Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1844. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\endo\IRC calcs\E2_endo_IRCTSE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05263 0.66563 0. C -2.14045 0.4347 0.77248 C -3.07852 1.50152 1.11189 C -2.80537 2.83525 0.58362 C -1.63215 3.01033 -0.26696 C -0.78947 1.98566 -0.53554 H -4.47821 0.20972 2.10237 H -0.34868 -0.1297 -0.24547 H -2.35351 -0.55724 1.16984 C -4.24657 1.21621 1.77745 C -3.69745 3.8586 0.7558 H -1.45792 4.00854 -0.66961 H 0.09363 2.11581 -1.15726 H -4.45479 3.87875 1.53185 H -4.81306 1.9663 2.31681 H -3.62602 4.78628 0.20101 O -5.33527 2.96906 -0.21793 S -5.63371 1.55724 -0.05804 O -5.38553 0.45464 -0.92742 Add virtual bond connecting atoms O17 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4596 estimate D2E/DX2 ! ! R9 R(4,11) 1.3685 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0827 estimate D2E/DX2 ! ! R14 R(10,15) 1.0837 estimate D2E/DX2 ! ! R15 R(11,14) 1.0845 estimate D2E/DX2 ! ! R16 R(11,16) 1.0833 estimate D2E/DX2 ! ! R17 R(11,17) 2.1028 estimate D2E/DX2 ! ! R18 R(14,17) 2.1597 estimate D2E/DX2 ! ! R19 R(17,18) 1.4519 estimate D2E/DX2 ! ! R20 R(18,19) 1.4259 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.815 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5218 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6625 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3607 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0393 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5743 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4495 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.5857 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0796 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0334 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5029 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6828 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9645 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3498 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2219 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.8903 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8864 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.3428 estimate D2E/DX2 ! ! A20 A(3,10,15) 122.7937 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.4717 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.9965 estimate D2E/DX2 ! ! A23 A(4,11,16) 122.2071 estimate D2E/DX2 ! ! A24 A(4,11,17) 97.6504 estimate D2E/DX2 ! ! A25 A(14,11,16) 113.3654 estimate D2E/DX2 ! ! A26 A(16,11,17) 100.1635 estimate D2E/DX2 ! ! A27 A(11,17,18) 121.3629 estimate D2E/DX2 ! ! A28 A(14,17,18) 113.8385 estimate D2E/DX2 ! ! A29 A(17,18,19) 130.4682 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8433 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2435 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4664 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4468 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0849 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.493 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7868 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.209 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1829 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.122 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9003 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.9612 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.1581 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.0782 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.6959 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2242 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 2.707 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 160.3426 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 175.3582 estimate D2E/DX2 ! ! D20 D(4,3,10,15) -27.0062 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.9471 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.6675 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.9063 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 5.7084 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 21.5464 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -166.4925 estimate D2E/DX2 ! ! D27 D(3,4,11,17) -59.3331 estimate D2E/DX2 ! ! D28 D(5,4,11,14) -165.7045 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 6.2566 estimate D2E/DX2 ! ! D30 D(5,4,11,17) 113.4161 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.3375 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.1019 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.3039 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.2567 estimate D2E/DX2 ! ! D35 D(4,11,17,18) 39.9653 estimate D2E/DX2 ! ! D36 D(16,11,17,18) 164.7449 estimate D2E/DX2 ! ! D37 D(11,17,18,19) -102.0928 estimate D2E/DX2 ! ! D38 D(14,17,18,19) -134.3476 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052632 0.665635 0.000000 2 6 0 -2.140446 0.434698 0.772480 3 6 0 -3.078517 1.501519 1.111893 4 6 0 -2.805370 2.835246 0.583619 5 6 0 -1.632153 3.010329 -0.266955 6 6 0 -0.789470 1.985663 -0.535537 7 1 0 -4.478212 0.209717 2.102366 8 1 0 -0.348685 -0.129696 -0.245467 9 1 0 -2.353515 -0.557237 1.169841 10 6 0 -4.246570 1.216213 1.777448 11 6 0 -3.697446 3.858598 0.755803 12 1 0 -1.457917 4.008538 -0.669610 13 1 0 0.093634 2.115809 -1.157257 14 1 0 -4.454792 3.878749 1.531851 15 1 0 -4.813064 1.966303 2.316810 16 1 0 -3.626024 4.786283 0.201010 17 8 0 -5.335272 2.969064 -0.217934 18 16 0 -5.633711 1.557243 -0.058037 19 8 0 -5.385535 0.454645 -0.927421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457482 1.460577 0.000000 4 C 2.849546 2.498084 1.460312 0.000000 5 C 2.429959 2.823590 2.503937 1.459647 0.000000 6 C 1.448630 2.437527 2.861496 2.457266 1.353585 7 H 4.045047 2.698956 2.146843 3.463870 4.642969 8 H 1.090113 2.136624 3.457640 3.938726 3.392272 9 H 2.134535 1.089600 2.183452 3.472286 3.913090 10 C 3.696444 2.460993 1.374304 2.474581 3.772746 11 C 4.214415 3.761332 2.462863 1.368465 2.455815 12 H 3.433312 3.913796 3.476383 2.182390 1.090372 13 H 2.180865 3.397224 3.948283 3.457233 2.138023 14 H 4.923958 4.218332 2.778798 2.169939 3.457911 15 H 4.604367 3.445817 2.162522 2.791030 4.228951 16 H 4.862355 4.633553 3.452412 2.150909 2.710816 17 O 4.867678 4.196528 3.002511 2.657216 3.703673 18 S 4.667399 3.762016 2.810846 3.169310 4.262343 19 O 4.436065 3.663422 3.252242 3.822009 4.588640 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180178 4.762406 0.000000 9 H 3.438152 2.443800 2.491030 0.000000 10 C 4.230070 1.082711 4.593165 2.664201 0.000000 11 C 3.692123 3.967009 5.303134 4.634347 2.885740 12 H 2.134671 5.589014 4.305261 5.003197 4.643464 13 H 1.087817 5.929596 2.463595 4.306866 5.315932 14 H 4.614375 3.713197 6.007213 4.921828 2.681934 15 H 4.932096 1.801029 5.557801 3.705830 1.083726 16 H 4.053642 5.028552 5.925128 5.577734 3.951662 17 O 4.661788 3.705717 5.871041 4.821991 2.870419 18 S 4.886535 2.796130 5.550891 4.091258 2.325826 19 O 4.860185 3.172197 5.116285 3.823030 3.032086 11 12 13 14 15 11 C 0.000000 12 H 2.658905 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.084541 3.720825 5.570228 0.000000 15 H 2.694833 4.934211 6.013915 2.098087 0.000000 16 H 1.083280 2.462429 4.776209 1.811522 3.719941 17 O 2.102833 4.039604 5.575248 2.159750 2.775456 18 S 3.115717 4.880586 5.858563 3.050735 2.545720 19 O 4.155693 5.303094 5.730060 4.317266 3.624620 16 17 18 19 16 H 0.000000 17 O 2.529689 0.000000 18 S 3.811117 1.451851 0.000000 19 O 4.809607 2.613083 1.425883 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 2.515550 -1.171086 -0.231257 2 6 0 1.427736 -1.402023 0.541223 3 6 0 0.489665 -0.335202 0.880636 4 6 0 0.762812 0.998525 0.352362 5 6 0 1.936029 1.173608 -0.498212 6 6 0 2.778712 0.148942 -0.766794 7 1 0 -0.910030 -1.627004 1.871109 8 1 0 3.219497 -1.966417 -0.476724 9 1 0 1.214667 -2.393958 0.938584 10 6 0 -0.678388 -0.620508 1.546191 11 6 0 -0.129263 2.021877 0.524546 12 1 0 2.110266 2.171817 -0.900867 13 1 0 3.661816 0.279087 -1.388514 14 1 0 -0.886609 2.042028 1.300594 15 1 0 -1.244882 0.129582 2.085553 16 1 0 -0.057841 2.949562 -0.030247 17 8 0 -1.767090 1.132344 -0.449191 18 16 0 -2.065529 -0.279477 -0.289294 19 8 0 -1.817353 -1.382075 -1.158678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575784 0.8107483 0.6888520 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753700472250 -2.213032384046 -0.437012439261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698029845228 -2.649439674663 1.022763203870 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 0.925332947769 -0.633439812663 1.664160819812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441506454039 1.886938854607 0.665867636688 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 3.658565341792 2.217797350918 -0.941484279066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.251005058130 0.281458928540 -1.449030703288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.719707738892 -3.074591304473 3.535883531829 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 6.083967226739 -3.715990413575 -0.900877843922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295387429155 -4.523925089245 1.773666669760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281967434088 -1.172589594385 2.921877496184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244272505655 3.820794194706 0.991248241152 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 3.987824025215 4.104138921299 -1.702391955103 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 6.919829812044 0.527398906516 -2.623911234626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.675449026206 3.858874339852 2.457766427126 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 H15 Shell 15 S 6 bf 39 - 39 -2.352485678792 0.244875285464 3.941123962670 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 H16 Shell 16 S 6 bf 40 - 40 -0.109304150359 5.573864756467 -0.057158589290 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 O17 Shell 17 SP 6 bf 41 - 44 -3.339315420614 2.139819141024 -0.848848014305 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.903283908475 -0.528135789723 -0.546686474835 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 O19 Shell 19 SP 6 bf 54 - 57 -3.434299634399 -2.611744134126 -2.189584139148 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 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 341.0625613181 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) = -0.540825165768E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28023 -0.16929 0.37492 -0.15797 2 1PX -0.00948 -0.07615 0.03870 -0.01535 0.08771 3 1PY 0.00541 0.07249 -0.03899 0.06649 0.07889 4 1PZ 0.00376 0.03009 -0.01485 -0.00703 -0.07868 5 2 C 1S 0.03680 0.30302 -0.16223 0.15001 -0.36708 6 1PX -0.01454 0.00726 -0.01905 0.15422 0.04002 7 1PY 0.01571 0.10461 -0.04553 -0.00652 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01962 9 3 C 1S 0.09726 0.38050 -0.12665 -0.27197 -0.30997 10 1PX -0.03425 0.03687 -0.04714 0.15041 0.04024 11 1PY 0.00678 0.03571 0.01153 -0.08263 0.18563 12 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06057 13 4 C 1S 0.06818 0.38386 -0.10956 -0.27891 0.29206 14 1PX -0.02353 0.01063 -0.04872 0.16612 0.03752 15 1PY -0.01771 -0.05941 0.03622 -0.04587 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08307 -0.08855 17 5 C 1S 0.02354 0.30729 -0.15138 0.14486 0.38241 18 1PX -0.01037 -0.03230 -0.00480 0.13181 -0.03105 19 1PY -0.00767 -0.09035 0.05327 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01382 -0.05438 0.01745 21 6 C 1S 0.01505 0.27698 -0.16396 0.36624 0.17675 22 1PX -0.00851 -0.09262 0.04627 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13499 24 1PZ 0.00494 0.06168 -0.03268 0.03946 -0.00470 25 7 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 27 9 