A A A Frequencies -- 1244.5050 1305.5587 1328.9169 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3008 15.3381 17.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 10 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 12 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 13 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 19 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 37 38 39 A A A Frequencies -- 1344.2632 1371.2675 1435.2418 Red. masses -- 1.3859 2.4110 4.2106 Frc consts -- 1.4755 2.6711 5.1103 IR Inten -- 5.1571 31.9740 6.5399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 7 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 8 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 10 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 11 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 12 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 13 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 14 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.32 0.15 -0.17 0.39 0.19 -0.20 0.01 0.00 -0.01 19 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 40 41 42 A A A Frequencies -- 1499.9616 1604.8873 1763.8612 Red. masses -- 10.2210 8.7242 9.9427 Frc consts -- 13.5489 13.2392 18.2257 IR Inten -- 258.6759 48.8344 7.7382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 7 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 8 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 10 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 11 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 12 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 13 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 16 16 -0.01 0.03 0.02 0.01 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 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 19 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 43 44 45 A A A Frequencies -- 1768.2087 2723.4178 2729.5756 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0101 37.1406 41.5686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.01 -0.07 0.06 0.01 -0.04 0.61 0.12 -0.35 8 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.05 9 1 -0.05 0.00 0.03 -0.01 0.02 0.01 -0.06 0.14 0.05 10 6 0.12 0.21 -0.04 -0.01 0.00 0.00 -0.06 0.04 0.05 11 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 -0.01 0.00 12 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 14 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 -0.03 0.06 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.08 0.10 0.07 0.02 -0.06 -0.02 0.19 -0.60 -0.23 19 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 0.05 0.05 -0.01 46 47 48 A A A Frequencies -- 2736.1599 2739.2813 2750.0876 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5888 34.8311 135.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 2769.2506 2780.2985 2790.1373 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4924 217.5093 151.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 8 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 12 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 13 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 19 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 1157.683291915.431752101.08708 X 0.99861 0.02360 -0.04717 Y -0.02259 0.99950 0.02197 Z 0.04767 -0.02088 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55892 0.94221 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43269 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.77 252.99 320.88 (Kelvin) 376.61 442.17 473.78 489.39 578.45 617.41 654.53 708.53 791.61 862.18 869.93 1038.20 1127.62 1185.95 1209.94 1242.44 1323.97 1361.00 1366.98 1412.60 1421.64 1476.19 1495.12 1636.32 1649.86 1669.79 1701.45 1790.56 1878.41 1912.01 1934.09 1972.95 2064.99 2158.11 2309.07 2537.80 2544.05 3918.39 3927.25 3936.72 3941.21 3956.76 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103173D-43 -43.986433 -101.282504 Total V=0 0.273577D+17 16.437080 37.847775 Vib (Bot) 0.155976D-57 -57.806944 -133.105407 Vib (Bot) 1 0.359886D+01 0.556165 1.280616 Vib (Bot) 2 0.223670D+01 0.349609 0.805003 Vib (Bot) 3 0.139241D+01 0.143767 0.331036 Vib (Bot) 4 0.114389D+01 0.058386 0.134438 Vib (Bot) 5 0.885796D+00 -0.052666 -0.121269 Vib (Bot) 6 0.741388D+00 -0.129955 -0.299232 Vib (Bot) 7 0.616246D+00 -0.210246 -0.484109 Vib (Bot) 8 0.567660D+00 -0.245912 -0.566233 Vib (Bot) 9 0.545852D+00 -0.262925 -0.605407 Vib (Bot) 10 0.442660D+00 -0.353930 -0.814954 Vib (Bot) 11 0.406315D+00 -0.391137 -0.900625 Vib (Bot) 12 0.375450D+00 -0.425448 -0.979629 Vib (Bot) 13 0.335975D+00 -0.473693 -1.090718 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254645 Vib (Bot) 15 0.249372D+00 -0.603152 -1.388808 Vib (Bot) 16 0.245781D+00 -0.609452 -1.403315 Vib (V=0) 0.413589D+03 2.616569 6.024873 Vib (V=0) 1 0.413342D+01 0.616310 1.419106 Vib (V=0) 2 0.279191D+01 0.445901 1.026725 Vib (V=0) 3 0.197946D+01 0.296547 0.682824 Vib (V=0) 4 0.174840D+01 