Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo ts.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 -1.3172 0.64516 0. C -2.14563 1.68303 0.2598 C -3.32938 1.52831 1.1015 C -3.62465 0.19926 1.63342 C -2.70064 -0.88242 1.3021 C -1.60452 -0.66999 0.5365 H -4.11447 3.49076 0.70983 H -0.4275 0.75996 -0.6155 H -1.95333 2.67762 -0.14369 C -4.20437 2.56484 1.26442 C -4.79948 -0.06686 2.2952 H -2.9318 -1.87038 1.69959 H -0.91127 -1.47653 0.29708 H -5.35451 0.695 2.83164 S -6.17276 0.2484 0.47424 O -5.92937 -0.86781 -0.38009 O -5.87662 1.65602 0.28732 H -5.04146 -1.06803 2.6311 H -4.98068 2.59268 2.02092 Add virtual bond connecting atoms O17 and C10 Dist= 4.04D+00. Add virtual bond connecting atoms O17 and H19 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3531 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4491 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4617 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3662 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3744 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3538 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1394 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4266 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4505 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.1646 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2406 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8951 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7046 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3727 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9203 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0154 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.489 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.1363 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5975 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4352 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6185 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0299 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3516 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8173 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6484 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5336 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.3032 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.1145 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.1393 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 101.1967 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.2492 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.6563 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.2745 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.426 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.3387 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 120.8607 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 113.654 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2977 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1642 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2524 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0286 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7327 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.5394 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1647 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.7465 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9427 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.8121 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6159 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9212 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.9744 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0712 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1756 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2543 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 114.3394 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -166.9341 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.7272 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -58.6421 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 20.0845 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.3216 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7309 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.3038 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.7487 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.1542 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 176.0005 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.1502 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 3.3049 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.834 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4735 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2207 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4718 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.8815 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.8903 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.4003 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.3307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317204 0.645161 0.000000 2 6 0 -2.145627 1.683030 0.259796 3 6 0 -3.329376 1.528314 1.101501 4 6 0 -3.624645 0.199259 1.633421 5 6 0 -2.700642 -0.882416 1.302101 6 6 0 -1.604519 -0.669988 0.536498 7 1 0 -4.114472 3.490764 0.709827 8 1 0 -0.427496 0.759959 -0.615501 9 1 0 -1.953329 2.677620 -0.143686 10 6 0 -4.204365 2.564838 1.264419 11 6 0 -4.799477 -0.066856 2.295199 12 1 0 -2.931797 -1.870382 1.699589 13 1 0 -0.911268 -1.476526 0.297075 14 1 0 -5.354509 0.694997 2.831639 15 16 0 -6.172756 0.248402 0.474242 16 8 0 -5.929370 -0.867815 -0.380085 17 8 0 -5.876621 1.656020 0.287316 18 1 0 -5.041460 -1.068029 2.631100 19 1 0 -4.980676 2.592680 2.020924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353126 0.000000 3 C 2.458068 1.460707 0.000000 4 C 2.862023 2.505178 1.461680 0.000000 5 C 2.437798 2.824173 2.499433 1.460676 0.000000 6 C 1.449137 2.430238 2.850770 2.457588 1.353794 7 H 4.052903 2.710495 2.149650 3.453543 4.634049 8 H 1.087934 2.137798 3.458233 3.948898 3.397320 9 H 2.134523 1.090406 2.182865 3.477597 3.914414 10 C 3.690476 2.454639 1.366210 2.463372 3.761139 11 C 4.230973 3.774637 2.476021 1.374408 2.460994 12 H 3.438527 3.913797 3.473746 2.183536 1.089728 13 H 2.180503 3.392319 3.939976 3.457816 2.136563 14 H 4.931581 4.229363 2.790871 2.161923 3.445392 15 S 4.894763 4.280410 3.180635 2.799818 3.744286 16 O 4.868843 4.607925 3.833601 3.241082 3.640693 17 O 4.678960 3.731193 2.677249 3.000924 4.190500 18 H 4.871118 4.645133 3.465819 2.146799 2.698170 19 H 4.614975 3.459268 2.169102 2.778029 4.218004 6 7 8 9 10 6 C 0.000000 7 H 4.862280 0.000000 8 H 2.181108 4.775728 0.000000 9 H 3.433773 2.461753 2.495636 0.000000 10 C 4.213451 1.083048 4.588728 2.657563 0.000000 11 C 3.696560 3.954655 5.316955 4.645521 2.888335 12 H 2.134337 5.578551 4.306955 5.003937 4.634650 13 H 1.090149 5.924935 2.463472 4.305472 5.302157 14 H 4.603616 3.722377 6.013522 4.934712 2.697279 15 S 4.660054 3.847719 5.870029 4.907800 3.140831 16 O 4.425336 4.845511 5.742446 5.332438 4.178892 17 O 4.870653 2.578754 5.595620 4.076966 2.139421 18 H 4.044547 5.033209 5.930482 5.591590 3.970676 19 H 4.924120 1.809928 5.571450 3.722577 1.084313 11 12 13 14 15 11 C 0.000000 12 H 2.663773 0.000000 13 H 4.593238 2.490925 0.000000 14 H 1.084550 3.705704 5.557150 0.000000 15 S 2.302426 4.061347 5.539857 2.535014 0.000000 16 O 3.012530 3.783600 5.100041 3.617737 1.426552 17 O 2.856595 4.806456 5.870917 2.769431 1.450526 18 H 1.083389 2.441754 4.761620 1.801798 2.768548 19 H 2.679775 4.921390 6.007510 2.097191 3.051052 16 17 18 19 16 O 0.000000 17 O 2.611120 0.000000 18 H 3.145744 3.689344 0.000000 19 H 4.317394 2.164589 3.711711 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788275 0.121420 -0.757208 2 6 0 1.959852 1.159289 -0.497412 3 6 0 0.776103 1.004573 0.344293 4 6 0 0.480834 -0.324482 0.876213 5 6 0 1.404837 -1.406157 0.544893 6 6 0 2.500960 -1.193729 -0.220710 7 1 0 -0.008993 2.967023 -0.047381 8 1 0 3.677983 0.236218 -1.372709 9 1 0 2.152150 2.153879 -0.900894 10 6 0 -0.098886 2.041097 0.507211 11 6 0 -0.693998 -0.590597 1.537991 12 1 0 1.173682 -2.394123 0.942381 13 1 0 3.194211 -2.000267 -0.460133 14 1 0 -1.249030 0.171256 2.074431 15 16 0 -2.067277 -0.275339 -0.282966 16 8 0 -1.823891 -1.391556 -1.137293 17 8 0 -1.771142 1.132279 -0.469892 18 1 0 -0.935981 -1.591770 1.873892 19 1 0 -0.875197 2.068939 1.263716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591970 0.8111626 0.6863645 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.269076312264 0.229450894036 -1.430915595311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.703583598919 2.190738969136 -0.939972304892 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 1.466622196903 1.898367962569 0.650619629789 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 0.908644806528 -0.613182037444 1.655802754393 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 2.654757548769 -2.657251444364 1.029698692046 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 4.726129801926 -2.255820573444 -0.417081304470 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 -0.016994460219 5.606860920397 -0.089536963583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.950380757100 0.446387778504 -2.594043919828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.066974038711 4.070241706092 -1.702442784441 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 -0.186867503389 3.857114350585 0.958490031906 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 -1.311465894556 -1.116066644448 2.906381935162 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 2.217938019858 -4.524236639951 1.780842153154 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 6.036184427432 -3.779956428279 -0.869525204384 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 -2.360324458483 0.323626814274 3.920106621887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.906587145403 -0.520315523565 -0.534728094599 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.446654130516 -2.629659930023 -2.149172152529 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.346973261367 2.139697030727 -0.887967041715 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.768747376492 -3.008009454337 3.541142832924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.653882690586 3.909728014949 2.388077300065 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 340.9800757044 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) = -0.536667675681E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.75D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.39D-06 Max=9.