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 28 10 C 1S 0.09887 0.18262 -0.02659 -0.30867 -0.30687 29 1PX -0.00115 0.08345 -0.03495 -0.07196 -0.09603 30 1PY 0.01571 0.03644 0.01518 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01269 0.04140 0.04128 32 11 C 1S 0.04407 0.20569 -0.00352 -0.33847 0.31397 33 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08910 34 1PY -0.02948 -0.08543 0.00441 0.08566 -0.03168 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04537 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 38 14 H 1S 0.02621 0.08192 0.01769 -0.15045 0.09582 39 15 H 1S 0.04546 0.07304 0.00805 -0.13945 -0.09544 40 16 H 1S 0.01078 0.06885 -0.00171 -0.11760 0.14625 41 17 O 1S 0.39509 0.16901 0.59373 0.15453 0.03066 42 1PX -0.02489 0.01493 -0.04290 -0.05876 0.02199 43 1PY -0.23575 -0.03166 -0.17857 -0.06511 0.01467 44 1PZ 0.00750 0.03343 0.04033 -0.03085 0.00264 45 18 S 1S 0.62511 -0.05903 0.05843 0.03923 -0.00586 46 1PX 0.12196 0.02342 0.01408 -0.03444 -0.01739 47 1PY 0.01073 0.16712 0.42125 0.08145 -0.00054 48 1PZ -0.18348 0.09975 0.09832 -0.05424 -0.04741 49 1D 0 -0.02558 -0.00851 -0.03371 -0.01125 -0.00119 50 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 51 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00755 52 1D+2 -0.08189 0.00797 -0.02460 -0.01971 -0.00526 53 1D-2 0.00391 0.01388 0.03386 0.00482 0.00161 54 19 O 1S 0.47509 -0.28177 -0.47898 -0.02380 0.05899 55 1PX -0.02951 0.02662 0.03266 -0.00838 -0.00905 56 1PY 0.22483 -0.07527 -0.09057 0.00981 0.01409 57 1PZ 0.14906 -0.05979 -0.10118 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 1 1 C 1S 0.30190 0.27568 0.10344 -0.14675 0.19183 2 1PX -0.08465 0.16803 0.14118 -0.00148 0.04885 3 1PY -0.14293 0.05062 0.14543 0.10892 -0.12684 4 1PZ 0.09578 -0.12548 -0.13061 -0.02700 0.00517 5 2 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 6 1PX 0.16265 0.12118 0.01991 -0.15538 0.18487 7 1PY -0.05312 -0.07510 0.18803 0.06585 -0.06202 8 1PZ -0.08803 -0.06444 -0.06072 0.09165 -0.09872 9 3 C 1S -0.13618 -0.18339 0.20360 0.16176 -0.13087 10 1PX 0.14825 -0.22227 0.01404 0.04673 -0.09430 11 1PY 0.01977 -0.00031 0.30597 -0.10001 0.13131 12 1PZ -0.08519 0.12752 -0.08084 0.02866 0.05406 13 4 C 1S 0.10886 -0.19992 0.21730 -0.14606 0.16045 14 1PX -0.13706 -0.17437 -0.10166 -0.08222 0.11981 15 1PY 0.14117 0.14448 -0.25720 -0.06329 0.03448 16 1PZ 0.04168 0.06550 0.14590 0.06732 -0.08914 17 5 C 1S -0.30083 -0.17140 -0.28634 -0.07348 0.10648 18 1PX -0.13935 0.14441 -0.05284 0.15107 -0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08889 20 1PZ 0.07015 -0.08815 0.08587 -0.08114 0.10133 21 6 C 1S -0.26363 0.30222 0.10913 0.16771 -0.18833 22 1PX 0.03376 0.11954 0.06542 0.05364 -0.07110 23 1PY -0.20569 -0.15399 -0.22697 0.06319 -0.09170 24 1PZ 0.03403 -0.03768 0.02124 -0.05285 0.07412 25 7 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06668 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09024 0.23978 29 1PX -0.02961 -0.09548 0.07813 0.16668 -0.10614 30 1PY 0.00327 0.02338 0.14301 -0.01677 0.00501 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13814 32 11 C 1S 0.36731 0.27445 -0.15000 0.12076 -0.20911 33 1PX 0.01726 -0.09133 0.02568 -0.14436 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05001 0.04925 0.02344 -0.07159 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16429 39 15 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 40 16 H 1S 0.16778 0.13580 -0.17390 0.08563 -0.13451 41 17 O 1S 0.05732 -0.05198 -0.03153 0.41803 0.29726 42 1PX 0.03523 0.04910 -0.00431 0.07439 0.01835 43 1PY 0.03717 0.03397 -0.03245 0.25307 0.15717 44 1PZ 0.00897 0.05785 -0.01114 -0.02189 -0.04160 45 18 S 1S -0.04024 0.03298 -0.00695 -0.41635 -0.31013 46 1PX -0.01674 0.03054 0.00519 0.01562 0.02091 47 1PY 0.00274 -0.03434 0.01493 -0.00278 -0.00062 48 1PZ -0.05380 0.07899 -0.02598 -0.08777 -0.00341 49 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 50 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 53 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 54 19 O 1S 0.06571 -0.01846 -0.00128 0.40032 0.31364 55 1PX -0.00669 0.00849 0.00029 0.03157 0.03580 56 1PY 0.00565 -0.00715 0.00759 -0.14192 -0.15213 57 1PZ -0.01140 0.02218 -0.01048 -0.13648 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02564 0.18477 -0.01426 -0.02109 2 1PX 0.25914 -0.12194 0.10276 -0.04040 0.13824 3 1PY -0.22780 -0.24829 -0.12714 0.01215 -0.11632 4 1PZ -0.11135 0.14840 -0.04244 -0.07615 -0.02686 5 2 C 1S 0.00621 0.07845 -0.18115 0.00655 -0.00802 6 1PX -0.11180 0.19913 0.05143 -0.07876 -0.04879 7 1PY -0.22487 -0.20049 0.18751 -0.05285 -0.05404 8 1PZ 0.12765 -0.07267 -0.10215 -0.08097 0.08925 9 3 C 1S 0.10236 -0.02697 0.20189 -0.05862 0.02355 10 1PX -0.15141 -0.08168 -0.16003 -0.10877 0.12609 11 1PY -0.05268 0.27299 -0.03029 -0.07566 0.08707 12 1PZ 0.09878 -0.01192 0.05995 -0.20844 -0.02676 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01081 0.06879 14 1PX -0.11646 -0.17191 0.10948 -0.11267 0.09378 15 1PY 0.15452 -0.16600 -0.14002 -0.01969 -0.13600 16 1PZ 0.02314 0.17009 -0.05923 -0.21461 0.02855 17 5 C 1S 0.00556 0.08366 0.17286 -0.01082 0.01848 18 1PX -0.00719 0.23846 0.00780 -0.08594 -0.04002 19 1PY 0.27423 0.02785 0.20121 -0.05547 0.01577 20 1PZ -0.07675 -0.16291 -0.07571 -0.05898 0.05474 21 6 C 1S 0.03859 -0.03063 -0.19099 0.01698 -0.01867 22 1PX 0.30362 -0.01602 -0.14046 -0.04017 0.10136 23 1PY -0.00763 0.30612 -0.03167 -0.03909 0.03065 24 1PZ -0.20124 -0.07344 0.09185 -0.05557 -0.04726 25 7 H 1S -0.07796 -0.21222 -0.17337 0.02489 0.06888 26 8 H 1S 0.25526 0.03184 0.21007 -0.02023 0.12018 27 9 H 1S 0.17606 0.10697 -0.24343 0.02847 0.06251 28 10 C 1S -0.06816 -0.05980 -0.02747 -0.04062 -0.01657 29 1PX 0.25316 -0.06633 0.26016 -0.09832 -0.07592 30 1PY -0.02641 0.32441 0.11953 -0.11920 -0.06324 31 1PZ -0.14572 -0.02013 -0.21399 -0.22738 0.09513 32 11 C 1S -0.06474 -0.05332 0.01707 -0.04891 -0.03256 33 1PX 0.22169 -0.17266 -0.20516 -0.07228 -0.13492 34 1PY -0.15026 -0.20804 0.29069 -0.13081 -0.00035 35 1PZ -0.09523 0.21579 -0.00984 -0.19775 0.06728 36 12 H 1S 0.18349 0.11602 0.24062 -0.03694 -0.00011 37 13 H 1S 0.25329 0.02632 -0.21267 0.00531 0.07167 38 14 H 1S -0.19353 0.16452 0.10399 -0.08800 0.09189 39 15 H 1S -0.18853 0.14150 -0.11889 -0.11854 0.02535 40 16 H 1S -0.07235 -0.22060 0.18060 -0.03613 -0.04286 41 17 O 1S -0.01548 -0.02772 0.00328 0.09500 0.27024 42 1PX -0.02267 0.07670 0.04001 0.45800 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0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85649 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.84887 39 15 H 1S 0.00000 0.00000 0.00000 0.82668 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88459 42 1PX 0.00000 1.62489 43 1PY 0.00000 0.00000 1.42175 44 1PZ 0.00000 0.00000 0.00000 1.71423 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.87477 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83043 47 1PY 0.00000 0.77142 48 1PZ 0.00000 0.00000 0.85480 49 1D 0 0.00000 0.00000 0.00000 0.07088 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.01594 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.12716 52 1D+2 0.00000 0.18491 53 1D-2 0.00000 0.00000 0.07815 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64452 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47310 57 1PZ 0.00000 1.62948 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99534 3 1PY 1.00998 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00768 15 1PY 0.98693 16 1PZ 1.06014 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96194 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05510 25 7 H 1S 0.82641 26 8 H 1S 0.85745 27 9 H 1S 0.83821 28 10 C 1S 1.12811 29 1PX 1.09155 30 1PY 1.17044 31 1PZ 1.13955 32 11 C 1S 1.13725 33 1PX 0.94306 34 1PY 1.02692 35 1PZ 0.99421 36 12 H 1S 0.85649 37 13 H 1S 0.84640 38 14 H 1S 0.84887 39 15 H 1S 0.82668 40 16 H 1S 0.85258 41 17 O 1S 1.88459 42 1PX 1.62489 43 1PY 1.42175 44 1PZ 1.71423 45 18 S 1S 1.87477 46 1PX 0.83043 47 1PY 0.77142 48 1PZ 0.85480 49 1D 0 0.07088 50 1D+1 0.01594 51 1D-1 0.12716 52 1D+2 0.18491 53 1D-2 0.07815 54 19 O 1S 1.87481 55 1PX 1.64452 56 1PY 1.47310 57 1PZ 1.62948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058287 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141948 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209066 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.826405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529648 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101428 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856485 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808457 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621912 Mulliken charges: 1 1 C -0.058287 2 C -0.243028 3 C 0.191574 4 C -0.141948 5 C -0.079265 6 C -0.209066 7 H 0.173595 8 H 0.142547 9 H 0.161787 10 C -0.529648 11 C -0.101428 12 H 0.143515 13 H 0.153604 14 H 0.151133 15 H 0.173323 16 H 0.147416 17 O -0.645456 18 S 1.191543 19 O -0.621912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081240 3 C 0.191574 4 C -0.141948 5 C 0.064250 6 C -0.055462 10 C -0.182730 11 C 0.197120 17 O -0.645456 18 S 1.191543 19 O -0.621912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3982 Z= 2.4962 Tot= 2.8938 N-N= 3.410625613181D+02 E-N=-6.107053467064D+02 KE=-3.438848691129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910242 2 O -1.097433 -1.073385 3 O -1.081528 -0.901418 4 O -1.015897 -1.014801 5 O -0.989764 -1.004417 6 O -0.902933 -0.910536 7 O -0.846327 -0.860953 8 O -0.773035 -0.778209 9 O -0.746398 -0.663245 10 O -0.713355 -0.678524 11 O -0.633004 -0.623532 12 O -0.610606 -0.581179 13 O -0.591269 -0.608799 14 O -0.564097 -0.457046 15 O -0.542230 -0.411878 16 O -0.534579 -0.438535 17 O -0.527145 -0.524050 18 O -0.517153 -0.439459 19 O -0.510291 -0.510830 20 O -0.496223 -0.483938 21 O -0.478661 -0.444140 22 O -0.454125 -0.442670 23 O -0.439605 -0.332765 24 O -0.433490 -0.429662 25 O -0.424426 -0.287661 26 O -0.399859 -0.381521 27 O -0.378270 -0.372093 28 O -0.341875 -0.293130 29 O -0.310614 -0.335627 30 V -0.035471 -0.293172 31 V -0.008137 -0.172483 32 V 0.022671 -0.138783 33 V 0.031835 -0.272287 34 V 0.045125 -0.197290 35 V 0.093210 -0.224246 36 V 0.104187 -0.046706 37 V 0.140925 -0.216697 38 V 0.143110 -0.210918 39 V 0.158662 -0.229718 40 V 0.169284 -0.198195 41 V 0.181683 -0.213882 42 V 0.187306 -0.207650 43 V 0.193701 -0.211948 44 V 0.206811 -0.223419 45 V 0.208164 -0.236797 46 V 0.212824 -0.253360 47 V 0.214346 -0.248322 48 V 0.214701 -0.242242 49 V 0.223192 -0.221076 50 V 0.224976 -0.220835 51 V 0.226758 -0.233534 52 V 0.233129 -0.242234 53 V 0.284558 -0.064577 54 V 0.293996 -0.120916 55 V 0.300038 -0.096027 56 V 0.305187 -0.103163 57 V 0.335966 -0.038826 Total kinetic energy from orbitals=-3.438848691129D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000978 -0.000000761 -0.000000465 2 6 0.000001049 0.000000059 -0.000000193 3 6 -0.000006565 -0.000001994 0.000001284 4 6 0.000001549 0.000002903 0.000000997 5 6 -0.000000332 0.000000021 -0.000000825 6 6 0.000000735 0.000000396 0.000001026 7 1 -0.000001196 0.000002962 -0.000002441 8 1 0.000000227 0.000000247 0.000000380 9 1 0.000000397 0.000000158 0.000000676 10 6 -0.000001018 0.000001432 -0.000007131 11 6 -0.000007985 -0.000006309 -0.000004103 12 1 -0.000000688 -0.000000405 -0.000001168 13 1 -0.000000076 0.000000048 -0.000000259 14 1 0.000002220 0.000001180 0.000001652 15 1 -0.000000682 -0.000001607 -0.000002186 16 1 0.000000018 -0.000000767 -0.000000922 17 8 0.000006752 0.000003627 0.000007515 18 16 0.000005314 -0.000003301 0.000002688 19 8 0.000001258 0.000002111 0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007985 RMS 0.000002833 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 0.000026916 RMS 0.000006054 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03063 0.04579 Eigenvalues --- 0.05710 0.07064 