Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9480. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33667 0.7449 -0.25118 H -1.91974 1.2659 -1.0101 C -0.45163 1.44415 0.54357 H -0.33201 2.51399 0.43502 H -0.13818 1.0724 1.51404 C -1.34525 -0.66615 -0.25149 H -1.93429 -1.17965 -1.01094 C -0.46927 -1.37651 0.5433 H -0.15199 -1.00913 1.51433 H -0.36145 -2.44741 0.43352 C 1.54079 0.65088 -0.28767 H 2.07172 1.20378 0.47717 H 1.38015 1.20425 -1.20499 C 1.53361 -0.73084 -0.28786 H 1.36684 -1.28252 -1.20514 H 2.05792 -1.2897 0.47713 Add virtual bond connecting atoms C11 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.082 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.3 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2626 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1376 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3404 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7165 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9455 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7776 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.944 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3541 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0637 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.4119 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3375 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7211 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1361 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7743 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9606 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 101.7411 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 88.4698 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 99.031 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6198 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0801 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.9038 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2044 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8792 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6596 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 106.8529 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 91.6876 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 91.2506 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6746 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1997 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7356 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9597 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9058 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2879 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.488 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6465 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0264 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7639 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7098 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0277 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -175.0142 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 70.7814 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -52.0958 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 60.1432 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -54.0612 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -176.9383 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -53.1926 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -167.397 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 69.7259 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.5062 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.1989 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -62.0403 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9403 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6454 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 107.5132 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.497 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.3374 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.4052 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.6754 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4903 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2329 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9042 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0699 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1876 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0277 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.4702 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -101.9692 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0501 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5074 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0532 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4678 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0253 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336667 0.744903 -0.251180 2 1 0 -1.919743 1.265900 -1.010104 3 6 0 -0.451633 1.444153 0.543574 4 1 0 -0.332008 2.513994 0.435021 5 1 0 -0.138181 1.072400 1.514039 6 6 0 -1.345249 -0.666149 -0.251486 7 1 0 -1.934294 -1.179649 -1.010939 8 6 0 -0.469272 -1.376505 0.543297 9 1 0 -0.151993 -1.009125 1.514333 10 1 0 -0.361447 -2.447409 0.433521 11 6 0 1.540790 0.650880 -0.287672 12 1 0 2.071723 1.203777 0.477170 13 1 0 1.380151 1.204250 -1.204988 14 6 0 1.533607 -0.730844 -0.287858 15 1 0 1.366838 -1.282525 -1.205136 16 1 0 2.057916 -1.289703 0.477129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379808 2.145003 0.000000 4 H 2.147066 2.483350 1.081967 0.000000 5 H 2.158616 3.095594 1.085474 1.811089 0.000000 6 C 1.411078 2.153685 2.425705 3.407530 2.756201 7 H 2.153669 2.445592 3.391037 4.277981 3.830569 8 C 2.425683 3.391051 2.820713 3.894425 2.655014 9 H 2.756284 3.830595 2.655321 3.689131 2.081571 10 H 3.407451 4.277967 3.894162 4.961491 3.688688 11 C 2.879224 3.588237 2.300000 2.738768 2.498557 12 H 3.515420 4.260005 2.535649 2.737949 2.444592 13 H 2.915793 3.306218 2.543709 2.708606 3.117022 14 C 3.227637 4.053917 3.059913 3.812092 3.048507 15 H 3.511329 4.163426 3.714781 4.470989 3.899316 16 H 4.024083 4.956282 3.711632 4.492395 3.387854 6 7 8 9 10 6 C 0.000000 7 H 1.089690 0.000000 8 C 1.379718 2.144922 0.000000 9 H 2.158613 3.095589 1.085608 0.000000 10 H 2.147088 2.483451 1.081902 1.811267 0.000000 11 C 3.172553 3.993765 2.973407 2.977978 3.706484 12 H 3.962734 4.893195 3.622000 3.304173 4.387868 13 H 3.440256 4.087319 3.624523 3.826383 4.364916 14 C 2.879812 3.570799 2.262570 2.483260 2.656730 15 H 2.940201 3.308439 2.537154 3.126837 2.651249 16 H 3.535707 4.261947 2.529543 2.457278 2.682443 11 12 13 14 15 11 C 0.000000 12 H 1.082852 0.000000 13 H 1.083278 1.818771 0.000000 14 C 1.381743 2.148859 2.146920 0.000000 15 H 2.147104 3.083620 2.486811 1.083311 0.000000 16 H 2.149000 2.493518 3.083616 1.082787 1.818696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.380779 -0.565928 -0.321610 2 1 0 1.990852 -1.009804 -1.107845 3 6 0 0.624604 -1.370415 0.505959 4 1 0 0.634334 -2.446754 0.396169 5 1 0 0.309478 -1.041208 1.491135 6 6 0 1.213866 0.835222 -0.313786 7 1 0 1.701235 1.418543 -1.094576 8 6 0 0.291443 1.430508 0.521913 9 1 0 0.064429 1.025853 1.503372 10 1 0 0.046702 2.479740 0.423287 11 6 0 -1.484926 -0.830722 -0.234725 12 1 0 -1.909559 -1.445905 0.548731 13 1 0 -1.296418 -1.359188 -1.161376 14 6 0 -1.649575 0.541153 -0.226898 15 1 0 -1.592357 1.109910 -1.147118 16 1 0 -2.205838 1.029907 0.563115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791753 3.4560197 2.2927130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.609293572663 -1.069448822521 -0.607755291028 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 H2 Shell 2 S 6 bf 5 - 5 3.762165202760 -1.908253008602 -2.093524310838 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 C3 Shell 3 SP 6 bf 6 - 9 1.180331112294 -2.589709589514 0.956123073110 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 H4 Shell 4 S 6 bf 10 - 10 1.198716749657 -4.623695194064 0.748650971097 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 H5 Shell 5 S 6 bf 11 - 11 0.584829097320 -1.967597586826 2.817836851446 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 C6 Shell 6 SP 6 bf 12 - 15 2.293873374845 1.578340235031 -0.592969818761 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 16 - 16 3.214868710908 2.680657463605 -2.068448195310 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 C8 Shell 8 SP 6 bf 17 - 20 0.550747491812 2.703268517894 0.986271734793 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 H9 Shell 9 S 6 bf 21 - 21 0.121753482204 1.938580327691 2.840962149652 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 H10 Shell 10 S 6 bf 22 - 22 0.088253476531 4.686029051737 0.799896925747 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 C11 Shell 11 SP 6 bf 23 - 26 -2.806103564203 -1.569837164599 -0.443566853017 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 27 - 27 -3.608544125621 -2.732364902192 1.036951838777 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 28 - 28 -2.449874781935 -2.568493007833 -2.194681699873 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 C14 Shell 14 SP 6 bf 29 - 32 -3.117245261736 1.022631726733 -0.428775718597 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 H15 Shell 15 S 6 bf 33 - 33 -3.009118932333 2.097425592134 -2.167739649763 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 34 - 34 -4.168429233545 1.946241846203 1.064132360061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0110868712 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111951294151 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.72D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=5.03D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.34D-05 Max=6.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.37D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.05D-07 Max=3.93D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.57D-08 Max=8.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.19D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.04439 -0.95591 -0.91847 -0.80626 -0.74789 Alpha occ. eigenvalues -- -0.65983 -0.61630 -0.58208 -0.53456 -0.51277 Alpha occ. eigenvalues -- -0.50034 -0.45676 -0.45649 -0.43684 -0.43300 Alpha occ. eigenvalues -- -0.33658 -0.32419 Alpha virt. eigenvalues -- 0.01160 0.03378 0.08997 0.18354 0.19380 Alpha virt. eigenvalues -- 0.21150 0.21211 0.21716 0.21854 0.22400 Alpha virt. eigenvalues -- 0.23119 0.23602 0.23890 0.23939 0.24479 Alpha virt. eigenvalues -- 0.24582 0.24942 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04439 -0.95591 -0.91847 -0.80626 -0.74789 1 1 C 1S 0.45858 -0.24664 -0.29552 -0.27415 -0.14298 2 1PX -0.08769 -0.00427 0.05363 -0.12447 -0.02930 3 1PY 0.06792 -0.04693 0.22281 -0.22539 0.08793 4 1PZ 0.06359 -0.01231 -0.06821 0.18628 -0.00009 5 2 H 1S 0.15511 -0.10041 -0.14077 -0.18780 -0.09603 6 3 C 1S 0.34897 -0.08879 -0.47054 0.37491 -0.01963 7 1PX 0.04831 -0.08611 -0.06614 -0.04721 -0.12095 8 1PY 0.10749 -0.04206 0.00237 -0.08835 -0.03281 9 1PZ -0.06258 0.03346 0.06138 0.12056 0.04845 10 4 H 1S 0.11904 -0.02099 -0.22574 0.21847 0.01243 11 5 H 1S 0.15605 -0.01291 -0.17326 0.24018 0.03546 12 6 C 1S 0.46041 -0.22506 0.30755 -0.27801 0.13567 13 1PX -0.07065 -0.02390 -0.10251 -0.17270 0.00026 14 1PY -0.08591 0.05921 0.20128 0.18520 0.09203 15 1PZ 0.06353 -0.00660 0.07121 0.18782 0.00962 16 7 H 1S 0.15576 -0.09047 0.14593 -0.18972 0.08697 17 8 C 1S 0.35517 -0.04997 0.47451 0.37088 0.02526 18 1PX 0.07051 -0.09379 0.06933 -0.06840 0.12604 19 1PY -0.09208 0.02175 0.01934 0.07362 -0.01174 20 1PZ -0.06438 0.02845 -0.06275 0.12271 -0.04314 21 9 H 1S 0.15861 0.00200 0.17274 0.23912 -0.02688 22 10 H 1S 0.12248 -0.00123 0.22735 0.21685 -0.01632 23 11 C 1S 0.21635 0.53916 -0.10664 -0.10064 0.42821 24 1PX 0.02704 -0.05786 -0.02513 0.05264 -0.00163 25 1PY 0.05495 0.15250 0.05186 -0.05188 -0.29303 26 1PZ 0.00723 -0.00590 -0.00498 0.04342 -0.00776 27 12 H 1S 0.08849 0.21986 -0.06649 -0.01759 0.30078 28 13 H 1S 0.09355 0.21167 -0.06836 -0.04675 0.28944 29 14 C 1S 0.21689 0.54709 0.06122 -0.09190 -0.42777 30 1PX 0.03998 -0.01854 0.01948 0.03988 0.07110 31 1PY -0.04708 -0.15600 0.06876 0.06802 -0.28596 32 1PZ 0.00706 -0.00701 0.00796 0.04441 0.00476 33 15 H 1S 0.09334 0.21722 0.04954 -0.04105 -0.28994 34 16 H 1S 0.08855 0.22512 0.04680 -0.01249 -0.30068 6 7 8 9 10 O O O O O Eigenvalues -- -0.65983 -0.61630 -0.58208 -0.53456 -0.51277 1 1 C 1S -0.29275 0.00352 0.01374 -0.01779 -0.01928 2 1PX -0.08941 0.17300 0.15528 0.18818 0.11291 3 1PY 0.16247 -0.28512 0.06381 0.29332 -0.04549 4 1PZ 0.11882 -0.25282 -0.11055 -0.17731 -0.07064 5 2 H 1S -0.26698 0.26141 0.10287 0.07560 0.08833 6 3 C 1S 0.24048 0.05869 -0.00574 0.00178 0.01663 7 1PX -0.14143 0.04665 -0.06003 -0.21093 0.00916 8 1PY -0.14149 -0.34601 -0.08096 -0.08528 -0.07924 9 1PZ 0.25257 -0.14519 0.14388 0.35382 0.08317 10 4 H 1S 0.19212 0.26379 0.04252 0.04096 0.05444 11 5 H 1S 0.24325 -0.13922 0.09684 0.26324 0.04885 12 6 C 1S 0.29425 0.00057 0.01793 -0.01965 -0.00759 13 1PX 0.04976 0.10049 0.16781 0.25293 0.07026 14 1PY 0.18416 0.31926 -0.02178 -0.23924 0.06603 15 1PZ -0.11959 -0.24716 -0.11265 -0.18219 -0.03304 16 7 H 1S 0.27042 0.25792 0.10711 0.07572 0.06369 17 8 C 1S -0.23881 0.06237 -0.00791 0.00147 0.02562 18 1PX 0.17021 -0.03550 -0.07469 -0.22538 0.01186 19 1PY -0.09548 0.35249 0.06099 0.03803 -0.01804 20 1PZ -0.25729 -0.13833 0.14532 0.35185 0.10002 21 9 H 1S -0.24610 -0.13722 0.09661 0.25957 0.08367 22 10 H 1S -0.18699 0.26797 0.03957 0.04735 -0.01567 23 11 C 1S -0.11412 0.01200 -0.00312 -0.01363 0.02048 24 1PX 0.01453 -0.00316 -0.17421 0.10033 0.04026 25 1PY 0.07734 -0.07551 -0.05241 -0.10193 0.59631 26 1PZ 0.02992 -0.09431 0.46508 -0.20111 0.00988 27 12 H 1S -0.06501 -0.00819 0.29025 -0.08371 -0.24572 28 13 H 1S -0.09413 0.08758 -0.26688 0.15841 -0.20582 29 14 C 1S 0.11770 0.00050 -0.00371 -0.01442 0.02383 30 1PX -0.03799 -0.01464 -0.18099 0.07444 0.18092 31 1PY 0.07258 0.06699 0.00409 0.12473 -0.56974 32 1PZ -0.03820 -0.09225 0.46710 -0.20016 0.00732 33 15 H 1S 0.10062 0.07950 -0.26828 0.15844 -0.20754 34 16 H 1S 0.06479 -0.01694 0.29056 -0.08541 -0.24237 11 12 13 14 15 O O O O O Eigenvalues -- -0.50034 -0.45676 -0.45649 -0.43684 -0.43300 1 1 C 1S 0.05905 0.05836 -0.02487 0.05086 -0.02081 2 1PX -0.13425 0.37930 0.14945 0.10842 -0.12927 3 1PY -0.01964 -0.12725 -0.22638 0.33170 -0.01813 4 1PZ 0.21358 -0.07749 0.29151 0.26789 0.12182 5 2 H 1S -0.13209 0.29588 -0.04222 -0.19670 -0.14490 6 3 C 1S 0.05505 -0.04735 0.01195 -0.00321 0.01022 7 1PX 0.04330 0.04835 0.29858 0.18910 0.08435 8 1PY 0.48628 0.10392 0.12705 -0.28756 -0.04083 9 1PZ 0.11277 0.38601 0.00918 0.00562 -0.21633 10 4 H 1S -0.34114 -0.14285 -0.09598 0.23406 0.05731 11 5 H 1S 0.18332 0.25362 -0.01964 -0.14301 -0.16334 12 6 C 1S -0.06168 -0.04948 0.04000 0.04927 0.02053 13 1PX 0.14617 -0.07085 0.34797 0.18599 0.12423 14 1PY 0.03194 0.12912 0.30472 -0.30000 0.01116 15 1PZ -0.22268 0.29600 0.06819 0.26615 -0.12825 16 7 H 1S 0.14605 -0.17095 0.24396 -0.19752 0.14482 17 8 C 1S -0.05190 0.03251 -0.03528 -0.00197 -0.01027 18 1PX -0.15427 0.25346 0.21491 0.12085 -0.07882 19 1PY 0.46626 -0.00395 -0.10044 0.33150 -0.06445 20 1PZ -0.09555 -0.16568 0.35264 0.01196 0.21120 21 9 H 1S -0.17427 -0.13121 0.21886 -0.14348 0.16333 22 10 H 1S 0.34250 -0.01986 -0.16605 0.23979 -0.05770 23 11 C 1S 0.02021 0.00175 0.00473 0.00350 -0.00069 24 1PX 0.00593 -0.19646 -0.14912 -0.23795 -0.14329 25 1PY 0.05351 -0.03854 -0.04362 0.05902 -0.02145 26 1PZ 0.03368 0.14708 -0.23853 -0.07447 0.40527 27 12 H 1S 0.00257 0.16696 -0.07968 -0.00235 0.29763 28 13 H 1S -0.03588 -0.12358 0.14807 -0.01288 -0.29598 29 14 C 1S -0.01607 0.00393 0.00431 0.00034 0.00039 30 1PX 0.02460 -0.04609 -0.25397 -0.21507 0.14932 31 1PY -0.05948 0.01431 -0.00398 -0.11313 0.02218 32 1PZ -0.02368 -0.27916 0.01098 -0.08254 -0.40255 33 15 H 1S -0.00918 0.18933 -0.03361 -0.00888 0.29685 34 16 H 1S -0.04890 -0.14674 0.10841 -0.00874 -0.29697 16 17 18 19 20 O O V V V Eigenvalues -- -0.33658 -0.32419 0.01160 0.03378 0.08997 1 1 C 1S 0.00899 -0.00173 -0.00179 0.01749 -0.05263 2 1PX 0.32684 0.20814 -0.27539 0.30431 -0.34952 3 1PY 0.01442 -0.01032 0.01910 0.02436 -0.03910 4 1PZ 0.28032 0.22807 -0.22020 0.24131 -0.30452 5 2 H 1S -0.01981 -0.05172 -0.03341 -0.00684 0.00371 6 3 C 1S -0.05319 -0.05379 -0.07187 -0.00825 -0.04402 7 1PX 0.16507 0.48464 0.49970 -0.08971 0.35031 8 1PY -0.05872 -0.10378 -0.08446 0.00320 -0.05093 9 1PZ 0.02734 0.24551 0.26836 -0.05109 0.16214 10 4 H 1S 0.02100 0.03975 0.00908 -0.00038 -0.01482 11 5 H 1S -0.08109 -0.00607 0.02495 -0.05740 0.03239 12 6 C 1S 0.01091 -0.00021 -0.00254 -0.01887 0.05161 13 1PX 0.24800 -0.28874 -0.28357 -0.27195 0.35391 14 1PY 0.04016 -0.07242 -0.08361 -0.03683 0.04181 15 1PZ 0.19889 -0.30088 -0.23571 -0.21760 0.30786 16 7 H 1S -0.00166 0.05379 -0.03285 0.01136 -0.00205 17 8 C 1S -0.03727 0.06702 -0.07038 0.01587 0.04588 18 1PX -0.00233 -0.46075 0.46804 0.03456 -0.34125 19 1PY 0.01744 -0.22634 0.19524 0.00387 -0.13495 20 1PZ -0.05187 -0.23822 0.27068 0.02023 -0.17038 21 9 H 1S -0.07630 0.03091 0.02968 0.05453 -0.03207 22 10 H 1S 0.00025 -0.04352 0.00812 0.00577 0.01906 23 11 C 1S 0.07572 0.00859 0.03741 0.06811 0.04823 24 1PX 0.51294 -0.23651 0.18322 0.54721 0.31286 25 1PY -0.05136 -0.03393 -0.00904 -0.00370 -0.01002 26 1PZ 0.17165 -0.09855 0.06819 0.19453 0.11441 27 12 H 1S 0.01997 0.03465 0.02873 -0.04726 -0.00743 28 13 H 1S 0.03253 0.04941 0.02379 -0.03983 -0.00930 29 14 C 1S 0.06675 -0.03540 0.02597 -0.07149 -0.05094 30 1PX 0.53450 0.06328 0.10876 -0.54233 -0.31213 31 1PY 0.16851 -0.02270 0.03887 -0.13381 -0.08204 32 1PZ 0.19595 0.03576 0.04319 -0.19965 -0.11817 33 15 H 1S 0.01403 -0.05419 0.03000 0.03759 0.00830 34 16 H 1S 0.00899 -0.03604 0.03472 0.04471 0.00564 21 22 23 24 25 V V V V V Eigenvalues -- 0.18354 0.19380 0.21150 0.21211 0.21716 1 1 C 1S 0.16197 0.05965 -0.02297 -0.00473 -0.29531 2 1PX -0.01907 -0.27839 0.00162 0.01018 0.06628 3 1PY 0.58085 -0.08979 0.01384 -0.01638 0.17661 4 1PZ -0.04149 0.31142 -0.00390 0.00113 -0.07691 5 2 H 1S 0.10534 0.32531 0.01779 -0.00946 0.19870 6 3 C 1S 0.03818 -0.14485 0.01552 -0.01929 0.16928 7 1PX 0.09779 -0.19099 0.00565 0.00178 0.09080 8 1PY 0.22241 -0.11407 0.03064 0.00499 0.41787 9 1PZ -0.02701 0.31105 0.00865 -0.01078 0.03318 10 4 H 1S 0.23454 0.04650 0.01920 0.02024 0.27835 11 5 H 1S -0.07376 -0.19777 -0.02498 0.01854 -0.26209 12 6 C 1S -0.16062 0.06288 -0.01574 0.00392 -0.21958 13 1PX -0.11974 -0.29012 0.00108 -0.00459 0.07060 14 1PY 0.56878 0.01621 -0.01365 -0.01792 -0.15145 15 1PZ 0.04982 0.31065 -0.00220 -0.00115 -0.05700 16 7 H 1S -0.10450 0.32353 0.01525 0.00920 0.16808 17 8 C 1S -0.03901 -0.14555 0.01067 0.01490 0.12747 18 1PX -0.14953 -0.21160 0.01009 -0.00325 0.14738 19 1PY 0.19546 0.06114 -0.02828 0.00034 -0.37646 20 1PZ 0.03071 0.31354 0.01230 0.00520 0.08426 21 9 H 1S 0.07372 -0.19854 -0.02659 -0.01224 -0.28476 22 10 H 1S -0.23608 0.04875 0.02271 -0.01450 0.30006 23 11 C 1S 0.00480 0.00342 0.01611 0.20089 0.01341 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0.06379 0.09853 -0.13050 0.03180 -0.36264 9 1PZ -0.32974 0.18356 0.15308 -0.02237 0.01156 10 4 H 1S -0.15288 0.03598 -0.36909 0.04305 -0.42286 11 5 H 1S 0.17512 -0.30683 -0.33439 0.03257 -0.03712 12 6 C 1S 0.42258 0.28670 0.00576 0.03626 -0.09019 13 1PX -0.23005 0.17379 0.06185 0.01925 0.05110 14 1PY 0.01121 -0.02647 -0.03249 -0.01296 0.30569 15 1PZ 0.16659 -0.20694 -0.08533 -0.03401 -0.12956 16 7 H 1S -0.12399 -0.41076 -0.05893 -0.04576 -0.17507 17 8 C 1S -0.24512 -0.11807 0.41093 0.01643 -0.17942 18 1PX -0.23810 0.03318 -0.06609 0.00604 0.07669 19 1PY 0.07936 0.11972 0.14091 0.02270 -0.38373 20 1PZ 0.31561 -0.19710 0.15472 0.00303 0.05364 21 9 H 1S -0.12039 0.32980 -0.33543 -0.00114 -0.02880 22 10 H 1S 0.10241 -0.03591 -0.39627 -0.01500 0.45427 23 11 C 1S 0.00628 0.04309 0.06078 -0.48431 -0.01169 24 1PX -0.01273 -0.01748 -0.00276 0.12538 0.00811 25 1PY -0.00002 0.01519 -0.05246 -0.03002 0.02131 26 1PZ 