0.242640 0.558699 Vib (V=0) 5 0.151717D+01 0.181034 0.416847 Vib (V=0) 6 0.139423D+01 0.144336 0.332346 Vib (V=0) 7 0.129357D+01 0.111791 0.257409 Vib (V=0) 8 0.125646D+01 0.099150 0.228301 Vib (V=0) 9 0.124024D+01 0.093506 0.215305 Vib (V=0) 10 0.116779D+01 0.067366 0.155116 Vib (V=0) 11 0.114428D+01 0.058531 0.134773 Vib (V=0) 12 0.112527D+01 0.051257 0.118023 Vib (V=0) 13 0.110239D+01 0.042337 0.097485 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105714D+01 0.024134 0.055570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772675D+06 5.887997 13.557613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001248 0.000016891 0.000005656 2 6 0.000007446 -0.000007407 -0.000005860 3 6 -0.000002459 0.000001260 0.000000220 4 6 -0.000001501 -0.000000583 -0.000002429 5 6 -0.000003908 -0.000002114 -0.000011611 6 6 0.000013590 -0.000005350 0.000008642 7 1 -0.000000137 0.000000030 -0.000000116 8 1 -0.000001034 0.000000236 0.000000790 9 1 -0.000001087 -0.000000891 0.000001916 10 6 0.000001141 0.000000081 -0.000000803 11 6 0.000001263 -0.000001216 -0.000001885 12 1 -0.000002192 0.000002802 0.000003138 13 1 -0.000000479 0.000000124 0.000001169 14 1 0.000000036 -0.000000017 0.000000096 15 8 -0.000014218 0.000013191 0.000000780 16 16 0.000007660 -0.000017165 -0.000007129 17 8 -0.000005583 0.000000236 0.000007773 18 1 0.000000039 -0.000000142 -0.000000020 19 1 0.000000175 0.000000033 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017165 RMS 0.000005674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019080 RMS 0.000005164 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 --- -0.06425 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06073 0.07775 0.07987 0.08516 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18471 0.22903 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28710 0.36839 0.37731 0.39064 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75673 0.76880 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77734 -0.21987 0.18898 -0.18256 0.16064 R2 R1 D31 R10 D21 1 0.15881 -0.15196 -0.14971 -0.14622 0.14243 Angle between quadratic step and forces= 77.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021812 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00001 0.00001 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67287 -0.00001 0.00000 0.00018 0.00018 3.67305 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78071 0.00001 0.00000 0.00002 0.00002 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A5 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.01070 0.00000 0.00000 0.00002 0.00002 2.01072 A8 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 -0.00001 0.00000 0.00001 0.00001 2.01237 A11 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08763 0.00000 0.00000 0.00007 0.00007 2.08770 A14 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58687 -0.00001 0.00000 -0.00015 -0.00015 1.58672 A16 2.11561 -0.00001 0.00000 -0.00005 -0.00005 2.11557 A17 1.70027 0.00001 0.00000 -0.00003 -0.00003 1.70025 A18 1.66680 0.00001 0.00000 0.00010 0.00010 1.66690 A19 2.06050 0.00000 0.00000 0.00003 0.00003 2.06052 A20 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08079 -0.00002 0.00000 -0.00002 -0.00002 2.08077 A29 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 D1 -0.46927 0.00000 0.00000 0.00003 0.00003 -0.46924 D2 3.04721 0.00000 0.00000 0.00005 0.00005 3.04726 D3 2.80838 0.00000 0.00000 0.00001 0.00001 2.80839 D4 0.04167 0.00000 0.00000 0.00003 0.00003 0.04170 D5 -0.00408 0.00000 0.00000 0.00002 0.00002 -0.00406 D6 -2.98915 0.00000 0.00000 -0.00005 -0.00005 -2.98920 D7 3.00291 0.00000 0.00000 0.00005 0.00005 3.00296 D8 0.01784 0.00000 0.00000 -0.00002 -0.00002 0.01782 D9 0.41264 0.00000 0.00000 0.00010 0.00010 0.41275 D10 -2.72396 0.00000 0.00000 0.00008 0.00008 -2.72388 D11 -3.09148 0.00000 0.00000 0.00008 0.00008 -3.09140 D12 0.05510 0.00000 0.00000 0.00005 0.00005 0.05515 D13 0.07336 0.00000 0.00000 -0.00027 -0.00027 0.07309 D14 -3.05023 0.00000 0.00000 -0.00038 -0.00038 -3.05061 D15 -3.07333 0.00000 0.00000 -0.00024 -0.00024 -3.07357 D16 0.08627 0.00000 0.00000 -0.00035 -0.00035 0.08592 D17 3.13572 0.00000 0.00000 -0.00001 -0.00001 3.13571 D18 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D19 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D20 -3.12879 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D21 -0.53502 0.00000 0.00000 0.00033 0.00033 -0.53469 D22 2.88123 0.00000 0.00000 0.00025 0.00025 2.88149 D23 1.19411 0.00000 0.00000 0.00022 0.00022 1.19433 D24 2.58923 0.00000 0.00000 0.00044 0.00044 2.58967 D25 -0.27770 0.00000 0.00000 0.00036 0.00036 -0.27734 D26 -1.96483 0.00000 0.00000 0.00033 0.00033 -1.96450 D27 -3.13334 0.00000 0.00000 0.00003 0.00003 -3.13331 D28 0.01138 0.00000 0.00000 0.00003 0.00003 0.01140 D29 0.02718 0.00000 0.00000 -0.00009 -0.00009 0.02709 D30 -3.11129 0.00000 0.00000 -0.00009 -0.00009 -3.11138 D31 0.51209 0.00000 0.00000 -0.00020 -0.00020 