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24847 0.25000 0.33952 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35289 0.35458 Eigenvalues --- 0.35548 0.35601 0.35669 0.36944 0.37993 Eigenvalues --- 0.50158 0.51273 0.51752 0.53407 0.95118 Eigenvalues --- 1.07567 RFO step: Lambda=-4.95696308D-08 EMin= 1.23139259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057075 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 0.00000 0.00000 2.55875 R2 2.73751 0.00000 0.00000 0.00000 0.00000 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 0.00000 0.00000 0.00000 0.00000 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 0.00000 0.00000 -0.00001 -0.00001 2.75958 R7 2.59706 0.00000 0.00000 -0.00001 -0.00001 2.59705 R8 2.75833 0.00000 0.00000 0.00000 0.00000 2.75833 R9 2.58602 -0.00001 0.00000 -0.00001 -0.00001 2.58601 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97378 -0.00002 0.00000 -0.00017 -0.00017 3.97361 R18 4.08134 0.00000 0.00000 -0.00018 -0.00018 4.08116 R19 2.74360 0.00000 0.00000 0.00000 0.00000 2.74360 R20 2.69453 0.00000 0.00000 0.00000 0.00000 2.69453 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12095 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A8 2.10224 0.00001 0.00000 0.00001 0.00001 2.10225 A9 2.12207 -0.00001 0.00000 -0.00004 -0.00004 2.12203 A10 2.06088 0.00000 0.00000 0.00001 0.00001 2.06088 A11 2.11243 -0.00001 0.00000 -0.00006 -0.00006 2.11237 A12 2.10317 0.00001 0.00000 0.00004 0.00004 2.10321 A13 2.12376 0.00000 0.00000 -0.00001 -0.00001 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00002 0.00002 2.11785 A20 2.14315 0.00000 0.00000 0.00002 0.00002 2.14317 A21 1.96300 0.00000 0.00000 0.00001 0.00001 1.96301 A22 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A23 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A24 1.70432 -0.00003 0.00000 -0.00013 -0.00013 1.70419 A25 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A26 1.74818 0.00002 0.00000 0.00011 0.00011 1.74830 A27 2.11818 -0.00002 0.00000 -0.00008 -0.00008 2.11810 A28 1.98686 -0.00001 0.00000 -0.00006 -0.00006 1.98680 A29 2.27710 0.00000 0.00000 0.00001 0.00001 2.27710 D1 -0.01472 0.00000 0.00000 -0.00004 -0.00004 -0.01476 D2 3.12839 0.00000 0.00000 -0.00011 -0.00011 3.12828 D3 3.13228 0.00000 0.00000 0.00003 0.00003 3.13231 D4 -0.00780 0.00000 0.00000 -0.00004 -0.00004 -0.00784 D5 0.00148 0.00000 0.00000 0.00010 0.00010 0.00158 D6 -3.13274 0.00000 0.00000 0.00010 0.00010 -3.13264 D7 3.13787 0.00000 0.00000 0.00002 0.00002 3.13789 D8 0.00365 0.00000 0.00000 0.00003 0.00003 0.00368 D9 0.00319 0.00000 0.00000 -0.00017 -0.00017 0.00302 D10 3.02155 -0.00001 0.00000 -0.00041 -0.00041 3.02113 D11 -3.13985 0.00000 0.00000 -0.00010 -0.00010 -3.13995 D12 -0.12150 0.00000 0.00000 -0.00035 -0.00035 -0.12184 D13 0.02021 0.00000 0.00000 0.00032 0.00032 0.02053 D14 3.03824 0.00000 0.00000 0.00014 0.00014 3.03837 D15 -2.99666 0.00001 0.00000 0.00057 0.00057 -2.99609 D16 0.02137 0.00001 0.00000 0.00038 0.00038 0.02175 D17 0.04725 0.00000 0.00000 0.00006 0.00006 0.04730 D18 2.79851 0.00000 0.00000 0.00019 0.00019 2.79869 D19 3.06058 0.00000 0.00000 -0.00020 -0.00020 3.06038 D20 -0.47135 0.00000 0.00000 -0.00007 -0.00007 -0.47142 D21 -0.03398 0.00000 0.00000 -0.00028 -0.00028 -0.03426 D22 3.11834 0.00000 0.00000 -0.00021 -0.00021 3.11813 D23 -3.05269 0.00000 0.00000 -0.00009 -0.00009 -3.05278 D24 0.09963 0.00000 0.00000 -0.00002 -0.00002 0.09961 D25 0.37606 0.00001 0.00000 0.00039 0.00039 0.37644 D26 -2.90584 0.00001 0.00000 0.00043 0.00043 -2.90541 D27 -1.03556 0.00002 0.00000 0.00049 0.00049 -1.03507 D28 -2.89209 0.00000 0.00000 0.00020 0.00020 -2.89189 D29 0.10920 0.00001 0.00000 0.00024 0.00024 0.10944 D30 1.97948 0.00001 0.00000 0.00030 0.00030 1.97978 D31 0.02334 0.00000 0.00000 0.00007 0.00007 0.02342 D32 -3.12592 0.00000 0.00000 0.00006 0.00006 -3.12585 D33 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12945 D34 0.00448 0.00000 0.00000 -0.00001 -0.00001 0.00447 D35 0.69753 0.00000 0.00000 -0.00001 -0.00001 0.69751 D36 2.87534 0.00000 0.00000 -0.00001 -0.00001 2.87533 D37 -1.78186 0.00000 0.00000 0.00006 0.00006 -1.78180 D38 -2.34481 0.00000 0.00000 0.00005 0.00005 -2.34476 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-2.478481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052609 0.665681 0.000017 2 6 0 -2.140505 0.434760 0.772387 3 6 0 -3.078598 1.501596 1.111691 4 6 0 -2.805263 2.835355 0.583609 5 6 0 -1.632075 3.010382 -0.267015 6 6 0 -0.789407 1.985691 -0.535550 7 1 0 -4.478841 0.209734 2.101318 8 1 0 -0.348660 -0.129665 -0.245396 9 1 0 -2.353661 -0.557183 1.169681 10 6 0 -4.246954 1.216264 1.776696 11 6 0 -3.697302 3.858717 0.755870 12 1 0 -1.457811 4.008579 -0.669689 13 1 0 0.093711 2.115802 -1.157258 14 1 0 -4.454496 3.878956 1.532067 15 1 0 -4.813679 1.966305 2.315876 16 1 0 -3.626026 4.786333 0.200944 17 8 0 -5.335165 2.968819 -0.217274 18 16 0 -5.633288 1.556978 -0.056962 19 8 0 -5.385059 0.454207 -0.926108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457480 1.460577 0.000000 4 C 2.849537 2.498078 1.460306 0.000000 5 C 2.429961 2.823594 2.503936 1.459646 0.000000 6 C 1.448632 2.437530 2.861494 2.457259 1.353585 7 H 4.045049 2.698983 2.146846 3.463840 4.642920 8 H 1.090113 2.136624 3.457638 3.938717 3.392273 9 H 2.134537 1.089601 2.183453 3.472281 3.913094 10 C 3.696426 2.460998 1.374300 2.474547 3.772692 11 C 4.214404 3.761300 2.462808 1.368458 2.455836 12 H 3.433316 3.913800 3.476381 2.182393 1.090372 13 H 2.180868 3.397227 3.948281 3.457228 2.138024 14 H 4.923936 4.218312 2.778786 2.169941 3.457915 15 H 4.604398 3.445846 2.162527 2.791009 4.228951 16 H 4.862368 4.633520 3.452338 2.150907 2.710872 17 O 4.867438 4.196039 3.001830 2.656996 3.703657 18 S 4.666934 3.761213 2.809849 3.168959 4.262183 19 O 4.435375 3.662293 3.251062 3.821577 4.588389 6 7 8 9 10 6 C 0.000000 7 H 4.870218 0.000000 8 H 2.180179 4.762421 0.000000 9 H 3.438155 2.443870 2.491032 0.000000 10 C 4.230027 1.082707 4.593155 2.664233 0.000000 11 C 3.692133 3.966877 5.303125 4.634306 2.885613 12 H 2.134673 5.588946 4.305264 5.003200 4.643397 13 H 1.087817 5.929557 2.463596 4.306869 5.315884 14 H 4.614365 3.713197 6.007187 4.921805 2.681949 15 H 4.932117 1.801026 5.557841 3.705866 1.083723 16 H 4.053693 5.028318 5.925148 5.577682 3.951448 17 O 4.661734 3.704283 5.870829 4.821380 2.869071 18 S 4.886310 2.793919 5.550456 4.090267 2.323856 19 O 4.859835 3.169590 5.115622 3.821598 3.030043 11 12 13 14 15 11 C 0.000000 12 H 2.658947 0.000000 13 H 4.590163 2.495506 0.000000 14 H 1.084543 3.720840 5.570221 0.000000 15 H 2.694650 4.934200 6.013941 2.098000 0.000000 16 H 1.083280 2.462531 4.776285 1.811515 3.719680 17 O 2.102742 4.039759 5.575294 2.159657 2.773775 18 S 3.115564 4.880613 5.858451 3.050597 2.543553 19 O 4.155510 5.303073 5.729855 4.317114 3.622619 16 17 18 19 16 H 0.000000 17 O 2.529708 0.000000 18 S 3.811083 1.451851 0.000000 19 O 4.809549 2.613084 1.425881 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 2.515376 -1.171320 -0.230674 2 6 0 1.427191 -1.402085 0.541336 3 6 0 0.489132 -0.335116 0.880319 4 6 0 0.762827 0.998600 0.352316 5 6 0 1.936322 1.173458 -0.497919 6 6 0 2.778939 0.148649 -0.766164 7 1 0 -0.911618 -1.626777 1.869491 8 1 0 3.219297 -1.966765 -0.475845 9 1 0 1.213766 -2.393995 0.938568 10 6 0 -0.679484 -0.620282 1.544937 11 6 0 -0.129128 2.022087 0.524272 12 1 0 2.110858 2.171627 -0.900543 13 1 0 3.662281 0.278632 -1.387580 14 1 0 -0.886577 2.042437 1.300216 15 1 0 -1.246285 0.129843 2.083922 16 1 0 -0.057539 2.949689 -0.030639 17 8 0 -1.766790 1.132407 -0.449409 18 16 0 -2.065160 -0.279392 -0.289184 19 8 0 -1.816794 -1.382204 -1.158238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580500 0.8109888 0.6889069 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 341.0820483096 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000095 0.000043 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) = -0.540807792981E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 0.000014492 0.000021566 -0.000022037 2 6 -0.000027770 0.000019327 0.000024823 3 6 0.000155961 0.000038645 -0.000070790 4 6 0.000047142 -0.000087542 -0.000005371 5 6 -0.000018698 0.000010084 0.000021408 6 6 0.000006448 -0.000027884 0.000007410 7 1 0.000020159 -0.000017617 0.000032152 8 1 0.000001082 -0.000000485 0.000000875 9 1 0.000000924 -0.000000346 0.000002083 10 6 -0.000138932 -0.000022521 0.000012219 11 6 -0.000103231 0.000012552 -0.000033486 12 1 -0.000001522 -0.000000432 -0.000001880 13 1 -0.000000293 -0.000000127 -0.000001150 14 1 0.000005573 0.000005142 0.000010579 15 1 0.000033051 0.000017121 0.000082532 16 1 0.000003838 0.000003482 -0.000000411 17 8 0.000066212 0.000124586 0.000011664 18 16 -0.000072240 -0.000057799 -0.000025156 19 8 0.000007804 -0.000037752 -0.000045466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155961 RMS 0.000045938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000160874 RMS 0.000050937 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.74D-07 DEPred=-2.48D-08 R=-7.01D+00 Trust test=-7.01D+00 RLast= 1.43D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01157 0.01425 0.01642 0.01739 0.01842 Eigenvalues --- 0.01972 0.02027 0.02087 0.02193 0.02372 Eigenvalues --- 0.02398 0.02675 0.03006 0.04559 0.05536 Eigenvalues --- 0.06112 0.08909 0.12731 0.15887 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.20228 0.21998 0.22412 0.24327 0.24349 Eigenvalues --- 0.24732 0.24966 0.33883 0.34770 0.34797 Eigenvalues --- 0.34842 0.34868 0.35066 0.35300 0.35459 Eigenvalues --- 0.35600 0.35637 0.36838 0.37552 0.41895 Eigenvalues --- 0.50951 0.51751 0.53379 0.71906 1.00266 Eigenvalues --- 1.10749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.72430836D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.11078 0.88922 Iteration 1 RMS(Cart)= 0.00053146 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73752 -0.00003 0.00000 0.00000 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 -0.00002 0.00000 -0.00001 -0.00001 2.76008 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00001 0.00001 -0.00002 -0.00001 2.75957 R7 2.59705 0.00014 0.00001 0.00002 0.00003 2.59708 R8 2.75833 -0.00002 0.00000 -0.00001 -0.00001 2.75833 R9 2.58601 0.00009 0.00001 0.00000 0.00002 2.58603 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00002 0.00001 0.00000 0.00000 2.04602 R14 2.04794 0.00004 0.00000 0.00001 0.00001 2.04795 R15 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97361 -0.00001 0.00015 -0.00028 -0.00013 3.97348 R18 4.08116 0.00003 0.00016 0.00002 0.00018 4.08134 R19 2.74360 0.00010 0.00000 0.00001 0.00001 2.74361 R20 2.69453 0.00006 0.00000 0.00000 0.00001 2.69453 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00001 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05206 -0.00001 0.00000 0.00000 0.00000 2.05206 A8 2.10225 -0.00002 -0.00001 0.00002 0.00001 2.10226 A9 2.12203 0.00003 0.00003 -0.00002 0.00002 2.12205 A10 2.06088 0.00000 -0.00001 0.00001 0.00000 2.06089 A11 2.11237 0.00006 0.00006 -0.00004 0.00002 2.11238 A12 2.10321 -0.00006 -0.00003 0.00002 -0.00001 2.10320 A13 2.12376 0.00001 0.00001 -0.00001 0.00000 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 -0.00001 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 -0.00002 -0.00002 -0.00002 -0.00004 2.11781 A20 2.14317 -0.00002 -0.00002 -0.00003 -0.00004 2.14313 A21 1.96301 0.00001 0.00000 -0.00003 -0.00003 1.96298 A22 2.16416 -0.00003 -0.00001 -0.00003 -0.00004 2.16412 A23 2.13292 0.00000 -0.00001 0.00001 0.00000 2.13292 A24 1.70419 0.00016 0.00011 -0.00006 0.00005 1.70425 A25 1.97859 0.00002 0.00001 0.00001 0.00003 1.97861 A26 1.74830 -0.00015 -0.00010 0.00001 -0.00009 1.74820 A27 2.11810 0.00015 0.00007 -0.00007 0.00000 2.11810 A28 1.98680 0.00011 0.00005 0.00009 0.00014 1.98694 A29 2.27710 -0.00003 0.00000 -0.00001 -0.00001 2.27709 D1 -0.01476 0.00001 0.00004 -0.00001 0.00003 -0.01473 D2 3.12828 