0.00035 0.00902 -0.00932 -0.04190 -0.02117 27 12 H 1S -0.00568 -0.03141 -0.04815 0.39138 0.03810 28 13 H 1S -0.00419 -0.01426 -0.06417 0.27671 0.00392 29 14 C 1S -0.00798 -0.04458 0.09268 0.48999 0.01538 30 1PX 0.01547 0.01417 -0.02761 -0.11513 -0.01266 31 1PY 0.00119 0.01796 0.05236 -0.05451 0.02105 32 1PZ -0.00107 -0.00848 -0.01156 0.04012 0.02033 33 15 H 1S 0.00555 0.01567 -0.08830 -0.28338 -0.00814 34 16 H 1S 0.00736 0.03241 -0.07517 -0.39618 -0.04052 31 32 33 34 V V V V Eigenvalues -- 0.23939 0.24479 0.24582 0.24942 1 1 C 1S -0.26270 0.00805 0.01141 -0.04848 2 1PX -0.09811 0.02407 -0.00340 -0.17831 3 1PY 0.25926 -0.00983 0.01067 0.02084 4 1PZ 0.14005 -0.01693 0.00337 0.25624 5 2 H 1S 0.38583 -0.02976 -0.00203 0.25466 6 3 C 1S 0.10659 0.06701 0.00476 -0.33174 7 1PX 0.13635 -0.02806 -0.00296 0.02759 8 1PY -0.19633 0.00444 -0.01429 -0.07787 9 1PZ -0.25091 0.04354 0.00006 -0.18960 10 4 H 1S -0.27066 -0.04116 -0.01725 0.12238 11 5 H 1S 0.19844 -0.08956 0.00091 0.41134 12 6 C 1S -0.30673 0.01727 -0.00765 0.05446 13 1PX -0.02416 0.02687 0.00269 0.16646 14 1PY 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0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12924 18 1PX 0.00000 0.00000 0.98644 19 1PY 0.00000 0.00000 0.00000 1.09364 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06238 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85107 22 10 H 1S 0.00000 0.86560 23 11 C 1S 0.00000 0.00000 1.12480 24 1PX 0.00000 0.00000 0.00000 1.01362 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02383 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11463 27 12 H 1S 0.00000 0.86342 28 13 H 1S 0.00000 0.00000 0.85832 29 14 C 1S 0.00000 0.00000 0.00000 1.12435 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01427 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02716 32 1PZ 0.00000 1.11515 33 15 H 1S 0.00000 0.00000 0.85818 34 16 H 1S 0.00000 0.00000 0.00000 0.86308 Gross orbital populations: 1 1 1 C 1S 1.10252 2 1PX 0.99993 3 1PY 0.98670 4 1PZ 1.04806 5 2 H 1S 0.86337 6 3 C 1S 1.12970 7 1PX 0.99940 8 1PY 1.08808 9 1PZ 1.06604 10 4 H 1S 0.86496 11 5 H 1S 0.85031 12 6 C 1S 1.10216 13 1PX 0.99582 14 1PY 0.99922 15 1PZ 1.05222 16 7 H 1S 0.86234 17 8 C 1S 1.12924 18 1PX 0.98644 19 1PY 1.09364 20 1PZ 1.06238 21 9 H 1S 0.85107 22 10 H 1S 0.86560 23 11 C 1S 1.12480 24 1PX 1.01362 25 1PY 1.02383 26 1PZ 1.11463 27 12 H 1S 0.86342 28 13 H 1S 0.85832 29 14 C 1S 1.12435 30 1PX 1.01427 31 1PY 1.02716 32 1PZ 1.11515 33 15 H 1S 0.85818 34 16 H 1S 0.86308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137209 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.283217 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864959 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149419 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862338 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271694 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851074 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865605 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.276877 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863419 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.858321 0.000000 0.000000 0.000000 14 C 0.000000 4.280933 0.000000 0.000000 15 H 0.000000 0.000000 0.858178 0.000000 16 H 0.000000 0.000000 0.000000 0.863083 Mulliken charges: 1 1 C -0.137209 2 H 0.136631 3 C -0.283217 4 H 0.135041 5 H 0.149694 6 C -0.149419 7 H 0.137662 8 C -0.271694 9 H 0.148926 10 H 0.134395 11 C -0.276877 12 H 0.136581 13 H 0.141679 14 C -0.280933 15 H 0.141822 16 H 0.136917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000578 3 C 0.001518 6 C -0.011757 8 C 0.011627 11 C 0.001384 14 C -0.002194 APT charges: 1 1 C -0.137209 2 H 0.136631 3 C -0.283217 4 H 0.135041 5 H 0.149694 6 C -0.149419 7 H 0.137662 8 C -0.271694 9 H 0.148926 10 H 0.134395 11 C -0.276877 12 H 0.136581 13 H 0.141679 14 C -0.280933 15 H 0.141822 16 H 0.136917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000578 3 C 0.001518 6 C -0.011757 8 C 0.011627 11 C 0.001384 14 C -0.002194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4070 Y= -0.0293 Z= 0.1027 Tot= 0.4207 N-N= 1.420110868712D+02 E-N=-2.422036940084D+02 KE=-2.094924633495D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044391 -1.058317 2 O -0.955909 -0.975721 3 O -0.918470 -0.931222 4 O -0.806260 -0.818964 5 O -0.747888 -0.777657 6 O -0.659826 -0.681797 7 O -0.616305 -0.608753 8 O -0.582083 -0.582857 9 O -0.534556 -0.503678 10 O -0.512765 -0.488681 11 O -0.500344 -0.502211 12 O -0.456757 -0.468175 13 O -0.456493 -0.456972 14 O -0.436843 -0.442995 15 O -0.433003 -0.463300 16 O -0.336578 -0.359171 17 O -0.324195 -0.354152 18 V 0.011597 -0.267501 19 V 0.033779 -0.256809 20 V 0.089974 -0.223208 21 V 0.183538 -0.165786 22 V 0.193802 -0.189112 23 V 0.211502 -0.235517 24 V 0.212105 -0.150103 25 V 0.217162 -0.209488 26 V 0.218544 -0.183246 27 V 0.223996 -0.234182 28 V 0.231194 -0.243857 29 V 0.236017 -0.245776 30 V 0.238895 -0.190719 31 V 0.239394 -0.204708 32 V 0.244794 -0.227532 33 V 0.245817 -0.198899 34 V 0.249425 -0.211280 Total kinetic energy from orbitals=-2.094924633495D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.926 -2.085 58.869 -12.153 -1.409 26.702 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018919044 0.028395522 0.011198461 2 1 0.000804194 0.000019195 -0.000942683 3 6 -0.030138159 -0.000270486 -0.003242961 4 1 0.002162274 -0.001640214 -0.000965677 5 1 0.006670850 -0.001749106 -0.005639545 6 6 0.017294735 -0.028380860 0.010642377 7 1 0.000827024 0.000000985 -0.000858717 8 6 -0.029058692 -0.000752909 -0.003072424 9 1 0.006340023 0.001707879 -0.005306738 10 1 0.001299686 0.001055877 -0.000568005 11 6 0.017430912 -0.032673254 -0.006654882 12 1 -0.007343812 0.000656030 0.001732863 13 1 -0.006648567 0.000668445 0.003996098 14 6 0.014997728 0.034142523 -0.005897261 15 1 -0.006452469 -0.000576546 0.003827821 16 1 -0.007104772 -0.000603080 0.001751273 ------------------------------------------------------------------- Cartesian Forces: Max 0.034142523 RMS 0.012512839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027213527 RMS 0.005487485 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03338 0.00118 0.00803 0.00922 0.01047 Eigenvalues --- 0.01526 0.01684 0.01949 0.01986 0.02252 Eigenvalues --- 0.02339 0.02687 0.02967 0.03552 0.03748 Eigenvalues --- 0.04042 0.04172 0.04466 0.04846 0.04917 Eigenvalues --- 0.05532 0.05656 0.05903 0.05998 0.10163 Eigenvalues --- 0.10757 0.10982 0.12856 0.25708 0.25799 Eigenvalues --- 0.25850 0.25970 0.26664 0.27187 0.27304 Eigenvalues --- 0.27553 0.27842 0.27943 0.43755 0.55922 Eigenvalues --- 0.56560 0.64901 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.61746 0.61461 0.15831 -0.15831 -0.15303 D5 D23 D2 A17 A9 1 0.14919 -0.13407 0.12976 -0.09341 -0.09328 RFO step: Lambda0=1.010118569D-02 Lambda=-8.47578327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.04302037 RMS(Int)= 0.00255729 Iteration 2 RMS(Cart)= 0.00357432 RMS(Int)= 0.00018963 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00018962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00024 0.00000 0.00007 0.00007 2.05925 R2 2.60746 -0.02214 0.00000 -0.00339 -0.00360 2.60385 R3 2.66655 0.02063 0.00000 0.00299 0.00258 2.66913 R4 2.04462 -0.00129 0.00000 -0.00018 -0.00018 2.04445 R5 2.05125 -0.00252 0.00000 -0.00052 -0.00052 2.05073 R6 4.34637 0.00359 0.00000 -0.22494 -0.22484 4.12153 R7 2.05922 0.00015 0.00000 -0.00007 -0.00007 2.05915 R8 2.60729 -0.02150 0.00000 -0.00251 -0.00272 2.60457 R9 2.05150 -0.00232 0.00000 -0.00044 -0.00044 2.05107 R10 2.04450 -0.00086 0.00000 0.00054 0.00054 2.04504 R11 4.27564 0.00420 0.00000 -0.18829 -0.18812 4.08752 R12 2.04629 -0.00204 0.00000 -0.00071 -0.00071 2.04558 R13 2.04710 -0.00206 0.00000 -0.00048 -0.00048 2.04662 R14 2.61112 -0.02721 0.00000 -0.00329 -0.00287 2.60824 R15 2.04716 -0.00195 0.00000 -0.00010 -0.00010 2.04706 R16 2.04617 -0.00189 0.00000 -0.00015 -0.00015 2.04602 A1 2.09680 -0.00099 0.00000 -0.00005 0.00010 2.09690 A2 2.06543 -0.00064 0.00000 -0.00021 -0.00011 2.06532 A3 2.10690 0.00166 0.00000 0.00014 -0.00014 2.10676 A4 2.11090 0.00159 0.00000 0.00081 0.00069 2.11159 A5 2.12542 0.00132 0.00000 -0.00017 -0.00003 2.12539 A6 1.74435 -0.00478 0.00000 0.00105 0.00088 1.74523 A7 1.97840 0.00003 0.00000 -0.00033 -0.00032 1.97808 A8 1.78135 0.00077 0.00000 -0.00505 -0.00477 1.77658 A9 1.52563 -0.00335 0.00000 0.00310 0.00296 1.52858 A10 2.06538 -0.00045 0.00000 -0.00018 -0.00007 2.06531 A11 2.10698 0.00107 0.00000 -0.00002 -0.00030 2.10669 A12 2.09677 -0.00060 0.00000 -0.00003 0.00010 2.09687 A13 2.12536 0.00139 0.00000 -0.00028 -0.00027 2.12509 A14 2.11116 0.00138 0.00000 -0.00106 -0.00101 2.11015 A15 1.77572 -0.00585 0.00000 -0.02185 -0.02203 1.75369 A16 1.97861 -0.00002 0.00000 -0.00145 -0.00151 1.97709 A17 1.54409 -0.00331 0.00000 -0.00349 -0.00364 1.54045 A18 1.72842 0.00236 0.00000 0.03432 0.03457 1.76298 A19 1.56416 -0.00426 0.00000 0.00436 0.00415 1.56831 A20 1.57219 -0.00449 0.00000 0.00193 0.00170 1.57390 A21 1.91818 0.00249 0.00000 -0.00589 -0.00536 1.91283 A22 1.99324 -0.00041 0.00000 -0.00189 -0.00187 1.99137 A23 2.10974 0.00162 0.00000 0.00178 0.00161 2.11135 A24 2.10591 0.00112 0.00000 0.00000 0.00010 2.10601 A25 1.86493 0.00466 0.00000 0.03880 0.03937 1.90431 A26 1.60025 -0.00518 0.00000 -0.01697 -0.01725 1.58300 A27 1.59262 -0.00512 0.00000 -0.01801 -0.01830 1.57433 A28 2.10617 0.00085 0.00000 -0.00157 -0.00138 2.10479 A29 2.11007 0.00134 0.00000 -0.00015 -0.00022 2.10985 A30 1.99316 -0.00015 0.00000 -0.00114 -0.00134 1.99182 D1 0.01284 -0.00256 0.00000 -0.00435 -0.00440 0.00844 D2 2.73946 0.00596 0.00000 -0.00351 -0.00349 2.73598 D3 -1.91822 -0.00078 0.00000 0.00082 0.00059 -1.91762 D4 2.97209 -0.00245 0.00000 -0.00517 -0.00542 2.96667 D5 -0.58448 0.00607 0.00000 -0.00434 -0.00451 -0.58898 D6 1.04103 -0.00067 0.00000 0.00000 -0.00043 1.04060 D7 0.00046 0.00027 0.00000 0.00190 0.00186 0.00232 D8 2.96294 0.00032 0.00000 0.00045 0.00021 2.96315 D9 -2.96200 0.00020 0.00000 0.00270 0.00284 -2.95915 D10 0.00048 0.00025 0.00000 0.00125 0.00119 0.00167 D11 -3.05457 -0.00021 0.00000 -0.00031 -0.00041 -3.05498 D12 1.23537 0.00016 0.00000 0.00160 0.00147 1.23684 D13 -0.90924 0.00030 0.00000 0.00216 0.00189 -0.90736 D14 1.04970 -0.00039 0.00000 0.00024 0.00023 1.04993 D15 -0.94355 -0.00001 0.00000 0.00215 0.00211 -0.94144 D16 -3.08816 0.00012 0.00000 0.00271 0.00253 -3.08563 D17 -0.92839 0.00027 0.00000 0.00013 0.00014 -0.92824 D18 -2.92163 0.00064 0.00000 0.00204 0.00202 -2.91961 D19 1.21695 0.00078 0.00000 0.00260 0.00244 1.21939 D20 0.58479 -0.00571 0.00000 0.00781 0.00797 0.59277 D21 -2.97053 0.00227 0.00000 -0.00062 -0.00040 -2.97094 D22 -1.08281 0.00167 0.00000 0.02615 0.02649 -1.05632 D23 -2.73912 -0.00565 0.00000 0.00632 0.00627 -2.73285 D24 -0.01126 0.00234 0.00000 -0.00211 -0.00211 -0.01337 D25 1.87646 0.00174 0.00000 0.02465 0.02479 1.90125 D26 0.91624 -0.00044 0.00000 -0.00308 -0.00271 0.91354 D27 -1.22762 -0.00045 0.00000 -0.00391 -0.00356 -1.23118 D28 3.06140 0.00010 0.00000 -0.00138 -0.00129 3.06011 D29 -1.21606 -0.00052 0.00000 0.00018 0.00032 -1.21575 D30 2.92326 -0.00054 0.00000 -0.00065 -0.00053 2.92272 D31 0.92909 0.00002 0.00000 0.00188 0.00174 0.93082 D32 3.08756 -0.00006 0.00000 0.00085 0.00094 3.08850 D33 0.94370 -0.00008 0.00000 0.00002 0.00009 0.94379 D34 -1.05047 0.00048 0.00000 0.00255 0.00236 -1.04811 D35 0.00048 -0.00011 0.00000 -0.00260 -0.00258 -0.00210 D36 1.78844 -0.00304 0.00000 0.00178 0.00193 1.79037 D37 -1.77970 0.00253 0.00000 -0.00635 -0.00639 -1.78609 D38 1.78111 -0.00298 0.00000 -0.00024 -0.00022 1.78089 D39 -2.71412 -0.00591 0.00000 0.00413 0.00429 -2.70983 D40 0.00093 -0.00034 0.00000 -0.00400 -0.00403 -0.00310 D41 -1.78840 0.00331 0.00000 -0.00100 -0.00111 -1.78951 D42 -0.00044 0.00038 0.00000 0.00338 0.00340 0.00296 D43 2.71460 0.00594 0.00000 -0.00475 -0.00491 2.70969 Item Value Threshold Converged? Maximum Force 0.027214 0.000450 NO RMS Force 0.005487 0.000300 NO Maximum Displacement 0.157649 0.001800 NO RMS Displacement 0.045741 0.001200 NO Predicted change in Energy= 8.843344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293712 0.737214 -0.261424 2 1 0 -1.877214 1.259819 -1.018965 3 6 0 -0.401895 1.432021 0.526304 4 1 0 -0.272776 2.500094 0.412285 5 1 0 -0.088704 1.062400 1.497362 6 6 0 -1.310003 -0.675134 -0.258914 7 1 0 -1.903650 -1.186817 -1.015952 8 6 0 -0.435460 -1.387621 0.533044 9 1 0 -0.118253 -1.023106 1.504924 10 1 0 -0.334677 -2.459635 0.424580 11 6 0 1.480053 0.668246 -0.268538 12 1 0 2.020919 1.218586 0.490637 13 1 0 1.320699 1.220966 -1.186170 14 6 0 1.457914 -0.711794 -0.265113 15 1 0 1.283414 -1.262695 -1.181356 16 1 0 1.983883 -1.274196 0.496018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089706 0.000000 3 C 1.377900 2.143379 0.000000 4 H 2.145679 2.482132 1.081874 0.000000 5 H 2.156645 3.093484 1.085201 1.810591 0.000000 6 C 1.412444 2.154867 2.425146 3.407113 2.755921 7 H 2.154817 2.446781 3.390006 4.277023 3.830111 8 C 2.425427 3.390623 2.819850 3.892990 2.655701 9 H 2.756885 3.830889 2.658158 3.691975 2.085729 10 H 3.407373 4.277567 3.893565 4.960130 3.689998 11 C 2.774631 3.490608 2.181022 2.625185 2.394735 12 H 3.432796 4.180435 2.432458 2.628581 2.342733 13 H 2.815016 3.202517 2.438123 2.594300 3.035277 14 C 3.109836 3.946978 2.946384 3.710846 2.940426 15 H 3.389319 4.047100 3.608028 4.372642 3.803196 16 H 3.919454 4.860502 3.607835 4.398271 3.279937 6 7 8 9 10 6 C 0.000000 7 H 1.089653 0.000000 8 C 1.378281 2.143663 0.000000 9 H 2.156960 3.093422 1.085377 0.000000 10 H 2.145429 2.481305 1.082190 1.810413 0.000000 11 C 3.096640 3.930565 2.922039 2.925821 3.682024 12 H 3.904233 4.843347 3.581607 3.260371 4.368352 13 H 3.372772 4.027756 3.583924 3.787933 4.345297 14 C 2.768166 3.476999 2.163021 2.390450 2.596922 15 H 2.814593 3.192255 2.430905 3.039437 2.574862 16 H 3.431979 4.172122 2.422284 2.345190 2.605012 11 12 13 14 15 11 C 0.000000 12 H 1.082476 0.000000 13 H 1.083024 1.817139 0.000000 14 C 1.380222 2.148138 2.145399 0.000000 15 H 2.144863 3.081595 2.483945 1.083256 0.000000 16 H 2.147434 2.493063 3.081461 1.082709 1.817793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.312091 -0.640564 -0.298407 2 1 0 1.913233 -1.123851 -1.068161 3 6 0 0.486459 -1.392704 0.508579 4 1 0 0.427509 -2.467269 0.397729 5 1 0 0.169883 -1.043378 1.486031 6 6 0 1.232802 0.769652 -0.296727 7 1 0 1.774071 1.318969 -1.066547 8 6 0 0.329241 1.422755 0.513639 9 1 0 0.058366 1.039359 1.492249 10 1 0 0.153827 2.485297 0.407008 11 6 0 -1.459494 -0.759441 -0.245809 12 1 0 -1.945451 -1.343751 0.525024 13 1 0 -1.282827 -1.301759 -1.166473 14 6 0 -1.530743 0.618938 -0.243329 15 1 0 -1.413635 1.178737 -1.163304 16 1 0 -2.077114 1.145830 0.528761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910709 3.7210518 2.3998119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3436424576 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.002265 0.009786 0.027703 Ang= 3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112729235980 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 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 0.006984462 0.010211013 0.003642829 2 1 0.000338141 -0.000114625 -0.000498748 3 6 -0.012084936 0.001070171 -0.000356250 4 1 0.000844078 -0.000555123 -0.000339404 5 1 0.003108019 -0.000887470 -0.002313368 6 6 0.006280481 -0.010207482 0.003651448 7 1 0.000307558 0.000103518 -0.000436698 8 6 -0.012015344 -0.001483939 -0.000346342 9 1 0.003055080 0.000906808 -0.002249495 10 1 0.000593903 0.000390214 -0.000207310 11 6 0.007468312 -0.012642402 -0.002911112 12 1 -0.003202904 0.000397652 0.000998193 13 1 -0.002987992 0.000455385 0.001602480 14 6 0.007253575 0.013101119 -0.002740729 15 1 -0.002882745 -0.000389760 0.001551535 16 1 -0.003059689 -0.000355079 0.000952969 ------------------------------------------------------------------- Cartesian Forces: Max 0.013101119 RMS 0.004896630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009769894 RMS 0.002053847 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04984 0.00118 0.00807 0.00922 0.01061 Eigenvalues --- 0.01526 0.01684 0.01949 0.01987 0.02252 Eigenvalues --- 0.02349 0.02694 0.02981 0.03592 0.03774 Eigenvalues --- 0.04041 0.04172 0.04501 0.04845 0.04928 Eigenvalues --- 0.05535 0.05654 0.05904 0.06271 0.10226 Eigenvalues --- 0.10806 0.10982 0.12856 0.25709 0.25799 Eigenvalues --- 0.25850 0.25970 0.26666 0.27186 0.27304 Eigenvalues --- 0.27557 0.27842 0.27943 0.44062 0.55918 Eigenvalues --- 0.56554 0.64944 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.61460 0.60754 0.15948 -0.15874 -0.15111 D5 D23 D2 R14 R3 1 0.15007 -0.13256 0.13130 -0.10682 0.10185 RFO step: Lambda0=1.769849052D-03 Lambda=-1.27642918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03292562 RMS(Int)= 0.00017551 Iteration 2 RMS(Cart)= 0.00024827 RMS(Int)= 0.00009721 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00011 0.00000 -0.00009 -0.00009 2.05916 R2 2.60385 -0.00761 0.00000 0.00360 0.00349 2.60735 R3 2.66913 0.00771 0.00000 -0.00375 -0.00396 2.66518 R4 2.04445 -0.00041 0.00000 0.00007 0.00007 2.04451 R5 2.05073 -0.00087 0.00000 0.00050 0.00050 2.05123 R6 4.12153 0.00172 0.00000 -0.17197 -0.17191 3.94962 R7 2.05915 0.00009 0.00000 -0.00006 -0.00006 2.05908 R8 2.60457 -0.00739 0.00000 0.00347 0.00337 2.60794 R9 2.05107 -0.00082 0.00000 0.00044 0.00044 2.05150 R10 2.04504 -0.00031 0.00000 -0.00021 -0.00021 2.04483 R11 4.08752 0.00224 0.00000 -0.13136 -0.13127 3.95624 R12 2.04558 -0.00070 0.00000 0.00024 0.00024 2.04582 R13 2.04662 -0.00069 0.00000 0.00024 0.00024 2.04686 R14 2.60824 -0.00977 0.00000 0.00388 0.00409 2.61233 R15 2.04706 -0.00065 0.00000 0.00017 0.00017 2.04722 R16 2.04602 -0.00063 0.00000 0.00020 0.00020 2.04622 A1 2.09690 -0.00026 0.00000 -0.00012 -0.00002 2.09687 A2 2.06532 -0.00039 0.00000 0.00075 0.00082 2.06614 A3 2.10676 0.00068 0.00000 -0.00045 -0.00063 2.10612 A4 2.11159 0.00066 0.00000 -0.00069 -0.00074 2.11085 A5 2.12539 0.00060 0.00000 -0.00065 -0.00059 2.12480 A6 1.74523 -0.00199 0.00000 0.00166 0.00158 1.74680 A7 1.97808 0.00000 0.00000 0.00061 0.00061 1.97869 A8 1.77658 0.00041 0.00000 0.00268 0.00281 1.77939 A9 1.52858 -0.00162 0.00000 -0.00264 -0.00270 1.52589 A10 2.06531 -0.00033 0.00000 0.00095 0.00102 2.06633 A11 2.10669 0.00051 0.00000 -0.00056 -0.00073 2.10596 A12 2.09687 -0.00017 0.00000 -0.00015 -0.00007 2.09681 A13 2.12509 0.00058 0.00000 -0.00109 -0.00119 2.12390 A14 2.11015 0.00064 0.00000 -0.00003 -0.00006 2.11009 A15 1.75369 -0.00227 0.00000 -0.01070 -0.01082 1.74287 A16 1.97709 0.00002 0.00000 0.00104 0.00117 1.97827 A17 1.54045 -0.00168 0.00000 -0.01603 -0.01610 1.52436 A18 1.76298 0.00089 0.00000 0.02732 0.02744 1.79042 A19 1.56831 -0.00196 0.00000 -0.00239 -0.00250 1.56580 A20 1.57390 -0.00202 0.00000 -0.00133 -0.00144 1.57246 A21 1.91283 0.00119 0.00000 0.00384 0.00411 1.91694 A22 1.99137 -0.00016 0.00000 0.00161 0.00162 1.99298 A23 2.11135 0.00070 0.00000 -0.00122 -0.00129 2.11007 A24 2.10601 0.00049 0.00000 -0.00045 -0.00041 2.10560 A25 1.90431 0.00169 0.00000 0.02060 0.02088 1.92519 A26 1.58300 -0.00217 0.00000 -0.01197 -0.01210 1.57090 A27 1.57433 -0.00213 0.00000 -0.01111 -0.01122 1.56310 A28 2.10479 0.00046 0.00000 -0.00010 0.00000 2.10479 A29 2.10985 0.00065 0.00000 -0.00057 -0.00060 2.10925 A30 1.99182 -0.00014 0.00000 0.00101 0.00093 1.99274 D1 0.00844 -0.00105 0.00000 0.00237 0.00235 0.01079 D2 2.73598 0.00264 0.00000 0.00040 0.00042 2.73639 D3 -1.91762 -0.00042 0.00000 -0.00184 -0.00194 -1.91956 D4 2.96667 -0.00095 0.00000 0.00358 0.00347 2.97014 D5 -0.58898 0.00273 0.00000 0.00161 0.00154 -0.58745 D6 1.04060 -0.00033 0.00000 -0.00063 -0.00082 1.03978 D7 0.00232 0.00005 0.00000 -0.00367 -0.00368 -0.00136 D8 2.96315 0.00012 0.00000 -0.00218 -0.00229 2.96086 D9 -2.95915 -0.00005 0.00000 -0.00477 -0.00470 -2.96385 D10 0.00167 0.00002 0.00000 -0.00329 -0.00331 -0.00163 D11 -3.05498 -0.00005 0.00000 0.00187 0.00184 -3.05315 D12 1.23684 0.00010 0.00000 0.00027 0.00022 1.23706 D13 -0.90736 0.00015 0.00000 0.00042 0.00031 -0.90704 D14 