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.47D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.65D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=5.17D-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 -- -1.16629 -1.09766 -1.08050 -1.01667 -0.99074 Alpha occ. eigenvalues -- -0.90378 -0.84694 -0.77365 -0.74540 -0.71326 Alpha occ. eigenvalues -- -0.63358 -0.61116 -0.59209 -0.56308 -0.54121 Alpha occ. eigenvalues -- -0.53450 -0.52786 -0.51693 -0.51032 -0.49673 Alpha occ. eigenvalues -- -0.47902 -0.45446 -0.43798 -0.43399 -0.42348 Alpha occ. eigenvalues -- -0.40080 -0.37968 -0.34210 -0.31080 Alpha virt. eigenvalues -- -0.03729 -0.00636 0.02346 0.03159 0.04506 Alpha virt. eigenvalues -- 0.09258 0.10479 0.13986 0.14219 0.15734 Alpha virt. eigenvalues -- 0.16831 0.18070 0.18690 0.19317 0.20602 Alpha virt. eigenvalues -- 0.20766 0.21262 0.21402 0.21433 0.22249 Alpha virt. eigenvalues -- 0.22405 0.22596 0.23208 0.28604 0.29536 Alpha virt. eigenvalues -- 0.30158 0.30640 0.33740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16629 -1.09766 -1.08050 -1.01667 -0.99074 1 1 C 1S 0.01581 0.28539 -0.14903 0.36741 0.17297 2 1PX -0.00888 -0.09538 0.04151 -0.04034 -0.04704 3 1PY -0.00021 -0.00162 0.00556 -0.04613 0.13608 4 1PZ 0.00511 0.06260 -0.02901 0.03924 -0.00559 5 2 C 1S 0.02440 0.31465 -0.13457 0.14741 0.38100 6 1PX -0.01068 -0.03351 -0.00571 0.13018 -0.03275 7 1PY -0.00782 -0.09246 0.04843 -0.11184 0.01481 8 1PZ 0.00693 0.04698 -0.01134 -0.05296 0.01803 9 3 C 1S 0.06993 0.38837 -0.08892 -0.27664 0.29683 10 1PX -0.02379 0.01296 -0.04696 0.16544 0.03920 11 1PY -0.01802 -0.06119 0.03328 -0.04701 0.19060 12 1PZ 0.00523 -0.00595 0.01329 -0.08229 -0.08749 13 4 C 1S 0.10136 0.38625 -0.10576 -0.27474 -0.30614 14 1PX -0.03544 0.04029 -0.04507 0.15019 0.04226 15 1PY 0.00672 0.03397 0.01437 -0.08321 0.18611 16 1PZ -0.00923 -0.04470 0.02312 -0.05995 -0.06089 17 5 C 1S 0.03882 0.31131 -0.14602 0.14753 -0.36775 18 1PX -0.01499 0.01026 -0.01946 0.15537 0.03811 19 1PY 0.01657 0.10657 -0.03940 -0.00927 -0.01988 20 1PZ 0.00063 -0.03436 0.02286 -0.09537 -0.01846 21 6 C 1S 0.01841 0.28889 -0.15433 0.37408 -0.16151 22 1PX -0.00989 -0.07715 0.03414 -0.01375 0.08926 23 1PY 0.00579 0.07567 -0.03556 0.06713 0.07664 24 1PZ 0.00390 0.03022 -0.01294 -0.00769 -0.07801 25 7 H 1S 0.01103 0.06822 0.00133 -0.11550 0.14679 26 8 H 1S 0.00317 0.08130 -0.04551 0.13889 0.06924 27 9 H 1S 0.00686 0.09813 -0.04013 0.03594 0.17684 28 10 C 1S 0.04479 0.20425 0.00586 -0.33403 0.31693 29 1PX -0.00026 0.05464 -0.03514 -0.04187 0.09005 30 1PY -0.02936 -0.08627 0.00134 0.08657 -0.03512 31 1PZ -0.00056 -0.00917 0.00131 -0.01489 -0.03932 32 11 C 1S 0.10394 0.18366 -0.01642 -0.31240 -0.30448 33 1PX -0.00091 0.08608 -0.03033 -0.07383 -0.09484 34 1PY 0.01548 0.03425 0.01830 -0.05264 0.02975 35 1PZ -0.04782 -0.04840 0.00989 0.04152 0.04003 36 12 H 1S 0.01409 0.09445 -0.04546 0.03630 -0.16776 37 13 H 1S 0.00389 0.08311 -0.04772 0.14296 -0.06551 38 14 H 1S 0.04733 0.07247 0.01237 -0.14050 -0.09431 39 15 S 1S 0.62555 -0.06641 0.05246 0.03923 -0.00466 40 1PX 0.12164 0.02224 0.01498 -0.03483 -0.01847 41 1PY 0.01151 0.14546 0.43185 0.08094 -0.00062 42 1PZ -0.18236 0.09404 0.09733 -0.05769 -0.04910 43 1D 0 -0.02689 -0.00580 -0.03258 -0.01119 -0.00156 44 1D+1 -0.01082 0.00715 0.00670 -0.00521 -0.00479 45 1D-1 0.04654 -0.02742 -0.05729 -0.00644 0.00756 46 1D+2 -0.08258 0.01035 -0.02296 -0.01990 -0.00588 47 1D-2 0.00418 0.01186 0.03429 0.00487 0.00159 48 16 O 1S 0.46940 -0.26002 -0.49675 -0.02108 0.06043 49 1PX -0.02814 0.02478 0.03357 -0.00865 -0.00946 50 1PY 0.22577 -0.07303 -0.09741 0.01031 0.01486 51 1PZ 0.14493 -0.05443 -0.10404 -0.01368 -0.00160 52 17 O 1S 0.39792 0.13249 0.59852 0.15728 0.03101 53 1PX -0.02529 0.01610 -0.04225 -0.05635 0.01965 54 1PY -0.23743 -0.02025 -0.17887 -0.06466 0.01263 55 1PZ 0.01227 0.03107 0.04537 -0.02851 0.00155 56 18 H 1S 0.03702 0.05761 -0.01412 -0.10725 -0.13950 57 19 H 1S 0.02675 0.08009 0.02150 -0.14848 0.09659 6 7 8 9 10 O O O O O Eigenvalues -- -0.90378 -0.84694 -0.77365 -0.74540 -0.71326 1 1 C 1S -0.26840 0.29804 0.11276 0.17280 -0.18299 2 1PX 0.02955 0.11754 0.06266 0.05839 -0.07119 3 1PY -0.20502 -0.15865 -0.22642 0.06910 -0.08681 4 1PZ 0.03497 -0.03577 0.02124 -0.05657 0.07172 5 2 C 1S -0.30020 -0.17377 -0.28731 -0.07203 0.10553 6 1PX -0.14135 0.14131 -0.05271 0.15900 -0.17916 7 1PY 0.07222 -0.04412 -0.17371 -0.07600 0.09061 8 1PZ 0.07038 -0.08532 0.08408 -0.08594 0.09649 9 3 C 1S 0.11388 -0.19595 0.21333 -0.15622 0.15449 10 1PX -0.13440 -0.17396 -0.10716 -0.08828 0.11905 11 1PY 0.14180 0.15035 -0.25759 -0.05197 0.03183 12 1PZ 0.04022 0.06350 0.14710 0.06829 -0.08518 13 4 C 1S -0.13233 -0.18731 0.20842 0.16024 -0.12661 14 1PX 0.15057 -0.22140 0.01911 0.04498 -0.09106 15 1PY 0.01831 0.00509 0.30309 -0.11225 0.12862 16 1PZ -0.08587 0.12501 -0.08067 0.03296 0.05646 17 5 C 1S 0.28178 -0.19697 -0.29800 0.05943 -0.12390 18 1PX 0.16075 0.12375 0.01943 -0.16044 0.17980 19 1PY -0.05464 -0.07840 0.18930 0.06368 -0.06440 20 1PZ -0.08611 -0.06519 -0.05901 0.09557 -0.09362 21 6 C 1S 0.29845 0.27971 0.10006 -0.15275 0.18673 22 1PX -0.08904 0.16898 0.14442 -0.00231 0.04649 23 1PY -0.14207 0.04547 0.14542 0.10830 -0.12505 24 1PZ 0.09671 -0.12333 -0.13071 -0.02524 0.00559 25 7 H 1S 0.16576 0.13769 -0.17290 0.09569 -0.13195 26 8 H 1S -0.12970 0.19131 0.06072 0.13028 -0.14961 27 9 H 1S -0.12541 -0.06650 -0.25038 -0.03799 0.05774 28 10 C 1S 0.36460 0.27854 -0.14924 0.13630 -0.20423 29 1PX 0.01915 -0.08938 0.01893 -0.14434 0.10057 30 1PY -0.00522 0.05821 -0.17368 0.08452 -0.11646 31 1PZ -0.00324 0.04820 0.05049 0.02643 -0.06628 32 11 C 1S -0.33392 0.31383 -0.16491 -0.09098 0.23763 33 1PX -0.02824 -0.09727 0.08435 0.17043 -0.09942 34 1PY 0.00401 0.02518 0.14132 -0.02178 0.00671 35 1PZ 0.00942 0.05873 -0.08106 -0.02229 0.13999 36 12 H 1S 0.11646 -0.07377 -0.25224 0.03372 -0.06411 37 13 H 1S 0.14849 0.18404 0.05331 -0.11459 0.15997 38 14 H 1S -0.13637 0.20804 -0.07540 -0.10638 0.17739 39 15 S 1S -0.03931 0.03614 -0.01823 -0.40601 -0.32193 40 1PX -0.01852 0.03057 0.00516 0.01394 0.02108 41 1PY 0.00394 -0.03267 0.01419 -0.00155 -0.00083 42 1PZ -0.05671 0.08120 -0.02991 -0.08936 -0.00456 43 1D 0 -0.00240 0.00706 -0.00205 -0.00266 0.00145 44 1D+1 -0.00550 0.00571 -0.00130 -0.00502 0.00109 45 1D-1 0.00791 0.00402 0.00095 0.01217 -0.00064 46 1D+2 -0.00493 0.01050 0.00014 -0.00819 -0.00665 47 1D-2 0.00227 -0.00056 0.00224 0.00022 -0.00117 48 16 O 1S 0.06547 -0.02194 0.01008 0.39042 0.32639 49 1PX -0.00721 0.00848 0.00054 0.02980 0.03591 50 1PY 0.00625 -0.00660 0.00456 -0.13941 -0.15860 51 1PZ -0.01188 0.02282 -0.01412 -0.13209 -0.11356 52 17 O 1S 0.05777 -0.05611 -0.01939 0.40827 0.31138 53 1PX 0.03111 0.04705 -0.00151 0.07088 0.02122 54 1PY 0.03335 0.03170 -0.02429 0.24415 0.16633 55 1PZ 0.00596 0.05615 -0.01140 -0.02704 -0.04314 56 18 H 1S -0.14955 0.15405 -0.17968 -0.05942 0.14904 57 19 H 1S 0.15224 0.19367 -0.06718 0.13506 -0.15849 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.61116 -0.59209 -0.56308 -0.54121 1 1 C 1S 0.03705 -0.03113 -0.19080 0.01546 -0.02387 2 1PX 0.30431 -0.01213 -0.14390 -0.04484 0.10570 3 1PY -0.01239 0.30721 -0.03041 -0.03988 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0.94382 25 7 H 1S 0.85214 26 8 H 1S 0.84622 27 9 H 1S 0.85576 28 10 C 1S 1.13701 29 1PX 0.95186 30 1PY 1.02865 31 1PZ 0.99428 32 11 C 1S 1.12850 33 1PX 1.08969 34 1PY 1.17163 35 1PZ 1.13766 36 12 H 1S 0.83782 37 13 H 1S 0.85703 38 14 H 1S 0.82561 39 15 S 1S 1.87292 40 1PX 0.82931 41 1PY 0.76981 42 1PZ 0.85565 43 1D 0 0.07153 44 1D+1 0.01543 45 1D-1 0.12392 46 1D+2 0.18716 47 1D-2 0.07888 48 16 O 1S 1.87502 49 1PX 1.64627 50 1PY 1.47021 51 1PZ 1.63477 52 17 O 1S 1.88449 53 1PX 1.62843 54 1PY 1.42039 55 1PZ 1.71648 56 18 H 1S 0.82579 57 19 H 1S 0.84729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.082174 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.810428 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058589 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852138 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846219 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855765 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111792 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.527479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837821 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825608 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.804601 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626275 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.649787 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825785 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.847294 Mulliken charges: 1 1 C -0.206697 2 C -0.082174 3 C -0.132439 4 C 0.189572 5 C -0.242080 6 C -0.058589 7 H 0.147862 8 H 0.153781 9 H 0.144235 10 C -0.111792 11 C -0.527479 12 H 0.162179 13 H 0.142972 14 H 0.174392 15 S 1.195399 16 O -0.626275 17 O -0.649787 18 H 0.174215 19 H 0.152706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052915 2 C 0.062061 3 C -0.132439 4 C 0.189572 5 C -0.079901 6 C 0.084383 10 C 0.188776 11 C -0.178872 15 S 1.195399 16 O -0.626275 17 O -0.649787 APT charges: 1 1 C -0.206697 2 C -0.082174 3 C -0.132439 4 C 0.189572 5 C -0.242080 6 C -0.058589 7 H 0.147862 8 H 0.153781 9 H 0.144235 10 C -0.111792 11 C -0.527479 12 H 0.162179 13 H 0.142972 14 H 0.174392 15 S 1.195399 16 O -0.626275 17 O -0.649787 18 H 0.174215 19 H 0.152706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052915 2 C 0.062061 3 C -0.132439 4 C 0.189572 5 C -0.079901 6 C 0.084383 10 C 0.188776 11 C -0.178872 15 S 1.195399 16 O -0.626275 17 O -0.649787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5703 Y= 1.3566 Z= 2.5673 Tot= 2.9592 N-N= 3.409800757044D+02 E-N=-6.105371602791D+02 KE=-3.438436936278D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166286 -0.911533 2 O -1.097657 -1.080100 3 O -1.080501 -0.893554 4 O -1.016674 -1.014754 5 O -0.990739 -1.004475 6 O -0.903783 -0.910708 7 O -0.846939 -0.860666 8 O -0.773654 -0.778115 9 O -0.745402 -0.667608 10 O -0.713263 -0.674199 11 O -0.633576 -0.623724 12 O -0.611162 -0.581266 13 O -0.592089 -0.609339 14 O -0.563083 -0.457412 15 O -0.541211 -0.416126 16 O -0.534497 -0.441258 17 O -0.527863 -0.522302 18 O -0.516931 -0.435255 19 O -0.510323 -0.508778 20 O -0.496729 -0.483571 21 O -0.479022 -0.445412 22 O -0.454460 -0.444050 23 O -0.437982 -0.331520 24 O -0.433993 -0.430004 25 O -0.423478 -0.284645 26 O -0.400800 -0.380823 27 O -0.379679 -0.372520 28 O -0.342103 -0.296941 29 O -0.310796 -0.331529 30 V -0.037294 -0.292548 31 V -0.006359 -0.176254 32 V 0.023459 -0.143996 33 V 0.031589 -0.271088 34 V 0.045062 -0.190980 35 V 0.092583 -0.228256 36 V 0.104791 -0.042339 37 V 0.139862 -0.216920 38 V 0.142190 -0.211174 39 V 0.157336 -0.230283 40 V 0.168306 -0.198146 41 V 0.180703 -0.211521 42 V 0.186898 -0.208504 43 V 0.193168 -0.211709 44 V 0.206020 -0.224514 45 V 0.207662 -0.236354 46 V 0.212618 -0.247579 47 V 0.214020 -0.246493 48 V 0.214333 -0.249450 49 V 0.222492 -0.221082 50 V 0.224046 -0.222975 51 V 0.225959 -0.233274 52 V 0.232079 -0.241133 53 V 0.286036 -0.065150 54 V 0.295361 -0.120909 55 V 0.301576 -0.095425 56 V 0.306403 -0.103382 57 V 0.337396 -0.038795 Total kinetic energy from orbitals=-3.438436936278D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.512 -5.462 124.789 -19.141 1.395 49.865 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 -0.000005090 0.000014734 -0.000000959 2 6 0.000036008 0.000001718 -0.000015732 3 6 -0.000061728 -0.000014670 -0.000013356 4 6 0.000031020 -0.000030816 0.000013984 5 6 0.000007052 -0.000002943 0.000002761 6 6 -0.000007345 -0.000001225 0.000004747 7 1 0.000026192 0.000017856 -0.000017241 8 1 -0.000006175 -0.000001533 0.000001037 9 1 0.000002432 -0.000000504 -0.000000722 10 6 0.000014580 0.000044084 0.000090975 11 6 0.001218831 -0.000261646 0.001592698 12 1 -0.000003683 0.000000140 -0.000001921 13 1 -0.000000454 0.000000535 0.000000082 14 1 -0.000007892 -0.000001450 -0.000001697 15 16 -0.001200522 0.000290961 -0.001539549 16 8 -0.000002321 0.000014329 -0.000031876 17 8 -0.000038931 -0.000049928 -0.000045761 18 1 -0.000002624 0.000002524 0.000004123 19 1 0.000000651 -0.000022166 -0.000041593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592698 RMS 0.000375021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004587222 RMS 0.001004896 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03084 0.00494 0.00641 0.00845 0.01062 Eigenvalues --- 0.01395 0.01773 0.01954 0.02274 0.02311 Eigenvalues --- 0.02684 0.02773 0.02863 0.03057 0.03304 Eigenvalues --- 0.03408 0.06447 0.07405 0.08184 0.08720 Eigenvalues --- 0.09868 0.10330 0.10894 0.10938 0.11145 Eigenvalues --- 0.11362 0.14010 0.14774 0.14956 0.16480 Eigenvalues --- 0.19802 0.24286 0.26234 0.26304 