0.00003 0.00010 0.00001 0.00011 3.12838 D3 3.13231 0.00000 -0.00003 -0.00001 -0.00004 3.13227 D4 -0.00784 0.00001 0.00003 0.00000 0.00004 -0.00780 D5 0.00158 -0.00001 -0.00008 0.00002 -0.00006 0.00151 D6 -3.13264 -0.00001 -0.00009 0.00005 -0.00005 -3.13269 D7 3.13789 0.00000 -0.00002 0.00002 0.00000 3.13790 D8 0.00368 0.00001 -0.00003 0.00005 0.00002 0.00370 D9 0.00302 0.00001 0.00015 -0.00006 0.00009 0.00312 D10 3.02113 0.00005 0.00037 -0.00007 0.00030 3.02144 D11 -3.13995 0.00000 0.00009 -0.00007 0.00002 -3.13993 D12 -0.12184 0.00004 0.00031 -0.00008 0.00023 -0.12161 D13 0.02053 -0.00003 -0.00028 0.00010 -0.00018 0.02035 D14 3.03837 -0.00001 -0.00012 0.00002 -0.00010 3.03827 D15 -2.99609 -0.00007 -0.00050 0.00011 -0.00039 -2.99648 D16 0.02175 -0.00005 -0.00034 0.00003 -0.00031 0.02144 D17 0.04730 0.00001 -0.00005 0.00003 -0.00002 0.04728 D18 2.79869 -0.00009 -0.00017 -0.00022 -0.00039 2.79831 D19 3.06038 0.00005 0.00018 0.00002 0.00020 3.06057 D20 -0.47142 -0.00005 0.00006 -0.00023 -0.00017 -0.47158 D21 -0.03426 0.00003 0.00025 -0.00010 0.00016 -0.03411 D22 3.11813 0.00002 0.00019 -0.00011 0.00008 3.11821 D23 -3.05278 0.00001 0.00008 -0.00001 0.00008 -3.05271 D24 0.09961 -0.00001 0.00002 -0.00002 0.00000 0.09961 D25 0.37644 -0.00002 -0.00034 0.00017 -0.00017 0.37627 D26 -2.90541 -0.00008 -0.00038 0.00008 -0.00030 -2.90571 D27 -1.03507 -0.00015 -0.00043 0.00005 -0.00038 -1.03545 D28 -2.89189 0.00000 -0.00017 0.00009 -0.00009 -2.89198 D29 0.10944 -0.00006 -0.00021 -0.00001 -0.00022 0.10922 D30 1.97978 -0.00013 -0.00026 -0.00004 -0.00030 1.97948 D31 0.02342 -0.00001 -0.00006 0.00003 -0.00003 0.02338 D32 -3.12585 -0.00001 -0.00006 0.00000 -0.00005 -3.12591 D33 -3.12945 0.00001 0.00000 0.00005 0.00005 -3.12940 D34 0.00447 0.00000 0.00001 0.00002 0.00003 0.00450 D35 0.69751 -0.00004 0.00001 -0.00034 -0.00033 0.69718 D36 2.87533 -0.00003 0.00001 -0.00035 -0.00034 2.87499 D37 -1.78180 0.00001 -0.00005 0.00007 0.00002 -1.78178 D38 -2.34476 -0.00002 -0.00004 0.00001 -0.00003 -2.34479 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002742 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.833169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052748 0.665618 -0.000011 2 6 0 -2.140555 0.434716 0.772492 3 6 0 -3.078604 1.501558 1.111882 4 6 0 -2.805395 2.835277 0.583645 5 6 0 -1.632242 3.010312 -0.267022 6 6 0 -0.789585 1.985622 -0.535604 7 1 0 -4.478417 0.209801 2.102237 8 1 0 -0.348810 -0.129727 -0.245460 9 1 0 -2.353630 -0.557203 1.169890 10 6 0 -4.246730 1.216294 1.777350 11 6 0 -3.697468 3.858626 0.755877 12 1 0 -1.458032 4.008496 -0.669750 13 1 0 0.093482 2.115727 -1.157385 14 1 0 -4.454679 3.878805 1.532058 15 1 0 -4.813109 1.966382 2.316840 16 1 0 -3.626119 4.786293 0.201044 17 8 0 -5.335155 2.968994 -0.217664 18 16 0 -5.633144 1.557050 -0.057956 19 8 0 -5.384748 0.454673 -0.927559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457478 1.460573 0.000000 4 C 2.849534 2.498073 1.460303 0.000000 5 C 2.429958 2.823590 2.503932 1.459643 0.000000 6 C 1.448628 2.437528 2.861492 2.457259 1.353586 7 H 4.045050 2.698964 2.146838 3.463849 4.642947 8 H 1.090113 2.136626 3.457636 3.938714 3.392271 9 H 2.134538 1.089601 2.183449 3.472275 3.913090 10 C 3.696455 2.461011 1.374315 2.474568 3.772732 11 C 4.214405 3.761304 2.462823 1.368467 2.455833 12 H 3.433313 3.913796 3.476378 2.182390 1.090372 13 H 2.180865 3.397226 3.948279 3.457228 2.138025 14 H 4.923916 4.218277 2.778747 2.169926 3.457907 15 H 4.604357 3.445803 2.162520 2.791032 4.228953 16 H 4.862368 4.633538 3.452373 2.150915 2.710856 17 O 4.867435 4.196241 3.002179 2.657002 3.703472 18 S 4.666695 3.761310 2.810209 3.168861 4.261795 19 O 4.435208 3.662698 3.251705 3.821528 4.587908 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180176 4.762416 0.000000 9 H 3.438154 2.443826 2.491034 0.000000 10 C 4.230068 1.082709 4.593181 2.664231 0.000000 11 C 3.692133 3.966925 5.303126 4.634313 2.885657 12 H 2.134674 5.588982 4.305262 5.003196 4.643439 13 H 1.087818 5.929583 2.463594 4.306869 5.315928 14 H 4.614356 3.713120 6.007168 4.921763 2.681861 15 H 4.932094 1.801014 5.557789 3.705809 1.083728 16 H 4.053681 5.028442 5.925147 5.577709 3.951556 17 O 4.661578 3.705278 5.870816 4.821708 2.869966 18 S 4.885886 2.795516 5.550186 4.090585 2.325211 19 O 4.859316 3.171917 5.115413 3.822416 3.031779 11 12 13 14 15 11 C 0.000000 12 H 2.658937 0.000000 13 H 4.590160 2.495507 0.000000 14 H 1.084543 3.720843 5.570217 0.000000 15 H 2.694781 4.934216 6.013915 2.098027 0.000000 16 H 1.083280 2.462489 4.776262 1.811531 3.719870 17 O 2.102675 4.039434 5.575055 2.159750 2.775152 18 S 3.115512 4.880107 5.857910 3.050815 2.545518 19 O 4.155449 5.302378 5.729130 4.317340 3.624660 16 17 18 19 16 H 0.000000 17 O 2.529564 0.000000 18 S 3.810937 1.451857 0.000000 19 O 4.809308 2.613086 1.425884 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 2.515329 -1.171025 -0.231285 2 6 0 1.427526 -1.401948 0.541218 3 6 0 0.489457 -0.335124 0.880609 4 6 0 0.762641 0.998600 0.352371 5 6 0 1.935790 1.173657 -0.498295 6 6 0 2.778467 0.148984 -0.766877 7 1 0 -0.910331 -1.626908 1.870963 8 1 0 3.219282 -1.966357 -0.476733 9 1 0 1.214471 -2.393871 0.938617 10 6 0 -0.678664 -0.620411 1.546077 11 6 0 -0.129452 2.021932 0.524603 12 1 0 2.109981 2.171845 -0.901023 13 1 0 3.661531 0.279106 -1.388658 14 1 0 -0.886664 2.042097 1.300785 15 1 0 -1.245057 0.129667 2.085566 16 1 0 -0.058121 2.949600 -0.030229 17 8 0 -1.767122 1.132269 -0.448937 18 16 0 -2.065084 -0.279681 -0.289229 19 8 0 -1.816667 -1.382053 -1.158832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575704 0.8109434 0.6889937 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 341.0735335935 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000087 -0.000070 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) = -0.540825664052E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.000006098 0.000008312 -0.000006743 2 6 -0.000010510 0.000005903 0.000008377 3 6 0.000055434 0.000014322 -0.000015810 4 6 0.000024349 -0.000034587 -0.000003991 5 6 -0.000009604 0.000003860 0.000007397 6 6 0.000002199 -0.000011345 0.000001395 7 1 0.000001336 -0.000004029 0.000005816 8 1 0.000000143 -0.000000230 0.000000279 9 1 0.000000494 0.000000064 -0.000000090 10 6 -0.000032661 -0.000012495 -0.000006695 11 6 -0.000046994 0.000006215 -0.000013732 12 1 -0.000000115 -0.000000189 -0.000000064 13 1 -0.000000075 0.000000139 0.000000002 14 1 0.000001272 0.000003863 0.000004125 15 1 -0.000001035 0.000002735 0.000006165 16 1 0.000000608 0.000000106 -0.000001340 17 8 0.000036603 0.000047108 0.000008536 18 16 -0.000037953 -0.000020006 0.000011552 19 8 0.000010409 -0.000009747 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055434 RMS 0.000016581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000044596 RMS 0.000011729 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.79D-07 DEPred=-1.83D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.21D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.01175 0.01457 0.01650 0.01758 0.01843 Eigenvalues --- 0.01975 0.02027 0.02087 0.02195 0.02369 Eigenvalues --- 0.02397 0.02679 0.03009 0.04531 0.05459 Eigenvalues --- 0.06384 0.10015 0.13310 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.20116 0.21998 0.22415 0.24309 0.24529 Eigenvalues --- 0.24726 0.24961 0.33946 0.34770 0.34799 Eigenvalues --- 0.34853 0.34928 0.35067 0.35253 0.35458 Eigenvalues --- 0.35600 0.35642 0.36859 0.37744 0.41566 Eigenvalues --- 0.51112 0.51747 0.53376 0.61142 0.96387 Eigenvalues --- 1.08484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.93832185D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.14381 0.07040 0.78579 Iteration 1 RMS(Cart)= 0.00012616 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 0.00000 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76008 -0.00001 0.00001 -0.00001 0.00000 2.76008 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00001 0.00001 -0.00002 0.00000 2.75957 R7 2.59708 0.00003 -0.00002 0.00003 0.00001 2.59709 R8 2.75833 -0.00001 0.00001 -0.00001 0.00000 2.75832 R9 2.58603 0.00004 0.00000 0.00002 0.00001 2.58604 R10 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00001 0.00000 0.00000 0.00000 2.04603 R14 2.04795 0.00001 0.00000 0.00001 0.00000 2.04795 R15 2.04949 0.00001 0.00000 0.00000 0.00000 2.04949 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97348 -0.00001 0.00024 -0.00028 -0.00004 3.97344 R18 4.08134 -0.00002 -0.00001 0.00001 0.00000 4.08134 R19 2.74361 0.00004 -0.00001 0.00002 0.00001 2.74362 R20 2.69453 0.00001 0.00000 0.00000 0.00000 2.69453 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05206 0.00001 0.00000 0.00000 0.00000 2.05206 A8 2.10226 -0.00001 -0.00001 0.00001 -0.00001 2.10225 A9 2.12205 0.00000 0.00002 -0.00001 0.00000 2.12205 A10 2.06089 -0.00001 -0.00001 0.00000 0.00000 2.06088 A11 2.11238 0.00003 0.00004 -0.00001 0.00002 2.11241 A12 2.10320 -0.00002 -0.00002 0.00001 -0.00001 2.10319 A13 2.12376 0.00001 0.00001 0.00000 0.00000 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11781 0.00000 0.00002 -0.00003 -0.00001 2.11780 A20 2.14313 0.00000 0.00002 -0.00003 0.00000 2.14312 A21 1.96298 0.00000 0.00002 -0.00003 -0.00001 1.96297 A22 2.16412 0.00001 0.00003 -0.00001 0.00002 2.16414 A23 2.13292 -0.00002 -0.00001 -0.00001 -0.00002 2.13291 A24 1.70425 0.00004 0.00005 -0.00002 0.00004 1.70428 A25 1.97861 0.00001 -0.00001 0.00000 -0.00001 1.97860 A26 1.74820 -0.00002 -0.00001 0.00000 -0.00001 1.74819 A27 2.11810 0.00002 0.00006 -0.00001 0.00005 2.11815 A28 1.98694 0.00001 -0.00007 0.00002 -0.00005 1.98689 A29 2.27709 0.00000 0.00001 -0.00001 0.00000 2.27709 D1 -0.01473 0.00000 0.00001 0.00000 0.00000 -0.01473 D2 3.12838 0.00000 0.00000 0.00000 0.00000 3.12838 D3 3.13227 0.00000 0.00001 0.00000 0.00000 3.13228 D4 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00151 0.00000 -0.00002 0.00002 0.00000 0.00152 D6 -3.13269 0.00000 -0.00004 0.00004 0.00000 -3.13269 D7 3.13790 0.00000 -0.00002 0.00003 0.00000 3.13790 D8 0.00370 0.00000 -0.00004 0.00004 0.00000 0.00370 D9 0.00312 0.00000 0.00005 -0.00006 -0.00001 0.00311 D10 3.02144 0.00000 0.00007 -0.00008 -0.00002 3.02142 D11 -3.13993 0.00000 0.00006 -0.00006 0.00000 -3.13994 D12 -0.12161 0.00000 0.00008 -0.00009 -0.00001 -0.12162 D13 0.02035 0.00000 -0.00010 0.00011 0.00001 0.02036 D14 3.03827 0.00000 -0.00002 0.00007 0.00005 3.03832 D15 -2.99648 0.00000 -0.00011 0.00013 0.00002 -2.99647 D16 0.02144 0.00001 -0.00003 0.00009 0.00005 0.02149 D17 0.04728 0.00001 -0.00002 0.00005 0.00003 0.04731 D18 2.79831 0.00000 0.00018 -0.00020 -0.00002 2.79829 D19 3.06057 0.00000 -0.00001 0.00003 0.00002 3.06060 D20 -0.47158 0.00000 0.00020 -0.00023 -0.00003 -0.47161 D21 -0.03411 0.00000 0.00009 -0.00009 0.00000 -0.03411 D22 3.11821 0.00000 0.00010 -0.00009 0.00000 3.11821 D23 -3.05271 -0.00001 0.00001 -0.00005 -0.00004 -3.05275 D24 0.09961 -0.00001 0.00002 -0.00005 -0.00004 0.09957 D25 0.37627 0.00001 -0.00016 0.00016 0.00001 0.37628 D26 -2.90571 -0.00001 -0.00008 0.00004 -0.00004 -2.90576 D27 -1.03545 -0.00001 -0.00006 0.00002 -0.00004 -1.03549 D28 -2.89198 0.00002 -0.00008 0.00012 0.00005 -2.89194 D29 0.10922 0.00000 0.00000 0.00000 0.00000 0.10922 D30 1.97948 0.00000 0.00002 -0.00002 0.00000 1.97948 D31 0.02338 0.00000 -0.00003 0.00002 -0.00001 0.02338 D32 -3.12591 0.00000 -0.00001 0.00001 0.00000 -3.12590 D33 -3.12940 0.00000 -0.00004 0.00003 -0.00001 -3.12941 D34 0.00450 0.00000 -0.00002 0.00001 0.00000 0.00449 D35 0.69718 0.00002 0.00030 -0.00009 0.00021 0.69739 D36 2.87499 0.00001 0.00030 -0.00010 0.00020 2.87519 D37 -1.78178 0.00001 -0.00006 0.00008 0.00001 -1.78176 D38 -2.34479 0.00001 -0.00001 0.00005 0.00004 -2.34475 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.597203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5218 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5998 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5844 