1.04993 -0.00017 0.00000 0.00103 0.00102 1.05095 D15 -0.94144 -0.00001 0.00000 -0.00058 -0.00060 -0.94203 D16 -3.08563 0.00003 0.00000 -0.00042 -0.00050 -3.08613 D17 -0.92824 0.00015 0.00000 0.00083 0.00084 -0.92740 D18 -2.91961 0.00031 0.00000 -0.00077 -0.00078 -2.92038 D19 1.21939 0.00035 0.00000 -0.00062 -0.00068 1.21870 D20 0.59277 -0.00264 0.00000 -0.00313 -0.00305 0.58972 D21 -2.97094 0.00090 0.00000 -0.00310 -0.00299 -2.97392 D22 -1.05632 0.00068 0.00000 0.02314 0.02330 -1.03302 D23 -2.73285 -0.00258 0.00000 -0.00151 -0.00152 -2.73437 D24 -0.01337 0.00096 0.00000 -0.00147 -0.00146 -0.01483 D25 1.90125 0.00073 0.00000 0.02477 0.02482 1.92607 D26 0.91354 -0.00020 0.00000 -0.00541 -0.00523 0.90831 D27 -1.23118 -0.00018 0.00000 -0.00518 -0.00500 -1.23618 D28 3.06011 0.00001 0.00000 -0.00592 -0.00586 3.05425 D29 -1.21575 -0.00027 0.00000 -0.00025 -0.00029 -1.21603 D30 2.92272 -0.00026 0.00000 -0.00003 -0.00006 2.92267 D31 0.93082 -0.00006 0.00000 -0.00076 -0.00091 0.92991 D32 3.08850 -0.00001 0.00000 0.00048 0.00058 3.08909 D33 0.94379 0.00001 0.00000 0.00070 0.00081 0.94460 D34 -1.04811 0.00020 0.00000 -0.00003 -0.00005 -1.04816 D35 -0.00210 -0.00001 0.00000 0.00055 0.00056 -0.00153 D36 1.79037 -0.00137 0.00000 -0.00049 -0.00041 1.78996 D37 -1.78609 0.00119 0.00000 0.00069 0.00068 -1.78540 D38 1.78089 -0.00133 0.00000 -0.00042 -0.00041 1.78048 D39 -2.70983 -0.00269 0.00000 -0.00146 -0.00138 -2.71121 D40 -0.00310 -0.00012 0.00000 -0.00028 -0.00029 -0.00339 D41 -1.78951 0.00148 0.00000 -0.00019 -0.00024 -1.78975 D42 0.00296 0.00012 0.00000 -0.00122 -0.00121 0.00175 D43 2.70969 0.00269 0.00000 -0.00005 -0.00012 2.70957 Item Value Threshold Converged? Maximum Force 0.009770 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.099249 0.001800 NO RMS Displacement 0.032909 0.001200 NO Predicted change in Energy= 2.666753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264529 0.731440 -0.271441 2 1 0 -1.848780 1.256314 -1.026767 3 6 0 -0.364138 1.423286 0.512363 4 1 0 -0.232007 2.490931 0.397452 5 1 0 -0.048347 1.052267 1.482338 6 6 0 -1.288485 -0.678695 -0.265690 7 1 0 -1.891276 -1.189704 -1.015880 8 6 0 -0.410428 -1.394306 0.522658 9 1 0 -0.082665 -1.026333 1.489981 10 1 0 -0.317780 -2.467336 0.418200 11 6 0 1.433411 0.679928 -0.252193 12 1 0 1.976762 1.228628 0.506574 13 1 0 1.273408 1.232116 -1.170180 14 6 0 1.408938 -0.702234 -0.247998 15 1 0 1.230893 -1.253343 -1.163538 16 1 0 1.935561 -1.264614 0.512845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089660 0.000000 3 C 1.379748 2.144986 0.000000 4 H 2.146934 2.483271 1.081909 0.000000 5 H 2.158187 3.094964 1.085464 1.811205 0.000000 6 C 1.410350 2.153468 2.424481 3.406234 2.754955 7 H 2.153554 2.446411 3.390486 4.277588 3.829349 8 C 2.424639 3.390480 2.817991 3.891346 2.652887 9 H 2.754846 3.829315 2.652470 3.686064 2.078897 10 H 3.406481 4.277553 3.892038 4.959053 3.686813 11 C 2.698500 3.421251 2.090050 2.544678 2.311458 12 H 3.370233 4.121489 2.348986 2.546365 2.254836 13 H 2.738527 3.125573 2.355642 2.511645 2.969046 14 C 3.033710 3.880092 2.870502 3.647685 2.862868 15 H 3.310941 3.975106 3.537953 4.312349 3.735365 16 H 3.852261 4.800700 3.537431 4.337716 3.200585 6 7 8 9 10 6 C 0.000000 7 H 1.089620 0.000000 8 C 1.380064 2.145197 0.000000 9 H 2.158063 3.094689 1.085609 0.000000 10 H 2.146908 2.482905 1.082077 1.811211 0.000000 11 C 3.042163 3.890024 2.881420 2.871407 3.663518 12 H 3.859548 4.809149 3.546649 3.208298 4.351193 13 H 3.321535 3.988013 3.549520 3.743792 4.329062 14 C 2.697584 3.423256 2.093554 2.313113 2.557530 15 H 2.735620 3.126307 2.357342 2.969534 2.524690 16 H 3.368070 4.121565 2.349592 2.254952 2.555982 11 12 13 14 15 11 C 0.000000 12 H 1.082603 0.000000 13 H 1.083150 1.818302 0.000000 14 C 1.382384 2.149425 2.147207 0.000000 15 H 2.146881 3.083143 2.485832 1.083344 0.000000 16 H 2.149111 2.493590 3.082966 1.082814 1.818501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.224533 -0.756409 -0.279312 2 1 0 1.793347 -1.299910 -1.033246 3 6 0 0.307458 -1.420672 0.508998 4 1 0 0.146849 -2.484927 0.399031 5 1 0 0.003298 -1.037152 1.477827 6 6 0 1.285904 0.652605 -0.279846 7 1 0 1.900744 1.144142 -1.033262 8 6 0 0.428506 1.394717 0.506737 9 1 0 0.092766 1.039818 1.476207 10 1 0 0.364179 2.469361 0.397676 11 6 0 -1.471053 -0.633229 -0.255948 12 1 0 -2.027460 -1.163984 0.506116 13 1 0 -1.327343 -1.193490 -1.171736 14 6 0 -1.409910 0.747801 -0.257915 15 1 0 -1.218888 1.289970 -1.176172 16 1 0 -1.920112 1.327290 0.501277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094238 3.9197973 2.4765732 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3238340889 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998868 0.001919 0.008895 0.046695 Ang= 5.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112779689294 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0054 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 -0.003771618 -0.005207651 -0.002438409 2 1 -0.000186296 0.000012046 0.000174188 3 6 0.006600840 0.000302968 0.000623017 4 1 -0.000452831 0.000367432 0.000235419 5 1 -0.001172602 0.000323887 0.001130175 6 6 -0.003163476 0.005151191 -0.002286067 7 1 -0.000165577 -0.000005357 0.000133538 8 6 0.005873280 0.000016841 0.000733659 9 1 -0.001024050 -0.000314641 0.000972480 10 1 -0.000035308 -0.000091361 0.000025797 11 6 -0.004083738 0.006119469 0.001512519 12 1 0.001374289 -0.000110963 -0.000225558 13 1 0.001179937 -0.000107320 -0.000859405 14 6 -0.003243378 -0.006590895 0.001232798 15 1 0.001073344 0.000063918 -0.000715760 16 1 0.001197185 0.000070433 -0.000248391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600840 RMS 0.002469249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039536 RMS 0.001050440 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08669 0.00119 0.00820 0.00922 0.01080 Eigenvalues --- 0.01526 0.01683 0.01949 0.01987 0.02251 Eigenvalues --- 0.02397 0.02708 0.03008 0.03613 0.03856 Eigenvalues --- 0.04041 0.04171 0.04522 0.04843 0.04937 Eigenvalues --- 0.05540 0.05655 0.05905 0.06868 0.10319 Eigenvalues --- 0.10954 0.10986 0.12856 0.25711 0.25799 Eigenvalues --- 0.25851 0.25969 0.26668 0.27186 0.27304 Eigenvalues --- 0.27563 0.27841 0.27943 0.44697 0.55912 Eigenvalues --- 0.56548 0.65023 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D5 1 0.61396 0.59489 0.15582 -0.15428 0.14672 D20 R14 D2 R3 D23 1 -0.14227 -0.13545 0.13060 0.12812 -0.12699 RFO step: Lambda0=3.569856877D-04 Lambda=-1.81729506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986026 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 -0.00002 0.00000 0.00007 0.00007 2.05923 R2 2.60735 0.00470 0.00000 -0.00012 -0.00012 2.60722 R3 2.66518 -0.00335 0.00000 0.00154 0.00152 2.66670 R4 2.04451 0.00028 0.00000 -0.00006 -0.00006 2.04445 R5 2.05123 0.00056 0.00000 0.00009 0.00009 2.05132 R6 3.94962 -0.00144 0.00000 0.05584 0.05585 4.00547 R7 2.05908 0.00000 0.00000 0.00006 0.00006 2.05914 R8 2.60794 0.00437 0.00000 -0.00031 -0.00032 2.60762 R9 2.05150 0.00045 0.00000 0.00000 0.00000 2.05150 R10 2.04483 0.00009 0.00000 -0.00028 -0.00028 2.04455 R11 3.95624 -0.00175 0.00000 0.03891 0.03892 3.99516 R12 2.04582 0.00048 0.00000 0.00027 0.00027 2.04609 R13 2.04686 0.00050 0.00000 0.00027 0.00027 2.04713 R14 2.61233 0.00504 0.00000 -0.00122 -0.00121 2.61112 R15 2.04722 0.00040 0.00000 0.00008 0.00008 2.04730 R16 2.04622 0.00037 0.00000 0.00006 0.00006 2.04629 A1 2.09687 0.00016 0.00000 -0.00009 -0.00009 2.09679 A2 2.06614 0.00008 0.00000 -0.00083 -0.00083 2.06531 A3 2.10612 -0.00024 0.00000 0.00109 0.00107 2.10720 A4 2.11085 -0.00024 0.00000 0.00046 0.00046 2.11131 A5 2.12480 -0.00023 0.00000 0.00059 0.00059 2.12539 A6 1.74680 0.00048 0.00000 -0.00521 -0.00521 1.74160 A7 1.97869 -0.00004 0.00000 0.00011 0.00011 1.97880 A8 1.77939 0.00010 0.00000 0.00465 0.00465 1.78405 A9 1.52589 0.00073 0.00000 -0.00208 -0.00208 1.52380 A10 2.06633 0.00003 0.00000 -0.00092 -0.00091 2.06541 A11 2.10596 -0.00011 0.00000 0.00100 0.00098 2.10693 A12 2.09681 0.00008 0.00000 0.00002 0.00003 2.09684 A13 2.12390 -0.00017 0.00000 0.00085 0.00084 2.12474 A14 2.11009 -0.00017 0.00000 0.00101 0.00099 2.11108 A15 1.74287 0.00078 0.00000 0.00200 0.00199 1.74486 A16 1.97827 -0.00005 0.00000 0.00065 0.00065 1.97892 A17 1.52436 0.00067 0.00000 0.00307 0.00307 1.52743 A18 1.79042 -0.00047 0.00000 -0.01147 -0.01146 1.77897 A19 1.56580 0.00063 0.00000 -0.00398 -0.00399 1.56181 A20 1.57246 0.00071 0.00000 -0.00190 -0.00191 1.57055 A21 1.91694 -0.00015 0.00000 0.00254 0.00256 1.91950 A22 1.99298 0.00011 0.00000 0.00069 0.00068 1.99367 A23 2.11007 -0.00032 0.00000 0.00033 0.00032 2.11039 A24 2.10560 -0.00024 0.00000 0.00026 0.00027 2.10587 A25 1.92519 -0.00078 0.00000 -0.00934 -0.00932 1.91587 A26 1.57090 0.00088 0.00000 0.00298 0.00298 1.57387 A27 1.56310 0.00086 0.00000 0.00232 0.00231 1.56541 A28 2.10479 -0.00017 0.00000 0.00076 0.00075 2.10554 A29 2.10925 -0.00024 0.00000 0.00076 0.00076 2.11000 A30 1.99274 0.00006 0.00000 0.00044 0.00043 1.99318 D1 0.01079 0.00045 0.00000 0.00072 0.00071 0.01151 D2 2.73639 -0.00104 0.00000 0.00409 0.00409 2.74049 D3 -1.91956 0.00008 0.00000 -0.00154 -0.00155 -1.92111 D4 2.97014 0.00043 0.00000 0.00169 0.00168 2.97182 D5 -0.58745 -0.00106 0.00000 0.00506 0.00506 -0.58239 D6 1.03978 0.00006 0.00000 -0.00057 -0.00058 1.03920 D7 -0.00136 -0.00004 0.00000 0.00217 0.00217 0.00081 D8 2.96086 -0.00005 0.00000 0.00280 0.00280 2.96365 D9 -2.96385 -0.00003 0.00000 0.00115 0.00115 -2.96270 D10 -0.00163 -0.00004 0.00000 0.00178 0.00178 0.00014 D11 -3.05315 0.00006 0.00000 -0.00089 -0.00090 -3.05404 D12 1.23706 -0.00005 0.00000 -0.00159 -0.00160 1.23546 D13 -0.90704 -0.00006 0.00000 -0.00165 -0.00167 -0.90871 D14 1.05095 0.00009 0.00000 -0.00109 -0.00109 1.04986 D15 -0.94203 -0.00001 0.00000 -0.00179 -0.00180 -0.94383 D16 -3.08613 -0.00002 0.00000 -0.00186 -0.00186 -3.08799 D17 -0.92740 -0.00002 0.00000 -0.00096 -0.00095 -0.92835 D18 -2.92038 -0.00013 0.00000 -0.00166 -0.00166 -2.92204 D19 1.21870 -0.00014 0.00000 -0.00172 -0.00173 1.21698 D20 0.58972 0.00092 0.00000 -0.00562 -0.00561 0.58411 D21 -2.97392 -0.00023 0.00000 0.00164 0.00165 -2.97227 D22 -1.03302 -0.00033 0.00000 -0.01072 -0.01071 -1.04373 D23 -2.73437 0.00090 0.00000 -0.00507 -0.00507 -2.73944 D24 -0.01483 -0.00025 0.00000 0.00219 0.00220 -0.01264 D25 1.92607 -0.00035 0.00000 -0.01017 -0.01016 1.91591 D26 0.90831 0.00007 0.00000 0.00125 0.00125 0.90956 D27 -1.23618 0.00005 0.00000 0.00134 0.00134 -1.23484 D28 3.05425 0.00000 0.00000 0.00094 0.00093 3.05518 D29 -1.21603 0.00009 0.00000 -0.00026 -0.00026 -1.21629 D30 2.92267 0.00007 0.00000 -0.00016 -0.00017 2.92250 D31 0.92991 0.00002 0.00000 -0.00057 -0.00058 0.92933 D32 3.08909 0.00001 0.00000 -0.00109 -0.00108 3.08801 D33 0.94460 0.00000 0.00000 -0.00099 -0.00098 0.94361 D34 -1.04816 -0.00005 0.00000 -0.00140 -0.00139 -1.04955 D35 -0.00153 0.00004 0.00000 0.00150 0.00149 -0.00004 D36 1.78996 0.00053 0.00000 -0.00076 -0.00076 1.78920 D37 -1.78540 -0.00039 0.00000 0.00462 0.00461 -1.78079 D38 1.78048 0.00058 0.00000 -0.00164 -0.00164 1.77884 D39 -2.71121 0.00107 0.00000 -0.00390 -0.00389 -2.71510 D40 -0.00339 0.00014 0.00000 0.00148 0.00148 -0.00191 D41 -1.78975 -0.00064 0.00000 0.00203 0.00202 -1.78772 D42 0.00175 -0.00015 0.00000 -0.00023 -0.00023 0.00152 D43 2.70957 -0.00107 0.00000 0.00515 0.00515 2.71471 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.030420 0.001800 NO RMS Displacement 0.009868 0.001200 NO Predicted change in Energy= 8.824019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272111 0.734517 -0.268682 2 1 0 -1.856325 1.258204 -1.024917 3 6 0 -0.376406 1.428753 0.518257 4 1 0 -0.248104 2.497091 0.405771 5 1 0 -0.058515 1.056417 1.487096 6 6 0 -1.292734 -0.676482 -0.264792 7 1 0 -1.891393 -1.187120 -1.018579 8 6 0 -0.417472 -1.392048 0.526404 9 1 0 -0.090554 -1.023715 1.493874 10 1 0 -0.320698 -2.464387 0.420128 11 6 0 1.445714 0.673904 -0.258144 12 1 0 1.986174 1.224395 0.501591 13 1 0 1.283005 1.225906 -1.175939 14 6 0 1.424450 -0.707671 -0.253707 15 1 0 1.246087 -1.260051 -1.168469 16 1 0 1.949420 -1.269365 0.508831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089700 0.000000 3 C 1.379683 2.144908 0.000000 4 H 2.147125 2.483563 1.081878 0.000000 5 H 2.158516 3.095650 1.085513 1.811284 0.000000 6 C 1.411155 2.153702 2.425868 3.407708 2.755966 7 H 2.153728 2.445583 3.391142 4.278152 3.830315 8 C 2.425871 3.391273 2.821112 3.894695 2.654574 9 H 2.755732 3.830066 2.654833 3.688477 2.080390 10 H 3.407731 4.278316 3.894775 4.962031 3.688255 11 C 2.718521 3.439885 2.119603 2.575620 2.335570 12 H 3.383744 4.134751 2.371460 2.573118 2.276003 13 H 2.755576 3.143127 2.380145 2.542050 2.986664 14 C 3.058034 3.901655 2.898848 3.674623 2.888181 15 H 3.336051 3.998396 3.564715 4.339005 3.757664 16 H 3.872768 4.819199 3.562218 4.361872 3.224604 6 7 8 9 10 6 C 0.000000 7 H 1.089651 0.000000 8 C 1.379895 2.145090 0.000000 9 H 2.158405 3.095504 1.085607 0.000000 10 H 2.147225 2.483621 1.081929 1.811473 0.000000 11 C 3.053307 3.895890 2.890526 2.882984 3.664579 12 H 3.866770 4.812675 3.553013 3.217362 4.351483 13 H 3.329220 3.990522 3.555739 3.751714 4.328690 14 C 2.717386 3.436527 2.114148 2.334344 2.566252 15 H 2.757317 3.141905 2.378538 2.988400 2.535524 16 H 3.385494 4.134198 2.370135 2.278629 2.566979 11 12 13 14 15 11 C 0.000000 12 H 1.082744 0.000000 13 H 1.083295 1.818943 0.000000 14 C 1.381746 2.149159 2.146914 0.000000 15 H 2.146794 3.083715 2.486242 1.083387 0.000000 16 H 2.149015 2.494041 3.083657 1.082847 1.818819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.279134 -0.672579 -0.286176 2 1 0 1.879029 -1.173074 -1.045831 3 6 0 0.419658 -1.401979 0.509312 4 1 0 0.335675 -2.475058 0.400190 5 1 0 0.093878 -1.040930 1.479802 6 6 0 1.240238 0.738039 -0.285552 7 1 0 1.810945 1.271561 -1.045149 8 6 0 0.341738 1.418057 0.510930 9 1 0 0.038178 1.038713 1.481751 10 1 0 0.198985 2.485088 0.403061 11 6 0 -1.438664 -0.726610 -0.254385 12 1 0 -1.949498 -1.297480 0.510789 13 1 0 -1.259947 -1.273580 -1.172215 14 6 0 -1.475675 0.654639 -0.253154 15 1 0 -1.327888 1.211734 -1.170504 16 1 0 -2.017935 1.195621 0.512254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972790 3.8622734 2.4541645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0235414553 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 -0.001121 -0.002783 -0.034087 Ang= -3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860825718 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0054 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 0.000305022 0.000509470 0.000259960 2 1 0.000035310 -0.000003480 -0.000034010 3 6 -0.000649531 -0.000177298 -0.000081658 4 1 0.000107006 -0.000065858 -0.000049627 5 1 0.000117380 -0.000013114 -0.000101059 6 6 0.000237905 -0.000510929 0.000237297 7 1 0.000017285 -0.000000103 -0.000011798 8 6 -0.000533033 0.000004643 -0.000127766 9 1 0.000102233 0.000006404 -0.000077725 10 1 -0.000033470 -0.000010441 0.000025308 11 6 0.000467023 -0.000477792 -0.000141121 12 1 -0.000090930 0.000006896 0.000002725 13 1 -0.000092045 0.000014336 0.000084591 14 6 0.000208563 0.000732572 -0.000074059 15 1 -0.000090388 -0.000008056 0.000066379 16 1 -0.000108330 -0.000007248 0.000022561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732572 RMS 0.000238018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498470 RMS 0.000105681 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09813 0.00120 0.00842 0.00925 0.01122 Eigenvalues --- 0.01535 0.01683 0.01949 0.02005 0.02252 Eigenvalues --- 0.02416 0.02722 0.03017 0.03672 0.03880 Eigenvalues --- 0.04053 0.04175 0.04598 0.04849 0.04964 Eigenvalues --- 0.05544 0.05654 0.05905 0.07013 0.10326 Eigenvalues --- 0.10970 0.10997 0.12858 0.25711 0.25799 Eigenvalues --- 0.25851 0.25970 0.26669 0.27186 0.27304 Eigenvalues --- 0.27564 0.27842 0.27944 0.44829 0.55914 Eigenvalues --- 0.56557 0.65056 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D5 1 0.61246 0.59374 0.15521 -0.15131 0.14485 R14 D20 R3 D2 D23 1 -0.14297 -0.13756 0.13450 0.13140 -0.12540 RFO step: Lambda0=2.898645315D-06 Lambda=-4.72209097D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219277 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 -0.00005 -0.00005 2.05918 R2 2.60722 -0.00044 0.00000 0.00015 0.00015 2.60738 R3 2.66670 0.00029 0.00000 -0.00014 -0.00014 2.66655 R4 2.04445 -0.00005 0.00000 0.00001 0.00001 2.04446 R5 2.05132 -0.00005 0.00000 0.00005 0.00005 2.05137 R6 4.00547 0.00010 0.00000 -0.00815 -0.00815 3.99732 R7 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R8 2.60762 -0.00042 0.00000 -0.00004 -0.00004 2.60758 R9 2.05150 -0.00004 0.00000 -0.00005 -0.00005 2.05146 R10 2.04455 0.00000 0.00000 0.00003 0.00003 2.04457 R11 3.99516 0.00022 0.00000 0.00104 0.00104 3.99620 R12 2.04609 -0.00004 0.00000 0.00004 0.00004 2.04613 R13 2.04713 -0.00005 0.00000 0.00002 0.00002 2.04715 R14 2.61112 -0.00050 0.00000 0.00010 0.00010 2.61122 R15 2.04730 -0.00004 0.00000 -0.00005 -0.00005 2.04726 R16 2.04629 -0.00003 0.00000 -0.00003 -0.00003 2.04626 A1 2.09679 -0.00001 0.00000 0.00009 0.00009 2.09687 A2 2.06531 0.00000 0.00000 0.00020 0.00019 2.06551 A3 2.10720 0.00000 0.00000 -0.00043 -0.00043 2.10677 A4 2.11131 0.00002 0.00000 -0.00001 0.00000 2.11130 A5 2.12539 0.00003 0.00000 -0.00012 -0.00012 2.12526 A6 1.74160 0.00007 0.00000 0.00281 0.00281 1.74441 A7 1.97880 0.00000 0.00000 -0.00010 -0.00010 1.97870 A8 1.78405 -0.00013 0.00000 -0.00376 -0.00376 1.78029 A9 1.52380 -0.00008 0.00000 0.00136 0.00136 1.52516 A10 2.06541 0.00001 0.00000 0.00011 0.00011 2.06553 A11 2.10693 -0.00003 0.00000 -0.00020 -0.00020 2.10673 A12 2.09684 0.00001 0.00000 0.00001 0.00001 2.09685 A13 2.12474 0.00003 0.00000 0.00028 0.00028 2.12502 A14 2.11108 -0.00001 0.00000 -0.00008 -0.00008 2.11101 A15 1.74486 -0.00005 0.00000 -0.00077 -0.00077 1.74409 A16 1.97892 0.00000 0.00000 -0.00031 -0.00030 1.97861 A17 1.52743 -0.00010 0.00000 -0.00172 -0.00172 1.52571 A18 1.77897 0.00010 0.00000 0.00276 0.00276 1.78173 A19 1.56181 0.00002 0.00000 0.00254 0.00254 1.56435 A20 1.57055 -0.00001 0.00000 0.00171 0.00171 1.57226 A21 1.91950 -0.00013 0.00000 -0.00259 -0.00259 1.91691 A22 1.99367 -0.00002 0.00000 -0.00041 -0.00042 1.99325 A23 2.11039 0.00003 0.00000 -0.00013 -0.00012 2.11027 A24 2.10587 0.00003 0.00000 -0.00005 -0.00005 2.10582 A25 1.91587 0.00018 0.00000 0.00282 0.00282 1.91868 A26 1.57387 -0.00012 0.00000 -0.00175 -0.00175 1.57213 A27 1.56541 -0.00012 0.00000 -0.00135 -0.00135 1.56406 A28 2.10554 0.00001 0.00000 0.00003 0.00003 2.10557 A29 2.11000 0.00001 0.00000 -0.00007 -0.00007 2.10994 A30 1.99318 0.00000 0.00000 0.00006 0.00006 1.99324 D1 0.01151 -0.00005 0.00000 -0.00001 -0.00001 0.01149 D2 2.74049 0.00010 0.00000 -0.00071 -0.00071 2.73978 D3 -1.92111 0.00005 0.00000 0.00265 0.00265 -1.91846 D4 2.97182 -0.00006 0.00000 -0.00093 -0.00093 2.97089 D5 -0.58239 0.00008 0.00000 -0.00163 -0.00163 -0.58401 D6 1.03920 0.00003 0.00000 0.00173 0.00173 1.04093 D7 0.00081 0.00001 0.00000 -0.00069 -0.00069 0.00013 D8 2.96365 0.00000 0.00000 -0.00116 -0.00116 2.96249 D9 -2.96270 0.00003 0.00000 0.00023 0.00023 -2.96247 D10 0.00014 0.00002 0.00000 -0.00025 -0.00025 -0.00011 D11 -3.05404 -0.00001 0.00000 -0.00047 -0.00047 -3.05451 D12 1.23546 0.00001 0.00000 -0.00003 -0.00003 1.23542 D13 -0.90871 0.00001 0.00000 -0.00010 -0.00010 -0.90881 D14 1.04986 -0.00002 0.00000 -0.00018 -0.00018 1.04968 D15 -0.94383 0.00000 0.00000 0.00026 0.00026 -0.94357 D16 -3.08799 0.00000 0.00000 0.00018 0.00018 -3.08781 D17 -0.92835 0.00001 0.00000 -0.00021 -0.00021 -0.92856 D18 -2.92204 0.00003 0.00000 0.00023 0.00023 -2.92181 D19 1.21698 0.00002 0.00000 0.00016 0.00016 1.21714 D20 0.58411 -0.00005 0.00000 0.00082 0.00082 0.58492 D21 -2.97227 0.00001 0.00000 0.00045 0.00045 -2.97182 D22 -1.04373 0.00009 0.00000 0.00329 0.00329 -1.04043 D23 -2.73944 -0.00007 0.00000 0.00034 0.00034 -2.73910 D24 -0.01264 0.00000 0.00000 -0.00003 -0.00003 -0.01266 D25 1.91591 0.00008 0.00000 0.00282 0.00282 1.91873 D26 0.90956 0.00001 0.00000 -0.00069 -0.00069 0.90886 D27 -1.23484 0.00000 0.00000 -0.00064 -0.00064 -1.23547 