0.51189 D32 -2.78765 0.00000 0.00000 -0.00012 -0.00012 -2.78777 D33 -2.91542 0.00000 0.00000 -0.00011 -0.00011 -2.91553 D34 0.06802 0.00000 0.00000 -0.00004 -0.00004 0.06798 D35 -1.15149 0.00001 0.00000 -0.00002 -0.00002 -1.15151 D36 1.83195 0.00001 0.00000 0.00006 0.00006 1.83201 D37 -1.19684 0.00001 0.00000 0.00001 0.00001 -1.19683 D38 0.89808 0.00001 0.00000 0.00005 0.00005 0.89814 D39 3.03646 0.00001 0.00000 0.00002 0.00002 3.03648 D40 -1.85611 0.00002 0.00000 0.00024 0.00024 -1.85587 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.857115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,15) 1.9436 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8065 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4021 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2279 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9026 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2049 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4627 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0405 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6124 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2096 -DE/DX = 0.0 ! ! A15 A(4,5,15) 90.9211 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2157 -DE/DX = 0.0 ! ! A17 A(6,5,15) 97.4185 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5007 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0578 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1641 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1515 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6749 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4099 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4459 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.5168 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0371 -DE/DX = 0.0 ! ! A28 A(5,15,16) 119.2206 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.6218 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.887 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5922 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9085 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3878 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2339 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2656 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0539 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0223 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6428 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.0714 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.129 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1569 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.203 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.7653 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.0889 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.9429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.6633 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 0.4239 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.0272 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -179.2665 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6543 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.0826 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 68.4175 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3519 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.9112 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -112.5763 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5272 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.6517 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5571 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.264 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7207 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0414 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8974 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -65.9756 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 104.9632 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -68.5741 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 51.4563 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) 173.9762 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) -106.3474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.544741622,0.4335546461,1.7306085777|C,0.20 35021425,-0.7853768715,1.1610653571|C,-1.0401422927,-0.9164753153,0.37 35733258|C,-1.557533399,0.3509608068,-0.2094788257|C,-0.6968147558,1.5 467405727,0.0026625076|C,0.0862344573,1.6343587256,1.1459734945|H,-2.5 569181913,-2.2383293883,-0.3488058805|H,1.2660893317,0.4784106899,2.54 91657789|H,0.6281953037,-1.709466447,1.5579632288|C,-1.6458851167,-2.1 025923532,0.2137617636|C,-2.7204337501,0.4543364191,-0.8669172603|H,-0 .9048241385,2.4263275021,-0.6093119005|H,0.4615046863,2.5902285579,1.4 976288575|H,-3.0836471545,1.3787885084,-1.2931354206|O,0.6634149408,0. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:16:40 2018.