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0801 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0307 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5045 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6823 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3416 -DE/DX = 0.0 ! ! A20 A(3,10,15) 122.7922 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.4703 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9949 -DE/DX = 0.0 ! ! A23 A(4,11,16) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6462 -DE/DX = 0.0 ! ! A25 A(14,11,16) 113.3661 -DE/DX = 0.0 ! ! A26 A(16,11,17) 100.1646 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3585 -DE/DX = 0.0 ! ! A28 A(14,17,18) 113.843 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4679 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2431 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4469 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0867 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4897 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7883 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.212 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1785 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1156 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9049 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9679 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1662 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0802 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6859 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7089 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 160.3312 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.358 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -27.0197 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9543 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.66 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9072 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7071 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 21.5587 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -166.4851 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) -59.3271 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -165.6984 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 6.2578 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) 113.4158 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3398 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1012 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) 39.9454 -DE/DX = 0.0 ! ! D36 D(16,11,17,18) 164.7245 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) -102.0882 -DE/DX = 0.0 ! ! D38 D(14,17,18,19) -134.3467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052748 0.665618 -0.000011 2 6 0 -2.140555 0.434716 0.772492 3 6 0 -3.078604 1.501558 1.111882 4 6 0 -2.805395 2.835277 0.583645 5 6 0 -1.632242 3.010312 -0.267022 6 6 0 -0.789585 1.985622 -0.535604 7 1 0 -4.478417 0.209801 2.102237 8 1 0 -0.348810 -0.129727 -0.245460 9 1 0 -2.353630 -0.557203 1.169890 10 6 0 -4.246730 1.216294 1.777350 11 6 0 -3.697468 3.858626 0.755877 12 1 0 -1.458032 4.008496 -0.669750 13 1 0 0.093482 2.115727 -1.157385 14 1 0 -4.454679 3.878805 1.532058 15 1 0 -4.813109 1.966382 2.316840 16 1 0 -3.626119 4.786293 0.201044 17 8 0 -5.335155 2.968994 -0.217664 18 16 0 -5.633144 1.557050 -0.057956 19 8 0 -5.384748 0.454673 -0.927559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457478 1.460573 0.000000 4 C 2.849534 2.498073 1.460303 0.000000 5 C 2.429958 2.823590 2.503932 1.459643 0.000000 6 C 1.448628 2.437528 2.861492 2.457259 1.353586 7 H 4.045050 2.698964 2.146838 3.463849 4.642947 8 H 1.090113 2.136626 3.457636 3.938714 3.392271 9 H 2.134538 1.089601 2.183449 3.472275 3.913090 10 C 3.696455 2.461011 1.374315 2.474568 3.772732 11 C 4.214405 3.761304 2.462823 1.368467 2.455833 12 H 3.433313 3.913796 3.476378 2.182390 1.090372 13 H 2.180865 3.397226 3.948279 3.457228 2.138025 14 H 4.923916 4.218277 2.778747 2.169926 3.457907 15 H 4.604357 3.445803 2.162520 2.791032 4.228953 16 H 4.862368 4.633538 3.452373 2.150915 2.710856 17 O 4.867435 4.196241 3.002179 2.657002 3.703472 18 S 4.666695 3.761310 2.810209 3.168861 4.261795 19 O 4.435208 3.662698 3.251705 3.821528 4.587908 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180176 4.762416 0.000000 9 H 3.438154 2.443826 2.491034 0.000000 10 C 4.230068 1.082709 4.593181 2.664231 0.000000 11 C 3.692133 3.966925 5.303126 4.634313 2.885657 12 H 2.134674 5.588982 4.305262 5.003196 4.643439 13 H 1.087818 5.929583 2.463594 4.306869 5.315928 14 H 4.614356 3.713120 6.007168 4.921763 2.681861 15 H 4.932094 1.801014 5.557789 3.705809 1.083728 16 H 4.053681 5.028442 5.925147 5.577709 3.951556 17 O 4.661578 3.705278 5.870816 4.821708 2.869966 18 S 4.885886 2.795516 5.550186 4.090585 2.325211 19 O 4.859316 3.171917 5.115413 3.822416 3.031779 11 12 13 14 15 11 C 0.000000 12 H 2.658937 0.000000 13 H 4.590160 2.495507 0.000000 14 H 1.084543 3.720843 5.570217 0.000000 15 H 2.694781 4.934216 6.013915 2.098027 0.000000 16 H 1.083280 2.462489 4.776262 1.811531 3.719870 17 O 2.102675 4.039434 5.575055 2.159750 2.775152 18 S 3.115512 4.880107 5.857910 3.050815 2.545518 19 O 4.155449 5.302378 5.729130 4.317340 3.624660 16 17 18 19 16 H 0.000000 17 O 2.529564 0.000000 18 S 3.810937 1.451857 0.000000 19 O 4.809308 2.613086 1.425884 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 2.515329 -1.171025 -0.231285 2 6 0 1.427526 -1.401948 0.541218 3 6 0 0.489457 -0.335124 0.880609 4 6 0 0.762641 0.998600 0.352371 5 6 0 1.935790 1.173657 -0.498295 6 6 0 2.778467 0.148984 -0.766877 7 1 0 -0.910331 -1.626908 1.870963 8 1 0 3.219282 -1.966357 -0.476733 9 1 0 1.214471 -2.393871 0.938617 10 6 0 -0.678664 -0.620411 1.546077 11 6 0 -0.129452 2.021932 0.524603 12 1 0 2.109981 2.171845 -0.901023 13 1 0 3.661531 0.279106 -1.388658 14 1 0 -0.886664 2.042097 1.300785 15 1 0 -1.245057 0.129667 2.085566 16 1 0 -0.058121 2.949600 -0.030229 17 8 0 -1.767122 1.132269 -0.448937 18 16 0 -2.065084 -0.279681 -0.289229 19 8 0 -1.816667 -1.382053 -1.158832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575704 0.8109434 0.6889937 ********************************************************************** 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 -- -1.16686 -1.09744 -1.08151 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90295 -0.84634 -0.77305 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43961 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37826 -0.34186 -0.31060 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02267 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14310 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18167 0.18729 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20815 0.21281 0.21434 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23311 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08151 -1.01591 -0.98977 1 1 C 1S 0.01749 0.28023 -0.16926 0.37490 -0.15801 2 1PX -0.00950 -0.07615 0.03868 -0.01535 0.08770 3 1PY 0.00543 0.07249 -0.03898 0.06650 0.07887 4 1PZ 0.00376 0.03009 -0.01484 -0.00704 -0.07867 5 2 C 1S 0.03687 0.30304 -0.16218 0.14999 -0.36707 6 1PX -0.01456 0.00725 -0.01906 0.15422 0.04000 7 1PY 0.01574 0.10462 -0.04550 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01960 9 3 C 1S 0.09742 0.38054 -0.12650 -0.27196 -0.30991 10 1PX -0.03430 0.03687 -0.04716 0.15042 0.04024 11 1PY 0.00678 0.03572 0.01157 -0.08260 0.18565 12 1PZ -0.00919 -0.04393 0.02568 -0.06013 -0.06056 13 4 C 1S 0.06830 0.38390 -0.10940 -0.27881 0.29213 14 1PX -0.02356 0.01062 -0.04875 0.16612 0.03748 15 1PY -0.01774 -0.05942 0.03621 -0.04584 0.19156 16 1PZ 0.00483 -0.00586 0.01389 -0.08309 -0.08853 17 5 C 1S 0.02359 0.30730 -0.15131 0.14494 0.38237 18 1PX -0.01038 -0.03230 -0.00482 0.13178 -0.03108 19 1PY -0.00768 -0.09035 0.05325 -0.10975 0.01350 20 1PZ 0.00675 0.04647 -0.01380 -0.05437 0.01747 21 6 C 1S 0.01508 0.27698 -0.16392 0.36626 0.17668 22 1PX -0.00853 -0.09262 0.04625 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0.07431 0.01831 43 1PY 0.03718 0.03398 -0.03244 0.25304 0.15729 44 1PZ 0.00895 0.05787 -0.01114 -0.02185 -0.04157 45 18 S 1S -0.04028 0.03302 -0.00701 -0.41621 -0.31027 46 1PX -0.01676 0.03054 0.00521 0.01559 0.02088 47 1PY 0.00276 -0.03436 0.01494 -0.00277 -0.00062 48 1PZ -0.05388 0.07904 -0.02601 -0.08782 -0.00343 49 1D 0 -0.00180 0.00711 -0.00204 -0.00191 0.00134 50 1D+1 -0.00520 0.00551 -0.00104 -0.00489 0.00107 51 1D-1 0.00822 0.00405 0.00035 0.01274 -0.00115 52 1D+2 -0.00410 0.01052 0.00029 -0.00766 -0.00643 53 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 54 19 O 1S 0.06576 -0.01849 -0.00123 0.40017 0.31380 55 1PX -0.00670 0.00848 0.00030 0.03157 0.03583 56 1PY 0.00566 -0.00715 0.00759 -0.14179 -0.15216 57 1PZ -0.01141 0.02219 -0.01050 -0.13645 -0.11195 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56412 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18476 -0.01432 -0.02109 2 1PX 0.25912 -0.12195 0.10272 -0.04055 0.13847 3 1PY -0.22782 -0.24826 -0.12712 0.01219 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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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621989 Mulliken charges: 1 1 C -0.058256 2 C -0.243041 3 C 0.191563 4 C -0.142031 5 C -0.079230 6 C -0.209086 7 H 0.173606 8 H 0.142547 9 H 0.161790 10 C -0.529663 11 C -0.101317 12 H 0.143513 13 H 0.153608 14 H 0.151130 15 H 0.173344 16 H 0.147415 17 O -0.645506 18 S 1.191604 19 O -0.621989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081251 3 C 0.191563 4 C -0.142031 5 C 0.064284 6 C -0.055478 10 C -0.182713 11 C 0.197227 17 O -0.645506 18 S 1.191604 19 O -0.621989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4349 Y= 1.3985 Z= 2.4973 Tot= 2.8951 N-N= 3.410735335935D+02 E-N=-6.107267824626D+02 KE=-3.438876110021D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166855 -0.910294 2 O -1.097443 -1.073420 3 O -1.081513 -0.901386 4 O -1.015911 -1.014785 5 O -0.989774 -1.004417 6 O -0.902947 -0.910541 7 O -0.846345 -0.860958 8 O -0.773046 -0.778211 9 O -0.746406 -0.663313 10 O -0.713350 -0.678472 11 O -0.633013 -0.623534 12 O -0.610616 -0.581185 13 O -0.591278 -0.608792 14 O -0.564122 -0.457134 15 O -0.542227 -0.411971 16 O -0.534578 -0.438522 17 O -0.527150 -0.524040 18 O -0.517153 -0.439519 19 O -0.510298 -0.510723 20 O -0.496232 -0.483927 21 O -0.478655 -0.444122 22 O -0.454135 -0.442673 23 O -0.439606 -0.332789 24 O -0.433498 -0.429711 25 O -0.424417 -0.287613 26 O -0.399873 -0.381464 27 O -0.378262 -0.372086 28 O -0.341864 -0.293226 29 O -0.310605 -0.335551 30 V -0.035480 -0.293151 31 V -0.008115 -0.172547 32 V 0.022670 -0.138890 33 V 0.031826 -0.272268 34 V 0.045140 -0.197160 35 V 0.093206 -0.224291 36 V 0.104200 -0.046664 37 V 0.140917 -0.216696 38 V 0.143103 -0.210917 39 V 0.158656 -0.229724 40 V 0.169278 -0.198197 41 V 0.181667 -0.213871 42 V 0.187292 -0.207666 43 V 0.193693 -0.211943 44 V 0.206803 -0.223428 45 V 0.208150 -0.236801 46 V 0.212811 -0.253385 47 V 0.214338 -0.248379 48 V 0.214687 -0.242174 49 V 0.223184 -0.221062 50 V 0.224969 -0.220890 51 V 0.226753 -0.233537 52 V 0.233115 -0.242199 53 V 0.284574 -0.064599 54 V 0.294006 -0.120923 55 V 0.300050 -0.096033 56 V 0.305199 -0.103165 57 V 0.335975 -0.038833 Total kinetic energy from orbitals=-3.438876110021D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.0527477645,0.66561783 22,-0.0000114945|C,-2.1405553611,0.4347159487,0.7724915665|C,-3.078604 4488,1.5015581484,1.1118817792|C,-2.8053947796,2.8352768296,0.58364472 77|C,-1.6322419463,3.0103115008,-0.2670218061|C,-0.7895851493,1.985621 7182,-0.5356037729|H,-4.478416978,0.2098006757,2.1022366748|H,-0.34881 00761,-0.1297271285,-0.2454595899|H,-2.353629656,-0.5572032074,1.16988 98222|C,-4.2467301575,1.2162938694,1.7773501572|C,-3.6974681066,3.8586 