D28 3.05518 0.00000 0.00000 -0.00071 -0.00071 3.05448 D29 -1.21629 -0.00001 0.00000 -0.00062 -0.00063 -1.21692 D30 2.92250 -0.00001 0.00000 -0.00057 -0.00057 2.92193 D31 0.92933 -0.00001 0.00000 -0.00064 -0.00064 0.92869 D32 3.08801 0.00001 0.00000 -0.00007 -0.00007 3.08794 D33 0.94361 0.00001 0.00000 -0.00001 -0.00001 0.94360 D34 -1.04955 0.00001 0.00000 -0.00008 -0.00008 -1.04964 D35 -0.00004 -0.00001 0.00000 -0.00006 -0.00006 -0.00010 D36 1.78920 -0.00004 0.00000 -0.00033 -0.00033 1.78887 D37 -1.78079 0.00001 0.00000 -0.00025 -0.00025 -1.78104 D38 1.77884 -0.00006 0.00000 0.00131 0.00131 1.78015 D39 -2.71510 -0.00008 0.00000 0.00105 0.00105 -2.71406 D40 -0.00191 -0.00003 0.00000 0.00112 0.00112 -0.00079 D41 -1.78772 0.00007 0.00000 -0.00042 -0.00042 -1.78815 D42 0.00152 0.00004 0.00000 -0.00069 -0.00069 0.00083 D43 2.71471 0.00010 0.00000 -0.00061 -0.00061 2.71410 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007703 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-9.117080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271678 0.733320 -0.268983 2 1 0 -1.855179 1.257430 -1.025434 3 6 0 -0.374330 1.426509 0.517150 4 1 0 -0.244028 2.494516 0.403770 5 1 0 -0.057381 1.054531 1.486466 6 6 0 -1.293793 -0.677579 -0.264410 7 1 0 -1.893402 -1.188052 -1.017562 8 6 0 -0.418356 -1.393455 0.526274 9 1 0 -0.090496 -1.025439 1.493519 10 1 0 -0.322425 -2.465902 0.420199 11 6 0 1.445521 0.676612 -0.257608 12 1 0 1.987270 1.226686 0.501543 13 1 0 1.283929 1.228502 -1.175677 14 6 0 1.423084 -0.704997 -0.252880 15 1 0 1.244286 -1.257432 -1.167494 16 1 0 1.947515 -1.266903 0.509852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379765 2.145010 0.000000 4 H 2.147201 2.483710 1.081884 0.000000 5 H 2.158540 3.095624 1.085540 1.811249 0.000000 6 C 1.411079 2.153734 2.425579 3.407442 2.755810 7 H 2.153736 2.445793 3.390995 4.278075 3.830184 8 C 2.425646 3.391084 2.820322 3.893805 2.654224 9 H 2.755873 3.830238 2.654412 3.687982 2.080246 10 H 3.407503 4.278130 3.893965 4.961065 3.687903 11 C 2.717814 3.438245 2.115290 2.568419 2.333095 12 H 3.384946 4.134854 2.370090 2.568198 2.276029 13 H 2.756524 3.142835 2.377960 2.536158 2.986032 14 C 3.054628 3.898073 2.892570 3.667061 2.883234 15 H 3.331739 3.993920 3.558297 4.331404 3.752734 16 H 3.869196 4.815583 3.556049 4.354583 3.219075 6 7 8 9 10 6 C 0.000000 7 H 1.089656 0.000000 8 C 1.379874 2.145083 0.000000 9 H 2.158529 3.095552 1.085583 0.000000 10 H 2.147172 2.483552 1.081942 1.811282 0.000000 11 C 3.055769 3.899091 2.893732 2.884922 3.668849 12 H 3.870179 4.816456 3.557075 3.220744 4.356204 13 H 3.332898 3.995018 3.559364 3.754185 4.333107 14 C 2.717040 3.437610 2.114699 2.333134 2.569168 15 H 2.755655 3.142034 2.377337 2.986044 2.536878 16 H 3.384208 4.134230 2.369310 2.275829 2.568709 11 12 13 14 15 11 C 0.000000 12 H 1.082767 0.000000 13 H 1.083303 1.818725 0.000000 14 C 1.381799 2.149153 2.146938 0.000000 15 H 2.146838 3.083594 2.486264 1.083362 0.000000 16 H 2.149010 2.493920 3.083570 1.082832 1.818822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.258130 -0.709570 -0.285028 2 1 0 1.842579 -1.228939 -1.044014 3 6 0 0.375168 -1.411185 0.509872 4 1 0 0.257293 -2.481094 0.400905 5 1 0 0.060675 -1.039931 1.480264 6 6 0 1.262792 0.701501 -0.285186 7 1 0 1.850549 1.216841 -1.044342 8 6 0 0.384309 1.409122 0.509541 9 1 0 0.068061 1.040301 1.480339 10 1 0 0.274328 2.479942 0.400695 11 6 0 -1.459409 -0.686438 -0.254014 12 1 0 -1.988777 -1.240640 0.510847 13 1 0 -1.297654 -1.239341 -1.171445 14 6 0 -1.454061 0.695351 -0.253924 15 1 0 -1.288763 1.246907 -1.171604 16 1 0 -1.979869 1.253263 0.510789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994732 3.8649752 2.4552553 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0422490073 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000530 0.000265 0.014782 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860402593 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0054 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 0.000043207 0.000057848 0.000016012 2 1 0.000001335 -0.000000997 0.000001442 3 6 0.000027718 0.000019993 -0.000040326 4 1 -0.000037506 0.000020547 0.000014172 5 1 -0.000000081 -0.000001839 0.000000535 6 6 0.000105707 -0.000080849 0.000051743 7 1 -0.000002724 -0.000000985 0.000001227 8 6 -0.000117833 0.000047338 -0.000026120 9 1 0.000025903 0.000000083 -0.000026484 10 1 0.000023100 0.000019144 -0.000010063 11 6 -0.000093806 -0.000123698 0.000021433 12 1 -0.000016231 -0.000000238 0.000009711 13 1 -0.000015028 0.000002263 0.000003465 14 6 0.000106687 0.000044184 -0.000036931 15 1 -0.000020544 -0.000001084 0.000020787 16 1 -0.000029903 -0.000001709 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123698 RMS 0.000043659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104925 RMS 0.000024121 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09857 0.00109 0.00725 0.00914 0.00975 Eigenvalues --- 0.01532 0.01680 0.01946 0.02015 0.02255 Eigenvalues --- 0.02431 0.02722 0.03037 0.03773 0.03895 Eigenvalues --- 0.04063 0.04181 0.04781 0.04901 0.05530 Eigenvalues --- 0.05590 0.05822 0.06011 0.06926 0.10420 Eigenvalues --- 0.10984 0.10993 0.12881 0.25711 0.25799 Eigenvalues --- 0.25851 0.25970 0.26669 0.27190 0.27304 Eigenvalues --- 0.27564 0.27842 0.27950 0.44648 0.55937 Eigenvalues --- 0.56551 0.65016 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D5 1 0.61277 0.59356 0.15588 -0.15005 0.14559 R14 D20 R3 D2 D23 1 -0.14204 -0.13502 0.13389 0.13350 -0.12471 RFO step: Lambda0=3.290174508D-09 Lambda=-5.14421350D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057409 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05919 R2 2.60738 -0.00005 0.00000 -0.00004 -0.00004 2.60734 R3 2.66655 0.00005 0.00000 0.00007 0.00007 2.66663 R4 2.04446 0.00001 0.00000 0.00008 0.00008 2.04455 R5 2.05137 0.00000 0.00000 0.00002 0.00002 2.05139 R6 3.99732 -0.00003 0.00000 -0.00122 -0.00122 3.99610 R7 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R8 2.60758 -0.00010 0.00000 -0.00021 -0.00021 2.60737 R9 2.05146 -0.00002 0.00000 -0.00005 -0.00005 2.05141 R10 2.04457 -0.00002 0.00000 -0.00004 -0.00004 2.04453 R11 3.99620 -0.00003 0.00000 0.00063 0.00063 3.99683 R12 2.04613 0.00000 0.00000 0.00005 0.00005 2.04618 R13 2.04715 0.00000 0.00000 0.00005 0.00005 2.04719 R14 2.61122 -0.00007 0.00000 -0.00012 -0.00012 2.61110 R15 2.04726 -0.00001 0.00000 -0.00006 -0.00006 2.04720 R16 2.04626 -0.00001 0.00000 -0.00006 -0.00006 2.04619 A1 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A2 2.06551 0.00000 0.00000 -0.00008 -0.00008 2.06542 A3 2.10677 0.00000 0.00000 0.00010 0.00010 2.10687 A4 2.11130 0.00000 0.00000 -0.00018 -0.00018 2.11112 A5 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12525 A6 1.74441 -0.00006 0.00000 -0.00062 -0.00062 1.74378 A7 1.97870 0.00000 0.00000 -0.00011 -0.00011 1.97858 A8 1.78029 0.00006 0.00000 0.00093 0.00093 1.78122 A9 1.52516 0.00001 0.00000 0.00057 0.00057 1.52573 A10 2.06553 -0.00001 0.00000 -0.00010 -0.00010 2.06543 A11 2.10673 0.00002 0.00000 0.00015 0.00015 2.10689 A12 2.09685 -0.00001 0.00000 -0.00001 -0.00001 2.09684 A13 2.12502 0.00001 0.00000 0.00021 0.00021 2.12523 A14 2.11101 0.00001 0.00000 0.00011 0.00011 2.11112 A15 1.74409 -0.00001 0.00000 0.00008 0.00008 1.74417 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97863 A17 1.52571 -0.00001 0.00000 -0.00061 -0.00061 1.52510 A18 1.78173 -0.00002 0.00000 -0.00035 -0.00035 1.78138 A19 1.56435 -0.00004 0.00000 -0.00069 -0.00069 1.56366 A20 1.57226 -0.00004 0.00000 -0.00013 -0.00013 1.57213 A21 1.91691 0.00008 0.00000 0.00128 0.00128 1.91819 A22 1.99325 0.00000 0.00000 -0.00006 -0.00006 1.99319 A23 2.11027 0.00000 0.00000 -0.00009 -0.00009 2.11017 A24 2.10582 -0.00001 0.00000 -0.00007 -0.00007 2.10574 A25 1.91868 -0.00005 0.00000 -0.00106 -0.00106 1.91762 A26 1.57213 0.00001 0.00000 -0.00020 -0.00020 1.57193 A27 1.56406 0.00001 0.00000 0.00028 0.00028 1.56434 A28 2.10557 0.00001 0.00000 0.00023 0.00023 2.10580 A29 2.10994 0.00001 0.00000 0.00017 0.00017 2.11011 A30 1.99324 -0.00001 0.00000 0.00002 0.00002 1.99326 D1 0.01149 0.00001 0.00000 0.00077 0.00077 0.01226 D2 2.73978 0.00000 0.00000 -0.00015 -0.00015 2.73962 D3 -1.91846 -0.00002 0.00000 0.00014 0.00014 -1.91832 D4 2.97089 0.00001 0.00000 0.00068 0.00068 2.97157 D5 -0.58401 0.00001 0.00000 -0.00024 -0.00024 -0.58425 D6 1.04093 -0.00002 0.00000 0.00005 0.00005 1.04098 D7 0.00013 -0.00001 0.00000 -0.00055 -0.00055 -0.00042 D8 2.96249 0.00000 0.00000 -0.00028 -0.00028 2.96221 D9 -2.96247 -0.00002 0.00000 -0.00047 -0.00047 -2.96295 D10 -0.00011 -0.00001 0.00000 -0.00020 -0.00020 -0.00031 D11 -3.05451 0.00001 0.00000 -0.00056 -0.00056 -3.05508 D12 1.23542 0.00000 0.00000 -0.00050 -0.00050 1.23492 D13 -0.90881 0.00000 0.00000 -0.00067 -0.00067 -0.90948 D14 1.04968 0.00001 0.00000 -0.00047 -0.00047 1.04921 D15 -0.94357 0.00000 0.00000 -0.00041 -0.00041 -0.94397 D16 -3.08781 0.00000 0.00000 -0.00057 -0.00057 -3.08838 D17 -0.92856 0.00000 0.00000 -0.00051 -0.00051 -0.92907 D18 -2.92181 0.00000 0.00000 -0.00045 -0.00045 -2.92226 D19 1.21714 0.00000 0.00000 -0.00062 -0.00062 1.21652 D20 0.58492 -0.00003 0.00000 -0.00059 -0.00059 0.58433 D21 -2.97182 0.00001 0.00000 0.00037 0.00038 -2.97145 D22 -1.04043 -0.00002 0.00000 0.00005 0.00005 -1.04039 D23 -2.73910 -0.00002 0.00000 -0.00032 -0.00032 -2.73942 D24 -0.01266 0.00002 0.00000 0.00064 0.00064 -0.01202 D25 1.91873 -0.00001 0.00000 0.00032 0.00032 1.91904 D26 0.90886 0.00000 0.00000 -0.00075 -0.00075 0.90811 D27 -1.23547 0.00000 0.00000 -0.00067 -0.00067 -1.23614 D28 3.05448 0.00000 0.00000 -0.00069 -0.00069 3.05379 D29 -1.21692 -0.00001 0.00000 -0.00086 -0.00086 -1.21778 D30 2.92193 -0.00001 0.00000 -0.00078 -0.00078 2.92115 D31 0.92869 0.00000 0.00000 -0.00080 -0.00080 0.92790 D32 3.08794 0.00000 0.00000 -0.00073 -0.00073 3.08720 D33 0.94360 0.00000 0.00000 -0.00065 -0.00065 0.94296 D34 -1.04964 0.00000 0.00000 -0.00067 -0.00067 -1.05030 D35 -0.00010 0.00001 0.00000 0.00086 0.00086 0.00075 D36 1.78887 -0.00002 0.00000 -0.00001 -0.00001 1.78887 D37 -1.78104 0.00002 0.00000 0.00115 0.00115 -1.77989 D38 1.78015 0.00001 0.00000 0.00082 0.00082 1.78097 D39 -2.71406 -0.00002 0.00000 -0.00005 -0.00005 -2.71410 D40 -0.00079 0.00002 0.00000 0.00111 0.00111 0.00032 D41 -1.78815 0.00000 0.00000 0.00018 0.00018 -1.78797 D42 0.00083 -0.00002 0.00000 -0.00069 -0.00069 0.00015 D43 2.71410 0.00002 0.00000 0.00047 0.00047 2.71457 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002315 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-2.555663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271274 0.733588 -0.268969 2 1 0 -1.854501 1.257718 -1.025621 3 6 0 -0.374066 1.426736 0.517322 4 1 0 -0.244248 2.494876 0.404210 5 1 0 -0.057534 1.054868 1.486826 6 6 0 -1.293594 -0.677347 -0.264433 7 1 0 -1.893501 -1.187625 -1.017502 8 6 0 -0.418434 -1.393493 0.526119 9 1 0 -0.089964 -1.025631 1.493186 10 1 0 -0.322450 -2.465885 0.419759 11 6 0 1.444677 0.676232 -0.257682 12 1 0 1.986284 1.226812 0.501243 13 1 0 1.282704 1.227836 -1.175885 14 6 0 1.423578 -0.705334 -0.252846 15 1 0 1.244877 -1.258203 -1.167178 16 1 0 1.947984 -1.266804 0.510176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089674 0.000000 3 C 1.379743 2.144977 0.000000 4 H 2.147111 2.483524 1.081929 0.000000 5 H 2.158518 3.095582 1.085548 1.811226 0.000000 6 C 1.411118 2.153718 2.425662 3.407522 2.755961 7 H 2.153724 2.445668 3.391054 4.278097 3.830302 8 C 2.425690 3.391033 2.820592 3.894177 2.654747 9 H 2.756000 3.830361 2.654643 3.688312 2.080762 10 H 3.407527 4.278029 3.894186 4.961402 3.688430 11 C 2.716579 3.436921 2.114643 2.568663 2.333090 12 H 3.383516 4.133267 2.368857 2.567620 2.275551 13 H 2.754919 3.140944 2.377268 2.536468 2.985998 14 C 3.054993 3.898276 2.893166 3.668066 2.884174 15 H 3.332420 3.994502 3.559132 4.332708 3.753706 16 H 3.869399 4.815680 3.556279 4.355151 3.219644 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379762 2.144987 0.000000 9 H 2.158530 3.095568 1.085557 0.000000 10 H 2.147117 2.483520 1.081920 1.811250 0.000000 11 C 3.054562 3.898041 2.892972 2.883921 3.668047 12 H 3.869067 4.815478 3.556584 3.219978 4.355790 13 H 3.331333 3.993472 3.558378 3.753169 4.331995 14 C 2.717341 3.438069 2.115032 2.332815 2.569154 15 H 2.756117 3.142738 2.377428 2.985537 2.536411 16 H 3.384569 4.134861 2.369861 2.275457 2.569210 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083328 1.818732 0.000000 14 C 1.381736 2.149064 2.146857 0.000000 15 H 2.146892 3.083604 2.486342 1.083329 0.000000 16 H 2.149026 2.493926 3.083607 1.082798 1.818777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.260445 -0.705064 -0.285091 2 1 0 1.846576 -1.222152 -1.044341 3 6 0 0.380268 -1.410062 0.509866 4 1 0 0.266913 -2.480517 0.401021 5 1 0 0.064790 -1.040227 1.480490 6 6 0 1.259994 0.706054 -0.285101 7 1 0 1.846112 1.223516 -1.044103 8 6 0 0.379118 1.410530 0.509577 9 1 0 0.063641 1.040535 1.480150 10 1 0 0.265050 2.480885 0.400589 11 6 0 -1.455925 -0.691507 -0.254194 12 1 0 -1.983060 -1.248306 0.510364 13 1 0 -1.291707 -1.243383 -1.171835 14 6 0 -1.457121 0.690228 -0.253803 15 1 0 -1.293997 1.242958 -1.171127 16 1 0 -1.984997 1.245620 0.511271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990104 3.8660503 2.4555597 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0458302236 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000057 0.000006 -0.001854 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860214976 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0054 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 -0.000006999 0.000004705 0.000003299 2 1 -0.000004666 -0.000000289 0.000003351 3 6 -0.000022703 0.000012559 -0.000000907 4 1 -0.000003921 0.000001195 0.000002324 5 1 0.000008551 -0.000007826 -0.000002763 6 6 0.000023601 -0.000030986 0.000007773 7 1 0.000005813 0.000000712 -0.000004641 8 6 -0.000033942 0.000003734 0.000006607 9 1 0.000005151 0.000001047 -0.000006651 10 1 0.000003490 0.000002523 -0.000000625 11 6 0.000044043 -0.000007672 -0.000006604 12 1 0.000008106 -0.000003449 0.000004855 13 1 0.000000233 -0.000000616 -0.000006032 14 6 -0.000000281 0.000026994 -0.000007913 15 1 -0.000008284 0.000001152 0.000006747 16 1 -0.000018192 -0.000003785 0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044043 RMS 0.000012350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029831 RMS 0.000008222 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09931 -0.00115 0.00754 0.00910 0.00958 Eigenvalues --- 0.01532 0.01679 0.01939 0.02079 0.02255 Eigenvalues --- 0.02436 0.02736 0.03033 0.03771 0.03900 Eigenvalues --- 0.04067 0.04181 0.04798 0.04901 0.05498 Eigenvalues --- 0.05564 0.05839 0.06585 0.06941 0.10484 Eigenvalues --- 0.10981 0.11042 0.12887 0.25712 0.25799 Eigenvalues --- 0.25851 0.25970 0.26669 0.27191 0.27304 Eigenvalues --- 0.27564 0.27843 0.27947 0.44565 0.55924 Eigenvalues --- 0.56548 0.64987 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 R14 1 0.60583 0.59144 0.16116 -0.15066 -0.14600 D20 D5 R3 D2 D23 1 -0.14182 0.14057 0.13699 0.13092 -0.13085 RFO step: Lambda0=9.067915682D-09 Lambda=-1.15411015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08506960 RMS(Int)= 0.00384457 Iteration 2 RMS(Cart)= 0.00479523 RMS(Int)= 0.00122428 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00122427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00184 -0.00184 2.05735 R2 2.60734 0.00001 0.00000 0.00466 0.00521 2.61255 R3 2.66663 0.00001 0.00000 0.00019 0.00148 2.66811 R4 2.04455 0.00000 0.00000 0.00161 0.00161 2.04616 R5 2.05139 0.00000 0.00000 0.00485 0.00485 2.05623 R6 3.99610 0.00003 0.00000 -0.10181 -0.10223 3.89386 R7 2.05918 0.00000 0.00000 0.00154 0.00154 2.06072 R8 2.60737 -0.00003 0.00000 -0.00574 -0.00497 2.60240 R9 2.05141 0.00000 0.00000 -0.00362 -0.00362 2.04778 R10 2.04453 0.00000 0.00000 -0.00125 -0.00125 2.04328 R11 3.99683 0.00000 0.00000 0.04854 0.04808 4.04491 R12 2.04618 0.00001 0.00000 0.00470 0.00470 2.05088 R13 2.04719 0.00000 0.00000 0.00448 0.00448 2.05168 R14 2.61110 -0.00001 0.00000 0.00028 -0.00102 2.61008 R15 2.04720 0.00000 0.00000 -0.00444 -0.00444 2.04276 R16 2.04619 -0.00001 0.00000 -0.00363 -0.00363 2.04256 A1 2.09685 0.00000 0.00000 0.00389 0.00463 2.10148 A2 2.06542 0.00000 0.00000 0.00574 0.00643 2.07185 A3 2.10687 0.00000 0.00000 -0.01081 -0.01230 2.09457 A4 2.11112 0.00000 0.00000 -0.00159 -0.00147 2.10966 A5 2.12525 0.00000 0.00000 -0.01489 -0.01589 2.10936 A6 1.74378 0.00001 0.00000 0.01902 0.01725 1.76103 A7 1.97858 0.00000 0.00000 -0.00429 -0.00483 1.97375 A8 1.78122 0.00000 0.00000 0.02904 0.02977 1.81099 A9 1.52573 -0.00001 0.00000 0.00304 0.00367 1.52940 A10 2.06543 0.00000 0.00000 -0.00510 -0.00458 2.06085 A11 2.10689 0.00000 0.00000 0.00985 0.00856 2.11544 A12 2.09684 0.00000 0.00000 -0.00149 -0.00095 2.09588 A13 2.12523 0.00000 0.00000 0.01657 0.01537 2.14059 A14 2.11112 0.00000 0.00000 -0.00115 -0.00055 2.11056 A15 1.74417 0.00000 0.00000 -0.01073 -0.01271 1.73146 A16 1.97863 0.00000 0.00000 0.00291 0.00245 1.98108 A17 1.52510 0.00000 0.00000 -0.03666 -0.03581 1.48929 A18 1.78138 0.00000 0.00000 0.00108 0.00207 1.78345 A19 1.56366 0.00002 0.00000 0.00267 0.00452 1.56818 A20 1.57213 0.00001 0.00000 0.09846 0.10089 1.67301 A21 1.91819 -0.00003 0.00000 -0.04002 -0.04516 1.87303 A22 1.99319 0.00000 0.00000 -0.00667 -0.00854 1.98465 A23 2.11017 0.00000 0.00000 -0.00331 -0.00288 2.10730 A24 2.10574 0.00000 0.00000 -0.01304 -0.01282 2.09292 A25 1.91762 0.00003 0.00000 0.04400 0.03846 1.95608 A26 1.57193 -0.00002 0.00000 -0.09035 -0.08763 1.48430 A27 1.56434 -0.00002 0.00000 -0.02162 -0.01924 1.54510 A28 2.10580 0.00000 0.00000 0.01596 0.01602 2.12182 A29 2.11011 0.00000 0.00000 -0.00006 0.00053 2.11063 A30 1.99326 0.00000 0.00000 0.00993 0.00743 2.00069 D1 0.01226 0.00000 0.00000 0.06263 0.06237 0.07463 D2 2.73962 0.00001 0.00000 0.00142 0.00192 2.74155 D3 -1.91832 0.00000 0.00000 0.01393 0.01349 -1.90483 D4 2.97157 0.00000 0.00000 0.05569 0.05528 3.02685 D5 -0.58425 0.00001 0.00000 -0.00551 -0.00517 -0.58942 D6 1.04098 0.00000 0.00000 0.00699 0.00640 1.04738 D7 -0.00042 0.00001 0.00000 0.05053 0.05051 0.05008 D8 2.96221 0.00001 0.00000 0.07097 0.07068 3.03290 D9 -2.96295 0.00001 0.00000 0.05749 0.05762 -2.90533 D10 -0.00031 0.00001 0.00000 0.07793 0.07779 0.07749 D11 -3.05508 0.00001 0.00000 -0.12961 -0.12846 3.09965 D12 1.23492 0.00000 0.00000 -0.12222 -0.12193 1.11299 D13 -0.90948 0.00001 0.00000 -0.14112 -0.13924 -1.04872 D14 1.04921 0.00000 0.00000 -0.14564 -0.14548 0.90374 D15 -0.94397 0.00000 0.00000 -0.13826 -0.13895 -1.08293 D16 -3.08838 0.00000 0.00000 -0.15715 -0.15626 3.03855 D17 -0.92907 0.00000 0.00000 -0.14315 -0.14290 -1.07197 D18 -2.92226 0.00000 0.00000 -0.13577 -0.13637 -3.05863 D19 1.21652 0.00000 0.00000 -0.15466 -0.15368 1.06284 D20 0.58433 -0.00001 0.00000 -0.02876 -0.02912 0.55522 D21 -2.97145 0.00000 0.00000 0.02505 0.02553 -2.94591 D22 -1.04039 0.00000 0.00000 0.01832 0.01893 -1.02146 D23 -2.73942 0.00000 0.00000 -0.00830 -0.00888 -2.74831 D24 -0.01202 0.00000 0.00000 0.04552 0.04577 0.03375 D25 1.91904 0.00000 0.00000 0.03879 0.03916 1.95820 D26 0.90811 0.00001 0.00000 -0.14697 -0.14799 0.76012 D27 -1.23614 0.00000 0.00000 -0.13573 -0.13541 -1.37155 D28 3.05379 0.00000 0.00000 -0.14629 -0.14717 2.90661 D29 -1.21778 0.00000 0.00000 -0.15671 -0.15750 -1.37528 D30 2.92115 0.00000 0.00000 -0.14547 -0.14492 2.77623 D31 0.92790 0.00000 0.00000 -0.15603 -0.15668 0.77121 D32 3.08720 0.00000 0.00000 -0.15192 -0.15266 2.93454 D33 0.94296 0.00000 0.00000 -0.14069 -0.14009 0.80287 D34 -1.05030 0.00000 0.00000 -0.15125 -0.15185 -1.20215 D35 0.00075 0.00000 0.00000 0.16679 0.16669 0.16744 D36 1.78887 0.00000 0.00000 0.09064 0.08964 1.87850 D37 -1.77989 0.00000 0.00000 0.16391 0.16427 -1.61563 D38 1.78097 0.00000 0.00000 0.14096 0.14052 1.92149 D39 -2.71410 0.00000 0.00000 0.06480 0.06347 -2.65064 D40 0.00032 0.00000 0.00000 0.13807 0.13810 0.13842 D41 -1.78797 0.00000 0.00000 0.07617 0.07708 -1.71089 D42 0.00015 0.00000 0.00000 0.00002 0.00003 0.00017 D43 2.71457 0.00001 0.00000 0.07329 