0.26508 Eigenvalues --- 0.27107 0.27334 0.27415 0.28025 0.28827 Eigenvalues --- 0.31956 0.40253 0.41956 0.44565 0.47256 Eigenvalues --- 0.49469 0.61773 0.64273 0.68298 0.71015 Eigenvalues --- 0.94545 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.72127 -0.30402 0.29696 0.25742 -0.23730 R20 R19 A27 R9 D30 1 -0.17817 0.13167 -0.12615 0.11422 0.11367 RFO step: Lambda0=1.294295133D-04 Lambda=-2.08560347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451903 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00012869 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55704 -0.00010 0.00000 0.00083 0.00083 2.55787 R2 2.73847 -0.00019 0.00000 -0.00094 -0.00094 2.73753 R3 2.05590 -0.00001 0.00000 -0.00021 -0.00021 2.05569 R4 2.76034 0.00014 0.00000 -0.00191 -0.00191 2.75843 R5 2.06057 0.00000 0.00000 -0.00006 -0.00006 2.06051 R6 2.76218 0.00080 0.00000 -0.00254 -0.00254 2.75964 R7 2.58176 0.00080 0.00000 0.00410 0.00410 2.58586 R8 2.76028 0.00007 0.00000 -0.00018 -0.00018 2.76010 R9 2.59725 -0.00021 0.00000 -0.00015 -0.00015 2.59711 R10 2.55830 -0.00012 0.00000 0.00043 0.00043 2.55873 R11 2.05929 0.00000 0.00000 -0.00023 -0.00023 2.05905 R12 2.06008 0.00000 0.00000 -0.00006 -0.00006 2.06002 R13 2.04666 0.00003 0.00000 0.00038 0.00038 2.04704 R14 4.04292 0.00134 0.00000 -0.06918 -0.06918 3.97374 R15 2.04905 0.00005 0.00000 0.00038 0.00041 2.04946 R16 2.04950 0.00000 0.00000 -0.00151 -0.00151 2.04799 R17 2.04731 0.00000 0.00000 -0.00128 -0.00128 2.04603 R18 2.69579 0.00001 0.00000 -0.00120 -0.00120 2.69460 R19 2.74110 -0.00025 0.00000 0.00242 0.00242 2.74352 R20 4.09048 0.00022 0.00000 -0.00968 -0.00969 4.08079 A1 2.09859 0.00000 0.00000 -0.00033 -0.00033 2.09826 A2 2.12747 0.00000 0.00000 -0.00015 -0.00015 2.12733 A3 2.05709 0.00000 0.00000 0.00048 0.00048 2.05757 A4 2.12415 0.00031 0.00000 -0.00036 -0.00036 2.12379 A5 2.11835 -0.00016 0.00000 -0.00039 -0.00039 2.11796 A6 2.04064 -0.00015 0.00000 0.00074 0.00074 2.04139 A7 2.05976 -0.00036 0.00000 0.00108 0.00108 2.06084 A8 2.10293 -0.00173 0.00000 0.00009 0.00009 2.10302 A9 2.11423 0.00215 0.00000 -0.00161 -0.00161 2.11262 A10 2.05218 -0.00014 0.00000 -0.00014 -0.00014 2.05204 A11 2.12228 0.00101 0.00000 -0.00013 -0.00013 2.12214 A12 2.10199 -0.00080 0.00000 0.00016 0.00016 2.10215 A13 2.12264 0.00023 0.00000 -0.00028 -0.00028 2.12236 A14 2.04256 -0.00012 0.00000 0.00015 0.00015 2.04271 A15 2.11798 -0.00011 0.00000 0.00013 0.00013 2.11812 A16 2.10866 -0.00002 0.00000 -0.00005 -0.00005 2.10861 A17 2.05335 0.00001 0.00000 0.00025 0.00025 2.05360 A18 2.12116 0.00001 0.00000 -0.00020 -0.00020 2.12096 A19 2.13459 -0.00035 0.00000 -0.00154 -0.00157 2.13302 A20 1.69497 0.00459 0.00000 0.00881 0.00882 1.70379 A21 2.16664 -0.00045 0.00000 -0.00224 -0.00233 2.16431 A22 1.76622 -0.00352 0.00000 -0.01830 -0.01830 1.74792 A23 1.97657 0.00068 0.00000 0.00195 0.00190 1.97848 A24 2.14076 0.00001 0.00000 0.00232 0.00229 2.14305 A25 2.11664 0.00000 0.00000 0.00116 0.00114 2.11778 A26 1.96220 -0.00001 0.00000 0.00076 0.00073 1.96294 A27 2.27484 -0.00008 0.00000 0.00210 0.00210 2.27694 A28 2.10942 0.00335 0.00000 0.00925 0.00916 2.11858 A29 1.98364 0.00229 0.00000 0.00356 0.00368 1.98732 D1 0.02244 -0.00023 0.00000 0.00096 0.00096 0.02340 D2 -3.12934 -0.00001 0.00000 -0.00007 -0.00007 -3.12941 D3 -3.12701 -0.00019 0.00000 0.00112 0.00112 -3.12589 D4 0.00441 0.00003 0.00000 0.00009 0.00009 0.00449 D5 0.00050 -0.00018 0.00000 0.00113 0.00113 0.00163 D6 3.13693 0.00008 0.00000 0.00108 0.00108 3.13801 D7 -3.13355 -0.00021 0.00000 0.00098 0.00098 -3.13257 D8 0.00288 0.00004 0.00000 0.00094 0.00094 0.00381 D9 -0.03048 0.00058 0.00000 -0.00387 -0.00387 -0.03435 D10 -3.05333 -0.00014 0.00000 0.00034 0.00034 -3.05298 D11 3.12086 0.00037 0.00000 -0.00287 -0.00287 3.11799 D12 0.09802 -0.00035 0.00000 0.00134 0.00134 0.09935 D13 0.01608 -0.00053 0.00000 0.00460 0.00460 0.02068 D14 -3.00152 -0.00116 0.00000 0.00565 0.00566 -2.99586 D15 3.03812 -0.00008 0.00000 0.00049 0.00049 3.03860 D16 0.02052 -0.00071 0.00000 0.00154 0.00154 0.02206 D17 0.10916 -0.00118 0.00000 0.00089 0.00090 0.11005 D18 1.99560 -0.00239 0.00000 -0.01592 -0.01592 1.97968 D19 -2.91355 0.00008 0.00000 0.02100 0.02100 -2.89255 D20 -2.90994 -0.00175 0.00000 0.00504 0.00504 -2.90489 D21 -1.02350 -0.00295 0.00000 -0.01177 -0.01177 -1.03527 D22 0.35054 -0.00049 0.00000 0.02515 0.02514 0.37568 D23 0.00561 0.00014 0.00000 -0.00271 -0.00271 0.00291 D24 -3.13690 -0.00006 0.00000 -0.00323 -0.00323 -3.14013 D25 3.02472 0.00090 0.00000 -0.00377 -0.00377 3.02095 D26 -0.11779 0.00069 0.00000 -0.00429 -0.00429 -0.12208 D27 -0.47393 0.00035 0.00000 0.00149 0.00150 -0.47243 D28 3.07179 0.00035 0.00000 -0.01158 -0.01158 3.06021 D29 2.79515 -0.00034 0.00000 0.00260 0.00260 2.79775 D30 0.05768 -0.00035 0.00000 -0.01047 -0.01047 0.04721 D31 -0.01456 0.00022 0.00000 -0.00019 -0.00019 -0.01474 D32 3.13240 -0.00005 0.00000 -0.00014 -0.00014 3.13226 D33 3.12799 0.00043 0.00000 0.00036 0.00036 3.12835 D34 -0.00823 0.00017 0.00000 0.00041 0.00041 -0.00783 D35 0.69606 -0.00010 0.00000 0.00134 0.00140 0.69746 D36 2.87788 0.00002 0.00000 -0.00272 -0.00273 2.87515 D37 -1.78722 0.00020 0.00000 0.00540 0.00535 -1.78188 D38 -2.34451 -0.00024 0.00000 -0.00056 -0.00051 -2.34502 Item Value Threshold Converged? Maximum Force 0.004587 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.047548 0.001800 NO RMS Displacement 0.014473 0.001200 NO Predicted change in Energy=-3.962979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321458 0.642637 -0.003031 2 6 0 -2.154197 1.678219 0.254385 3 6 0 -3.332373 1.522250 1.101907 4 6 0 -3.621839 0.195534 1.639144 5 6 0 -2.693779 -0.883716 1.311693 6 6 0 -1.600618 -0.670319 0.541731 7 1 0 -4.130753 3.478755 0.700781 8 1 0 -0.434724 0.758561 -0.622403 9 1 0 -1.967901 2.671352 -0.155363 10 6 0 -4.213799 2.556484 1.262872 11 6 0 -4.795709 -0.072489 2.301697 12 1 0 -2.918853 -1.870229 1.715888 13 1 0 -0.904178 -1.474924 0.305231 14 1 0 -5.356091 0.687461 2.833636 15 16 0 -6.171273 0.269074 0.459466 16 8 0 -5.931516 -0.842653 -0.400664 17 8 0 -5.857124 1.676312 0.289940 18 1 0 -5.039373 -1.074084 2.632915 19 1 0 -4.974057 2.590813 2.035548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353568 0.000000 3 C 2.457313 1.459698 0.000000 4 C 2.861537 2.503974 1.460339 0.000000 5 C 2.437523 2.823572 2.498096 1.460582 0.000000 6 C 1.448637 2.429948 2.849584 2.457509 1.354024 7 H 4.053523 2.710714 2.150866 3.452399 4.633493 8 H 1.087822 2.138016 3.457287 3.948328 3.397223 9 H 2.134661 1.090373 2.182418 3.476412 3.913779 10 C 3.692012 2.455678 1.368379 2.462941 3.761359 11 C 4.230083 3.772804 2.474680 1.374331 2.460957 12 H 3.438146 3.913076 3.472302 2.183450 1.089605 13 H 2.180187 3.392262 3.938766 3.457663 2.136624 14 H 4.932236 4.229215 2.791271 2.162506 3.445695 15 S 4.886119 4.262001 3.168996 2.810101 3.761407 16 O 4.859716 4.588249 3.821784 3.251655 3.662894 17 O 4.661179 3.703099 2.656576 3.001593 4.195769 18 H 4.870137 4.642931 3.463926 2.146838 2.698829 19 H 4.614399 3.457887 2.169940 2.779028 4.218530 6 7 8 9 10 6 C 0.000000 7 H 4.862272 0.000000 8 H 2.180874 4.776075 0.000000 9 H 3.433308 2.462278 2.495501 0.000000 10 C 4.214382 1.083248 4.590010 2.658692 0.000000 11 C 3.696416 3.951763 5.315938 4.643524 2.886048 12 H 2.134519 5.577702 4.306859 5.003184 4.634424 13 H 1.090115 5.925047 2.463605 4.305260 5.303104 14 H 4.604343 3.720463 6.014076 4.934549 2.695436 15 S 4.666917 3.811037 5.858159 4.880297 3.115992 16 O 4.435594 4.809418 5.729553 5.302703 4.155964 17 O 4.867024 2.529417 5.574680 4.039116 2.102812 18 H 4.044887 5.028625 5.929457 5.588982 3.967317 19 H 4.924080 1.811409 5.570224 3.720693 1.084527 11 12 13 14 15 11 C 0.000000 12 H 2.664137 0.000000 13 H 4.593116 2.491010 0.000000 14 H 1.083749 3.705572 5.557722 0.000000 15 S 2.324361 4.090653 5.550460 2.544848 0.000000 16 O 3.030836 3.822543 5.115875 3.623957 1.425919 17 O 2.869160 4.821278 5.870452 2.774753 1.451809 18 H 1.082714 2.443642 4.762207 1.801011 2.794486 19 H 2.682503 4.922087 6.007340 2.098962 3.050874 16 17 18 19 16 O 0.000000 17 O 2.612978 0.000000 18 H 3.170502 3.704447 0.000000 19 H 4.317470 2.159460 3.713837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778658 0.148569 -0.766525 2 6 0 1.936087 1.173368 -0.498185 3 6 0 0.762770 0.998611 0.352407 4 6 0 0.489213 -0.335109 0.880558 5 6 0 1.427296 -1.402041 0.541505 6 6 0 2.515290 -1.171342 -0.230782 7 1 0 -0.057537 2.949615 -0.030872 8 1 0 3.661818 0.278493 -1.388220 9 1 0 2.110448 2.171484 -0.901021 10 6 0 -0.128830 2.022284 0.524466 11 6 0 -0.679314 -0.620462 1.545318 12 1 0 1.214068 -2.393901 0.938980 13 1 0 3.219230 -1.966774 -0.475948 14 1 0 -1.245638 0.129505 2.085076 15 16 0 -2.065225 -0.279386 -0.289232 16 8 0 -1.817044 -1.381974 -1.158685 17 8 0 -1.766460 1.132319 -0.449161 18 1 0 -0.911243 -1.627044 1.869771 19 1 0 -0.886526 2.042765 1.300145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577575 0.8109628 0.6889460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0775452817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005348 -0.000793 -0.003686 Ang= -0.75 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) = -0.540812149131E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9998 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 0.000010152 -0.000032455 0.000001693 2 6 -0.000031280 0.000009259 0.000030118 3 6 0.000125064 -0.000117006 -0.000000344 4 6 0.000096617 0.000032852 -0.000061594 5 6 -0.000025337 0.000012071 0.000015033 6 6 0.000016753 0.000020347 -0.000016195 7 1 0.000030270 0.000029008 0.000008523 8 1 -0.000001430 -0.000000456 0.000000296 9 1 0.000000257 -0.000000613 0.000000435 10 6 -0.000185005 0.000001861 -0.000052453 11 6 -0.000058451 0.000009936 0.000032725 12 1 -0.000000203 0.000000435 0.000000225 13 1 -0.000000173 0.000000398 0.000000006 14 1 0.000005552 0.000005600 0.000014461 15 16 -0.000035997 -0.000085532 -0.000008597 16 8 0.000003128 -0.000011775 -0.000008603 17 8 0.000021916 0.000131334 -0.000010948 18 1 0.000009250 -0.000010974 0.000018349 19 1 0.000018917 0.000005710 0.000036870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185005 RMS 0.000046143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000143764 RMS 0.000031971 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03139 0.00495 0.00642 0.00845 0.01062 Eigenvalues --- 0.01395 0.01771 0.01957 0.02273 0.02311 Eigenvalues --- 0.02671 0.02774 0.02891 0.03058 0.03309 Eigenvalues --- 0.03406 0.06446 0.07401 0.08187 0.08718 Eigenvalues --- 0.09866 0.10331 0.10894 0.10938 0.11145 Eigenvalues --- 0.11362 0.14010 0.14774 0.14956 0.16479 Eigenvalues --- 0.19801 0.24284 0.26234 0.26304 0.26508 Eigenvalues --- 0.27107 0.27334 0.27414 0.28025 0.28827 Eigenvalues --- 0.31965 0.40253 0.41954 0.44566 0.47254 Eigenvalues --- 0.49461 0.61751 0.64273 0.68298 0.71015 Eigenvalues --- 0.94455 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.72198 -0.30168 0.29869 0.25988 -0.23639 R20 R19 A27 R9 D30 1 -0.17629 0.13331 -0.12601 0.11493 0.11424 RFO step: Lambda0=7.247889888D-08 Lambda=-3.01853120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043632 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55787 0.00002 0.00000 0.00002 0.00002 2.55789 R2 2.73753 -0.00002 0.00000 0.00001 0.00001 2.73754 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75843 -0.00003 0.00000 -0.00007 -0.00007 2.75836 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 -0.00005 0.00000 0.00001 0.00001 2.75965 R7 2.58586 0.00014 0.00000 0.00010 0.00010 2.58596 R8 2.76010 -0.00002 0.00000 0.00002 0.00002 2.76012 R9 2.59711 0.00007 0.00000 -0.00011 -0.00011 2.59700 R10 2.55873 0.00001 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04704 0.00002 0.00000 0.00006 0.00006 2.04710 R14 3.97374 0.00000 0.00000 0.00074 0.00074 