256172,0.7558765621|H,-1.458031953,4.0084955532,-0.6697496668|H,0.0934 821299,2.1157271349,-1.1573848449|H,-4.4546793002,3.8788054958,1.53205 79414|H,-4.8131092094,1.9663824728,2.3168396666|H,-3.6261190603,4.7862 928543,0.2010440368|O,-5.335154689,2.9689939604,-0.2176640911|S,-5.633 1443262,1.5570501139,-0.0579557274|O,-5.384747998,0.4546733403,-0.9275 589408||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8.621e-0 09|RMSF=1.658e-005|Dipole=0.1711309,0.5502238,0.9825213|PG=C01 [X(C8H8 O2S1)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:12:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0527477645,0.6656178322,-0.0000114945 C,0,-2.1405553611,0.4347159487,0.7724915665 C,0,-3.0786044488,1.5015581484,1.1118817792 C,0,-2.8053947796,2.8352768296,0.5836447277 C,0,-1.6322419463,3.0103115008,-0.2670218061 C,0,-0.7895851493,1.9856217182,-0.5356037729 H,0,-4.478416978,0.2098006757,2.1022366748 H,0,-0.3488100761,-0.1297271285,-0.2454595899 H,0,-2.353629656,-0.5572032074,1.1698898222 C,0,-4.2467301575,1.2162938694,1.7773501572 C,0,-3.6974681066,3.8586256172,0.7558765621 H,0,-1.458031953,4.0084955532,-0.6697496668 H,0,0.0934821299,2.1157271349,-1.1573848449 H,0,-4.4546793002,3.8788054958,1.5320579414 H,0,-4.8131092094,1.9663824728,2.3168396666 H,0,-3.6261190603,4.7862928543,0.2010440368 O,0,-5.335154689,2.9689939604,-0.2176640911 S,0,-5.6331443262,1.5570501139,-0.0579557274 O,0,-5.384747998,0.4546733403,-0.9275589408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.1027 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5218 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5998 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0394 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5743 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4505 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5844 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0801 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0307 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5045 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6823 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8904 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3416 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 122.7922 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.4703 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9949 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 122.2075 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 97.6462 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 113.3661 calculate D2E/DX2 analytically ! ! A26 A(16,11,17) 100.1646 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.3585 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 113.843 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4679 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2431 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.466 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4469 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0867 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4897 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7883 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.212 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1785 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1156 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9049 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9679 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1662 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0802 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6859 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 2.7089 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 160.3312 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 175.358 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) -27.0197 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9543 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.66 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9072 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7071 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 21.5587 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -166.4851 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) -59.3271 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -165.6984 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 6.2578 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) 113.4158 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3398 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1012 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3014 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2577 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) 39.9454 calculate D2E/DX2 analytically ! ! D36 D(16,11,17,18) 164.7245 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) -102.0882 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) -134.3467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052748 0.665618 -0.000011 2 6 0 -2.140555 0.434716 0.772492 3 6 0 -3.078604 1.501558 1.111882 4 6 0 -2.805395 2.835277 0.583645 5 6 0 -1.632242 3.010312 -0.267022 6 6 0 -0.789585 1.985622 -0.535604 7 1 0 -4.478417 0.209801 2.102237 8 1 0 -0.348810 -0.129727 -0.245460 9 1 0 -2.353630 -0.557203 1.169890 10 6 0 -4.246730 1.216294 1.777350 11 6 0 -3.697468 3.858626 0.755877 12 1 0 -1.458032 4.008496 -0.669750 13 1 0 0.093482 2.115727 -1.157385 14 1 0 -4.454679 3.878805 1.532058 15 1 0 -4.813109 1.966382 2.316840 16 1 0 -3.626119 4.786293 0.201044 17 8 0 -5.335155 2.968994 -0.217664 18 16 0 -5.633144 1.557050 -0.057956 19 8 0 -5.384748 0.454673 -0.927559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457478 1.460573 0.000000 4 C 2.849534 2.498073 1.460303 0.000000 5 C 2.429958 2.823590 2.503932 1.459643 0.000000 6 C 1.448628 2.437528 2.861492 2.457259 1.353586 7 H 4.045050 2.698964 2.146838 3.463849 4.642947 8 H 1.090113 2.136626 3.457636 3.938714 3.392271 9 H 2.134538 1.089601 2.183449 3.472275 3.913090 10 C 3.696455 2.461011 1.374315 2.474568 3.772732 11 C 4.214405 3.761304 2.462823 1.368467 2.455833 12 H 3.433313 3.913796 3.476378 2.182390 1.090372 13 H 2.180865 3.397226 3.948279 3.457228 2.138025 14 H 4.923916 4.218277 2.778747 2.169926 3.457907 15 H 4.604357 3.445803 2.162520 2.791032 4.228953 16 H 4.862368 4.633538 3.452373 2.150915 2.710856 17 O 4.867435 4.196241 3.002179 2.657002 3.703472 18 S 4.666695 3.761310 2.810209 3.168861 4.261795 19 O 4.435208 3.662698 3.251705 3.821528 4.587908 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180176 4.762416 0.000000 9 H 3.438154 2.443826 2.491034 0.000000 10 C 4.230068 1.082709 4.593181 2.664231 0.000000 11 C 3.692133 3.966925 5.303126 4.634313 2.885657 12 H 2.134674 5.588982 4.305262 5.003196 4.643439 13 H 1.087818 5.929583 2.463594 4.306869 5.315928 14 H 4.614356 3.713120 6.007168 4.921763 2.681861 15 H 4.932094 1.801014 5.557789 3.705809 1.083728 16 H 4.053681 5.028442 5.925147 5.577709 3.951556 17 O 4.661578 3.705278 5.870816 4.821708 2.869966 18 S 4.885886 2.795516 5.550186 4.090585 2.325211 19 O 4.859316 3.171917 5.115413 3.822416 3.031779 11 12 13 14 15 11 C 0.000000 12 H 2.658937 0.000000 13 H 4.590160 2.495507 0.000000 14 H 1.084543 3.720843 5.570217 0.000000 15 H 2.694781 4.934216 6.013915 2.098027 0.000000 16 H 1.083280 2.462489 4.776262 1.811531 3.719870 17 O 2.102675 4.039434 5.575055 2.159750 2.775152 18 S 3.115512 4.880107 5.857910 3.050815 2.545518 19 O 4.155449 5.302378 5.729130 4.317340 3.624660 16 17 18 19 16 H 0.000000 17 O 2.529564 0.000000 18 S 3.810937 1.451857 0.000000 19 O 4.809308 2.613086 1.425884 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 2.515329 -1.171025 -0.231285 2 6 0 1.427526 -1.401948 0.541218 3 6 0 0.489457 -0.335124 0.880609 4 6 0 0.762641 0.998600 0.352371 5 6 0 1.935790 1.173657 -0.498295 6 6 0 2.778467 0.148984 -0.766877 7 1 0 -0.910331 -1.626908 1.870963 8 1 0 3.219282 -1.966357 -0.476733 9 1 0 1.214471 -2.393871 0.938617 10 6 0 -0.678664 -0.620411 1.546077 11 6 0 -0.129452 2.021932 0.524603 12 1 0 2.109981 2.171845 -0.901023 13 1 0 3.661531 0.279106 -1.388658 14 1 0 -0.886664 2.042097 1.300785 15 1 0 -1.245057 0.129667 2.085566 16 1 0 -0.058121 2.949600 -0.030229 17 8 0 -1.767122 1.132269 -0.448937 18 16 0 -2.065084 -0.279681 -0.289229 19 8 0 -1.816667 -1.382053 -1.158832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575704 0.8109434 0.6889937 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753283807364 -2.212916788507 -0.437064792832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.697633767208 -2.649297695480 1.022754429259 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 0.924939071717 -0.633292245828 1.664108983560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441181990888 1.887080741239 0.665885622904 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 3.658113188183 2.217891022967 -0.941641156299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250541045401 0.281538626206 -1.449187517912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.720276240140 -3.074411036140 3.535608510615 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 6.083562194467 -3.715875329703 -0.900894472884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295017798461 -4.523760999608 1.773728298278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282488225731 -1.172406114969 2.921661967972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244629525474 3.820897226423 0.991356621344 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 3.987286042474 4.104191851099 -1.702686519061 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 6.919291625202 0.527434365654 -2.624183458489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.675552040225 3.859004116526 2.458126857665 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 H15 Shell 15 S 6 bf 39 - 39 -2.352816815766 0.245035310722 3.941149392322 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 H16 Shell 16 S 6 bf 40 - 40 -0.109833124695 5.573936843013 -0.057124901149 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 O17 Shell 17 SP 6 bf 41 - 44 -3.339376284583 2.139677443117 -0.848368592472 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.902443710599 -0.528520584722 -0.546563523987 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 O19 Shell 19 SP 6 bf 54 - 57 -3.433002563858 -2.611701742907 -2.189875441462 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 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 341.0735335935 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCTSE_vhp115.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) = -0.540825663785E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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 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=6.76D-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=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-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=6.