0.07466 2.78923 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.292248 0.001800 NO RMS Displacement 0.084957 0.001200 NO Predicted change in Energy=-3.275774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266354 0.742083 -0.247606 2 1 0 -1.872791 1.297921 -0.960731 3 6 0 -0.326270 1.393584 0.528989 4 1 0 -0.225028 2.470978 0.491738 5 1 0 0.014398 0.965261 1.469454 6 6 0 -1.291265 -0.668937 -0.290841 7 1 0 -1.883084 -1.148155 -1.071390 8 6 0 -0.451246 -1.421931 0.499008 9 1 0 -0.123904 -1.097229 1.479667 10 1 0 -0.342848 -2.485698 0.338477 11 6 0 1.422194 0.707354 -0.318242 12 1 0 1.993166 1.333253 0.360044 13 1 0 1.257042 1.156885 -1.292609 14 6 0 1.430931 -0.667515 -0.186489 15 1 0 1.276388 -1.318426 -1.035576 16 1 0 1.899211 -1.141081 0.664827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088701 0.000000 3 C 1.382502 2.149452 0.000000 4 H 2.149435 2.490151 1.082782 0.000000 5 H 2.153701 3.094825 1.088112 1.811198 0.000000 6 C 1.411901 2.157650 2.420191 3.407104 2.733861 7 H 2.152203 2.448600 3.383093 4.276757 3.810886 8 C 2.429977 3.398415 2.818446 3.899483 2.618639 9 H 2.769789 3.840689 2.673741 3.703827 2.067147 10 H 3.408067 4.283041 3.883992 4.960444 3.649088 11 C 2.689700 3.408590 2.060543 2.545541 2.290035 12 H 3.367966 4.085501 2.326364 2.496427 2.298202 13 H 2.762539 3.150537 2.425103 2.665946 3.034777 14 C 3.044018 3.921347 2.801391 3.612801 2.722988 15 H 3.366324 4.094900 3.517297 4.352761 3.617045 16 H 3.794686 4.776941 3.375758 4.193963 2.938813 6 7 8 9 10 6 C 0.000000 7 H 1.090485 0.000000 8 C 1.377133 2.142724 0.000000 9 H 2.163531 3.099226 1.083640 0.000000 10 H 2.143865 2.479732 1.081259 1.810551 0.000000 11 C 3.042661 3.864584 2.951529 2.979835 3.707051 12 H 3.901270 4.819928 3.685851 3.412153 4.476809 13 H 3.291053 3.901607 3.574693 3.830608 4.299826 14 C 2.724195 3.463634 2.140476 2.319104 2.593775 15 H 2.751238 3.164260 2.313089 2.887247 2.423318 16 H 3.363831 4.161761 2.372977 2.181487 2.634640 11 12 13 14 15 11 C 0.000000 12 H 1.085279 0.000000 13 H 1.085700 1.817759 0.000000 14 C 1.381195 2.148926 2.140602 0.000000 15 H 2.153976 3.081060 2.488696 1.080980 0.000000 16 H 2.147250 2.494805 3.086193 1.080875 1.819541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.012196 -1.033232 -0.246816 2 1 0 1.449146 -1.737365 -0.952890 3 6 0 -0.060987 -1.406881 0.540569 4 1 0 -0.439529 -2.421107 0.518929 5 1 0 -0.273348 -0.892031 1.475353 6 6 0 1.403505 0.321873 -0.310312 7 1 0 2.095556 0.619870 -1.098613 8 6 0 0.792791 1.278212 0.470034 9 1 0 0.397391 1.063173 1.455779 10 1 0 0.964332 2.331238 0.294450 11 6 0 -1.574860 -0.300313 -0.313556 12 1 0 -2.285529 -0.746715 0.374562 13 1 0 -1.537659 -0.790372 -1.281648 14 6 0 -1.224524 1.031006 -0.201508 15 1 0 -0.910300 1.607739 -1.060088 16 1 0 -1.548781 1.621580 0.643696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300485 3.8850352 2.4707439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2635045999 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990229 0.007741 0.001545 0.139226 Ang= 16.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113927255452 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0054 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 0.000125349 -0.003284404 -0.001766749 2 1 0.000177459 -0.000101212 0.000000095 3 6 0.001151449 0.000816329 0.001611055 4 1 0.000985188 -0.000368832 -0.001218776 5 1 -0.001007022 0.001353109 0.001204480 6 6 -0.003835629 0.003145267 -0.000336453 7 1 -0.000039776 -0.000076226 0.000184853 8 6 0.003309472 0.000652735 -0.000728763 9 1 -0.001515065 0.000321651 0.000883327 10 1 -0.000587265 -0.000475035 0.000700009 11 6 -0.000887454 0.002760042 0.000582570 12 1 -0.000269179 -0.000084672 -0.000176185 13 1 -0.001219835 0.000601213 0.001123412 14 6 -0.001202147 -0.005527607 0.000255730 15 1 0.002274654 0.000451000 -0.001894469 16 1 0.002539802 -0.000183358 -0.000424137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527607 RMS 0.001620270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003840059 RMS 0.001115065 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09915 0.00112 0.00763 0.00915 0.00965 Eigenvalues --- 0.01536 0.01694 0.01944 0.02158 0.02255 Eigenvalues --- 0.02448 0.02756 0.03033 0.03771 0.03909 Eigenvalues --- 0.04063 0.04177 0.04801 0.04897 0.05515 Eigenvalues --- 0.05584 0.05838 0.06858 0.06938 0.10436 Eigenvalues --- 0.10978 0.11019 0.12877 0.25711 0.25799 Eigenvalues --- 0.25851 0.25970 0.26661 0.27190 0.27304 Eigenvalues --- 0.27563 0.27844 0.27955 0.44609 0.55891 Eigenvalues --- 0.56475 0.64946 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 R14 1 -0.60512 -0.59363 -0.15798 0.15308 0.14589 D20 D5 R3 D23 D2 1 0.14260 -0.13862 -0.13702 0.13221 -0.12867 RFO step: Lambda0=3.715815511D-05 Lambda=-1.78424068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04560059 RMS(Int)= 0.00120148 Iteration 2 RMS(Cart)= 0.00138783 RMS(Int)= 0.00044937 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00044937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 -0.00015 0.00000 0.00113 0.00113 2.05847 R2 2.61255 0.00160 0.00000 -0.00328 -0.00310 2.60945 R3 2.66811 -0.00220 0.00000 -0.00192 -0.00165 2.66645 R4 2.04616 -0.00023 0.00000 -0.00139 -0.00139 2.04478 R5 2.05623 0.00019 0.00000 -0.00283 -0.00283 2.05340 R6 3.89386 -0.00103 0.00000 0.05561 0.05553 3.94939 R7 2.06072 -0.00008 0.00000 -0.00092 -0.00092 2.05979 R8 2.60240 0.00266 0.00000 0.00266 0.00275 2.60515 R9 2.04778 0.00044 0.00000 0.00204 0.00204 2.04983 R10 2.04328 0.00030 0.00000 0.00100 0.00100 2.04428 R11 4.04491 0.00202 0.00000 -0.00293 -0.00304 4.04188 R12 2.05088 -0.00030 0.00000 -0.00344 -0.00344 2.04744 R13 2.05168 -0.00057 0.00000 -0.00293 -0.00293 2.04875 R14 2.61008 0.00379 0.00000 0.00212 0.00186 2.61194 R15 2.04276 0.00089 0.00000 0.00293 0.00293 2.04569 R16 2.04256 0.00085 0.00000 0.00259 0.00259 2.04514 A1 2.10148 -0.00009 0.00000 -0.00362 -0.00336 2.09812 A2 2.07185 -0.00055 0.00000 -0.00535 -0.00509 2.06675 A3 2.09457 0.00066 0.00000 0.00991 0.00940 2.10397 A4 2.10966 0.00035 0.00000 0.00374 0.00309 2.11275 A5 2.10936 0.00011 0.00000 0.00981 0.00964 2.11899 A6 1.76103 -0.00110 0.00000 -0.02354 -0.02383 1.73720 A7 1.97375 -0.00036 0.00000 0.00229 0.00237 1.97613 A8 1.81099 -0.00056 0.00000 -0.03103 -0.03118 1.77981 A9 1.52940 0.00155 0.00000 0.02264 0.02293 1.55234 A10 2.06085 0.00015 0.00000 0.00215 0.00241 2.06326 A11 2.11544 0.00011 0.00000 -0.00395 -0.00463 2.11081 A12 2.09588 -0.00034 0.00000 -0.00106 -0.00083 2.09505 A13 2.14059 -0.00035 0.00000 -0.00796 -0.00854 2.13206 A14 2.11056 -0.00028 0.00000 -0.00192 -0.00178 2.10879 A15 1.73146 0.00089 0.00000 0.01770 0.01727 1.74872 A16 1.98108 0.00009 0.00000 -0.00152 -0.00170 1.97937 A17 1.48929 0.00086 0.00000 0.01437 0.01475 1.50404 A18 1.78345 -0.00020 0.00000 0.00025 0.00032 1.78376 A19 1.56818 -0.00126 0.00000 -0.01416 -0.01413 1.55405 A20 1.67301 -0.00224 0.00000 -0.07544 -0.07498 1.59803 A21 1.87303 0.00316 0.00000 0.04654 0.04579 1.91882 A22 1.98465 -0.00001 0.00000 0.00890 0.00753 1.99218 A23 2.10730 0.00006 0.00000 0.00448 0.00457 2.11186 A24 2.09292 -0.00003 0.00000 0.00478 0.00531 2.09823 A25 1.95608 -0.00384 0.00000 -0.04156 -0.04238 1.91370 A26 1.48430 0.00280 0.00000 0.05939 0.05986 1.54416 A27 1.54510 0.00277 0.00000 0.03373 0.03409 1.57918 A28 2.12182 -0.00050 0.00000 -0.00979 -0.00953 2.11229 A29 2.11063 -0.00028 0.00000 -0.00311 -0.00267 2.10797 A30 2.00069 0.00033 0.00000 -0.00314 -0.00504 1.99565 D1 0.07463 -0.00112 0.00000 -0.05076 -0.05083 0.02380 D2 2.74155 -0.00098 0.00000 -0.01103 -0.01094 2.73060 D3 -1.90483 0.00023 0.00000 0.00376 0.00376 -1.90107 D4 3.02685 -0.00101 0.00000 -0.04554 -0.04551 2.98134 D5 -0.58942 -0.00087 0.00000 -0.00581 -0.00563 -0.59505 D6 1.04738 0.00034 0.00000 0.00897 0.00908 1.05647 D7 0.05008 -0.00074 0.00000 -0.03582 -0.03585 0.01423 D8 3.03290 -0.00135 0.00000 -0.05640 -0.05640 2.97650 D9 -2.90533 -0.00090 0.00000 -0.04110 -0.04123 -2.94656 D10 0.07749 -0.00151 0.00000 -0.06168 -0.06177 0.01571 D11 3.09965 -0.00012 0.00000 0.04239 0.04331 -3.14022 D12 1.11299 0.00013 0.00000 0.03821 0.03807 1.15106 D13 -1.04872 0.00010 0.00000 0.05099 0.05199 -0.99673 D14 0.90374 0.00021 0.00000 0.06147 0.06156 0.96530 D15 -1.08293 0.00046 0.00000 0.05729 0.05632 -1.02661 D16 3.03855 0.00043 0.00000 0.07007 0.07025 3.10879 D17 -1.07197 0.00023 0.00000 0.05534 0.05577 -1.01619 D18 -3.05863 0.00048 0.00000 0.05116 0.05053 -3.00810 D19 1.06284 0.00045 0.00000 0.06394 0.06445 1.12730 D20 0.55522 0.00125 0.00000 0.02599 0.02574 0.58095 D21 -2.94591 -0.00056 0.00000 -0.01318 -0.01320 -2.95911 D22 -1.02146 -0.00029 0.00000 -0.00127 -0.00139 -1.02285 D23 -2.74831 0.00068 0.00000 0.00529 0.00510 -2.74320 D24 0.03375 -0.00113 0.00000 -0.03388 -0.03383 -0.00008 D25 1.95820 -0.00087 0.00000 -0.02197 -0.02203 1.93618 D26 0.76012 0.00025 0.00000 0.06047 0.05998 0.82010 D27 -1.37155 0.00018 0.00000 0.05226 0.05284 -1.31871 D28 2.90661 0.00034 0.00000 0.06311 0.06229 2.96890 D29 -1.37528 0.00048 0.00000 0.06641 0.06601 -1.30927 D30 2.77623 0.00042 0.00000 0.05820 0.05888 2.83511 D31 0.77121 0.00057 0.00000 0.06906 0.06832 0.83953 D32 2.93454 0.00021 0.00000 0.06510 0.06475 2.99930 D33 0.80287 0.00015 0.00000 0.05689 0.05762 0.86049 D34 -1.20215 0.00031 0.00000 0.06775 0.06706 -1.13509 D35 0.16744 -0.00025 0.00000 -0.06590 -0.06592 0.10152 D36 1.87850 0.00048 0.00000 -0.02325 -0.02344 1.85506 D37 -1.61563 -0.00097 0.00000 -0.07849 -0.07853 -1.69416 D38 1.92149 0.00031 0.00000 -0.05070 -0.05065 1.87084 D39 -2.65064 0.00103 0.00000 -0.00805 -0.00817 -2.65881 D40 0.13842 -0.00041 0.00000 -0.06330 -0.06326 0.07515 D41 -1.71089 0.00036 0.00000 -0.00588 -0.00574 -1.71663 D42 0.00017 0.00109 0.00000 0.03677 0.03674 0.03691 D43 2.78923 -0.00036 0.00000 -0.01847 -0.01835 2.77087 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.146625 0.001800 NO RMS Displacement 0.045588 0.001200 NO Predicted change in Energy=-9.790430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264370 0.742746 -0.258404 2 1 0 -1.847070 1.284319 -1.002532 3 6 0 -0.353712 1.413452 0.533830 4 1 0 -0.219155 2.483509 0.446072 5 1 0 -0.045036 1.020491 1.498731 6 6 0 -1.297807 -0.667777 -0.275861 7 1 0 -1.895741 -1.159642 -1.043087 8 6 0 -0.438029 -1.406920 0.508327 9 1 0 -0.107780 -1.065118 1.483381 10 1 0 -0.346029 -2.476374 0.373923 11 6 0 1.423803 0.683987 -0.288438 12 1 0 1.978037 1.286248 0.421483 13 1 0 1.225843 1.180344 -1.231741 14 6 0 1.443545 -0.696322 -0.219334 15 1 0 1.296849 -1.301461 -1.104864 16 1 0 1.957192 -1.203137 0.587237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089296 0.000000 3 C 1.380863 2.146439 0.000000 4 H 2.149190 2.487291 1.082049 0.000000 5 H 2.156720 3.094066 1.086615 1.810754 0.000000 6 C 1.411027 2.154163 2.424547 3.408120 2.751156 7 H 2.152541 2.444782 3.389002 4.277976 3.826085 8 C 2.427299 3.392766 2.821747 3.897078 2.650974 9 H 2.764035 3.837284 2.665603 3.698806 2.086609 10 H 3.406746 4.276747 3.893119 4.962030 3.685628 11 C 2.688983 3.401314 2.089929 2.545014 2.337669 12 H 3.357208 4.081576 2.337917 2.502337 2.307361 13 H 2.709251 3.083203 2.380457 2.569303 3.015985 14 C 3.066798 3.919755 2.872026 3.649475 2.848696 15 H 3.384541 4.071972 3.574971 4.362301 3.737756 16 H 3.857464 4.815309 3.491370 4.283430 3.127980 6 7 8 9 10 6 C 0.000000 7 H 1.089996 0.000000 8 C 1.378587 2.143119 0.000000 9 H 2.160781 3.096575 1.084722 0.000000 10 H 2.144556 2.478569 1.081786 1.810884 0.000000 11 C 3.038846 3.871412 2.910867 2.923090 3.682242 12 H 3.877584 4.809729 3.619126 3.317708 4.422767 13 H 3.270791 3.905818 3.534154 3.767299 4.291914 14 C 2.742083 3.470456 2.138869 2.332779 2.592897 15 H 2.796613 3.196335 2.371352 2.954294 2.503254 16 H 3.409775 4.183890 2.405168 2.255268 2.640352 11 12 13 14 15 11 C 0.000000 12 H 1.083458 0.000000 13 H 1.084149 1.819385 0.000000 14 C 1.382179 2.151026 2.143418 0.000000 15 H 2.150505 3.080583 2.486060 1.082532 0.000000 16 H 2.147684 2.494984 3.086184 1.082243 1.819045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.206869 -0.791431 -0.271851 2 1 0 1.758828 -1.363031 -1.016955 3 6 0 0.270747 -1.415155 0.529039 4 1 0 0.085588 -2.478092 0.447121 5 1 0 -0.013080 -1.003894 1.493943 6 6 0 1.306334 0.615877 -0.296128 7 1 0 1.921848 1.075749 -1.069271 8 6 0 0.487127 1.398010 0.489792 9 1 0 0.147344 1.076383 1.468427 10 1 0 0.444559 2.470002 0.350933 11 6 0 -1.475723 -0.606678 -0.285830 12 1 0 -2.053127 -1.179128 0.430263 13 1 0 -1.307203 -1.115929 -1.227979 14 6 0 -1.430251 0.773327 -0.223084 15 1 0 -1.260898 1.367008 -1.112318 16 1 0 -1.914473 1.307240 0.584205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989835 3.8683923 2.4571693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0568405982 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994199 -0.005475 -0.001181 -0.107409 Ang= -12.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113046356185 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 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 -0.000494568 -0.000460621 0.000040051 2 1 0.000046056 0.000039644 -0.000086997 3 6 -0.000154454 -0.000127262 0.000421846 4 1 -0.000194314 0.000113214 -0.000199405 5 1 0.000334927 0.000138652 -0.000201416 6 6 0.000015523 0.000189525 -0.000368923 7 1 -0.000116794 -0.000015560 0.000058776 8 6 0.000889580 -0.000198285 0.000030368 9 1 -0.000197385 0.000249037 -0.000040268 10 1 0.000168722 0.000002192 0.000205979 11 6 0.000435423 -0.000003173 0.000128108 12 1 0.000010568 -0.000228015 0.000140337 13 1 0.000585221 0.000242128 -0.000101177 14 6 -0.000966620 0.000105670 0.000154419 15 1 -0.000339076 0.000189041 0.000027612 16 1 -0.000022809 -0.000236186 -0.000209309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966620 RMS 0.000290644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731145 RMS 0.000193278 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09658 -0.00009 0.00750 0.00916 0.00955 Eigenvalues --- 0.01538 0.01693 0.01946 0.02232 0.02256 Eigenvalues --- 0.02475 0.02838 0.03033 0.03782 0.03914 Eigenvalues --- 0.04067 0.04200 0.04816 0.04902 0.05524 Eigenvalues --- 0.05600 0.05846 0.06900 0.07431 0.10499 Eigenvalues --- 0.10983 0.11047 0.12886 0.25712 0.25800 Eigenvalues --- 0.25854 0.25971 0.26667 0.27191 0.27304 Eigenvalues --- 0.27565 0.27846 0.27959 0.44606 0.55921 Eigenvalues --- 0.56564 0.64993 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 R14 1 -0.60588 -0.59306 -0.15886 0.15344 0.14401 D20 D5 R3 D23 D2 1 0.14310 -0.14020 -0.13541 0.13202 -0.13017 RFO step: Lambda0=1.138872586D-06 Lambda=-9.44148063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10649764 RMS(Int)= 0.00679045 Iteration 2 RMS(Cart)= 0.00800543 RMS(Int)= 0.00218726 Iteration 3 RMS(Cart)= 0.00003724 RMS(Int)= 0.00218704 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00218704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00005 0.00000 0.00212 0.00212 2.06059 R2 2.60945 0.00042 0.00000 -0.00586 -0.00564 2.60381 R3 2.66645 -0.00019 0.00000 0.00023 0.00085 2.66730 R4 2.04478 0.00010 0.00000 -0.00032 -0.00032 2.04445 R5 2.05340 -0.00013 0.00000 -0.00668 -0.00668 2.04673 R6 3.94939 0.00036 0.00000 0.14961 0.14928 4.09867 R7 2.05979 0.00003 0.00000 -0.00162 -0.00162 2.05817 R8 2.60515 0.00024 0.00000 0.00671 0.00712 2.61227 R9 2.04983 -0.00002 0.00000 0.00455 0.00455 2.05438 R10 2.04428 -0.00001 0.00000 0.00062 0.00062 2.04490 R11 4.04188 -0.00073 0.00000 -0.14139 -0.14147 3.90040 R12 2.04744 -0.00003 0.00000 -0.00390 -0.00390 2.04354 R13 2.04875 0.00009 0.00000 -0.00394 -0.00394 2.04481 R14 2.61194 -0.00011 0.00000 -0.00300 -0.00361 2.60833 R15 2.04569 -0.00008 0.00000 0.00394 0.00394 2.04963 R16 2.04514 -0.00006 0.00000 0.00303 0.00303 2.04817 A1 2.09812 0.00000 0.00000 -0.00333 -0.00367 2.09445 A2 2.06675 0.00009 0.00000 -0.00243 -0.00320 2.06355 A3 2.10397 -0.00010 0.00000 0.00645 0.00722 2.11119 A4 2.11275 -0.00009 0.00000 -0.00421 -0.00484 2.10791 A5 2.11899 0.00006 0.00000 0.01863 0.01879 2.13778 A6 1.73720 0.00028 0.00000 0.01627 0.01221 1.74941 A7 1.97613 0.00005 0.00000 0.00858 0.00777 1.98390 A8 1.77981 -0.00001 0.00000 0.00664 0.01050 1.79031 A9 1.55234 -0.00031 0.00000 -0.08169 -0.08198 1.47036 A10 2.06326 0.00004 0.00000 0.00654 0.00578 2.06904 A11 2.11081 -0.00012 0.00000 -0.01112 -0.01034 2.10047 A12 2.09505 0.00009 0.00000 0.00554 0.00520 2.10025 A13 2.13206 -0.00007 0.00000 -0.02082 -0.02046 2.11160 A14 2.10879 0.00004 0.00000 0.00659 0.00619 2.11498 A15 1.74872 0.00007 0.00000 -0.00174 -0.00540 1.74332 A16 1.97937 0.00002 0.00000 -0.00090 -0.00127 1.97810 A17 1.50404 -0.00002 0.00000 0.05197 0.05153 1.55557 A18 1.78376 -0.00004 0.00000 -0.01011 -0.00646 1.77731 A19 1.55405 0.00035 0.00000 0.02330 0.02710 1.58115 A20 1.59803 0.00041 0.00000 -0.05492 -0.05059 1.54744 A21 1.91882 -0.00065 0.00000 -0.01525 -0.02426 1.89457 A22 1.99218 -0.00005 0.00000 0.00029 0.00002 1.99220 A23 2.11186 -0.00002 0.00000 -0.00159 -0.00192 2.10994 A24 2.09823 0.00005 0.00000 0.02085 0.02097 2.11920 A25 1.91370 0.00063 0.00000 0.02998 0.02065 1.93435 A26 1.54416 -0.00027 0.00000 0.05948 0.06317 1.60734 A27 1.57918 -0.00039 0.00000 -0.04404 -0.03962 1.53957 A28 2.11229 -0.00001 0.00000 -0.01648 -0.01680 2.09549 A29 2.10797 0.00001 0.00000 0.00459 0.00444 2.11240 A30 1.99565 -0.00001 0.00000 -0.00648 -0.00635 1.98929 D1 0.02380 0.00012 0.00000 -0.02444 -0.02521 -0.00141 D2 2.73060 0.00016 0.00000 0.04071 0.04174 2.77234 D3 -1.90107 -0.00002 0.00000 -0.04241 -0.04482 -1.94589 D4 2.98134 0.00007 0.00000 -0.02031 -0.02326 2.95808 D5 -0.59505 0.00011 0.00000 0.04484 0.04369 -0.55136 D6 1.05647 -0.00007 0.00000 -0.03827 -0.04287 1.01360 D7 0.01423 0.00001 0.00000 -0.04170 -0.04171 -0.02749 D8 2.97650 0.00009 0.00000 -0.03499 -0.03709 2.93940 D9 -2.94656 0.00007 0.00000 -0.04564 -0.04356 -2.99011 D10 0.01571 0.00015 0.00000 -0.03894 -0.03894 -0.02323 D11 -3.14022 0.00014 0.00000 0.19786 0.19688 -2.94334 D12 1.15106 0.00018 0.00000 0.19671 0.19670 1.34776 D13 -0.99673 0.00012 0.00000 0.20268 0.20062 -0.79610 D14 0.96530 0.00014 0.00000 0.19398 0.19360 1.15890 D15 -1.02661 0.00019 0.00000 0.19283 0.19342 -0.83319 D16 3.10879 0.00013 0.00000 0.19880 0.19734 -2.97705 D17 -1.01619 0.00016 0.00000 0.20295 0.20266 -0.81353 D18 -3.00810 0.00021 0.00000 0.20180 0.20248 -2.80562 D19 1.12730 0.00015 0.00000 0.20777 0.20640 1.33370 D20 0.58095 0.00004 0.00000 0.01320 0.01447 0.59542 D21 -2.95911 0.00001 0.00000 -0.03281 -0.02999 -2.98911 D22 -1.02285 0.00003 0.00000 -0.04378 -0.03925 -1.06210 D23 -2.74320 0.00011 0.00000 0.02008 0.01919 -2.72401 D24 -0.00008 0.00009 0.00000 -0.02592 -0.02527 -0.02536 D25 1.93618 0.00011 0.00000 -0.03689 -0.03452 1.90165 D26 0.82010 0.00013 0.00000 0.20110 0.20310 1.02320 D27 -1.31871 0.00012 0.00000 0.18883 0.18845 -1.13026 D28 2.96890 0.00012 0.00000 0.19437 0.19547 -3.11882 D29 -1.30927 0.00020 0.00000 0.21347 0.21483 -1.09444 D30 2.83511 0.00019 0.00000 0.20120 0.20018 3.03529 D31 0.83953 0.00019 0.00000 0.20674 0.20720 1.04673 D32 2.99930 0.00018 0.00000 0.20386 0.20539 -3.07850 D33 0.86049 0.00018 0.00000 0.19159 0.19075 1.05123 D34 -1.13509 0.00017 0.00000 0.19712 0.19776 -0.93733 D35 0.10152 -0.00012 0.00000 -0.23170 -0.23112 -0.12960 D36 1.85506 -0.00004 0.00000 -0.14428 -0.14527 1.70980 D37 -1.69416 -0.00007 0.00000 -0.19894 -0.19730 -1.89146 D38 1.87084 -0.00013 0.00000 -0.21345 -0.21449 1.65634 D39 -2.65881 -0.00005 0.00000 -0.12603 -0.12864 -2.78745 D40 0.07515 -0.00008 0.00000 -0.18069 -0.18067 -0.10552 D41 -1.71663 -0.00021 0.00000 -0.16231 -0.16084 -1.87747 D42 0.03691 -0.00013 0.00000 -0.07489 -0.07498 -0.03807 D43 2.77087 -0.00016 0.00000 -0.12955 -0.12702 2.64386 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.336719 0.001800 NO RMS Displacement 0.108475 0.001200 NO Predicted change in Energy=-9.616221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285412 0.721236 -0.281376 2 1 0 -1.871107 1.221709 -1.053060 3 6 0 -0.409666 1.445823 0.497464 4 1 0 -0.292289 2.511603 0.353253 5 1 0 -0.064655 1.097106 1.463087 6 6 0 -1.285635 -0.689953 -0.252932 7 1 0 -1.889695 -1.225183 -0.984275 8 6 0 -0.383307 -1.372671 0.541173 9 1 0 -0.064804 -0.970236 1.499535 10 1 0 -0.275525 -2.447064 0.470246 11 6 0 1.481723 0.661329 -0.217687 12 1 0 2.002560 1.140996 0.599667 13 1 0 1.376114 1.280063 -1.099094 14 6 0 1.388086 -0.713937 -0.288495 15 1 0 1.169857 -1.195636 -1.235456 16 1 0 1.914293 -1.346838 0.416674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090416 0.000000 3 C 1.377878 2.142466 0.000000 4 H 2.143469 2.476733 1.081878 0.000000 5 H 2.162100 3.099966 1.083081 1.812277 0.000000 6 C 1.411476 2.153470 2.427334 3.406487 2.762081 7 H 2.155869 2.447929 3.394157 4.278347 3.835802 8 C 2.423805 3.389091 2.818956 3.889882 2.655422 9 H 2.742738 3.818782 2.638261 3.672726 2.067664 10 H 3.409243 4.280916 3.895293 4.960075 3.686644 11 C 2.768516 3.500477 2.168922 2.626139 2.325121 12 H 3.429751 4.212281 2.433557 2.684327 2.240713 13 H 2.839836 3.248071 2.401142 2.531713 2.945175 14 C 3.034364 3.866991 2.917911 3.693184 2.908328 15 H 3.257762 3.888995 3.532026 4.290161 3.750043 16 H 3.873283 4.804873 3.634043 4.445289 3.314224 6 7 8 9 10 6 C 0.000000 7 H 1.089138 0.000000 8 C 1.382354 2.148941 0.000000 9 H 2.154096 3.092659 1.087132 0.000000 10 H 2.151918 2.492824 1.082113 1.812418 0.000000 11 C 3.079850 3.938660 2.862056 2.828887 3.636383 12 H 3.858954 4.822584 3.466166 3.088860 4.252128 13 H 3.417874 4.117639 3.580927 3.727327 4.368320 14 C 2.674065 3.389591 2.064004 2.318109 2.519329 15 H 2.692677 3.069987 2.366447 3.009214 2.562151 16 H 3.334578 4.055586 2.301115 2.287191 2.451258 11 12 13 14 15 11 C 0.000000 12 H 1.081397 0.000000 13 H 1.082065 1.815919 0.000000 14 C 1.380267 2.146436 2.152499 0.000000 15 H 2.140428 3.085599 2.488016 1.084617 0.000000 16 H 2.149945 2.496117 3.080227 1.083845 1.818401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.338815 -0.557773 -0.297155 2 1 0 1.976114 -0.984725 -1.072119 3 6 0 0.558897 -1.381646 0.484836 4 1 0 0.568120 -2.453731 0.339894 5 1 0 0.179497 -1.076946 1.452450 6 6 0 1.171742 0.843455 -0.267026 7 1 0 1.704586 1.447044 -1.000498 8 6 0 0.198533 1.413784 0.532031 9 1 0 -0.065461 0.975788 1.491366 10 1 0 -0.036290 2.467844 0.462884 11 6 0 -1.415552 -0.826645 -0.220677 12 1 0 -1.871949 -1.365243 0.598489 13 1 0 -1.241428 -1.427914 -1.103298 14 6 0 -1.486078 0.550062 -0.290272 15 1 0 -1.330998 1.054857 -1.237651 16 1 0 -2.080334 1.115607 0.418062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4123356 3.8555684 2.4539527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0621820992 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996419 -0.006095 0.000444 -0.084331 Ang= -9.