3.97448 R15 2.04946 0.00001 0.00000 0.00001 0.00001 2.04947 R16 2.04799 0.00001 0.00000 -0.00005 -0.00005 2.04794 R17 2.04603 0.00001 0.00000 -0.00002 -0.00002 2.04601 R18 2.69460 0.00001 0.00000 -0.00009 -0.00009 2.69451 R19 2.74352 0.00010 0.00000 0.00001 0.00001 2.74353 R20 4.08079 0.00001 0.00000 0.00076 0.00076 4.08155 A1 2.09826 -0.00001 0.00000 0.00001 0.00001 2.09827 A2 2.12733 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04139 0.00000 0.00000 0.00002 0.00002 2.04140 A7 2.06084 0.00000 0.00000 0.00002 0.00002 2.06086 A8 2.10302 -0.00001 0.00000 0.00015 0.00015 2.10317 A9 2.11262 0.00001 0.00000 -0.00016 -0.00016 2.11246 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12214 -0.00001 0.00000 -0.00006 -0.00006 2.12208 A12 2.10215 0.00000 0.00000 0.00009 0.00009 2.10224 A13 2.12236 0.00000 0.00000 -0.00003 -0.00003 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11812 0.00000 0.00000 0.00003 0.00003 2.11815 A16 2.10861 -0.00001 0.00000 0.00001 0.00001 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13302 -0.00001 0.00000 -0.00011 -0.00011 2.13291 A20 1.70379 0.00013 0.00000 0.00046 0.00046 1.70425 A21 2.16431 -0.00002 0.00000 -0.00014 -0.00014 2.16417 A22 1.74792 -0.00007 0.00000 0.00038 0.00038 1.74830 A23 1.97848 0.00002 0.00000 0.00012 0.00012 1.97860 A24 2.14305 -0.00001 0.00000 0.00014 0.00014 2.14319 A25 2.11778 -0.00001 0.00000 0.00009 0.00009 2.11787 A26 1.96294 0.00000 0.00000 0.00007 0.00007 1.96301 A27 2.27694 0.00000 0.00000 0.00023 0.00023 2.27716 A28 2.11858 0.00005 0.00000 -0.00043 -0.00043 2.11815 A29 1.98732 0.00003 0.00000 -0.00030 -0.00030 1.98702 D1 0.02340 -0.00001 0.00000 -0.00005 -0.00005 0.02335 D2 -3.12941 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D3 -3.12589 -0.00001 0.00000 -0.00004 -0.00004 -3.12593 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00163 0.00000 0.00000 -0.00009 -0.00009 0.00154 D6 3.13801 0.00000 0.00000 -0.00007 -0.00007 3.13794 D7 -3.13257 -0.00001 0.00000 -0.00011 -0.00011 -3.13268 D8 0.00381 0.00000 0.00000 -0.00009 -0.00009 0.00373 D9 -0.03435 0.00002 0.00000 0.00025 0.00025 -0.03410 D10 -3.05298 0.00000 0.00000 0.00016 0.00016 -3.05282 D11 3.11799 0.00001 0.00000 0.00021 0.00021 3.11820 D12 0.09935 -0.00001 0.00000 0.00013 0.00013 0.09948 D13 0.02068 -0.00001 0.00000 -0.00030 -0.00030 0.02038 D14 -2.99586 -0.00003 0.00000 -0.00068 -0.00068 -2.99654 D15 3.03860 0.00000 0.00000 -0.00019 -0.00019 3.03841 D16 0.02206 -0.00002 0.00000 -0.00056 -0.00056 0.02150 D17 0.11005 -0.00005 0.00000 -0.00089 -0.00089 0.10916 D18 1.97968 -0.00006 0.00000 -0.00013 -0.00013 1.97954 D19 -2.89255 0.00003 0.00000 0.00024 0.00024 -2.89232 D20 -2.90489 -0.00007 0.00000 -0.00099 -0.00099 -2.90589 D21 -1.03527 -0.00007 0.00000 -0.00024 -0.00024 -1.03551 D22 0.37568 0.00002 0.00000 0.00013 0.00013 0.37582 D23 0.00291 0.00000 0.00000 0.00017 0.00017 0.00308 D24 -3.14013 0.00000 0.00000 0.00014 0.00014 -3.13998 D25 3.02095 0.00002 0.00000 0.00053 0.00053 3.02148 D26 -0.12208 0.00002 0.00000 0.00050 0.00050 -0.12158 D27 -0.47243 0.00000 0.00000 0.00129 0.00129 -0.47114 D28 3.06021 0.00003 0.00000 0.00030 0.00030 3.06051 D29 2.79775 -0.00002 0.00000 0.00091 0.00091 2.79866 D30 0.04721 0.00001 0.00000 -0.00007 -0.00007 0.04713 D31 -0.01474 0.00001 0.00000 0.00003 0.00003 -0.01472 D32 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D33 3.12835 0.00001 0.00000 0.00006 0.00006 3.12841 D34 -0.00783 0.00000 0.00000 0.00004 0.00004 -0.00779 D35 0.69746 -0.00002 0.00000 -0.00028 -0.00028 0.69718 D36 2.87515 -0.00001 0.00000 -0.00014 -0.00014 2.87500 D37 -1.78188 0.00001 0.00000 0.00038 0.00038 -1.78150 D38 -2.34502 0.00000 0.00000 0.00056 0.00056 -2.34446 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.146871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321410 0.642605 -0.003012 2 6 0 -2.154158 1.678186 0.254420 3 6 0 -3.332375 1.522150 1.101812 4 6 0 -3.621738 0.195462 1.639182 5 6 0 -2.693723 -0.883816 1.311656 6 6 0 -1.600591 -0.670386 0.541666 7 1 0 -4.130601 3.478842 0.701237 8 1 0 -0.434644 0.758560 -0.622325 9 1 0 -1.967827 2.671339 -0.155260 10 6 0 -4.214057 2.556236 1.262777 11 6 0 -4.795285 -0.072330 2.302280 12 1 0 -2.918803 -1.870328 1.715838 13 1 0 -0.904173 -1.474984 0.305089 14 1 0 -5.355969 0.687844 2.833529 15 16 0 -6.171652 0.269140 0.458757 16 8 0 -5.931603 -0.842545 -0.401267 17 8 0 -5.857903 1.676501 0.289482 18 1 0 -5.038922 -1.073782 2.633913 19 1 0 -4.974183 2.590345 2.035602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457278 1.459663 0.000000 4 C 2.861511 2.503962 1.460343 0.000000 5 C 2.437530 2.823602 2.498116 1.460590 0.000000 6 C 1.448641 2.429966 2.849571 2.457492 1.354021 7 H 4.053611 2.710781 2.150875 3.452429 4.633574 8 H 1.087818 2.138018 3.457248 3.948299 3.397222 9 H 2.134666 1.090372 2.182397 3.476408 3.913808 10 C 3.692101 2.455797 1.368431 2.462880 3.761350 11 C 4.230048 3.772742 2.474590 1.374272 2.460977 12 H 3.438159 3.913102 3.472316 2.183456 1.089601 13 H 2.180182 3.392272 3.938750 3.457652 2.136621 14 H 4.932107 4.228968 2.791029 2.162513 3.445833 15 S 4.886466 4.262326 3.169392 2.810852 3.762011 16 O 4.859851 4.588366 3.821912 3.252132 3.663287 17 O 4.662002 3.703911 2.657441 3.002599 4.196676 18 H 4.870242 4.642971 3.463885 2.146830 2.698964 19 H 4.614368 3.457917 2.169917 2.778799 4.218340 6 7 8 9 10 6 C 0.000000 7 H 4.862356 0.000000 8 H 2.180870 4.776175 0.000000 9 H 3.433321 2.462365 2.495501 0.000000 10 C 4.214415 1.083279 4.590121 2.658877 0.000000 11 C 3.696417 3.951703 5.315908 4.643462 2.885784 12 H 2.134530 5.577767 4.306867 5.003209 4.634373 13 H 1.090113 5.925130 2.463589 4.305261 5.303134 14 H 4.604377 3.719928 6.013931 4.934230 2.694831 15 S 4.667352 3.811413 5.858458 4.880545 3.115996 16 O 4.435811 4.809730 5.729656 5.302775 4.155805 17 O 4.867872 2.530127 5.575459 4.039826 2.103203 18 H 4.045039 5.028585 5.929582 5.589011 3.967045 19 H 4.923955 1.811515 5.570227 3.720835 1.084535 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593143 2.491033 0.000000 14 H 1.083723 3.705840 5.557817 0.000000 15 S 2.325847 4.091283 5.550848 2.545622 0.000000 16 O 3.032097 3.823014 5.116051 3.624548 1.425871 17 O 2.870352 4.822115 5.871247 2.775168 1.451812 18 H 1.082703 2.443820 4.762409 1.801025 2.796035 19 H 2.681969 4.921833 6.007210 2.098085 3.050961 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.172170 3.705555 0.000000 19 H 4.317374 2.159862 3.713219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778645 0.148870 -0.766876 2 6 0 1.935983 1.173566 -0.498387 3 6 0 0.762817 0.998617 0.352311 4 6 0 0.489641 -0.335095 0.880692 5 6 0 1.427752 -1.401942 0.541414 6 6 0 2.515534 -1.171093 -0.231122 7 1 0 -0.057669 2.949685 -0.030317 8 1 0 3.661698 0.278921 -1.388690 9 1 0 2.110170 2.171712 -0.901221 10 6 0 -0.129139 2.022027 0.524513 11 6 0 -0.678393 -0.620349 1.546237 12 1 0 1.214728 -2.393817 0.938950 13 1 0 3.219510 -1.966432 -0.476479 14 1 0 -1.245017 0.129786 2.085396 15 16 0 -2.065518 -0.279606 -0.289340 16 8 0 -1.817072 -1.382145 -1.158701 17 8 0 -1.767370 1.132250 -0.449119 18 1 0 -0.910100 -1.626812 1.871184 19 1 0 -0.886549 2.042214 1.300488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575079 0.8107499 0.6888577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613883721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000062 -0.000064 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) = -0.540825068725E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9998 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 -0.000000151 0.000000800 -0.000000123 2 6 0.000000850 -0.000000558 -0.000001017 3 6 -0.000003166 0.000002030 -0.000001180 4 6 0.000002718 -0.000000151 0.000000996 5 6 0.000000168 0.000000366 0.000000203 6 6 -0.000000168 -0.000000396 0.000000244 7 1 -0.000001681 0.000000120 0.000000442 8 1 0.000000055 0.000000005 0.000000032 9 1 0.000000011 0.000000044 0.000000015 10 6 0.000006968 -0.000000620 0.000003050 11 6 0.000001615 -0.000002613 0.000004049 12 1 -0.000000060 -0.000000092 -0.000000101 13 1 0.000000006 -0.000000031 -0.000000028 14 1 0.000000380 0.000001342 0.000001929 15 16 -0.000006501 0.000004260 -0.000006122 16 8 0.000000174 -0.000001128 -0.000001583 17 8 -0.000001468 -0.000001201 -0.000003416 18 1 0.000001625 -0.000001741 0.000003288 19 1 -0.000001375 -0.000000435 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006968 RMS 0.000002119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026173 RMS 0.000005902 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.03474 0.00496 0.00682 0.00845 0.01063 Eigenvalues --- 0.01402 0.01781 0.01957 0.02273 0.02311 Eigenvalues --- 0.02629 0.02781 0.02955 0.03089 0.03329 Eigenvalues --- 0.03433 0.06485 0.07375 0.08196 0.08718 Eigenvalues --- 0.09858 0.10331 0.10894 0.10938 0.11146 Eigenvalues --- 0.11362 0.14010 0.14774 0.14958 0.16479 Eigenvalues --- 0.19799 0.24285 0.26234 0.26304 0.26507 Eigenvalues --- 0.27112 0.27338 0.27414 0.28025 0.28832 Eigenvalues --- 0.32032 0.40257 0.41950 0.44570 0.47279 Eigenvalues --- 0.49441 0.61694 0.64273 0.68301 0.71013 Eigenvalues --- 0.94228 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70774 -0.31826 0.29036 0.25056 -0.24863 R20 R19 A27 R9 D30 1 -0.18241 0.13627 -0.12846 0.11888 0.11269 RFO step: Lambda0=4.639861322D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97448 0.00001 0.00000 -0.00036 -0.00036 3.97412 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74353 0.00000 0.00000 0.00002 0.00002 2.74355 R20 4.08155 0.00000 0.00000 -0.00002 -0.00002 4.08153 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A8 2.10317 -0.00001 0.00000 0.00001 0.00001 2.10318 A9 2.11246 0.00001 0.00000 -0.00002 -0.00002 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00001 0.00000 -0.00001 -0.00001 2.12208 A12 2.10224 -0.00001 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A20 1.70425 0.00003 0.00000 0.00002 0.00002 1.70428 A21 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A22 1.74830 -0.00002 0.00000 -0.00010 -0.00010 1.74820 A23 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A26 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A27 2.27716 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11815 0.00002 0.00000 0.00002 0.00002 2.11817 A29 1.98702 0.00001 0.00000 -0.00004 -0.00004 1.98698 D1 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D2 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D3 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D6 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D7 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D8 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D9 -0.03410 0.00000 0.00000 -0.00002 -0.00002 -0.03412 D10 -3.05282 0.00000 0.00000 -0.00001 -0.00001 -3.05283 D11 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D12 0.09948 0.00000 0.00000 -0.00001 -0.00001 0.09947 D13 0.02038 0.00000 0.00000 0.00002 0.00002 0.02040 D14 -2.99654 -0.00001 0.00000 0.00004 0.00004 -2.99650 D15 3.03841 0.00000 0.00000 0.00002 0.00002 3.03843 D16 0.02150 0.00000 0.00000 0.00003 0.00003 0.02153 D17 0.10916 -0.00001 0.00000 0.00000 0.00000 0.10917 D18 1.97954 -0.00001 0.00000 -0.00011 -0.00011 1.97944 D19 -2.89232 0.00000 0.00000 0.00009 0.00009 -2.89223 D20 -2.90589 -0.00001 0.00000 0.00001 0.00001 -2.90588 D21 -1.03551 -0.00002 0.00000 -0.00010 -0.00010 -1.03561 D22 0.37582 0.00000 0.00000 0.00009 0.00009 0.37591 D23 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00307 D24 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D25 3.02148 0.00001 0.00000 -0.00003 -0.00003 3.02146 D26 -0.12158 0.00000 0.00000 -0.00002 -0.00002 -0.12160 D27 -0.47114 0.00000 0.00000 -0.00004 -0.00004 -0.47119 D28 3.06051 0.00001 0.00000 0.00001 0.00001 3.06053 D29 2.79866 0.00000 0.00000 -0.00003 -0.00003 2.79863 D30 0.04713 