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.32D-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 106.49 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 -- -1.16686 -1.09744 -1.08151 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90295 -0.84634 -0.77305 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43961 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37826 -0.34186 -0.31060 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02267 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14310 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18167 0.18729 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20815 0.21281 0.21434 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23311 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08151 -1.01591 -0.98977 1 1 C 1S 0.01749 0.28023 -0.16926 0.37490 -0.15801 2 1PX -0.00950 -0.07615 0.03868 -0.01535 0.08770 3 1PY 0.00543 0.07249 -0.03898 0.06650 0.07887 4 1PZ 0.00376 0.03009 -0.01484 -0.00704 -0.07867 5 2 C 1S 0.03687 0.30304 -0.16218 0.14999 -0.36707 6 1PX -0.01456 0.00725 -0.01906 0.15422 0.04000 7 1PY 0.01574 0.10462 -0.04550 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02462 -0.09603 -0.01960 9 3 C 1S 0.09742 0.38054 -0.12650 -0.27196 -0.30991 10 1PX -0.03430 0.03687 -0.04716 0.15042 0.04024 11 1PY 0.00678 0.03572 0.01157 -0.08260 0.18565 12 1PZ -0.00919 -0.04393 0.02568 -0.06013 -0.06056 13 4 C 1S 0.06830 0.38390 -0.10940 -0.27881 0.29213 14 1PX -0.02356 0.01062 -0.04875 0.16612 0.03748 15 1PY -0.01774 -0.05942 0.03621 -0.04584 0.19156 16 1PZ 0.00483 -0.00586 0.01389 -0.08309 -0.08853 17 5 C 1S 0.02359 0.30730 -0.15131 0.14494 0.38237 18 1PX -0.01038 -0.03230 -0.00482 0.13178 -0.03108 19 1PY -0.00768 -0.09035 0.05325 -0.10975 0.01350 20 1PZ 0.00675 0.04647 -0.01380 -0.05437 0.01747 21 6 C 1S 0.01508 0.27698 -0.16392 0.36626 0.17668 22 1PX -0.00853 -0.09262 0.04625 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0.07431 0.01831 43 1PY 0.03718 0.03398 -0.03244 0.25304 0.15729 44 1PZ 0.00895 0.05787 -0.01114 -0.02185 -0.04157 45 18 S 1S -0.04028 0.03302 -0.00701 -0.41621 -0.31027 46 1PX -0.01676 0.03054 0.00521 0.01559 0.02088 47 1PY 0.00276 -0.03436 0.01494 -0.00277 -0.00062 48 1PZ -0.05388 0.07904 -0.02601 -0.08782 -0.00343 49 1D 0 -0.00180 0.00711 -0.00204 -0.00191 0.00134 50 1D+1 -0.00520 0.00551 -0.00104 -0.00489 0.00107 51 1D-1 0.00822 0.00405 0.00035 0.01274 -0.00115 52 1D+2 -0.00410 0.01052 0.00029 -0.00766 -0.00643 53 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 54 19 O 1S 0.06576 -0.01849 -0.00123 0.40017 0.31380 55 1PX -0.00670 0.00848 0.00030 0.03157 0.03583 56 1PY 0.00566 -0.00715 0.00759 -0.14179 -0.15216 57 1PZ -0.01141 0.02219 -0.01050 -0.13645 -0.11195 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56412 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18476 -0.01432 -0.02109 2 1PX 0.25912 -0.12195 0.10272 -0.04055 0.13847 3 1PY -0.22782 -0.24826 -0.12712 0.01219 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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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621989 Mulliken charges: 1 1 C -0.058256 2 C -0.243041 3 C 0.191563 4 C -0.142031 5 C -0.079230 6 C -0.209086 7 H 0.173606 8 H 0.142547 9 H 0.161790 10 C -0.529663 11 C -0.101317 12 H 0.143513 13 H 0.153608 14 H 0.151130 15 H 0.173344 16 H 0.147415 17 O -0.645506 18 S 1.191604 19 O -0.621989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081251 3 C 0.191563 4 C -0.142031 5 C 0.064284 6 C -0.055478 10 C -0.182713 11 C 0.197227 17 O -0.645506 18 S 1.191604 19 O -0.621989 APT charges: 1 1 C 0.092310 2 C -0.377371 3 C 0.421824 4 C -0.389476 5 C 0.002357 6 C -0.388947 7 H 0.226154 8 H 0.172867 9 H 0.181018 10 C -0.820221 11 C 0.035771 12 H 0.161264 13 H 0.194639 14 H 0.133609 15 H 0.186404 16 H 0.187631 17 O -0.518822 18 S 1.083871 19 O -0.584891 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265177 2 C -0.196353 3 C 0.421824 4 C -0.389476 5 C 0.163621 6 C -0.194307 10 C -0.407663 11 C 0.357011 17 O -0.518822 18 S 1.083871 19 O -0.584891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4349 Y= 1.3985 Z= 2.4973 Tot= 2.8951 N-N= 3.410735335935D+02 E-N=-6.107267824536D+02 KE=-3.438876110117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166855 -0.910294 2 O -1.097443 -1.073420 3 O -1.081513 -0.901386 4 O -1.015911 -1.014785 5 O -0.989774 -1.004417 6 O -0.902947 -0.910541 7 O -0.846345 -0.860958 8 O -0.773046 -0.778211 9 O -0.746406 -0.663313 10 O -0.713350 -0.678472 11 O -0.633013 -0.623534 12 O -0.610616 -0.581185 13 O -0.591278 -0.608792 14 O -0.564122 -0.457134 15 O -0.542227 -0.411971 16 O -0.534578 -0.438522 17 O -0.527150 -0.524040 18 O -0.517153 -0.439519 19 O -0.510298 -0.510723 20 O -0.496232 -0.483927 21 O -0.478655 -0.444122 22 O -0.454135 -0.442673 23 O -0.439606 -0.332789 24 O -0.433498 -0.429711 25 O -0.424417 -0.287613 26 O -0.399873 -0.381464 27 O -0.378262 -0.372086 28 O -0.341864 -0.293226 29 O -0.310605 -0.335551 30 V -0.035480 -0.293151 31 V -0.008115 -0.172547 32 V 0.022670 -0.138890 33 V 0.031826 -0.272268 34 V 0.045140 -0.197160 35 V 0.093206 -0.224291 36 V 0.104200 -0.046664 37 V 0.140917 -0.216696 38 V 0.143103 -0.210917 39 V 0.158656 -0.229724 40 V 0.169278 -0.198197 41 V 0.181667 -0.213871 42 V 0.187292 -0.207666 43 V 0.193693 -0.211943 44 V 0.206803 -0.223428 45 V 0.208150 -0.236801 46 V 0.212811 -0.253385 47 V 0.214338 -0.248379 48 V 0.214687 -0.242174 49 V 0.223184 -0.221062 50 V 0.224969 -0.220890 51 V 0.226753 -0.233537 52 V 0.233115 -0.242199 53 V 0.284574 -0.064599 54 V 0.294006 -0.120923 55 V 0.300050 -0.096033 56 V 0.305199 -0.103165 57 V 0.335975 -0.038833 Total kinetic energy from orbitals=-3.438876110117D+01 Exact polarizability: 132.302 -0.497 127.158 -18.882 -2.736 60.001 Approx polarizability: 99.508 -5.263 124.275 -19.007 1.586 50.922 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 --- -334.3371 -1.7526 -1.1096 -0.7261 0.0076 0.6141 Low frequencies --- 1.1485 63.4722 84.1996 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2079340 16.0653890 44.7135842 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 -- -334.3371 63.4721 84.1996 Red. masses -- 7.0666 7.4437 5.2923 Frc consts -- 0.4654 0.0177 0.0221 IR Inten -- 32.7458 1.6143 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 15 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 16 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.17 4 5 6 A A A Frequencies -- 115.2116 176.8960 224.1389 Red. masses -- 6.5518 8.9149 4.8730 Frc consts -- 0.0512 0.1644 0.1442 IR Inten -- 2.6487 1.3464 19.2578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 15 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 16 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 19 8 -0.21 -0.10 0.04 -0.30 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7510 295.1822 304.8897 Red. masses -- 3.9097 14.1763 9.0756 Frc consts -- 0.1357 0.7278 0.4971 IR Inten -- 0.1919 60.2637 70.9631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 15 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 16 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8143 420.3133 434.7637 Red. masses -- 2.7535 2.6375 2.5780 Frc consts -- 0.1974 0.2745 0.2871 IR Inten -- 15.3904 2.7119 9.3310 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 15 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 16 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 19 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.1057 490.1377 558.0366 Red. masses -- 2.8217 4.8944 6.7867 Frc consts -- 0.3338 0.6928 1.2452 IR Inten -- 6.1164 0.6724 1.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 15 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 703.0090 711.1326 747.9833 Red. masses -- 1.1944 2.2569 1.1281 Frc consts -- 0.3478 0.6725 0.3719 IR Inten -- 23.6532 0.2120 5.8877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 8 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 13 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 15 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 16 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 17 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6101 821.9329 853.9672 Red. masses -- 1.2638 5.8133 2.9223 Frc consts -- 0.4917 2.3139 1.2556 IR Inten -- 41.4328 3.1849 32.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 15 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 16 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0211 898.2303 948.7306 Red. masses -- 2.9120 1.9584 1.5131 Frc consts -- 1.3713 0.9309 0.8024 IR Inten -- 60.3650 42.9190 4.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 15 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.35 -0.27 0.13 16 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 17 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9951 962.0494 985.2750 Red. masses -- 1.5529 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9148 2.9359 2.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 8 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 -0.03 0.12 0.02 0.00 0.03 0.01 -0.01 0.01 0.00 11 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 15 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 16 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4856 1054.7938 1106.1965 Red. masses -- 1.3556 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.0916 6.1857 5.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 14 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 15 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 16 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 17 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2148 1185.6905 1194.5054 Red. masses -- 1.3589 13.4853 1.0618 Frc consts -- 1.0908 11.1700 0.8926 IR Inten -- 6.2744 185.4256 2.8536 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 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 8 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 15 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 16 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -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 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7810 1307.3174 1322.7483 Red. masses -- 1.3230 1.1620 1.1884 Frc consts -- 1.2627 1.1701 1.2251 IR Inten -- 1.4709 20.4247 25.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 15 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 16 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2658 1382.5699 1446.7237 Red. masses -- 1.8929 1.9373 6.5327 Frc consts -- 2.0605 2.1818 8.0558 IR Inten -- 5.7157 11.0056 22.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.00 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 15 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 16 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.0658 1650.0387 1661.7480 Red. masses -- 8.4098 9.6651 9.8384 Frc consts -- 12.2924 15.5040 16.0068 IR Inten -- 116.2165 76.2053 9.