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113373524954 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0054 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 0.001307609 0.000945617 0.000099812 2 1 -0.000240671 -0.000110432 0.000351067 3 6 0.000366847 0.000420065 -0.001659403 4 1 0.000403080 -0.000337281 0.000369557 5 1 -0.000693498 -0.000094668 0.000673905 6 6 -0.000320892 -0.000451002 0.000792022 7 1 0.000376982 0.000031037 -0.000179393 8 6 -0.002332484 0.000839208 0.000314559 9 1 0.000089849 -0.000523851 0.000421971 10 1 -0.000615741 -0.000209345 -0.000177046 11 6 -0.001002086 0.000568382 0.000068318 12 1 -0.000190397 0.000461096 0.000065703 13 1 -0.001412372 -0.000318093 0.000358436 14 6 0.002473396 -0.001192863 -0.001165190 15 1 0.000818785 -0.000318408 -0.000525809 16 1 0.000971593 0.000290536 0.000191493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473396 RMS 0.000794742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936293 RMS 0.000621909 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09473 0.00165 0.00757 0.00918 0.00966 Eigenvalues --- 0.01539 0.01695 0.01947 0.02231 0.02256 Eigenvalues --- 0.02475 0.02854 0.03033 0.03790 0.03917 Eigenvalues --- 0.04065 0.04204 0.04817 0.04901 0.05523 Eigenvalues --- 0.05606 0.05845 0.06893 0.07573 0.10504 Eigenvalues --- 0.10982 0.11046 0.12886 0.25712 0.25800 Eigenvalues --- 0.25855 0.25972 0.26667 0.27190 0.27304 Eigenvalues --- 0.27566 0.27846 0.27964 0.44622 0.55926 Eigenvalues --- 0.56574 0.65000 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 -0.59936 -0.59885 -0.15945 0.15415 -0.14373 R14 D20 D2 R3 D23 1 0.14305 0.14151 -0.13424 -0.13398 0.12997 RFO step: Lambda0=1.108307115D-05 Lambda=-8.55829889D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04172116 RMS(Int)= 0.00095175 Iteration 2 RMS(Cart)= 0.00118069 RMS(Int)= 0.00033477 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00033477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06059 -0.00017 0.00000 -0.00114 -0.00114 2.05945 R2 2.60381 -0.00111 0.00000 0.00286 0.00279 2.60660 R3 2.66730 0.00045 0.00000 -0.00050 -0.00057 2.66673 R4 2.04445 -0.00034 0.00000 -0.00005 -0.00005 2.04440 R5 2.04673 0.00041 0.00000 0.00406 0.00406 2.05079 R6 4.09867 -0.00101 0.00000 -0.08981 -0.08977 4.00890 R7 2.05817 -0.00010 0.00000 0.00078 0.00078 2.05896 R8 2.61227 -0.00040 0.00000 -0.00391 -0.00391 2.60837 R9 2.05438 0.00020 0.00000 -0.00222 -0.00222 2.05217 R10 2.04490 0.00016 0.00000 0.00000 0.00000 2.04489 R11 3.90040 0.00294 0.00000 0.08604 0.08605 3.98645 R12 2.04354 0.00016 0.00000 0.00235 0.00235 2.04590 R13 2.04481 -0.00034 0.00000 0.00160 0.00160 2.04641 R14 2.60833 0.00100 0.00000 0.00278 0.00285 2.61118 R15 2.04963 0.00044 0.00000 -0.00158 -0.00158 2.04805 R16 2.04817 0.00043 0.00000 -0.00117 -0.00117 2.04700 A1 2.09445 0.00004 0.00000 0.00208 0.00194 2.09639 A2 2.06355 -0.00022 0.00000 0.00155 0.00134 2.06490 A3 2.11119 0.00022 0.00000 -0.00333 -0.00304 2.10815 A4 2.10791 0.00033 0.00000 0.00287 0.00260 2.11051 A5 2.13778 -0.00023 0.00000 -0.00967 -0.00982 2.12796 A6 1.74941 -0.00054 0.00000 0.00117 0.00069 1.75010 A7 1.98390 -0.00015 0.00000 -0.00478 -0.00492 1.97899 A8 1.79031 -0.00005 0.00000 -0.00760 -0.00698 1.78332 A9 1.47036 0.00074 0.00000 0.03973 0.03965 1.51001 A10 2.06904 -0.00004 0.00000 -0.00243 -0.00270 2.06634 A11 2.10047 0.00028 0.00000 0.00465 0.00503 2.10550 A12 2.10025 -0.00026 0.00000 -0.00281 -0.00298 2.09727 A13 2.11160 0.00006 0.00000 0.01069 0.01087 2.12247 A14 2.11498 -0.00014 0.00000 -0.00327 -0.00349 2.11149 A15 1.74332 -0.00008 0.00000 -0.00160 -0.00206 1.74126 A16 1.97810 -0.00008 0.00000 -0.00051 -0.00055 1.97755 A17 1.55557 0.00040 0.00000 -0.01901 -0.01918 1.53639 A18 1.77731 0.00010 0.00000 0.00424 0.00487 1.78217 A19 1.58115 -0.00099 0.00000 -0.01125 -0.01083 1.57032 A20 1.54744 -0.00145 0.00000 0.00708 0.00763 1.55508 A21 1.89457 0.00206 0.00000 0.02698 0.02601 1.92057 A22 1.99220 0.00010 0.00000 0.00193 0.00185 1.99405 A23 2.10994 0.00008 0.00000 -0.00106 -0.00124 2.10870 A24 2.11920 -0.00011 0.00000 -0.00978 -0.00977 2.10943 A25 1.93435 -0.00233 0.00000 -0.01907 -0.02017 1.91418 A26 1.60734 0.00120 0.00000 -0.02113 -0.02073 1.58660 A27 1.53957 0.00153 0.00000 0.02374 0.02430 1.56387 A28 2.09549 -0.00003 0.00000 0.00751 0.00746 2.10295 A29 2.11240 -0.00004 0.00000 -0.00184 -0.00194 2.11047 A30 1.98929 -0.00001 0.00000 0.00211 0.00218 1.99148 D1 -0.00141 -0.00031 0.00000 0.00795 0.00783 0.00642 D2 2.77234 -0.00051 0.00000 -0.03133 -0.03114 2.74120 D3 -1.94589 0.00000 0.00000 0.01532 0.01489 -1.93100 D4 2.95808 -0.00008 0.00000 0.01007 0.00955 2.96763 D5 -0.55136 -0.00028 0.00000 -0.02921 -0.02942 -0.58078 D6 1.01360 0.00022 0.00000 0.01744 0.01661 1.03020 D7 -0.02749 0.00002 0.00000 0.02569 0.02571 -0.00177 D8 2.93940 -0.00011 0.00000 0.02163 0.02128 2.96068 D9 -2.99011 -0.00023 0.00000 0.02354 0.02396 -2.96616 D10 -0.02323 -0.00036 0.00000 0.01949 0.01952 -0.00370 D11 -2.94334 -0.00010 0.00000 -0.06965 -0.06994 -3.01328 D12 1.34776 -0.00022 0.00000 -0.07182 -0.07198 1.27579 D13 -0.79610 0.00006 0.00000 -0.06916 -0.06978 -0.86588 D14 1.15890 -0.00023 0.00000 -0.07038 -0.07044 1.08846 D15 -0.83319 -0.00035 0.00000 -0.07256 -0.07247 -0.90566 D16 -2.97705 -0.00006 0.00000 -0.06989 -0.07027 -3.04732 D17 -0.81353 -0.00022 0.00000 -0.07353 -0.07346 -0.88700 D18 -2.80562 -0.00034 0.00000 -0.07570 -0.07549 -2.88111 D19 1.33370 -0.00006 0.00000 -0.07304 -0.07329 1.26041 D20 0.59542 0.00011 0.00000 -0.00817 -0.00789 0.58753 D21 -2.98911 -0.00034 0.00000 0.01020 0.01072 -2.97839 D22 -1.06210 -0.00033 0.00000 0.01298 0.01385 -1.04825 D23 -2.72401 0.00000 0.00000 -0.01224 -0.01235 -2.73637 D24 -0.02536 -0.00045 0.00000 0.00614 0.00626 -0.01910 D25 1.90165 -0.00045 0.00000 0.00891 0.00938 1.91103 D26 1.02320 -0.00031 0.00000 -0.07432 -0.07366 0.94954 D27 -1.13026 -0.00017 0.00000 -0.06691 -0.06686 -1.19712 D28 -3.11882 -0.00018 0.00000 -0.07002 -0.06973 3.09464 D29 -1.09444 -0.00044 0.00000 -0.08137 -0.08095 -1.17540 D30 3.03529 -0.00030 0.00000 -0.07396 -0.07416 2.96112 D31 1.04673 -0.00031 0.00000 -0.07707 -0.07703 0.96970 D32 -3.07850 -0.00046 0.00000 -0.07695 -0.07648 3.12821 D33 1.05123 -0.00031 0.00000 -0.06953 -0.06969 0.98155 D34 -0.93733 -0.00033 0.00000 -0.07264 -0.07255 -1.00987 D35 -0.12960 0.00003 0.00000 0.08160 0.08167 -0.04793 D36 1.70980 -0.00009 0.00000 0.04525 0.04516 1.75495 D37 -1.89146 -0.00029 0.00000 0.06544 0.06567 -1.82579 D38 1.65634 0.00024 0.00000 0.08544 0.08529 1.74163 D39 -2.78745 0.00012 0.00000 0.04909 0.04878 -2.73867 D40 -0.10552 -0.00008 0.00000 0.06928 0.06929 -0.03623 D41 -1.87747 0.00049 0.00000 0.05876 0.05893 -1.81854 D42 -0.03807 0.00037 0.00000 0.02240 0.02241 -0.01566 D43 2.64386 0.00017 0.00000 0.04260 0.04293 2.68678 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.134004 0.001800 NO RMS Displacement 0.041699 0.001200 NO Predicted change in Energy=-4.878513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274913 0.729048 -0.274756 2 1 0 -1.861111 1.245034 -1.034901 3 6 0 -0.381471 1.432510 0.505959 4 1 0 -0.254081 2.499540 0.380982 5 1 0 -0.059862 1.071129 1.477400 6 6 0 -1.292426 -0.681936 -0.259552 7 1 0 -1.892200 -1.200706 -1.006730 8 6 0 -0.411561 -1.387785 0.534834 9 1 0 -0.085865 -1.009109 1.499114 10 1 0 -0.315451 -2.461608 0.441926 11 6 0 1.453157 0.672393 -0.240213 12 1 0 1.987925 1.197845 0.540835 13 1 0 1.305202 1.250120 -1.144115 14 6 0 1.417270 -0.708639 -0.267845 15 1 0 1.225478 -1.235288 -1.195441 16 1 0 1.950448 -1.294200 0.471224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089812 0.000000 3 C 1.379352 2.144465 0.000000 4 H 2.146330 2.482147 1.081851 0.000000 5 H 2.159495 3.096191 1.085231 1.811135 0.000000 6 C 1.411175 2.153551 2.426258 3.407379 2.758524 7 H 2.154247 2.446100 3.391807 4.277967 3.832701 8 C 2.425241 3.390722 2.820602 3.893554 2.656761 9 H 2.753478 3.828040 2.652403 3.686344 2.080514 10 H 3.408003 4.278934 3.895203 4.961902 3.690226 11 C 2.728877 3.455983 2.121417 2.576628 2.323448 12 H 3.395743 4.159357 2.381244 2.597413 2.255359 13 H 2.772057 3.168200 2.366617 2.513630 2.961044 14 C 3.052023 3.892685 2.901510 3.675160 2.897477 15 H 3.310322 3.962928 3.548829 4.315454 3.757092 16 H 3.879816 4.821214 3.588035 4.388685 3.263207 6 7 8 9 10 6 C 0.000000 7 H 1.089553 0.000000 8 C 1.380287 2.145626 0.000000 9 H 2.157716 3.094966 1.085960 0.000000 10 H 2.147971 2.484877 1.082112 1.811108 0.000000 11 C 3.061504 3.909918 2.884823 2.867280 3.662683 12 H 3.864569 4.816988 3.527471 3.176405 4.325150 13 H 3.356034 4.030980 3.567168 3.745109 4.349594 14 C 2.709840 3.426466 2.109539 2.339196 2.564955 15 H 2.742613 3.123575 2.386840 3.005229 2.561112 16 H 3.380108 4.118134 2.364718 2.298783 2.549117 11 12 13 14 15 11 C 0.000000 12 H 1.082642 0.000000 13 H 1.082912 1.818763 0.000000 14 C 1.381774 2.148090 2.148754 0.000000 15 H 2.145587 3.084820 2.487215 1.083779 0.000000 16 H 2.149634 2.493299 3.082081 1.083228 1.818467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.279045 -0.673482 -0.289573 2 1 0 1.879587 -1.169546 -1.051781 3 6 0 0.417717 -1.407526 0.499037 4 1 0 0.329985 -2.479029 0.378269 5 1 0 0.088731 -1.055235 1.471346 6 6 0 1.243293 0.737201 -0.278973 7 1 0 1.818360 1.275704 -1.031594 8 6 0 0.341336 1.411973 0.518742 9 1 0 0.036200 1.024562 1.486272 10 1 0 0.204119 2.481074 0.423027 11 6 0 -1.448949 -0.719835 -0.237882 12 1 0 -1.958594 -1.262444 0.548216 13 1 0 -1.284889 -1.294647 -1.140862 14 6 0 -1.465474 0.661464 -0.270138 15 1 0 -1.299511 1.191807 -1.200605 16 1 0 -2.015797 1.228985 0.470435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010746 3.8613071 2.4532724 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0266688616 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999142 0.003055 -0.000613 0.041296 Ang= 4.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112904236005 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0054 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 0.000112707 0.000077505 -0.000061179 2 1 0.000037647 -0.000011874 -0.000007685 3 6 0.000002304 -0.000026360 0.000192015 4 1 0.000038465 0.000004943 0.000061832 5 1 -0.000330872 -0.000037491 0.000194107 6 6 0.000252972 -0.000069227 0.000202838 7 1 0.000020162 0.000024118 -0.000013518 8 6 -0.000320474 -0.000031601 -0.000014547 9 1 0.000317725 -0.000042634 -0.000224028 10 1 0.000088800 0.000110742 -0.000159853 11 6 -0.000095261 -0.000099814 -0.000221126 12 1 0.000098631 0.000085841 -0.000104398 13 1 -0.000010700 -0.000130670 -0.000167355 14 6 0.000321920 0.000144187 -0.000014051 15 1 -0.000073092 -0.000080652 0.000183616 16 1 -0.000460933 0.000082985 0.000153332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460933 RMS 0.000157014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380715 RMS 0.000120613 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08384 0.00118 0.00742 0.00920 0.01002 Eigenvalues --- 0.01549 0.01696 0.01956 0.02239 0.02259 Eigenvalues --- 0.02482 0.02859 0.03028 0.03819 0.03910 Eigenvalues --- 0.04070 0.04203 0.04817 0.04902 0.05531 Eigenvalues --- 0.05624 0.05846 0.06681 0.07603 0.10514 Eigenvalues --- 0.10937 0.11027 0.12887 0.25711 0.25800 Eigenvalues --- 0.25855 0.25972 0.26668 0.27191 0.27305 Eigenvalues --- 0.27563 0.27846 0.27969 0.44114 0.55936 Eigenvalues --- 0.56582 0.64879 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 0.60739 0.59647 0.16063 -0.15391 0.14301 D20 R14 D2 D23 R3 1 -0.14136 -0.13547 0.13284 -0.13050 0.12829 RFO step: Lambda0=6.710051332D-08 Lambda=-1.62969132D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03390208 RMS(Int)= 0.00064293 Iteration 2 RMS(Cart)= 0.00080113 RMS(Int)= 0.00022566 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00002 0.00000 -0.00035 -0.00035 2.05909 R2 2.60660 -0.00009 0.00000 0.00108 0.00113 2.60773 R3 2.66673 0.00001 0.00000 -0.00026 -0.00008 2.66665 R4 2.04440 0.00000 0.00000 0.00040 0.00040 2.04480 R5 2.05079 0.00009 0.00000 0.00108 0.00108 2.05187 R6 4.00890 0.00024 0.00000 -0.01462 -0.01470 3.99420 R7 2.05896 -0.00001 0.00000 0.00040 0.00040 2.05935 R8 2.60837 -0.00030 0.00000 -0.00247 -0.00234 2.60603 R9 2.05217 -0.00012 0.00000 -0.00151 -0.00151 2.05066 R10 2.04489 -0.00009 0.00000 -0.00080 -0.00080 2.04409 R11 3.98645 -0.00038 0.00000 0.01145 0.01140 3.99786 R12 2.04590 0.00002 0.00000 0.00057 0.00057 2.04647 R13 2.04641 0.00007 0.00000 0.00155 0.00155 2.04796 R14 2.61118 -0.00016 0.00000 -0.00013 -0.00031 2.61087 R15 2.04805 -0.00011 0.00000 -0.00164 -0.00164 2.04641 R16 2.04700 -0.00017 0.00000 -0.00175 -0.00175 2.04526 A1 2.09639 -0.00002 0.00000 0.00027 0.00038 2.09677 A2 2.06490 -0.00004 0.00000 0.00010 0.00019 2.06508 A3 2.10815 0.00006 0.00000 -0.00094 -0.00116 2.10699 A4 2.11051 0.00004 0.00000 0.00027 0.00028 2.11080 A5 2.12796 -0.00007 0.00000 -0.00456 -0.00457 2.12339 A6 1.75010 -0.00023 0.00000 -0.01407 -0.01452 1.73558 A7 1.97899 -0.00001 0.00000 -0.00071 -0.00077 1.97822 A8 1.78332 0.00003 0.00000 -0.00648 -0.00624 1.77709 A9 1.51001 0.00034 0.00000 0.03572 0.03579 1.54580 A10 2.06634 -0.00003 0.00000 -0.00172 -0.00167 2.06467 A11 2.10550 0.00005 0.00000 0.00234 0.00220 2.10771 A12 2.09727 -0.00003 0.00000 -0.00060 -0.00053 2.09674 A13 2.12247 0.00008 0.00000 0.00526 0.00517 2.12764 A14 2.11149 0.00004 0.00000 -0.00020 -0.00014 2.11135 A15 1.74126 -0.00008 0.00000 0.00382 0.00342 1.74467 A16 1.97755 0.00000 0.00000 0.00231 0.00220 1.97975 A17 1.53639 -0.00017 0.00000 -0.02330 -0.02323 1.51315 A18 1.78217 -0.00006 0.00000 0.00027 0.00054 1.78271 A19 1.57032 0.00001 0.00000 -0.01123 -0.01081 1.55951 A20 1.55508 0.00018 0.00000 0.03187 0.03239 1.58746 A21 1.92057 -0.00012 0.00000 -0.00578 -0.00684 1.91373 A22 1.99405 0.00002 0.00000 -0.00157 -0.00157 1.99248 A23 2.10870 0.00003 0.00000 0.00246 0.00251 2.11121 A24 2.10943 -0.00007 0.00000 -0.00651 -0.00656 2.10287 A25 1.91418 0.00020 0.00000 0.00926 0.00823 1.92240 A26 1.58660 -0.00018 0.00000 -0.02467 -0.02424 1.56237 A27 1.56387 -0.00026 0.00000 -0.00812 -0.00764 1.55623 A28 2.10295 0.00003 0.00000 0.00492 0.00494 2.10789 A29 2.11047 0.00007 0.00000 0.00093 0.00099 2.11146 A30 1.99148 -0.00001 0.00000 0.00353 0.00326 1.99473 D1 0.00642 -0.00003 0.00000 0.00927 0.00922 0.01564 D2 2.74120 -0.00016 0.00000 -0.00570 -0.00561 2.73559 D3 -1.93100 0.00009 0.00000 0.02721 0.02704 -1.90396 D4 2.96763 -0.00001 0.00000 0.00555 0.00538 2.97301 D5 -0.58078 -0.00014 0.00000 -0.00943 -0.00945 -0.59023 D6 1.03020 0.00011 0.00000 0.02348 0.02321 1.05341 D7 -0.00177 -0.00006 0.00000 -0.00678 -0.00680 -0.00857 D8 2.96068 -0.00010 0.00000 -0.00675 -0.00688 2.95380 D9 -2.96616 -0.00008 0.00000 -0.00315 -0.00305 -2.96921 D10 -0.00370 -0.00012 0.00000 -0.00311 -0.00313 -0.00683 D11 -3.01328 -0.00007 0.00000 -0.06528 -0.06521 -3.07849 D12 1.27579 -0.00009 0.00000 -0.06367 -0.06346 1.21232 D13 -0.86588 -0.00007 0.00000 -0.06885 -0.06864 -0.93452 D14 1.08846 -0.00003 0.00000 -0.05767 -0.05777 1.03069 D15 -0.90566 -0.00005 0.00000 -0.05606 -0.05602 -0.96168 D16 -3.04732 -0.00003 0.00000 -0.06124 -0.06120 -3.10853 D17 -0.88700 -0.00009 0.00000 -0.06423 -0.06433 -0.95132 D18 -2.88111 -0.00011 0.00000 -0.06262 -0.06258 -2.94369 D19 1.26041 -0.00009 0.00000 -0.06780 -0.06776 1.19265 D20 0.58753 -0.00021 0.00000 -0.00884 -0.00883 0.57871 D21 -2.97839 0.00013 0.00000 0.01249 0.01267 -2.96572 D22 -1.04825 0.00002 0.00000 0.01545 0.01570 -1.03255 D23 -2.73637 -0.00025 0.00000 -0.00891 -0.00902 -2.74539 D24 -0.01910 0.00009 0.00000 0.01242 0.01248 -0.00662 D25 1.91103 -0.00002 0.00000 0.01538 0.01551 1.92654 D26 0.94954 -0.00005 0.00000 -0.06349 -0.06355 0.88600 D27 -1.19712 -0.00005 0.00000 -0.06041 -0.06038 -1.25751 D28 3.09464 -0.00004 0.00000 -0.06383 -0.06389 3.03075 D29 -1.17540 -0.00009 0.00000 -0.06487 -0.06490 -1.24029 D30 2.96112 -0.00010 0.00000 -0.06179 -0.06173 2.89939 D31 0.96970 -0.00008 0.00000 -0.06521 -0.06524 0.90446 D32 3.12821 -0.00006 0.00000 -0.06214 -0.06220 3.06602 D33 0.98155 -0.00006 0.00000 -0.05906 -0.05903 0.92252 D34 -1.00987 -0.00005 0.00000 -0.06249 -0.06254 -1.07242 D35 -0.04793 0.00009 0.00000 0.07496 0.07502 0.02710 D36 1.75495 0.00001 0.00000 0.05260 0.05247 1.80743 D37 -1.82579 0.00024 0.00000 0.07841 0.07855 -1.74724 D38 1.74163 0.00003 0.00000 0.05795 0.05787 1.79950 D39 -2.73867 -0.00004 0.00000 0.03559 0.03531 -2.70336 D40 -0.03623 0.00019 0.00000 0.06140 0.06139 0.02516 D41 -1.81854 -0.00002 0.00000 0.04181 0.04201 -1.77653 D42 -0.01566 -0.00010 0.00000 0.01944 0.01946 0.00380 D43 2.68678 0.00013 0.00000 0.04526 0.04554 2.73232 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.117394 0.001800 NO RMS Displacement 0.033888 0.001200 NO Predicted change in Energy=-8.987113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266510 0.734798 -0.266403 2 1 0 -1.842716 1.262300 -1.026014 3 6 0 -0.371459 1.423420 0.526660 4 1 0 -0.239137 2.491813 0.417653 5 1 0 -0.066572 1.049143 1.499248 6 6 0 -1.293046 -0.676083 -0.265759 7 1 0 -1.895379 -1.181777 -1.020114 8 6 0 -0.420072 -1.397627 0.521050 9 1 0 -0.083890 -1.034085 1.486657 10 1 0 -0.324078 -2.469058 0.407623 11 6 0 1.440075 0.679452 -0.268533 12 1 0 1.985153 1.242731 0.478713 13 1 0 1.274733 1.216199 -1.195378 14 6 0 1.424646 -0.701892 -0.246168 15 1 0 1.251094 -1.268792 -1.152371 16 1 0 1.937696 -1.252198 0.531859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089624 0.000000 3 C 1.379951 2.145077 0.000000 4 H 2.147214 2.483413 1.082060 0.000000 5 H 2.157820 3.094684 1.085803 1.811332 0.000000 6 C 1.411131 2.153475 2.425936 3.407835 2.756064 7 H 2.153327 