0.00000 0.00000 0.00003 0.00003 0.04716 D31 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D34 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D35 0.69718 0.00000 0.00000 0.00011 0.00011 0.69729 D36 2.87500 0.00000 0.00000 0.00010 0.00010 2.87510 D37 -1.78150 0.00000 0.00000 -0.00005 -0.00005 -1.78155 D38 -2.34446 0.00000 0.00000 -0.00006 -0.00006 -2.34451 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-5.945196D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1032 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8866 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6832 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0785 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5026 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0349 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5864 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4495 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0386 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.662 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5222 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2069 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6465 -DE/DX = 0.0 ! ! A21 A(3,10,19) 123.9979 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1701 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3654 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.345 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4721 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.361 -DE/DX = 0.0 ! ! A29 A(15,17,19) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3378 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3025 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7907 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4891 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9537 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9137 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6597 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6998 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1676 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6891 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0883 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2316 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2547 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.4195 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -165.7175 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.495 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3302 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 21.5328 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1765 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9077 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1183 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9658 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9946 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3545 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3515 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8433 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2445 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4464 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9455 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7256 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.0723 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -134.3276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321410 0.642605 -0.003012 2 6 0 -2.154158 1.678186 0.254420 3 6 0 -3.332375 1.522150 1.101812 4 6 0 -3.621738 0.195462 1.639182 5 6 0 -2.693723 -0.883816 1.311656 6 6 0 -1.600591 -0.670386 0.541666 7 1 0 -4.130601 3.478842 0.701237 8 1 0 -0.434644 0.758560 -0.622325 9 1 0 -1.967827 2.671339 -0.155260 10 6 0 -4.214057 2.556236 1.262777 11 6 0 -4.795285 -0.072330 2.302280 12 1 0 -2.918803 -1.870328 1.715838 13 1 0 -0.904173 -1.474984 0.305089 14 1 0 -5.355969 0.687844 2.833529 15 16 0 -6.171652 0.269140 0.458757 16 8 0 -5.931603 -0.842545 -0.401267 17 8 0 -5.857903 1.676501 0.289482 18 1 0 -5.038922 -1.073782 2.633913 19 1 0 -4.974183 2.590345 2.035602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457278 1.459663 0.000000 4 C 2.861511 2.503962 1.460343 0.000000 5 C 2.437530 2.823602 2.498116 1.460590 0.000000 6 C 1.448641 2.429966 2.849571 2.457492 1.354021 7 H 4.053611 2.710781 2.150875 3.452429 4.633574 8 H 1.087818 2.138018 3.457248 3.948299 3.397222 9 H 2.134666 1.090372 2.182397 3.476408 3.913808 10 C 3.692101 2.455797 1.368431 2.462880 3.761350 11 C 4.230048 3.772742 2.474590 1.374272 2.460977 12 H 3.438159 3.913102 3.472316 2.183456 1.089601 13 H 2.180182 3.392272 3.938750 3.457652 2.136621 14 H 4.932107 4.228968 2.791029 2.162513 3.445833 15 S 4.886466 4.262326 3.169392 2.810852 3.762011 16 O 4.859851 4.588366 3.821912 3.252132 3.663287 17 O 4.662002 3.703911 2.657441 3.002599 4.196676 18 H 4.870242 4.642971 3.463885 2.146830 2.698964 19 H 4.614368 3.457917 2.169917 2.778799 4.218340 6 7 8 9 10 6 C 0.000000 7 H 4.862356 0.000000 8 H 2.180870 4.776175 0.000000 9 H 3.433321 2.462365 2.495501 0.000000 10 C 4.214415 1.083279 4.590121 2.658877 0.000000 11 C 3.696417 3.951703 5.315908 4.643462 2.885784 12 H 2.134530 5.577767 4.306867 5.003209 4.634373 13 H 1.090113 5.925130 2.463589 4.305261 5.303134 14 H 4.604377 3.719928 6.013931 4.934230 2.694831 15 S 4.667352 3.811413 5.858458 4.880545 3.115996 16 O 4.435811 4.809730 5.729656 5.302775 4.155805 17 O 4.867872 2.530127 5.575459 4.039826 2.103203 18 H 4.045039 5.028585 5.929582 5.589011 3.967045 19 H 4.923955 1.811515 5.570227 3.720835 1.084535 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593143 2.491033 0.000000 14 H 1.083723 3.705840 5.557817 0.000000 15 S 2.325847 4.091283 5.550848 2.545622 0.000000 16 O 3.032097 3.823014 5.116051 3.624548 1.425871 17 O 2.870352 4.822115 5.871247 2.775168 1.451812 18 H 1.082703 2.443820 4.762409 1.801025 2.796035 19 H 2.681969 4.921833 6.007210 2.098085 3.050961 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.172170 3.705555 0.000000 19 H 4.317374 2.159862 3.713219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778645 0.148870 -0.766876 2 6 0 1.935983 1.173566 -0.498387 3 6 0 0.762817 0.998617 0.352311 4 6 0 0.489641 -0.335095 0.880692 5 6 0 1.427752 -1.401942 0.541414 6 6 0 2.515534 -1.171093 -0.231122 7 1 0 -0.057669 2.949685 -0.030317 8 1 0 3.661698 0.278921 -1.388690 9 1 0 2.110170 2.171712 -0.901221 10 6 0 -0.129139 2.022027 0.524513 11 6 0 -0.678393 -0.620349 1.546237 12 1 0 1.214728 -2.393817 0.938950 13 1 0 3.219510 -1.966432 -0.476479 14 1 0 -1.245017 0.129786 2.085396 15 16 0 -2.065518 -0.279606 -0.289340 16 8 0 -1.817072 -1.382145 -1.158701 17 8 0 -1.767370 1.132250 -0.449119 18 1 0 -0.910100 -1.626812 1.871184 19 1 0 -0.886549 2.042214 1.300488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575079 0.8107499 0.6888577 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01505 0.27696 -0.16397 0.36627 0.17670 2 1PX -0.00851 -0.09261 0.04628 -0.03902 -0.04928 3 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 4 1PZ 0.00494 0.06168 -0.03269 0.03947 -0.00472 5 2 C 1S 0.02353 0.30726 -0.15142 0.14491 0.38239 6 1PX -0.01036 -0.03229 -0.00478 0.13180 -0.03107 7 1PY -0.00767 -0.09034 0.05327 -0.10976 0.01350 8 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 9 3 C 1S 0.06816 0.38383 -0.10965 -0.27888 0.29212 10 1PX -0.02353 0.01062 -0.04869 0.16611 0.03750 11 1PY -0.01771 -0.05941 0.03622 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 13 4 C 1S 0.09724 0.38048 -0.12672 -0.27202 -0.30993 14 1PX -0.03425 0.03686 -0.04713 0.15043 0.04023 15 1PY 0.00677 0.03569 0.01152 -0.08261 0.18564 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06059 17 5 C 1S 0.03679 0.30301 -0.16226 0.14999 -0.36708 18 1PX -0.01454 0.00726 -0.01903 0.15423 0.04000 19 1PY 0.01570 0.10460 -0.04554 -0.00653 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01960 21 6 C 1S 0.01744 0.28021 -0.16930 0.37492 -0.15801 22 1PX -0.00948 -0.07614 0.03871 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0.09977 0.09833 -0.05425 -0.04741 43 1D 0 -0.02559 -0.00852 -0.03372 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04960 -0.02976 -0.05371 -0.00610 0.00755 46 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 47 1D-2 0.00388 0.01389 0.03385 0.00481 0.00161 48 16 O 1S 0.47506 -0.28185 -0.47898 -0.02374 0.05897 49 1PX -0.02956 0.02664 0.03269 -0.00838 -0.00905 50 1PY 0.22482 -0.07528 -0.09056 0.00982 0.01409 51 1PZ 0.14905 -0.05980 -0.10117 -0.01354 -0.00149 52 17 O 1S 0.39512 0.16909 0.59368 0.15446 0.03065 53 1PX -0.02485 0.01491 -0.04288 -0.05872 0.02197 54 1PY -0.23578 -0.03169 -0.17858 -0.06508 0.01466 55 1PZ 0.00748 0.03342 0.04030 -0.03084 0.00263 56 18 H 1S 0.03502 0.05694 -0.01691 -0.10554 -0.14017 57 19 H 1S 0.02620 0.08191 0.01764 -0.15043 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26369 0.30218 0.10916 0.16772 -0.18831 2 1PX 0.03375 0.11955 0.06543 0.05365 -0.07109 3 1PY -0.20567 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0.05058 0.14544 0.10889 -0.12682 24 1PZ 0.09582 -0.12549 -0.13064 -0.02699 0.00520 25 7 H 1S 0.16775 0.13582 -0.17389 0.08569 -0.13451 26 8 H 1S -0.12728 0.19351 0.05823 0.12452 -0.15391 27 9 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 28 10 C 1S 0.36727 0.27450 -0.15000 0.12087 -0.20910 29 1PX 0.01728 -0.09131 0.02563 -0.14434 0.10420 30 1PY -0.00274 0.05761 -0.17511 0.07437 -0.11820 31 1PZ -0.00293 0.05001 0.04927 0.02349 -0.07156 32 11 C 1S -0.33201 0.31787 -0.16511 -0.09024 0.23975 33 1PX -0.02959 -0.09551 0.07818 0.16670 -0.10615 34 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 35 1PZ 0.01045 0.05887 -0.08027 -0.02333 0.13811 36 12 H 1S 0.11609 -0.07446 -0.25268 0.02466 -0.06668 37 13 H 1S 0.15051 0.18172 0.05569 -0.11081 0.16352 38 14 H 1S -0.13517 0.20956 -0.07441 -0.10494 0.18001 39 15 S 1S -0.04022 0.03298 -0.00703 -0.41630 -0.31018 40 1PX -0.01674 0.03053 0.00519 0.01562 0.02092 41 1PY 0.00276 -0.03432 0.01492 -0.00275 -0.00061 42 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.06567 -0.01847 -0.00120 0.40028 0.31370 49 1PX -0.00669 0.00848 0.00029 0.03161 0.03585 50 1PY 0.00565 -0.00714 0.00757 -0.14191 -0.15215 51 1PZ -0.01140 0.02218 -0.01050 -0.13648 -0.11188 52 17 O 1S 0.05732 -0.05199 -0.03143 0.41801 0.29731 53 1PX 0.03519 0.04907 -0.00428 0.07432 0.01833 54 1PY 0.03713 0.03394 -0.03238 0.25304 0.15722 55 1PZ 0.00894 0.05784 -0.01114 -0.02189 -0.04155 56 18 H 1S -0.14842 0.15591 -0.17933 -0.06039 0.15027 57 19 H 1S 0.15462 0.19283 -0.06935 0.12482 -0.16427 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54222 1 1 C 1S 0.03856 -0.03063 -0.19098 0.01698 -0.01870 2 1PX 0.30360 -0.01602 -0.14050 -0.04013 0.10127 3 1PY -0.00767 0.30612 -0.03165 -0.03915 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0.03965 0.00139 0.22498 8 1PZ -0.04766 0.07694 0.06561 -0.13876 -0.10914 9 3 C 1S -0.11456 0.08746 -0.03348 0.15168 0.06259 10 1PX 0.02439 -0.02290 -0.04311 -0.11076 0.06896 11 1PY 0.02164 0.20968 -0.09864 0.03902 -0.01983 12 1PZ -0.03488 -0.06940 0.08330 0.05719 -0.04278 13 4 C 1S 0.01189 0.12225 -0.05336 0.05867 -0.03699 14 1PX -0.02034 -0.01572 0.01029 0.04517 -0.03666 15 1PY 0.11419 -0.04314 -0.08759 -0.21349 0.01954 16 1PZ -0.00017 0.01892 -0.00884 0.01092 0.01370 17 5 C 1S 0.07181 -0.21037 0.09622 -0.12077 0.05001 18 1PX -0.03638 0.06327 -0.02097 0.13905 0.09478 19 1PY -0.00757 0.15768 -0.09720 -0.04129 0.19614 20 1PZ 0.02236 -0.08068 0.04309 -0.07730 -0.11303 21 6 C 1S -0.04401 0.08818 0.15106 -0.23701 -0.05275 22 1PX -0.00944 0.02627 0.15499 -0.18152 0.23482 23 1PY -0.06430 -0.00191 -0.10131 0.21897 -0.20395 24 1PZ 0.02529 -0.01807 -0.07555 0.05980 -0.09846 25 7 H 1S 0.58361 0.35071 -0.01283 0.03710 0.06208 26 8 H 1S -0.13380 0.11462 0.05509 0.20217 0.44786 27 9 H 1S -0.30758 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848851 Mulliken charges: 1 1 C -0.209033 2 C -0.079308 3 C -0.141836 4 C 0.191537 5 C -0.243005 6 C -0.058307 7 H 0.147421 8 H 0.153603 9 H 0.143522 10 C -0.101584 11 C -0.529593 12 H 0.161785 13 H 0.142550 14 H 0.173332 15 S 1.191540 16 O -0.621905 17 O -0.645460 18 H 0.173592 19 H 0.151149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055430 2 C 0.064214 3 C -0.141836 4 C 0.191537 5 C -0.081220 6 C 0.084243 10 C 0.196987 11 C -0.182669 15 S 1.191540 16 O -0.621905 17 O -0.645460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3974 Z= 2.4957 Tot= 2.8930 N-N= 3.410613883721D+02 E-N=-6.107029239670D+02 KE=-3.438850041056D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910249 2 O -1.097432 -1.073357 3 O -1.081541 -0.901445 4 O -1.015900 -1.014813 5 O -0.989770 -1.004421 6 O -0.902938 -0.910541 7 O -0.846322 -0.860948 8 O -0.773033 -0.778208 9 O -0.746386 -0.663257 10 O -0.713354 -0.678504 11 O -0.633005 -0.623532 12 O -0.610607 -0.581181 13 O -0.591275 -0.608804 14 O -0.564084 -0.457023 15 O -0.542223 -0.411873 16 O -0.534580 -0.438546 17 O -0.527147 -0.524036 18 O -0.517158 -0.439384 19 O -0.510290 -0.510908 20 O -0.496223 -0.483938 21 O -0.478664 -0.444158 22 O -0.454123 -0.442680 23 O -0.439594 -0.332730 24 O -0.433489 -0.429633 25 O -0.424427 -0.287687 26 O -0.399862 -0.381538 27 O -0.378286 -0.372108 28 O -0.341876 -0.293116 29 O -0.310622 -0.335632 30 V -0.035476 -0.293178 31 V -0.008128 -0.172475 32 V 0.022677 -0.138771 33 V 0.031840 -0.272276 34 V 0.045118 -0.197318 35 V 0.093208 -0.224297 36 V 0.104197 -0.046642 37 V 0.140920 -0.216702 38 V 0.143107 -0.210925 39 V 0.158652 -0.229722 40 V 0.169279 -0.198195 41 V 0.181686 -0.213858 42 V 0.187314 -0.207653 43 V 0.193703 -0.211951 44 V 0.206812 -0.223428 45 V 0.208170 -0.236787 46 V 0.212832 -0.253294 47 V 0.214349 -0.248342 48 V 0.214706 -0.242282 49 V 0.223192 -0.221080 50 V 0.224972 -0.220841 51 V 0.226755 -0.233529 52 V 0.233126 -0.242228 53 V 0.284582 -0.064573 54 V 0.294019 -0.120917 55 V 0.300060 -0.096016 56 V 0.305209 -0.103164 57 V 0.335988 -0.038828 Total kinetic energy from orbitals=-3.438850041056D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|MWC14|02-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.3214101597, 0.6426045336,-0.0030123188|C,-2.1541578301,1.6781856144,0.2544203374|C ,-3.3323751008,1.5221502817,1.1018115091|C,-3.6217380176,0.1954616532, 1.6391816816|C,-2.693723384,-0.8838156756,1.3116555568|C,-1.600591408, -0.6703862114,0.5416661798|H,-4.1306011668,3.4788415035,0.7012369932|H ,-0.4346438969,0.7585596669,-0.6223252104|H,-1.9678265895,2.6713391453 ,-0.1552597619|C,-4.2140567734,2.5562356045,1.2627765236|C,-4.79528459 7,-0.0723297161,2.3022799018|H,-2.9188028213,-1.8703277017,1.715837691 1|H,-0.9041725071,-1.4749840094,0.3050886921|H,-5.3559689357,0.6878436 574,2.8335291372|S,-6.1716515379,0.2691396065,0.4587573827|O,-5.931603 0277,-0.8425450886,-0.4012665518|O,-5.8579028662,1.6765010488,0.289482 3893|H,-5.0389223285,-1.0737818782,2.6339127402|H,-4.9741832717,2.5903 452852,2.0356021271||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083| RMSD=3.220e-009|RMSF=2.119e-006|Dipole=0.1728684,0.5553803,0.9783452|P G=C01 [X(C8H8O2S1)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 14:00:56 2016. 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3214101597,0.6426045336,-0.0030123188 C,0,-2.1541578301,1.6781856144,0.2544203374 C,0,-3.3323751008,1.5221502817,1.1018115091 C,0,-3.6217380176,0.1954616532,1.6391816816 C,0,-2.693723384,-0.8838156756,1.3116555568 C,0,-1.600591408,-0.6703862114,0.5416661798 H,0,-4.1306011668,3.4788415035,0.7012369932 H,0,-0.4346438969,0.7585596669,-0.6223252104 H,0,-1.9678265895,2.6713391453,-0.1552597619 C,0,-4.2140567734,2.5562356045,1.2627765236 C,0,-4.795284597,-0.0723297161,2.3022799018 H,0,-2.9188028213,-1.8703277017,1.7158376911 H,0,-0.9041725071,-1.4749840094,0.3050886921 H,0,-5.3559689357,0.6878436574,2.8335291372 S,0,-6.1716515379,0.2691396065,0.4587573827 O,0,-5.9316030277,-0.8425450886,-0.4012665518 O,0,-5.8579028662,1.6765010488,0.2894823893 H,0,-5.0389223285,-1.0737818782,2.6339127402 H,0,-4.9741832717,2.5903452852,2.0356021271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1032 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2222 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8866 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8898 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6832 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9638 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0785 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5026 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0349 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5864 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4495 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6004 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0386 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.815 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.662 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5222 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2069 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6465 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.9979 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.1701 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3654 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7958 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.345 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4721 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4719 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.361 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 113.8479 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3025 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1023 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2574 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0881 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7907 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4891 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9537 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9137 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6597 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6998 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1676 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6891 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0883 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2316 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2547 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.4195 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -165.7175 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.495 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.3302 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 21.5328 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1765 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9077 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1183 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9658 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.9946 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.3545 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3515 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7006 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8433 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4658 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2445 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4464 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9455 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7256 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.0723 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.3276 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 -1.321410 0.642605 -0.003012 2 6 0 -2.154158 1.678186 0.254420 3 6 0 -3.332375 1.522150 1.101812 4 6 0 -3.621738 0.195462 1.639182 5 6 0 -2.693723 -0.883816 1.311656 6 6 0 -1.600591 -0.670386 0.541666 7 1 0 -4.130601 3.478842 0.701237 8 1 0 -0.434644 0.758560 -0.622325 9 1 0 -1.967827 2.671339 -0.155260 10 6 0 -4.214057 2.556236 1.262777 11 6 0 -4.795285 -0.072330 2.302280 12 1 0 -2.918803 -1.870328 1.715838 13 1 0 -0.904173 -1.474984 0.305089 14 1 0 -5.355969 0.687844 2.833529 15 16 0 -6.171652 0.269140 0.458757 16 8 0 -5.931603 -0.842545 -0.401267 17 8 0 -5.857903 1.676501 0.289482 18 1 0 -5.038922 -1.073782 2.633913 19 1 0 -4.974183 2.590345 2.035602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353576 0.000000 3 C 2.457278 1.459663 0.000000 4 C 2.861511 2.503962 1.460343 0.000000 5 C 2.437530 2.823602 2.498116 1.460590 0.000000 6 C 1.448641 2.429966 2.849571 2.457492 1.354021 7 H 4.053611 2.710781 2.150875 3.452429 4.633574 8 H 1.087818 2.138018 3.457248 3.948299 3.397222 9 H 2.134666 1.090372 2.182397 3.476408 3.913808 10 C 3.692101 2.455797 1.368431 2.462880 3.761350 11 C 4.230048 3.772742 2.474590 1.374272 2.460977 12 H 3.438159 3.913102 3.472316 2.183456 1.089601 13 H 2.180182 3.392272 3.938750 3.457652 2.136621 14 H 4.932107 4.228968 2.791029 2.162513 3.445833 15 S 4.886466 4.262326 3.169392 2.810852 3.762011 16 O 4.859851 4.588366 3.821912 3.252132 3.663287 17 O 4.662002 3.703911 2.657441 3.002599 4.196676 18 H 4.870242 4.642971 3.463885 2.146830 2.698964 19 H 4.614368 3.457917 2.169917 2.778799 4.218340 6 7 8 9 10 6 C 0.000000 7 H 4.862356 0.000000 8 H 2.180870 4.776175 0.000000 9 H 3.433321 2.462365 2.495501 0.000000 10 C 4.214415 1.083279 4.590121 2.658877 0.000000 11 C 3.696417 3.951703 5.315908 4.643462 2.885784 12 H 2.134530 5.577767 4.306867 5.003209 4.634373 13 H 1.090113 5.925130 2.463589 4.305261 5.303134 14 H 4.604377 3.719928 6.013931 4.934230 2.694831 15 S 4.667352 3.811413 5.858458 4.880545 3.115996 16 O 4.435811 4.809730 5.729656 5.302775 4.155805 17 O 4.867872 2.530127 5.575459 4.039826 2.103203 18 H 4.045039 5.028585 5.929582 5.589011 3.967045 19 H 4.923955 1.811515 5.570227 3.720835 1.084535 11 12 13 14 15 11 C 0.000000 12 H 2.664188 0.000000 13 H 4.593143 2.491033 0.000000 14 H 1.083723 3.705840 5.557817 0.000000 15 S 2.325847 4.091283 5.550848 2.545622 0.000000 16 O 3.032097 3.823014 5.116051 3.624548 1.425871 17 O 2.870352 4.822115 5.871247 2.775168 1.451812 18 H 1.082703 2.443820 4.762409 1.801025 2.796035 19 H 2.681969 4.921833 6.007210 2.098085 3.050961 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 3.172170 3.705555 0.000000 19 H 4.317374 2.159862 3.713219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778645 0.148870 -0.766876 2 6 0 1.935983 1.173566 -0.498387 3 6 0 0.762817 0.998617 0.352311 4 6 0 0.489641 -0.335095 0.880692 5 6 0 1.427752 -1.401942 0.541414 6 6 0 2.515534 -1.171093 -0.231122 7 1 0 -0.057669 2.949685 -0.030317 8 1 0 3.661698 0.278921 -1.388690 9 1 0 2.110170 2.171712 -0.901221 10 6 0 -0.129139 2.022027 0.524513 11 6 0 -0.678393 -0.620349 1.546237 12 1 0 1.214728 -2.393817 0.938950 13 1 0 3.219510 -1.966432 -0.476479 14 1 0 -1.245017 0.129786 2.085396 15 16 0 -2.065518 -0.279606 -0.289340 16 8 0 -1.817072 -1.382145 -1.158701 17 8 0 -1.767370 1.132250 -0.449119 18 1 0 -0.910100 -1.626812 1.871184 19 1 0 -0.886549 2.042214 1.300488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575079 0.8107499 0.6888577 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250878888692 0.281323743347 -1.449186276763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.658478070015 2.217718984145 -0.941815212723 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 1.441514510541 1.887112748996 0.665771670587 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 0.925287287869 -0.633238539525 1.664266979970 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 2.698061139991 -2.649286162166 1.023124651156 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 4.753670762009 -2.213044359986 -0.436757916974 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 -0.108978289758 5.574096278683 -0.057289929649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.919607271108 0.527084548032 -2.624244273496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.987642745626 4.103940849213 -1.703061667173 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 -0.244036857016 3.821076427550 0.991185464232 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 -1.281977076041 -1.172289407528 2.921964702256 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 2.295503904029 -4.523658248166 1.774358322896 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 6.083991779386 -3.716017707820 -0.900414110227 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 -2.352740801611 0.245259228921 3.940826958332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903262609526 -0.528379056420 -0.546772858713 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.433768463702 -2.611876371827 -2.189627774177 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.339845299086 2.139641823872 -0.848712849783 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719840293703 -3.074228540618 3.536025162116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675334816717 3.859224269114 2.457565897839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613883721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a endo ts.