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 8 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 15 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5222 2708.0531 2717.1042 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0517 4.7360 4.7625 IR Inten -- 37.2014 39.7857 50.8053 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 15 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2742 2747.3617 2756.1453 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8258 53.2110 80.6165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 15 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7663 2765.5185 2775.9081 Red. masses -- 1.0581 1.0734 1.0533 Frc consts -- 4.7548 4.8367 4.7822 IR Inten -- 212.1716 203.1217 125.5226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 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 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 -0.38 0.01 0.40 -0.14 0.00 0.15 0.09 0.00 -0.09 15 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.28 16 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.787092225.483612619.38701 X 0.99948 -0.01444 -0.02889 Y 0.01347 0.99935 -0.03340 Z 0.02936 0.03299 0.99902 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 0.03892 0.03307 Rotational constants (GHZ): 1.65757 0.81094 0.68899 1 imaginary frequencies ignored. Zero-point vibrational energy 346562.0 (Joules/Mol) 82.83031 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.14 165.76 254.51 322.49 (Kelvin) 349.26 424.70 438.67 501.87 604.74 625.53 644.72 705.20 802.89 1011.47 1023.16 1076.18 1169.16 1182.58 1228.67 1286.30 1292.35 1365.01 1379.78 1384.17 1417.59 1492.71 1517.61 1591.57 1679.36 1705.94 1718.62 1831.25 1880.94 1903.14 1955.68 1989.21 2081.51 2266.17 2374.03 2390.88 2497.03 3896.28 3909.30 3948.39 3952.84 3965.47 3973.56 3978.96 3993.91 Zero-point correction= 0.131999 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.224 27.771 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.925 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 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 0.718495D-44 -44.143576 -101.644341 Total V=0 0.372729D+17 16.571393 38.157042 Vib (Bot) 0.930635D-58 -58.031220 -133.621823 Vib (Bot) 1 0.325209D+01 0.512162 1.179298 Vib (Bot) 2 0.244427D+01 0.388149 0.893745 Vib (Bot) 3 0.177569D+01 0.249367 0.574188 Vib (Bot) 4 0.113662D+01 0.055617 0.128062 Vib (Bot) 5 0.880962D+00 -0.055043 -0.126741 Vib (Bot) 6 0.806727D+00 -0.093273 -0.214770 Vib (Bot) 7 0.646005D+00 -0.189764 -0.436948 Vib (Bot) 8 0.622029D+00 -0.206189 -0.474769 Vib (Bot) 9 0.529340D+00 -0.276265 -0.636124 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873091 Vib (Bot) 11 0.399273D+00 -0.398730 -0.918110 Vib (Bot) 12 0.383282D+00 -0.416482 -0.958985 Vib (Bot) 13 0.338244D+00 -0.470770 -1.083988 Vib (Bot) 14 0.279049D+00 -0.554320 -1.276368 Vib (V=0) 0.482779D+03 2.683749 6.179560 Vib (V=0) 1 0.379030D+01 0.578674 1.332446 Vib (V=0) 2 0.299488D+01 0.476380 1.096905 Vib (V=0) 3 0.234474D+01 0.370095 0.852175 Vib (V=0) 4 0.174174D+01 0.240983 0.554883 Vib (V=0) 5 0.151296D+01 0.179828 0.414070 Vib (V=0) 6 0.144911D+01 0.161101 0.370949 Vib (V=0) 7 0.131690D+01 0.119552 0.275279 Vib (V=0) 8 0.129807D+01 0.113299 0.260881 Vib (V=0) 9 0.122815D+01 0.089251 0.205508 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113986D+01 0.056851 0.130904 Vib (V=0) 12 0.113000D+01 0.053080 0.122221 Vib (V=0) 13 0.110366D+01 0.042836 0.098635 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901841D+06 5.955130 13.712193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006101 0.000008315 -0.000006746 2 6 -0.000010512 0.000005904 0.000008379 3 6 0.000055435 0.000014321 -0.000015814 4 6 0.000024353 -0.000034590 -0.000003992 5 6 -0.000009607 0.000003862 0.000007399 6 6 0.000002200 -0.000011349 0.000001396 7 1 0.000001336 -0.000004029 0.000005816 8 1 0.000000144 -0.000000229 0.000000279 9 1 0.000000494 0.000000063 -0.000000090 10 6 -0.000032663 -0.000012496 -0.000006695 11 6 -0.000046997 0.000006216 -0.000013732 12 1 -0.000000115 -0.000000189 -0.000000065 13 1 -0.000000075 0.000000139 0.000000001 14 1 0.000001273 0.000003863 0.000004126 15 1 -0.000001035 0.000002736 0.000006165 16 1 0.000000608 0.000000106 -0.000001340 17 8 0.000036605 0.000047113 0.000008538 18 16 -0.000037952 -0.000020010 0.000011554 19 8 0.000010409 -0.000009747 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055435 RMS 0.000016583 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 0.000044598 RMS 0.000011729 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03923 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01452 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02666 0.02764 0.02889 0.03060 0.03301 Eigenvalues --- 0.03446 0.06444 0.07432 0.08137 0.08682 Eigenvalues --- 0.09756 0.10322 0.10871 0.10939 0.11147 Eigenvalues --- 0.11330 0.13963 0.14789 0.14970 0.16478 Eigenvalues --- 0.19700 0.24030 0.26152 0.26251 0.26431 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28424 Eigenvalues --- 0.31202 0.40349 0.41846 0.44159 0.46913 Eigenvalues --- 0.49357 0.60819 0.64170 0.67702 0.70873 Eigenvalues --- 0.90116 Eigenvalue 1 is -3.92D-02 should be greater than 0.000000 Eigenvector: R17 D20 D25 D28 D18 1 -0.70900 -0.30507 0.29619 0.25704 -0.23885 R18 R19 A29 R7 D17 1 -0.17507 0.14850 -0.13229 0.12599 0.11696 Angle between quadratic step and forces= 60.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016886 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 0.00004 0.00004 2.55879 R2 2.73751 -0.00001 0.00000 -0.00006 -0.00006 2.73745 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76008 -0.00001 0.00000 -0.00008 -0.00008 2.76001 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00001 0.00000 -0.00014 -0.00014 2.75944 R7 2.59708 0.00003 0.00000 0.00017 0.00017 2.59725 R8 2.75833 -0.00001 0.00000 -0.00007 -0.00007 2.75826 R9 2.58603 0.00004 0.00000 0.00015 0.00015 2.58617 R10 2.55791 0.00000 0.00000 0.00004 0.00004 2.55795 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00001 0.00000 0.00001 0.00001 2.04604 R14 2.04795 0.00001 0.00000 0.00003 0.00003 2.04798 R15 2.04949 0.00001 0.00000 0.00002 0.00002 2.04951 R16 2.04710 0.00000 0.00000 0.00001 0.00001 2.04711 R17 3.97348 -0.00001 0.00000 -0.00070 -0.00070 3.97278 R18 4.08134 -0.00002 0.00000 -0.00014 -0.00014 4.08119 R19 2.74361 0.00004 0.00000 0.00022 0.00022 2.74383 R20 2.69453 0.00001 0.00000 0.00008 0.00008 2.69461 A1 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12094 A3 2.05360 0.00000 0.00000 0.00002 0.00002 2.05362 A4 2.12232 0.00000 0.00000 -0.00002 -0.00002 2.12229 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00003 0.00003 2.04275 A7 2.05206 0.00001 0.00000 0.00004 0.00004 2.05210 A8 2.10226 -0.00001 0.00000 0.00001 0.00001 2.10227 A9 2.12205 0.00000 0.00000 -0.00006 -0.00006 2.12199 A10 2.06089 -0.00001 0.00000 0.00002 0.00002 2.06091 A11 2.11238 0.00003 0.00000 -0.00002 -0.00002 2.11237 A12 2.10320 -0.00002 0.00000 0.00000 0.00000 2.10320 A13 2.12376 0.00001 0.00000 -0.00002 -0.00002 2.12374 A14 2.04142 0.00000 0.00000 0.00002 0.00002 2.04145 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05758 0.00000 0.00000 0.00002 0.00002 2.05760 A18 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A19 2.11781 0.00000 0.00000 -0.00005 -0.00005 2.11776 A20 2.14313 0.00000 0.00000 -0.00005 -0.00005 2.14308 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.16412 0.00001 0.00000 0.00000 0.00000 2.16412 A23 2.13292 -0.00002 0.00000 -0.00005 -0.00005 2.13287 A24 1.70425 0.00004 0.00000 -0.00003 -0.00003 1.70422 A25 1.97861 0.00001 0.00000 0.00002 0.00002 1.97864 A26 1.74820 -0.00002 0.00000 -0.00001 -0.00001 1.74819 A27 2.11810 0.00002 0.00000 0.00005 0.00005 2.11816 A28 1.98694 0.00001 0.00000 -0.00007 -0.00007 1.98687 A29 2.27709 0.00000 0.00000 -0.00020 -0.00020 2.27690 D1 -0.01473 0.00000 0.00000 -0.00001 -0.00001 -0.01474 D2 3.12838 0.00000 0.00000 -0.00004 -0.00004 3.12835 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 -0.00002 -0.00002 -0.00782 D5 0.00151 0.00000 0.00000 0.00005 0.00005 0.00156 D6 -3.13269 0.00000 0.00000 0.00005 0.00005 -3.13264 D7 3.13790 0.00000 0.00000 0.00003 0.00003 3.13793 D8 0.00370 0.00000 0.00000 0.00003 0.00003 0.00373 D9 0.00312 0.00000 0.00000 -0.00007 -0.00007 0.00305 D10 3.02144 0.00000 0.00000 -0.00013 -0.00013 3.02131 D11 -3.13993 0.00000 0.00000 -0.00004 -0.00004 -3.13998 D12 -0.12161 0.00000 0.00000 -0.00011 -0.00011 -0.12172 D13 0.02035 0.00000 0.00000 0.00011 0.00011 0.02047 D14 3.03827 0.00000 0.00000 0.00015 0.00015 3.03842 D15 -2.99648 0.00000 0.00000 0.00017 0.00017 -2.99632 D16 0.02144 0.00001 0.00000 0.00020 0.00020 0.02164 D17 0.04728 0.00001 0.00000 0.00010 0.00010 0.04738 D18 2.79831 0.00000 0.00000 -0.00014 -0.00014 2.79817 D19 3.06057 0.00000 0.00000 0.00004 0.00004 3.06062 D20 -0.47158 0.00000 0.00000 -0.00019 -0.00019 -0.47178 D21 -0.03411 0.00000 0.00000 -0.00008 -0.00008 -0.03419 D22 3.11821 0.00000 0.00000 -0.00008 -0.00008 3.11813 D23 -3.05271 -0.00001 0.00000 -0.00012 -0.00012 -3.05283 D24 0.09961 -0.00001 0.00000 -0.00011 -0.00011 0.09950 D25 0.37627 0.00001 0.00000 0.00019 0.00019 0.37646 D26 -2.90571 -0.00001 0.00000 -0.00003 -0.00003 -2.90574 D27 -1.03545 -0.00001 0.00000 -0.00007 -0.00007 -1.03553 D28 -2.89198 0.00002 0.00000 0.00023 0.00023 -2.89175 D29 0.10922 0.00000 0.00000 0.00001 0.00001 0.10923 D30 1.97948 0.00000 0.00000 -0.00003 -0.00003 1.97945 D31 0.02338 0.00000 0.00000 0.00000 0.00000 0.02339 D32 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12590 D33 -3.12940 0.00000 0.00000 0.00000 0.00000 -3.12940 D34 0.00450 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69718 0.00002 0.00000 0.00021 0.00021 0.69739 D36 2.87499 0.00001 0.00000 0.00015 0.00015 2.87513 D37 -1.78178 0.00001 0.00000 0.00027 0.00027 -1.78150 D38 -2.34479 0.00001 0.00000 0.00025 0.00025 -2.34454 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-6.546335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5218 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5998 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5844 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0801 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0307 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5045 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6823 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3416 -DE/DX = 0.0 ! ! A20 A(3,10,15) 122.7922 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.4703 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9949 -DE/DX = 0.0 ! ! A23 A(4,11,16) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6462 -DE/DX = 0.0 ! ! A25 A(14,11,16) 113.3661 -DE/DX = 0.0 ! ! A26 A(16,11,17) 100.1646 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3585 -DE/DX = 0.0 ! ! A28 A(14,17,18) 113.843 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4679 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2431 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4469 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0867 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4897 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7883 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.212 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1785 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1156 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9049 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9679 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1662 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0802 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6859 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7089 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 160.3312 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.358 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -27.0197 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9543 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.66 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9072 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7071 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 21.5587 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -166.4851 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) -59.3271 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -165.6984 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 6.2578 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) 113.4158 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3398 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1012 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) 39.9454 -DE/DX = 0.0 ! ! D36 D(16,11,17,18) 164.7245 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) -102.0882 -DE/DX = 0.0 ! ! D38 D(14,17,18,19) -134.3467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.0527477645,0.6656178322,-0.0000114945|C,- 2.1405553611,0.4347159487,0.7724915665|C,-3.0786044488,1.5015581484,1. 1118817792|C,-2.8053947796,2.8352768296,0.5836447277|C,-1.6322419463,3 .0103115008,-0.2670218061|C,-0.7895851493,1.9856217182,-0.5356037729|H ,-4.478416978,0.2098006757,2.1022366748|H,-0.3488100761,-0.1297271285, -0.2454595899|H,-2.353629656,-0.5572032074,1.1698898222|C,-4.246730157 5,1.2162938694,1.7773501572|C,-3.6974681066,3.8586256172,0.7558765621| H,-1.458031953,4.0084955532,-0.6697496668|H,0.0934821299,2.1157271349, -1.1573848449|H,-4.4546793002,3.8788054958,1.5320579414|H,-4.813109209 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:12:37 2017.