2.444652 3.391444 4.278501 3.829976 8 C 2.425650 3.390065 2.821472 3.895019 2.658668 9 H 2.756947 3.831497 2.653982 3.687659 2.083338 10 H 3.406932 4.276051 3.894586 4.961608 3.692654 11 C 2.707152 3.419095 2.113641 2.564227 2.351958 12 H 3.374389 4.113048 2.364015 2.551744 2.299683 13 H 2.748211 3.122387 2.391298 2.553598 3.014634 14 C 3.050706 3.891255 2.887942 3.661773 2.887270 15 H 3.337311 3.999257 3.563682 4.339115 3.760339 16 H 3.853870 4.800124 3.534283 4.332351 3.201422 6 7 8 9 10 6 C 0.000000 7 H 1.089762 0.000000 8 C 1.379050 2.144366 0.000000 9 H 2.158978 3.096321 1.085163 0.000000 10 H 2.146416 2.482843 1.081686 1.811395 0.000000 11 C 3.050808 3.892852 2.897903 2.887797 3.671857 12 H 3.870745 4.814898 3.571889 3.237404 4.372068 13 H 3.322411 3.978771 3.556765 3.755389 4.325151 14 C 2.717885 3.442651 2.115574 2.321361 2.570672 15 H 2.758629 3.150453 2.368487 2.966773 2.520990 16 H 3.377247 4.135945 2.362273 2.246336 2.571344 11 12 13 14 15 11 C 0.000000 12 H 1.082945 0.000000 13 H 1.083734 1.818785 0.000000 14 C 1.381610 2.149692 2.145355 0.000000 15 H 2.147682 3.083346 2.485475 1.082913 0.000000 16 H 2.149307 2.495946 3.084777 1.082304 1.818881 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.239437 -0.733963 -0.284964 2 1 0 1.805596 -1.266954 -1.048289 3 6 0 0.347150 -1.414986 0.517717 4 1 0 0.207197 -2.482796 0.412598 5 1 0 0.053221 -1.036388 1.492005 6 6 0 1.274792 0.676721 -0.288140 7 1 0 1.873577 1.176752 -1.049066 8 6 0 0.413335 1.405678 0.504509 9 1 0 0.083442 1.046653 1.473967 10 1 0 0.323038 2.477405 0.389211 11 6 0 -1.466663 -0.661653 -0.263340 12 1 0 -2.008618 -1.219645 0.490118 13 1 0 -1.312881 -1.201730 -1.190242 14 6 0 -1.442406 0.719617 -0.244622 15 1 0 -1.273337 1.283163 -1.153761 16 1 0 -1.945108 1.275062 0.536502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3940564 3.8740306 2.4596640 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0741936109 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.001082 -0.000758 0.022150 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112909186759 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0054 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 -0.000148350 0.000146081 0.000160295 2 1 -0.000085365 0.000018861 0.000037596 3 6 -0.000210630 0.000150210 -0.000428533 4 1 -0.000001563 -0.000020384 0.000017866 5 1 0.000644312 -0.000125550 -0.000503033 6 6 -0.000444382 0.000065906 -0.000290666 7 1 0.000031417 -0.000024964 -0.000033751 8 6 0.000020577 0.000043377 0.000189428 9 1 -0.000472566 -0.000055714 0.000429925 10 1 -0.000127955 -0.000156769 0.000128972 11 6 0.000251660 -0.000138222 0.000350795 12 1 -0.000182193 -0.000062783 0.000065358 13 1 -0.000238165 0.000113487 0.000318010 14 6 -0.000036270 -0.000011576 -0.000030807 15 1 0.000237653 0.000050151 -0.000285635 16 1 0.000761821 0.000007891 -0.000125820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761821 RMS 0.000248592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039823 RMS 0.000242475 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08696 0.00141 0.00765 0.00923 0.01036 Eigenvalues --- 0.01585 0.01696 0.01981 0.02254 0.02365 Eigenvalues --- 0.02557 0.02864 0.03033 0.03881 0.03913 Eigenvalues --- 0.04137 0.04219 0.04817 0.04905 0.05534 Eigenvalues --- 0.05741 0.05876 0.06714 0.07940 0.10535 Eigenvalues --- 0.10957 0.11034 0.12891 0.25712 0.25803 Eigenvalues --- 0.25855 0.25972 0.26668 0.27192 0.27305 Eigenvalues --- 0.27563 0.27846 0.27987 0.44171 0.55966 Eigenvalues --- 0.56588 0.64901 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.60251 0.60169 0.16111 -0.15273 -0.14256 D5 R14 D23 R3 D2 1 0.13844 -0.13687 -0.13310 0.12962 0.12798 RFO step: Lambda0=4.839830127D-07 Lambda=-1.01963031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01064889 RMS(Int)= 0.00006388 Iteration 2 RMS(Cart)= 0.00007670 RMS(Int)= 0.00002473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00003 0.00000 0.00002 0.00002 2.05911 R2 2.60773 -0.00002 0.00000 -0.00022 -0.00022 2.60751 R3 2.66665 0.00007 0.00000 -0.00012 -0.00010 2.66655 R4 2.04480 -0.00002 0.00000 -0.00026 -0.00026 2.04454 R5 2.05187 -0.00023 0.00000 -0.00043 -0.00043 2.05144 R6 3.99420 -0.00041 0.00000 -0.00169 -0.00171 3.99250 R7 2.05935 0.00002 0.00000 -0.00015 -0.00015 2.05920 R8 2.60603 0.00052 0.00000 0.00133 0.00134 2.60737 R9 2.05066 0.00022 0.00000 0.00070 0.00070 2.05136 R10 2.04409 0.00013 0.00000 0.00043 0.00043 2.04452 R11 3.99786 0.00104 0.00000 0.00165 0.00165 3.99951 R12 2.04647 -0.00008 0.00000 -0.00022 -0.00022 2.04625 R13 2.04796 -0.00018 0.00000 -0.00070 -0.00070 2.04726 R14 2.61087 0.00001 0.00000 0.00038 0.00037 2.61123 R15 2.04641 0.00017 0.00000 0.00072 0.00072 2.04713 R16 2.04526 0.00027 0.00000 0.00092 0.00092 2.04618 A1 2.09677 0.00004 0.00000 0.00017 0.00019 2.09696 A2 2.06508 0.00010 0.00000 0.00056 0.00058 2.06566 A3 2.10699 -0.00016 0.00000 -0.00049 -0.00053 2.10645 A4 2.11080 -0.00007 0.00000 0.00047 0.00044 2.11123 A5 2.12339 0.00013 0.00000 0.00145 0.00147 2.12485 A6 1.73558 0.00047 0.00000 0.00950 0.00945 1.74503 A7 1.97822 0.00005 0.00000 0.00046 0.00046 1.97868 A8 1.77709 -0.00005 0.00000 0.00484 0.00484 1.78193 A9 1.54580 -0.00077 0.00000 -0.02174 -0.02172 1.52408 A10 2.06467 0.00004 0.00000 0.00064 0.00066 2.06533 A11 2.10771 -0.00009 0.00000 -0.00055 -0.00059 2.10712 A12 2.09674 0.00006 0.00000 0.00000 0.00001 2.09676 A13 2.12764 -0.00011 0.00000 -0.00203 -0.00207 2.12558 A14 2.11135 -0.00005 0.00000 -0.00041 -0.00040 2.11095 A15 1.74467 0.00018 0.00000 0.00046 0.00042 1.74509 A16 1.97975 -0.00002 0.00000 -0.00113 -0.00115 1.97860 A17 1.51315 0.00028 0.00000 0.01109 0.01111 1.52427 A18 1.78271 0.00002 0.00000 -0.00191 -0.00189 1.78082 A19 1.55951 -0.00011 0.00000 0.00391 0.00395 1.56345 A20 1.58746 -0.00045 0.00000 -0.01445 -0.01440 1.57307 A21 1.91373 0.00038 0.00000 0.00462 0.00454 1.91827 A22 1.99248 -0.00002 0.00000 0.00068 0.00068 1.99317 A23 2.11121 -0.00006 0.00000 -0.00098 -0.00098 2.11023 A24 2.10287 0.00013 0.00000 0.00253 0.00252 2.10539 A25 1.92240 -0.00051 0.00000 -0.00486 -0.00493 1.91747 A26 1.56237 0.00035 0.00000 0.00782 0.00786 1.57022 A27 1.55623 0.00055 0.00000 0.00923 0.00927 1.56550 A28 2.10789 -0.00004 0.00000 -0.00173 -0.00174 2.10615 A29 2.11146 -0.00014 0.00000 -0.00163 -0.00162 2.10984 A30 1.99473 0.00005 0.00000 -0.00119 -0.00126 1.99347 D1 0.01564 0.00005 0.00000 -0.00187 -0.00187 0.01377 D2 2.73559 0.00039 0.00000 0.00500 0.00501 2.74060 D3 -1.90396 -0.00020 0.00000 -0.01465 -0.01467 -1.91862 D4 2.97301 -0.00002 0.00000 -0.00033 -0.00033 2.97267 D5 -0.59023 0.00032 0.00000 0.00654 0.00655 -0.58368 D6 1.05341 -0.00026 0.00000 -0.01311 -0.01313 1.04028 D7 -0.00857 0.00017 0.00000 0.00993 0.00993 0.00136 D8 2.95380 0.00023 0.00000 0.01052 0.01050 2.96431 D9 -2.96921 0.00024 0.00000 0.00846 0.00845 -2.96076 D10 -0.00683 0.00030 0.00000 0.00904 0.00903 0.00219 D11 -3.07849 0.00004 0.00000 0.01914 0.01917 -3.05932 D12 1.21232 0.00007 0.00000 0.01834 0.01838 1.23071 D13 -0.93452 0.00002 0.00000 0.02072 0.02078 -0.91374 D14 1.03069 -0.00004 0.00000 0.01346 0.01343 1.04412 D15 -0.96168 -0.00002 0.00000 0.01265 0.01264 -0.94904 D16 -3.10853 -0.00007 0.00000 0.01504 0.01504 -3.09349 D17 -0.95132 0.00008 0.00000 0.01740 0.01738 -0.93395 D18 -2.94369 0.00010 0.00000 0.01659 0.01658 -2.92711 D19 1.19265 0.00005 0.00000 0.01898 0.01899 1.21163 D20 0.57871 0.00037 0.00000 0.00615 0.00614 0.58485 D21 -2.96572 -0.00018 0.00000 -0.00478 -0.00477 -2.97049 D22 -1.03255 -0.00005 0.00000 -0.00699 -0.00698 -1.03954 D23 -2.74539 0.00043 0.00000 0.00681 0.00679 -2.73860 D24 -0.00662 -0.00012 0.00000 -0.00413 -0.00412 -0.01075 D25 1.92654 0.00001 0.00000 -0.00633 -0.00633 1.92021 D26 0.88600 0.00001 0.00000 0.01682 0.01681 0.90280 D27 -1.25751 0.00002 0.00000 0.01643 0.01645 -1.24106 D28 3.03075 -0.00002 0.00000 0.01792 0.01790 3.04865 D29 -1.24029 0.00007 0.00000 0.01697 0.01695 -1.22334 D30 2.89939 0.00008 0.00000 0.01658 0.01659 2.91598 D31 0.90446 0.00004 0.00000 0.01807 0.01804 0.92250 D32 3.06602 0.00003 0.00000 0.01586 0.01585 3.08186 D33 0.92252 0.00004 0.00000 0.01547 0.01549 0.93801 D34 -1.07242 0.00000 0.00000 0.01696 0.01694 -1.05547 D35 0.02710 -0.00010 0.00000 -0.02076 -0.02076 0.00634 D36 1.80743 -0.00002 0.00000 -0.01505 -0.01506 1.79236 D37 -1.74724 -0.00038 0.00000 -0.02832 -0.02831 -1.77554 D38 1.79950 -0.00001 0.00000 -0.01312 -0.01313 1.78637 D39 -2.70336 0.00008 0.00000 -0.00741 -0.00743 -2.71079 D40 0.02516 -0.00029 0.00000 -0.02068 -0.02068 0.00449 D41 -1.77653 0.00014 0.00000 -0.00694 -0.00692 -1.78345 D42 0.00380 0.00022 0.00000 -0.00123 -0.00123 0.00258 D43 2.73232 -0.00014 0.00000 -0.01450 -0.01447 2.71785 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.035452 0.001800 NO RMS Displacement 0.010649 0.001200 NO Predicted change in Energy=-5.123293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271879 0.734008 -0.268410 2 1 0 -1.856128 1.259157 -1.023510 3 6 0 -0.372915 1.425856 0.517184 4 1 0 -0.243630 2.494266 0.406060 5 1 0 -0.054518 1.051959 1.485327 6 6 0 -1.294191 -0.676889 -0.265360 7 1 0 -1.893905 -1.186286 -1.019194 8 6 0 -0.419639 -1.394127 0.524871 9 1 0 -0.091865 -1.028014 1.492811 10 1 0 -0.323253 -2.466280 0.416549 11 6 0 1.443816 0.676946 -0.258883 12 1 0 1.985914 1.230635 0.497473 13 1 0 1.279861 1.225408 -1.178657 14 6 0 1.425168 -0.704705 -0.250205 15 1 0 1.248752 -1.260754 -1.163010 16 1 0 1.948951 -1.262834 0.515679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.379837 2.145099 0.000000 4 H 2.147258 2.483811 1.081925 0.000000 5 H 2.158392 3.095641 1.085577 1.811306 0.000000 6 C 1.411077 2.153797 2.425420 3.407449 2.755106 7 H 2.153629 2.445738 3.390745 4.277992 3.829584 8 C 2.425813 3.391298 2.820381 3.894188 2.653136 9 H 2.756639 3.830881 2.655620 3.689244 2.080322 10 H 3.407477 4.278125 3.893754 4.961196 3.686802 11 C 2.716312 3.437042 2.112738 2.567543 2.329787 12 H 3.383258 4.132251 2.366976 2.564369 2.274015 13 H 2.753434 3.140006 2.376494 2.538179 2.984536 14 C 3.056843 3.901494 2.891588 3.667286 2.878786 15 H 3.336610 4.001212 3.559597 4.334670 3.749779 16 H 3.869873 4.817486 3.552481 4.351463 3.211288 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379760 2.144946 0.000000 9 H 2.158713 3.095573 1.085534 0.000000 10 H 2.147007 2.483282 1.081912 1.811212 0.000000 11 C 3.054439 3.897446 2.894146 2.886805 3.668598 12 H 3.870356 4.816096 3.560451 3.226354 4.359585 13 H 3.328451 3.989296 3.557003 3.754502 4.329343 14 C 2.719543 3.440859 2.116449 2.333243 2.569958 15 H 2.759209 3.146827 2.377027 2.984093 2.533673 16 H 3.386934 4.138748 2.372243 2.274831 2.573134 11 12 13 14 15 11 C 0.000000 12 H 1.082828 0.000000 13 H 1.083363 1.818777 0.000000 14 C 1.381804 2.149186 2.146735 0.000000 15 H 2.147132 3.083445 2.486406 1.083294 0.000000 16 H 2.148919 2.493810 3.083797 1.082790 1.818868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.258427 -0.710351 -0.283579 2 1 0 1.844023 -1.230937 -1.040792 3 6 0 0.373314 -1.410419 0.510417 4 1 0 0.256435 -2.480719 0.403828 5 1 0 0.056828 -1.037063 1.479395 6 6 0 1.263409 0.700715 -0.285513 7 1 0 1.851757 1.214785 -1.045110 8 6 0 0.385411 1.409935 0.508126 9 1 0 0.068648 1.043226 1.479501 10 1 0 0.275127 2.480437 0.396783 11 6 0 -1.457641 -0.686589 -0.255960 12 1 0 -1.987817 -1.244231 0.505922 13 1 0 -1.293112 -1.236221 -1.174932 14 6 0 -1.455924 0.695209 -0.252142 15 1 0 -1.292471 1.250175 -1.168015 16 1 0 -1.981393 1.249553 0.515334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004845 3.8648248 2.4548197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0440664202 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000099 0.000671 -0.009184 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861595361 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0054 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 0.000061713 -0.000030376 -0.000028213 2 1 -0.000013067 0.000002388 0.000006183 3 6 -0.000012178 -0.000010936 0.000067093 4 1 0.000000172 -0.000000013 -0.000018649 5 1 -0.000086739 0.000048795 0.000097940 6 6 0.000060502 -0.000032496 0.000013387 7 1 0.000002087 -0.000005286 -0.000003747 8 6 0.000047270 -0.000011486 -0.000017496 9 1 0.000007458 0.000029322 -0.000037962 10 1 -0.000000568 -0.000000716 0.000016361 11 6 0.000022984 -0.000016500 -0.000073498 12 1 0.000023562 -0.000014316 0.000007962 13 1 0.000060510 0.000007457 -0.000033292 14 6 -0.000106169 0.000036543 0.000006587 15 1 -0.000028253 0.000015649 0.000017584 16 1 -0.000039285 -0.000018029 -0.000020241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106169 RMS 0.000037839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136151 RMS 0.000035710 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09970 0.00046 0.00783 0.00925 0.01036 Eigenvalues --- 0.01594 0.01696 0.01989 0.02255 0.02401 Eigenvalues --- 0.02626 0.02873 0.03043 0.03884 0.03944 Eigenvalues --- 0.04197 0.04281 0.04818 0.04909 0.05535 Eigenvalues --- 0.05800 0.05944 0.06886 0.08082 0.10567 Eigenvalues --- 0.10985 0.11074 0.12896 0.25713 0.25806 Eigenvalues --- 0.25855 0.25972 0.26669 0.27192 0.27305 Eigenvalues --- 0.27567 0.27846 0.27993 0.44400 0.55976 Eigenvalues --- 0.56595 0.64952 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 R14 1 0.59999 0.59517 0.16046 -0.15281 -0.14666 D20 D5 R3 D23 D2 1 -0.14089 0.14009 0.13792 -0.13207 0.13012 RFO step: Lambda0=6.434707003D-10 Lambda=-1.05871068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01498725 RMS(Int)= 0.00011745 Iteration 2 RMS(Cart)= 0.00014536 RMS(Int)= 0.00003877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 0.00000 0.00026 0.00026 2.05937 R2 2.60751 0.00001 0.00000 -0.00058 -0.00057 2.60695 R3 2.66655 0.00001 0.00000 0.00006 0.00008 2.66663 R4 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 R5 2.05144 0.00005 0.00000 -0.00016 -0.00016 2.05128 R6 3.99250 0.00009 0.00000 0.01296 0.01296 4.00546 R7 2.05920 0.00000 0.00000 -0.00010 -0.00010 2.05911 R8 2.60737 -0.00007 0.00000 0.00013 0.00013 2.60750 R9 2.05136 -0.00002 0.00000 0.00021 0.00021 2.05157 R10 2.04452 0.00000 0.00000 0.00008 0.00008 2.04460 R11 3.99951 -0.00011 0.00000 -0.01235 -0.01236 3.98715 R12 2.04625 0.00001 0.00000 -0.00021 -0.00021 2.04604 R13 2.04726 0.00002 0.00000 -0.00028 -0.00028 2.04698 R14 2.61123 -0.00002 0.00000 -0.00019 -0.00021 2.61102 R15 2.04713 -0.00002 0.00000 0.00033 0.00033 2.04746 R16 2.04618 -0.00002 0.00000 0.00009 0.00009 2.04627 A1 2.09696 -0.00001 0.00000 -0.00052 -0.00052 2.09644 A2 2.06566 -0.00002 0.00000 -0.00082 -0.00083 2.06483 A3 2.10645 0.00004 0.00000 0.00164 0.00165 2.10810 A4 2.11123 0.00002 0.00000 -0.00060 -0.00061 2.11063 A5 2.12485 -0.00001 0.00000 0.00156 0.00157 2.12642 A6 1.74503 -0.00010 0.00000 -0.00152 -0.00159 1.74345 A7 1.97868 -0.00002 0.00000 -0.00026 -0.00026 1.97842 A8 1.78193 0.00001 0.00000 -0.00125 -0.00120 1.78073 A9 1.52408 0.00014 0.00000 0.00130 0.00129 1.52537 A10 2.06533 0.00000 0.00000 0.00042 0.00042 2.06575 A11 2.10712 0.00002 0.00000 -0.00089 -0.00091 2.10621 A12 2.09676 -0.00002 0.00000 0.00026 0.00027 2.09703 A13 2.12558 0.00000 0.00000 -0.00135 -0.00135 2.12423 A14 2.11095 0.00001 0.00000 0.00068 0.00069 2.11164 A15 1.74509 -0.00007 0.00000 -0.00480 -0.00488 1.74021 A16 1.97860 0.00000 0.00000 -0.00018 -0.00019 1.97841 A17 1.52427 0.00002 0.00000 0.00600 0.00600 1.53027 A18 1.78082 0.00003 0.00000 0.00141 0.00148 1.78230 A19 1.56345 0.00003 0.00000 0.00384 0.00392 1.56737 A20 1.57307 0.00006 0.00000 -0.00687 -0.00680 1.56626 A21 1.91827 -0.00006 0.00000 -0.00040 -0.00057 1.91770 A22 1.99317 0.00000 0.00000 0.00039 0.00039 1.99356 A23 2.11023 0.00000 0.00000 -0.00075 -0.00075 2.10948 A24 2.10539 -0.00001 0.00000 0.00174 0.00175 2.10714 A25 1.91747 0.00010 0.00000 0.00094 0.00076 1.91823 A26 1.57022 -0.00005 0.00000 0.00813 0.00822 1.57844 A27 1.56550 -0.00006 0.00000 -0.00545 -0.00538 1.56013 A28 2.10615 0.00000 0.00000 -0.00174 -0.00174 2.10441 A29 2.10984 0.00000 0.00000 0.00115 0.00115 2.11099 A30 1.99347 0.00000 0.00000 -0.00092 -0.00092 1.99255 D1 0.01377 -0.00002 0.00000 -0.00620 -0.00621 0.00756 D2 2.74060 -0.00006 0.00000 -0.00425 -0.00423 2.73637 D3 -1.91862 0.00003 0.00000 -0.00332 -0.00336 -1.92198 D4 2.97267 0.00000 0.00000 -0.00433 -0.00437 2.96830 D5 -0.58368 -0.00004 0.00000 -0.00238 -0.00240 -0.58608 D6 1.04028 0.00005 0.00000 -0.00145 -0.00152 1.03876 D7 0.00136 -0.00001 0.00000 -0.00373 -0.00372 -0.00237 D8 2.96431 -0.00001 0.00000 -0.00505 -0.00508 2.95923 D9 -2.96076 -0.00003 0.00000 -0.00559 -0.00555 -2.96631 D10 0.00219 -0.00003 0.00000 -0.00691 -0.00690 -0.00471 D11 -3.05932 0.00000 0.00000 0.02528 0.02527 -3.03405 D12 1.23071 0.00000 0.00000 0.02485 0.02485 1.25555 D13 -0.91374 0.00000 0.00000 0.02602 0.02600 -0.88774 D14 1.04412 0.00002 0.00000 0.02698 0.02696 1.07108 D15 -0.94904 0.00002 0.00000 0.02654 0.02654 -0.92250 D16 -3.09349 0.00002 0.00000 0.02771 0.02769 -3.06580 D17 -0.93395 0.00001 0.00000 0.02702 0.02701 -0.90694 D18 -2.92711 0.00001 0.00000 0.02658 0.02659 -2.90052 D19 1.21163 0.00001 0.00000 0.02775 0.02774 1.23937 D20 0.58485 -0.00003 0.00000 -0.00177 -0.00175 0.58310 D21 -2.97049 0.00001 0.00000 -0.00427 -0.00422 -2.97471 D22 -1.03954 -0.00001 0.00000 -0.00563 -0.00556 -1.04510 D23 -2.73860 -0.00004 0.00000 -0.00310 -0.00311 -2.74171 D24 -0.01075 0.00000 0.00000 -0.00560 -0.00559 -0.01633 D25 1.92021 -0.00001 0.00000 -0.00696 -0.00692 1.91328 D26 0.90280 0.00002 0.00000 0.02871 0.02872 0.93152 D27 -1.24106 0.00002 0.00000 0.02690 0.02688 -1.21418 D28 3.04865 0.00002 0.00000 0.02785 0.02786 3.07650 D29 -1.22334 0.00002 0.00000 0.02928 0.02930 -1.19405 D30 2.91598 0.00001 0.00000 0.02746 0.02746 2.94344 D31 0.92250 0.00002 0.00000 0.02842 0.02843 0.95094 D32 3.08186 0.00001 0.00000 0.02813 0.02814 3.11000 D33 0.93801 0.00001 0.00000 0.02631 0.02630 0.96431 D34 -1.05547 0.00001 0.00000 0.02727 0.02728 -1.02820 D35 0.00634 0.00000 0.00000 -0.03158 -0.03159 -0.02525 D36 1.79236 0.00001 0.00000 -0.02151 -0.02154 1.77082 D37 -1.77554 0.00001 0.00000 -0.02589 -0.02588 -1.80142 D38 1.78637 0.00000 0.00000 -0.02736 -0.02739 1.75898 D39 -2.71079 0.00001 0.00000 -0.01730 -0.01734 -2.72813 D40 0.00449 0.00001 0.00000 -0.02168 -0.02168 -0.01719 D41 -1.78345 -0.00002 0.00000 -0.02348 -0.02347 -1.80692 D42 0.00258 -0.00002 0.00000 -0.01342 -0.01342 -0.01084 D43 2.71785 -0.00002 0.00000 -0.01780 -0.01775 2.70010 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.050562 0.001800 NO RMS Displacement 0.014990 0.001200 NO Predicted change in Energy=-5.391477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270969 0.730565 -0.272245 2 1 0 -1.853560 1.249968 -1.032776 3 6 0 -0.378651 1.429952 0.513727 4 1 0 -0.249380 2.497334 0.393225 5 1 0 -0.065333 1.065716 1.487101 6 6 0 -1.290922 -0.680373 -0.261767 7 1 0 -1.889557 -1.195115 -1.012749 8 6 0 -0.413642 -1.390964 0.531562 9 1 0 -0.085042 -1.016454 1.496127 10 1 0 -0.317182 -2.464055 0.432598 11 6 0 1.448748 0.674713 -0.249763 12 1 0 1.988086 1.211460 0.520490 13 1 0 1.295814 1.239799 -1.161159 14 6 0 1.417709 -0.706580 -0.261837 15 1 0 1.229711 -1.245568 -1.182735 16 1 0 1.944710 -1.282052 0.488922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089770 0.000000 3 C 1.379537 2.144626 0.000000 4 H 2.146617 2.482498 1.081914 0.000000 5 H 2.158977 3.095397 1.085492 1.811068 0.000000 6 C 1.411119 2.153424 2.426335 3.407587 2.758520 7 H 2.153890 2.445430 3.391746 4.277981 3.832545 8 C 2.425284 3.390433 2.821189 3.894224 2.658881 9 H 2.754203 3.828795 2.652586 3.686476 2.082283 10 H 3.407655 4.278054 3.895336 4.962009 3.692518 11 C 2.720383 3.442276 2.119597 2.572745 2.337096 12 H 3.388381 4.143955 2.376811 2.583780 2.274226 13 H 2.763668 3.152006 2.375971 2.526881 2.982668 14 C 3.048685 3.888911 2.897098 3.670607 2.898142 15 H 3.314739 3.969477 3.552917 4.322115 3.761276 16 H 3.869185 4.811813 3.571216 4.371150 3.247868 6 7 8 9 10 6 C 0.000000 7 H 1.089632 0.000000 8 C 1.379829 2.145129 0.000000 9 H 2.158074 3.095586 1.085643 0.000000 10 H 2.147518 2.484271 1.081953 1.811224 0.000000 11 C 3.056500 3.901626 2.888942 2.874141 3.665513 12 H 3.865598 4.814409 3.541331 3.195829 