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) = -0.540825068515E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43959 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01505 0.27696 -0.16397 0.36627 0.17670 2 1PX -0.00851 -0.09261 0.04628 -0.03902 -0.04928 3 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 4 1PZ 0.00494 0.06168 -0.03269 0.03947 -0.00472 5 2 C 1S 0.02353 0.30726 -0.15142 0.14491 0.38239 6 1PX -0.01036 -0.03229 -0.00478 0.13180 -0.03107 7 1PY -0.00767 -0.09034 0.05327 -0.10976 0.01350 8 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 9 3 C 1S 0.06816 0.38383 -0.10965 -0.27888 0.29212 10 1PX -0.02353 0.01062 -0.04869 0.16611 0.03750 11 1PY -0.01771 -0.05941 0.03622 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 13 4 C 1S 0.09724 0.38048 -0.12672 -0.27202 -0.30993 14 1PX -0.03425 0.03686 -0.04713 0.15043 0.04023 15 1PY 0.00677 0.03569 0.01152 -0.08261 0.18564 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06059 17 5 C 1S 0.03679 0.30301 -0.16226 0.14999 -0.36708 18 1PX -0.01454 0.00726 -0.01903 0.15423 0.04000 19 1PY 0.01570 0.10460 -0.04554 -0.00653 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01960 21 6 C 1S 0.01744 0.28021 -0.16930 0.37492 -0.15801 22 1PX -0.00948 -0.07614 0.03871 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0.09977 0.09833 -0.05425 -0.04741 43 1D 0 -0.02559 -0.00852 -0.03372 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04960 -0.02976 -0.05371 -0.00610 0.00755 46 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 47 1D-2 0.00388 0.01389 0.03385 0.00481 0.00161 48 16 O 1S 0.47506 -0.28185 -0.47898 -0.02374 0.05897 49 1PX -0.02956 0.02664 0.03269 -0.00838 -0.00905 50 1PY 0.22482 -0.07528 -0.09056 0.00982 0.01409 51 1PZ 0.14905 -0.05980 -0.10117 -0.01354 -0.00149 52 17 O 1S 0.39512 0.16909 0.59368 0.15446 0.03065 53 1PX -0.02485 0.01491 -0.04288 -0.05872 0.02197 54 1PY -0.23578 -0.03169 -0.17858 -0.06508 0.01466 55 1PZ 0.00748 0.03342 0.04030 -0.03084 0.00263 56 18 H 1S 0.03502 0.05694 -0.01691 -0.10554 -0.14017 57 19 H 1S 0.02620 0.08191 0.01764 -0.15043 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26369 0.30218 0.10916 0.16772 -0.18831 2 1PX 0.03375 0.11955 0.06543 0.05365 -0.07109 3 1PY -0.20567 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0.05058 0.14544 0.10889 -0.12682 24 1PZ 0.09582 -0.12549 -0.13064 -0.02699 0.00520 25 7 H 1S 0.16775 0.13582 -0.17389 0.08569 -0.13451 26 8 H 1S -0.12728 0.19351 0.05823 0.12452 -0.15391 27 9 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 28 10 C 1S 0.36727 0.27450 -0.15000 0.12087 -0.20910 29 1PX 0.01728 -0.09131 0.02563 -0.14434 0.10420 30 1PY -0.00274 0.05761 -0.17511 0.07437 -0.11820 31 1PZ -0.00293 0.05001 0.04927 0.02349 -0.07156 32 11 C 1S -0.33201 0.31787 -0.16511 -0.09024 0.23975 33 1PX -0.02959 -0.09551 0.07818 0.16670 -0.10615 34 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 35 1PZ 0.01045 0.05887 -0.08027 -0.02333 0.13811 36 12 H 1S 0.11609 -0.07446 -0.25268 0.02466 -0.06668 37 13 H 1S 0.15051 0.18172 0.05569 -0.11081 0.16352 38 14 H 1S -0.13517 0.20956 -0.07441 -0.10494 0.18001 39 15 S 1S -0.04022 0.03298 -0.00703 -0.41630 -0.31018 40 1PX -0.01674 0.03053 0.00519 0.01562 0.02092 41 1PY 0.00276 -0.03432 0.01492 -0.00275 -0.00061 42 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00821 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.06567 -0.01847 -0.00120 0.40028 0.31370 49 1PX -0.00669 0.00848 0.00029 0.03161 0.03585 50 1PY 0.00565 -0.00714 0.00757 -0.14191 -0.15215 51 1PZ -0.01140 0.02218 -0.01050 -0.13648 -0.11188 52 17 O 1S 0.05732 -0.05199 -0.03143 0.41801 0.29731 53 1PX 0.03519 0.04907 -0.00428 0.07432 0.01833 54 1PY 0.03713 0.03394 -0.03238 0.25304 0.15722 55 1PZ 0.00894 0.05784 -0.01114 -0.02189 -0.04155 56 18 H 1S -0.14842 0.15591 -0.17933 -0.06039 0.15027 57 19 H 1S 0.15462 0.19283 -0.06935 0.12482 -0.16427 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54222 1 1 C 1S 0.03856 -0.03063 -0.19098 0.01698 -0.01870 2 1PX 0.30360 -0.01602 -0.14050 -0.04013 0.10127 3 1PY -0.00767 0.30612 -0.03165 -0.03915 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0.03965 0.00139 0.22498 8 1PZ -0.04766 0.07694 0.06561 -0.13876 -0.10914 9 3 C 1S -0.11456 0.08746 -0.03348 0.15168 0.06259 10 1PX 0.02439 -0.02290 -0.04311 -0.11076 0.06896 11 1PY 0.02164 0.20968 -0.09864 0.03902 -0.01983 12 1PZ -0.03488 -0.06940 0.08330 0.05719 -0.04278 13 4 C 1S 0.01189 0.12225 -0.05336 0.05867 -0.03699 14 1PX -0.02034 -0.01572 0.01029 0.04517 -0.03666 15 1PY 0.11419 -0.04314 -0.08759 -0.21349 0.01954 16 1PZ -0.00017 0.01892 -0.00884 0.01092 0.01370 17 5 C 1S 0.07181 -0.21037 0.09622 -0.12077 0.05001 18 1PX -0.03638 0.06327 -0.02097 0.13905 0.09478 19 1PY -0.00757 0.15768 -0.09720 -0.04129 0.19614 20 1PZ 0.02236 -0.08068 0.04309 -0.07730 -0.11303 21 6 C 1S -0.04401 0.08818 0.15106 -0.23701 -0.05275 22 1PX -0.00944 0.02627 0.15499 -0.18152 0.23482 23 1PY -0.06430 -0.00191 -0.10131 0.21897 -0.20395 24 1PZ 0.02529 -0.01807 -0.07555 0.05980 -0.09846 25 7 H 1S 0.58361 0.35072 -0.01283 0.03710 0.06208 26 8 H 1S -0.13380 0.11462 0.05509 0.20217 0.44786 27 9 H 1S -0.30758 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848851 Mulliken charges: 1 1 C -0.209033 2 C -0.079308 3 C -0.141836 4 C 0.191537 5 C -0.243005 6 C -0.058307 7 H 0.147421 8 H 0.153603 9 H 0.143522 10 C -0.101584 11 C -0.529593 12 H 0.161785 13 H 0.142550 14 H 0.173332 15 S 1.191540 16 O -0.621905 17 O -0.645460 18 H 0.173592 19 H 0.151149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055430 2 C 0.064214 3 C -0.141836 4 C 0.191537 5 C -0.081220 6 C 0.084243 10 C 0.196987 11 C -0.182669 15 S 1.191540 16 O -0.621905 17 O -0.645460 APT charges: 1 1 C -0.388774 2 C 0.002210 3 C -0.389155 4 C 0.421732 5 C -0.377267 6 C 0.092157 7 H 0.187682 8 H 0.194627 9 H 0.161273 10 C 0.035193 11 C -0.820259 12 H 0.181019 13 H 0.172870 14 H 0.186406 15 S 1.084066 16 O -0.584828 17 O -0.518807 18 H 0.226178 19 H 0.133668 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194147 2 C 0.163484 3 C -0.389155 4 C 0.421732 5 C -0.196249 6 C 0.265027 10 C 0.356543 11 C -0.407675 15 S 1.084066 16 O -0.584828 17 O -0.518807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3974 Z= 2.4957 Tot= 2.8930 N-N= 3.410613883721D+02 E-N=-6.107029239779D+02 KE=-3.438850041048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910249 2 O -1.097432 -1.073357 3 O -1.081541 -0.901445 4 O -1.015900 -1.014813 5 O -0.989770 -1.004421 6 O -0.902938 -0.910541 7 O -0.846322 -0.860948 8 O -0.773033 -0.778208 9 O -0.746386 -0.663257 10 O -0.713354 -0.678504 11 O -0.633005 -0.623532 12 O -0.610607 -0.581181 13 O -0.591275 -0.608804 14 O -0.564084 -0.457023 15 O -0.542223 -0.411873 16 O -0.534580 -0.438546 17 O -0.527147 -0.524036 18 O -0.517158 -0.439384 19 O -0.510290 -0.510908 20 O -0.496223 -0.483938 21 O -0.478664 -0.444158 22 O -0.454123 -0.442680 23 O -0.439594 -0.332730 24 O -0.433489 -0.429633 25 O -0.424427 -0.287687 26 O -0.399862 -0.381538 27 O -0.378286 -0.372108 28 O -0.341876 -0.293116 29 O -0.310622 -0.335632 30 V -0.035476 -0.293178 31 V -0.008128 -0.172475 32 V 0.022677 -0.138771 33 V 0.031840 -0.272276 34 V 0.045118 -0.197318 35 V 0.093208 -0.224297 36 V 0.104197 -0.046642 37 V 0.140920 -0.216702 38 V 0.143107 -0.210925 39 V 0.158652 -0.229722 40 V 0.169279 -0.198195 41 V 0.181686 -0.213858 42 V 0.187314 -0.207653 43 V 0.193703 -0.211951 44 V 0.206812 -0.223428 45 V 0.208170 -0.236787 46 V 0.212832 -0.253294 47 V 0.214349 -0.248342 48 V 0.214706 -0.242282 49 V 0.223192 -0.221080 50 V 0.224972 -0.220841 51 V 0.226755 -0.233529 52 V 0.233126 -0.242228 53 V 0.284582 -0.064573 54 V 0.294019 -0.120917 55 V 0.300060 -0.096016 56 V 0.305209 -0.103164 57 V 0.335988 -0.038828 Total kinetic energy from orbitals=-3.438850041048D+01 Exact polarizability: 132.264 -0.513 127.169 -18.909 -2.748 59.988 Approx polarizability: 99.470 -5.279 124.270 -19.030 1.581 50.904 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 --- -333.3641 -1.5287 -1.0631 -0.2827 0.0163 0.7613 Low frequencies --- 1.7596 63.4649 84.1198 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2315364 16.0830499 44.7181206 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 -- -333.3641 63.4649 84.1198 Red. masses -- 7.0632 7.4394 5.2923 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7091 1.6155 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1169 176.7684 224.0239 Red. masses -- 6.5553 8.9277 4.8685 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6417 1.3604 19.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6832 295.1897 304.7134 Red. masses -- 3.9085 14.1890 9.0955 Frc consts -- 0.1356 0.7285 0.4976 IR Inten -- 0.1955 60.0555 71.2236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.00 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.7727 420.3113 434.7239 Red. masses -- 2.7516 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2622 2.7039 9.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 13 14 15 A A A Frequencies -- 448.0423 490.0899 558.0257 Red. masses -- 2.8206 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1095 0.6691 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 18 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 19 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 16 17 18 A A A Frequencies -- 702.8212 711.0893 747.8252 Red. masses -- 1.1916 2.2645 1.1285 Frc consts -- 0.3468 0.6746 0.3718 IR Inten -- 23.5866 0.2279 5.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6007 821.9230 854.0048 Red. masses -- 1.2638 5.8128 2.9234 Frc consts -- 0.4917 2.3136 1.2562 IR Inten -- 41.5313 3.1828 32.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.14 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.12 0.02 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 22 23 24 A A A Frequencies -- 894.1080 898.2757 948.7418 Red. masses -- 2.8545 1.9857 1.5131 Frc consts -- 1.3445 0.9440 0.8024 IR Inten -- 58.9668 44.5717 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 -0.05 -0.02 0.00 2 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 -0.03 -0.04 0.08 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 0.02 0.01 0.00 4 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 0.02 -0.02 0.00 5 6 -0.07 0.05 -0.08 0.04 0.08 0.08 -0.01 0.08 0.02 6 6 -0.04 0.01 -0.02 0.03 0.02 0.07 -0.04 0.02 -0.02 7 1 -0.08 -0.15 -0.15 -0.01 -0.14 -0.15 -0.32 0.21 0.22 8 1 -0.26 -0.01 -0.33 0.15 0.08 0.25 0.04 0.12 0.15 9 1 -0.31 -0.12 -0.20 0.23 0.10 0.41 -0.16 -0.09 -0.12 10 6 0.05 -0.06 0.00 0.01 -0.05 0.01 0.07 0.04 -0.09 11 6 0.07 0.05 -0.05 0.04 0.00 -0.01 0.04 -0.09 -0.02 12 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 -0.10 0.04 -0.11 13 1 0.03 0.02 0.17 -0.26 -0.12 -0.30 0.03 0.02 0.17 14 1 -0.20 -0.02 -0.25 0.10 0.07 -0.04 0.35 0.27 -0.13 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.08 0.05 0.00 0.00 0.00 17 8 -0.01 -0.20 0.02 -0.01 -0.12 0.02 0.00 0.01 0.00 18 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 -0.28 0.08 0.16 19 1 0.01 -0.10 -0.04 -0.10 -0.01 -0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9873 962.0439 985.2740 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9123 2.9400 2.9921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 28 29 30 A A A Frequencies -- 1037.4819 1054.7668 1106.1964 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2480 6.1927 5.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2155 1185.7748 1194.5110 Red. masses -- 1.3588 13.5048 1.0618 Frc consts -- 1.0907 11.1877 0.8927 IR Inten -- 6.2905 185.3138 2.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7781 1307.3410 1322.7640 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4074 25.6431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2560 1382.5850 1446.7201 Red. masses -- 1.8924 1.9371 6.5340 Frc consts -- 2.0600 2.1817 8.0574 IR Inten -- 5.7105 10.9708 22.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2796 1650.1481 1661.8738 Red. masses -- 8.4152 9.6652 9.8385 Frc consts -- 12.3035 15.5062 16.0093 IR Inten -- 116.1698 76.1151 9.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1735.5565 2708.0708 2717.1017 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1538 39.7854 50.7809 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2739 2747.3618 2756.1443 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8662 53.2104 80.6295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7822 2765.5193 2775.9088 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3276 203.0889 125.4313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.828092226.014772619.90418 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03328 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.63 254.33 322.32 (Kelvin) 349.17 424.71 438.41 501.81 604.73 625.47 644.63 705.13 802.87 1011.20 1023.10 1075.95 1169.15 1182.56 1228.72 1286.42 1292.42 1365.03 1379.77 1384.16 1417.59 1492.70 1517.57 1591.57 1679.36 1706.06 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.51 2266.47 2374.19 2391.06 2497.08 3896.31 3909.30 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721543D-44 -44.141738 -101.640108 Total V=0 0.373863D+17 16.572712 38.160080 Vib (Bot) 0.934362D-58 -58.029485 -133.617827 Vib (Bot) 1 0.325246D+01 0.512212 1.179412 Vib (Bot) 2 0.244662D+01 0.388566 0.894706 Vib (Bot) 3 0.177719D+01 0.249733 0.575031 Vib (Bot) 4 0.113749D+01 0.055949 0.128827 Vib (Bot) 5 0.881457D+00 -0.054799 -0.126179 Vib (Bot) 6 0.806978D+00 -0.093138 -0.214459 Vib (Bot) 7 0.645986D+00 -0.189777 -0.436977 Vib (Bot) 8 0.622451D+00 -0.205895 -0.474090 Vib (Bot) 9 0.529417D+00 -0.276202 -0.635978 Vib (Bot) 10 0.417661D+00 -0.379176 -0.873085 Vib (Bot) 11 0.399322D+00 -0.398677 -0.917987 Vib (Bot) 12 0.383355D+00 -0.416398 -0.958793 Vib (Bot) 13 0.338291D+00 -0.470710 -1.083849 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276338 Vib (V=0) 0.484134D+03 2.684965 6.182361 Vib (V=0) 1 0.379067D+01 0.578716 1.332542 Vib (V=0) 2 0.299718D+01 0.476714 1.097673 Vib (V=0) 3 0.234618D+01 0.370362 0.852790 Vib (V=0) 4 0.174253D+01 0.241181 0.555341 Vib (V=0) 5 0.151339D+01 0.179952 0.414355 Vib (V=0) 6 0.144932D+01 0.161165 0.371096 Vib (V=0) 7 0.131688D+01 0.119547 0.275268 Vib (V=0) 8 0.129840D+01 0.113409 0.261134 Vib (V=0) 9 0.122821D+01 0.089271 0.205554 Vib (V=0) 10 0.115149D+01 0.061261 0.141058 Vib (V=0) 11 0.113989D+01 0.056863 0.130931 Vib (V=0) 12 0.113005D+01 0.053097 0.122261 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902055D+06 5.955233 13.712430 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000150 0.000000799 -0.000000122 2 6 0.000000849 -0.000000558 -0.000001016 3 6 -0.000003165 0.000002030 -0.000001180 4 6 0.000002719 -0.000000151 0.000000996 5 6 0.000000167 0.000000366 0.000000204 6 6 -0.000000167 -0.000000395 0.000000244 7 1 -0.000001681 0.000000120 0.000000442 8 1 0.000000055 0.000000005 0.000000032 9 1 0.000000011 0.000000044 0.000000015 10 6 0.000006968 -0.000000619 0.000003050 11 6 0.000001614 -0.000002613 0.000004048 12 1 -0.000000060 -0.000000092 -0.000000101 13 1 0.000000006 -0.000000031 -0.000000028 14 1 0.000000380 0.000001342 0.000001929 15 16 -0.000006500 0.000004259 -0.000006123 16 8 0.000000174 -0.000001128 -0.000001583 17 8 -0.000001469 -0.000001201 -0.000003416 18 1 0.000001625 -0.000001741 0.000003288 19 1 -0.000001375 -0.000000435 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006968 RMS 0.000002119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026170 RMS 0.000005901 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 --- -0.03905 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24029 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31189 0.40346 0.41842 0.44155 0.46896 Eigenvalues --- 0.49351 0.60791 0.64173 0.67703 0.70873 Eigenvalues --- 0.89996 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 0.70911 0.30530 -0.29621 -0.25696 0.23902 R20 R19 A27 R9 D30 1 0.17501 -0.14825 0.13236 -0.12575 -0.11687 Angle between quadratic step and forces= 86.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97448 0.00001 0.00000 -0.00035 -0.00035 3.97413 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74353 0.00000 0.00000 0.00002 0.00002 2.74355 R20 4.08155 0.00000 0.00000 -0.00002 -0.00002 4.08153 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A8 2.10317 -0.00001 0.00000 0.00001 0.00001 2.10318 A9 2.11246 0.00001 0.00000 -0.00002 -0.00002 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00001 0.00000 -0.00001 -0.00001 2.12208 A12 2.10224 -0.00001 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A20 1.70425 0.00003 0.00000 0.00003 0.00003 1.70428 A21 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A22 1.74830 -0.00002 0.00000 -0.00011 -0.00011 1.74819 A23 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A26 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11815 0.00002 0.00000 0.00002 0.00002 2.11817 A29 1.98702 0.00001 0.00000 -0.00004 -0.00004 1.98698 D1 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D2 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D3 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D7 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D8 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D9 -0.03410 0.00000 0.00000 -0.00003 -0.00003 -0.03413 D10 -3.05282 0.00000 0.00000 -0.00002 -0.00002 -3.05284 D11 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D12 0.09948 0.00000 0.00000 -0.00002 -0.00002 0.09946 D13 0.02038 0.00000 0.00000 0.00004 0.00004 0.02041 D14 -2.99654 -0.00001 0.00000 0.00005 0.00005 -2.99649 D15 3.03841 0.00000 0.00000 0.00003 0.00003 3.03844 D16 0.02150 0.00000 0.00000 0.00004 0.00004 0.02154 D17 0.10916 -0.00001 0.00000 0.00000 0.00000 0.10917 D18 1.97954 -0.00001 0.00000 -0.00011 -0.00011 1.97943 D19 -2.89232 0.00000 0.00000 0.00008 0.00008 -2.89224 D20 -2.90589 -0.00001 0.00000 0.00001 0.00001 -2.90588 D21 -1.03551 -0.00002 0.00000 -0.00011 -0.00011 -1.03562 D22 0.37582 0.00000 0.00000 0.00008 0.00008 0.37590 D23 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D24 -3.13998 0.00000 0.00000 -0.00002 -0.00002 -3.14000 D25 3.02148 0.00001 0.00000 -0.00003 -0.00003 3.02145 D26 -0.12158 0.00000 0.00000 -0.00003 -0.00003 -0.12161 D27 -0.47114 0.00000 0.00000 -0.00005 -0.00005 -0.47120 D28 3.06051 0.00001 0.00000 0.00001 0.00001 3.06052 D29 2.79866 0.00000 0.00000 -0.00004 -0.00004 2.79862 D30 0.04713 0.00000 0.00000 0.00002 0.00002 0.04716 D31 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D34 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D35 0.69718 0.00000 0.00000 0.00010 0.00010 0.69728 D36 2.87500 0.00000 0.00000 0.00009 0.00009 2.87509 D37 -1.78150 0.00000 0.00000 -0.00005 -0.00005 -1.78155 D38 -2.34446 0.00000 0.00000 -0.00006 -0.00006 -2.34451 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-8.049250D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1032 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8866 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6832 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0785 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5026 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0349 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5864 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4495 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0386 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.662 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5222 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2069 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6465 -DE/DX = 0.0 ! ! A21 A(3,10,19) 123.9979 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1701 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.3654 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.345 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4721 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.361 -DE/DX = 0.0 ! ! A29 A(15,17,19) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3378 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3025 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7907 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4891 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9537 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9137 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6597 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6998 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1676 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6891 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0883 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2316 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2547 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.4195 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -165.7175 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.495 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3302 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 21.5328 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1765 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9077 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1183 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9658 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9946 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3545 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3515 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8433 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2445 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4464 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9455 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7256 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.0723 -DE/DX = 0.0 ! ! 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') 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 Nov 02 14:01:00 2016.