4.339515 13 H 3.344723 4.012159 3.564893 3.749481 4.342851 14 C 2.708758 3.426448 2.109907 2.333392 2.565308 15 H 2.742484 3.124304 2.379194 2.992886 2.546937 16 H 3.375628 4.118759 2.361250 2.281424 2.552735 11 12 13 14 15 11 C 0.000000 12 H 1.082715 0.000000 13 H 1.083215 1.818788 0.000000 14 C 1.381694 2.148544 2.147564 0.000000 15 H 2.146135 3.084330 2.486340 1.083469 0.000000 16 H 2.149550 2.494089 3.082786 1.082838 1.818514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.266294 -0.691081 -0.289120 2 1 0 1.855907 -1.197998 -1.052658 3 6 0 0.397765 -1.410239 0.505609 4 1 0 0.294343 -2.480873 0.389058 5 1 0 0.082834 -1.051075 1.480346 6 6 0 1.250997 0.719940 -0.282701 7 1 0 1.830833 1.247268 -1.039677 8 6 0 0.362259 1.410710 0.515365 9 1 0 0.050479 1.030954 1.483456 10 1 0 0.238215 2.480755 0.414173 11 6 0 -1.453719 -0.703208 -0.245924 12 1 0 -1.973580 -1.250995 0.529928 13 1 0 -1.293619 -1.266987 -1.156899 14 6 0 -1.457363 0.678387 -0.262060 15 1 0 -1.289923 1.219181 -1.185863 16 1 0 -1.992883 1.242718 0.491124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962233 3.8698228 2.4574484 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0551258515 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000724 -0.000347 -0.006561 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112872743607 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0054 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 -0.000183974 0.000024902 -0.000020179 2 1 0.000040577 -0.000003041 -0.000028394 3 6 0.000129077 0.000014872 -0.000013012 4 1 0.000015157 0.000003941 0.000050500 5 1 0.000119806 -0.000115108 -0.000178659 6 6 -0.000191649 0.000123519 -0.000025429 7 1 -0.000024342 0.000008904 0.000016902 8 6 0.000001876 0.000026863 0.000021882 9 1 0.000014686 -0.000060088 0.000061529 10 1 -0.000011309 -0.000001641 -0.000049569 11 6 -0.000126352 0.000104761 0.000103772 12 1 -0.000022890 0.000049330 -0.000045566 13 1 -0.000119073 -0.000050100 0.000038894 14 6 0.000196134 -0.000135562 0.000031682 15 1 0.000118559 -0.000043398 -0.000042255 16 1 0.000043716 0.000051845 0.000077901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196134 RMS 0.000082775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240732 RMS 0.000074228 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09049 0.00159 0.00782 0.00925 0.01038 Eigenvalues --- 0.01593 0.01697 0.01989 0.02255 0.02408 Eigenvalues --- 0.02634 0.02873 0.03040 0.03888 0.03940 Eigenvalues --- 0.04203 0.04311 0.04817 0.04909 0.05536 Eigenvalues --- 0.05796 0.05945 0.06710 0.08132 0.10587 Eigenvalues --- 0.10961 0.11043 0.12895 0.25712 0.25806 Eigenvalues --- 0.25855 0.25972 0.26668 0.27192 0.27305 Eigenvalues --- 0.27564 0.27846 0.27998 0.43971 0.55979 Eigenvalues --- 0.56588 0.64850 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D5 1 0.60132 0.59623 0.16338 -0.15244 0.14219 R14 D20 R3 D2 D23 1 -0.14044 -0.13962 0.13295 0.13262 -0.13125 RFO step: Lambda0=3.608205527D-08 Lambda=-2.49608513D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176613 RMS(Int)= 0.00007308 Iteration 2 RMS(Cart)= 0.00009045 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 0.00000 -0.00019 -0.00019 2.05918 R2 2.60695 0.00005 0.00000 0.00041 0.00042 2.60737 R3 2.66663 -0.00006 0.00000 -0.00004 -0.00002 2.66660 R4 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R5 2.05128 -0.00009 0.00000 0.00013 0.00013 2.05141 R6 4.00546 -0.00018 0.00000 -0.00913 -0.00913 3.99633 R7 2.05911 0.00000 0.00000 0.00007 0.00007 2.05918 R8 2.60750 0.00021 0.00000 -0.00012 -0.00012 2.60738 R9 2.05157 0.00004 0.00000 -0.00016 -0.00016 2.05140 R10 2.04460 0.00001 0.00000 -0.00006 -0.00006 2.04454 R11 3.98715 0.00018 0.00000 0.00910 0.00910 3.99625 R12 2.04604 -0.00002 0.00000 0.00016 0.00016 2.04619 R13 2.04698 -0.00004 0.00000 0.00022 0.00022 2.04720 R14 2.61102 0.00008 0.00000 0.00013 0.00012 2.61114 R15 2.04746 0.00004 0.00000 -0.00026 -0.00026 2.04720 R16 2.04627 0.00005 0.00000 -0.00008 -0.00008 2.04619 A1 2.09644 0.00004 0.00000 0.00041 0.00041 2.09685 A2 2.06483 0.00005 0.00000 0.00062 0.00062 2.06545 A3 2.10810 -0.00010 0.00000 -0.00124 -0.00124 2.10687 A4 2.11063 -0.00004 0.00000 0.00049 0.00049 2.11112 A5 2.12642 0.00002 0.00000 -0.00122 -0.00122 2.12521 A6 1.74345 0.00022 0.00000 0.00054 0.00050 1.74394 A7 1.97842 0.00004 0.00000 0.00019 0.00019 1.97861 A8 1.78073 -0.00004 0.00000 0.00057 0.00060 1.78133 A9 1.52537 -0.00024 0.00000 0.00014 0.00014 1.52551 A10 2.06575 0.00001 0.00000 -0.00030 -0.00030 2.06545 A11 2.10621 -0.00006 0.00000 0.00065 0.00064 2.10685 A12 2.09703 0.00004 0.00000 -0.00018 -0.00018 2.09685 A13 2.12423 -0.00001 0.00000 0.00097 0.00098 2.12521 A14 2.11164 -0.00002 0.00000 -0.00052 -0.00051 2.11113 A15 1.74021 0.00020 0.00000 0.00377 0.00372 1.74393 A16 1.97841 0.00000 0.00000 0.00020 0.00019 1.97861 A17 1.53027 -0.00008 0.00000 -0.00486 -0.00486 1.52541 A18 1.78230 -0.00006 0.00000 -0.00092 -0.00089 1.78142 A19 1.56737 -0.00008 0.00000 -0.00344 -0.00339 1.56398 A20 1.56626 -0.00008 0.00000 0.00582 0.00587 1.57213 A21 1.91770 0.00012 0.00000 0.00028 0.00018 1.91788 A22 1.99356 0.00000 0.00000 -0.00031 -0.00031 1.99325 A23 2.10948 0.00000 0.00000 0.00064 0.00064 2.11012 A24 2.10714 0.00001 0.00000 -0.00140 -0.00140 2.10574 A25 1.91823 -0.00021 0.00000 -0.00018 -0.00029 1.91793 A26 1.57844 0.00012 0.00000 -0.00638 -0.00633 1.57211 A27 1.56013 0.00012 0.00000 0.00382 0.00387 1.56400 A28 2.10441 0.00000 0.00000 0.00133 0.00133 2.10573 A29 2.11099 -0.00001 0.00000 -0.00086 -0.00085 2.11014 A30 1.99255 0.00001 0.00000 0.00067 0.00067 1.99322 D1 0.00756 0.00004 0.00000 0.00456 0.00456 0.01212 D2 2.73637 0.00010 0.00000 0.00303 0.00304 2.73940 D3 -1.92198 -0.00005 0.00000 0.00328 0.00326 -1.91872 D4 2.96830 0.00000 0.00000 0.00331 0.00328 2.97159 D5 -0.58608 0.00006 0.00000 0.00177 0.00176 -0.58431 D6 1.03876 -0.00009 0.00000 0.00203 0.00199 1.04075 D7 -0.00237 -0.00001 0.00000 0.00237 0.00237 0.00001 D8 2.95923 -0.00001 0.00000 0.00341 0.00339 2.96262 D9 -2.96631 0.00003 0.00000 0.00362 0.00364 -2.96267 D10 -0.00471 0.00003 0.00000 0.00466 0.00466 -0.00005 D11 -3.03405 -0.00003 0.00000 -0.02030 -0.02030 -3.05435 D12 1.25555 -0.00003 0.00000 -0.01998 -0.01998 1.23558 D13 -0.88774 -0.00003 0.00000 -0.02100 -0.02101 -0.90876 D14 1.07108 -0.00005 0.00000 -0.02124 -0.02124 1.04984 D15 -0.92250 -0.00005 0.00000 -0.02092 -0.02091 -0.94341 D16 -3.06580 -0.00006 0.00000 -0.02194 -0.02195 -3.08775 D17 -0.90694 -0.00004 0.00000 -0.02148 -0.02149 -0.92843 D18 -2.90052 -0.00004 0.00000 -0.02117 -0.02116 -2.92168 D19 1.23937 -0.00004 0.00000 -0.02219 -0.02220 1.21717 D20 0.58310 0.00006 0.00000 0.00111 0.00112 0.58422 D21 -2.97471 -0.00001 0.00000 0.00304 0.00307 -2.97165 D22 -1.04510 0.00004 0.00000 0.00434 0.00438 -1.04071 D23 -2.74171 0.00006 0.00000 0.00216 0.00215 -2.73956 D24 -0.01633 -0.00002 0.00000 0.00409 0.00409 -0.01224 D25 1.91328 0.00003 0.00000 0.00539 0.00541 1.91870 D26 0.93152 -0.00005 0.00000 -0.02259 -0.02259 0.90893 D27 -1.21418 -0.00005 0.00000 -0.02121 -0.02122 -1.23540 D28 3.07650 -0.00006 0.00000 -0.02194 -0.02194 3.05456 D29 -1.19405 -0.00004 0.00000 -0.02294 -0.02294 -1.21698 D30 2.94344 -0.00004 0.00000 -0.02156 -0.02156 2.92188 D31 0.95094 -0.00005 0.00000 -0.02229 -0.02228 0.92865 D32 3.11000 -0.00003 0.00000 -0.02205 -0.02205 3.08796 D33 0.96431 -0.00003 0.00000 -0.02067 -0.02068 0.94363 D34 -1.02820 -0.00003 0.00000 -0.02140 -0.02140 -1.04959 D35 -0.02525 0.00002 0.00000 0.02515 0.02514 -0.00010 D36 1.77082 0.00003 0.00000 0.01762 0.01760 1.78842 D37 -1.80142 0.00002 0.00000 0.02086 0.02087 -1.78055 D38 1.75898 0.00001 0.00000 0.02131 0.02129 1.78027 D39 -2.72813 0.00001 0.00000 0.01378 0.01375 -2.71439 D40 -0.01719 0.00001 0.00000 0.01702 0.01702 -0.00017 D41 -1.80692 0.00004 0.00000 0.01829 0.01830 -1.78862 D42 -0.01084 0.00004 0.00000 0.01075 0.01075 -0.00009 D43 2.70010 0.00003 0.00000 0.01400 0.01403 2.71412 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.039735 0.001800 NO RMS Displacement 0.011764 0.001200 NO Predicted change in Energy=-1.261117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271378 0.733269 -0.269266 2 1 0 -1.854819 1.257194 -1.025891 3 6 0 -0.374386 1.426743 0.517017 4 1 0 -0.244871 2.494904 0.403820 5 1 0 -0.057865 1.055035 1.486599 6 6 0 -1.293309 -0.677659 -0.264601 7 1 0 -1.892823 -1.188193 -1.017807 8 6 0 -0.418173 -1.393449 0.526305 9 1 0 -0.090041 -1.025306 1.493380 10 1 0 -0.321959 -2.465852 0.420238 11 6 0 1.444870 0.676453 -0.257323 12 1 0 1.986376 1.226621 0.501977 13 1 0 1.283376 1.228346 -1.175441 14 6 0 1.423342 -0.705128 -0.252851 15 1 0 1.244555 -1.257641 -1.167385 16 1 0 1.947645 -1.266991 0.509949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379761 2.144993 0.000000 4 H 2.147119 2.483532 1.081922 0.000000 5 H 2.158520 3.095565 1.085561 1.811244 0.000000 6 C 1.411106 2.153721 2.425665 3.407516 2.755948 7 H 2.153723 2.445696 3.391050 4.278080 3.830299 8 C 2.425659 3.391044 2.820547 3.894140 2.654630 9 H 2.755914 3.830271 2.654558 3.688223 2.080601 10 H 3.407519 4.278087 3.894151 4.961382 3.688295 11 C 2.716868 3.437427 2.114765 2.568872 2.332981 12 H 3.383959 4.134017 2.369277 2.568393 2.275488 13 H 2.755544 3.141889 2.377383 2.536488 2.985870 14 C 3.054632 3.898031 2.892991 3.668019 2.884066 15 H 3.331705 3.993812 3.558665 4.332282 3.753451 16 H 3.869151 4.815502 3.556414 4.355485 3.219895 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379765 2.144995 0.000000 9 H 2.158520 3.095580 1.085557 0.000000 10 H 2.147128 2.483546 1.081922 1.811241 0.000000 11 C 3.054717 3.898132 2.893008 2.883903 3.668086 12 H 3.869142 4.815522 3.556292 3.219560 4.355393 13 H 3.331935 3.994089 3.558794 3.753376 4.332481 14 C 2.716816 3.437362 2.114722 2.332845 2.568905 15 H 2.755386 3.141709 2.377329 2.985765 2.536589 16 H 3.383937 4.133938 2.369252 2.275459 2.568350 11 12 13 14 15 11 C 0.000000 12 H 1.082798 0.000000 13 H 1.083332 1.818776 0.000000 14 C 1.381756 2.149053 2.146878 0.000000 15 H 2.146871 3.083606 2.486303 1.083331 0.000000 16 H 2.149061 2.493926 3.083586 1.082796 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.260092 -0.705674 -0.285136 2 1 0 1.846178 -1.223016 -1.044242 3 6 0 0.379520 -1.410318 0.509728 4 1 0 0.265724 -2.480716 0.400848 5 1 0 0.064177 -1.040357 1.480362 6 6 0 1.260255 0.705432 -0.285103 7 1 0 1.846453 1.222679 -1.044187 8 6 0 0.379794 1.410229 0.509757 9 1 0 0.064256 1.040243 1.480314 10 1 0 0.266274 2.480666 0.400978 11 6 0 -1.456556 -0.690729 -0.253977 12 1 0 -1.984100 -1.246690 0.510912 13 1 0 -1.293069 -1.243075 -1.171470 14 6 0 -1.456345 0.691027 -0.254042 15 1 0 -1.292605 1.243228 -1.171577 16 1 0 -1.983844 1.247235 0.510697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990277 3.8662818 2.4556918 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469494973 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000534 0.000197 0.004937 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860182695 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0054 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 -0.000008991 0.000000047 0.000000109 2 1 0.000002049 -0.000000478 -0.000001878 3 6 0.000001716 0.000001307 0.000000468 4 1 0.000000797 -0.000000064 0.000000227 5 1 0.000005893 -0.000002250 -0.000005945 6 6 -0.000003513 -0.000001177 0.000000308 7 1 -0.000000025 0.000000322 -0.000000224 8 6 -0.000000760 0.000003291 0.000000111 9 1 0.000001173 0.000000353 0.000000233 10 1 0.000002156 0.000001103 -0.000001710 11 6 -0.000001758 0.000001024 0.000006657 12 1 0.000000487 0.000000171 -0.000001501 13 1 -0.000003771 -0.000000156 0.000002944 14 6 0.000006933 -0.000004156 -0.000001767 15 1 -0.000000261 0.000000178 -0.000000558 16 1 -0.000002126 0.000000483 0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008991 RMS 0.000002735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008565 RMS 0.000002119 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09944 0.00163 0.00732 0.00927 0.01013 Eigenvalues --- 0.01597 0.01693 0.01990 0.02253 0.02408 Eigenvalues --- 0.02653 0.02887 0.03037 0.03902 0.03948 Eigenvalues --- 0.04216 0.04344 0.04817 0.04912 0.05535 Eigenvalues --- 0.05814 0.05946 0.06802 0.08309 0.10623 Eigenvalues --- 0.10974 0.11086 0.12902 0.25713 0.25808 Eigenvalues --- 0.25855 0.25973 0.26668 0.27193 0.27305 Eigenvalues --- 0.27565 0.27847 0.27997 0.43931 0.55978 Eigenvalues --- 0.56589 0.64809 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 R14 1 0.60237 0.58596 0.16358 -0.15419 -0.14785 D20 R3 D5 D23 D2 1 -0.14416 0.13890 0.13777 -0.13480 0.13048 RFO step: Lambda0=4.089908273D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R3 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99633 0.00000 0.00000 -0.00006 -0.00006 3.99627 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R11 3.99625 0.00000 0.00000 0.00001 0.00001 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A3 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A4 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A5 2.12521 0.00000 0.00000 0.00000 0.00000 2.12520 A6 1.74394 0.00001 0.00000 0.00010 0.00010 1.74404 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A9 1.52551 -0.00001 0.00000 -0.00016 -0.00016 1.52535 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 A11 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74393 0.00001 0.00000 0.00011 0.00011 1.74404 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52541 0.00000 0.00000 -0.00006 -0.00006 1.52534 A18 1.78142 0.00000 0.00000 -0.00009 -0.00009 1.78132 A19 1.56398 0.00000 0.00000 0.00005 0.00005 1.56403 A20 1.57213 0.00000 0.00000 -0.00007 -0.00007 1.57206 A21 1.91788 0.00000 0.00000 0.00003 0.00003 1.91791 A22 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99324 A23 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A24 2.10574 0.00000 0.00000 -0.00001 -0.00001 2.10574 A25 1.91793 0.00000 0.00000 -0.00005 -0.00005 1.91788 A26 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A27 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11014 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 0.01212 0.00000 0.00000 0.00007 0.00007 0.01219 D2 2.73940 0.00000 0.00000 0.00012 0.00012 2.73953 D3 -1.91872 0.00000 0.00000 -0.00001 -0.00001 -1.91873 D4 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D5 -0.58431 0.00000 0.00000 0.00005 0.00005 -0.58426 D6 1.04075 0.00000 0.00000 -0.00008 -0.00008 1.04067 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 2.96262 0.00000 0.00000 -0.00003 -0.00003 2.96260 D9 -2.96267 0.00000 0.00000 0.00005 0.00005 -2.96262 D10 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D11 -3.05435 0.00000 0.00000 -0.00006 -0.00006 -3.05441 D12 1.23558 0.00000 0.00000 -0.00005 -0.00005 1.23553 D13 -0.90876 0.00000 0.00000 -0.00002 -0.00002 -0.90878 D14 1.04984 0.00000 0.00000 -0.00011 -0.00011 1.04973 D15 -0.94341 0.00000 0.00000 -0.00010 -0.00010 -0.94351 D16 -3.08775 0.00000 0.00000 -0.00007 -0.00007 -3.08782 D17 -0.92843 0.00000 0.00000 -0.00008 -0.00008 -0.92851 D18 -2.92168 0.00000 0.00000 -0.00008 -0.00008 -2.92176 D19 1.21717 0.00000 0.00000 -0.00005 -0.00005 1.21713 D20 0.58422 0.00000 0.00000 0.00003 0.00003 0.58425 D21 -2.97165 0.00000 0.00000 0.00007 0.00007 -2.97158 D22 -1.04071 0.00000 0.00000 0.00004 0.00004 -1.04068 D23 -2.73956 0.00000 0.00000 0.00002 0.00002 -2.73954 D24 -0.01224 0.00000 0.00000 0.00006 0.00006 -0.01218 D25 1.91870 0.00000 0.00000 0.00003 0.00003 1.91872 D26 0.90893 0.00000 0.00000 -0.00008 -0.00008 0.90885 D27 -1.23540 0.00000 0.00000 -0.00007 -0.00007 -1.23547 D28 3.05456 0.00000 0.00000 -0.00010 -0.00010 3.05447 D29 -1.21698 0.00000 0.00000 -0.00008 -0.00008 -1.21706 D30 2.92188 0.00000 0.00000 -0.00006 -0.00006 2.92181 D31 0.92865 0.00000 0.00000 -0.00009 -0.00009 0.92856 D32 3.08796 0.00000 0.00000 -0.00007 -0.00007 3.08788 D33 0.94363 0.00000 0.00000 -0.00006 -0.00006 0.94357 D34 -1.04959 0.00000 0.00000 -0.00009 -0.00009 -1.04968 D35 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D36 1.78842 0.00000 0.00000 0.00000 0.00000 1.78842 D37 -1.78055 0.00000 0.00000 0.00010 0.00010 -1.78045 D38 1.78027 0.00000 0.00000 0.00015 0.00015 1.78043 D39 -2.71439 0.00000 0.00000 0.00009 0.00009 -2.71429 D40 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00001 D41 -1.78862 0.00000 0.00000 0.00014 0.00014 -1.78848 D42 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00002 D43 2.71412 0.00000 0.00000 0.00017 0.00017 2.71429 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.571879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1406 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3414 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7145 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9581 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7654 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9206 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3658 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0628 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.4051 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3416 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7137 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1405 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7654 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9587 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9196 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3658 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3995 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0676 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6096 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0764 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8862 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2049 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.901 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6503 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8896 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0755 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6104 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9019 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2031 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6944 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9563 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9346 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2593 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4788 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6303 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7459 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7484 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -175.0016 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 70.7934 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -52.0679 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 60.1513 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -54.0537 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -176.9149 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -53.1949 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -167.3999 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 69.7389 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4733 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.263 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6285 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.965 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7013 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9332 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0778 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7832 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.0136 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7279 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4111 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.208 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9269 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0659 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1373 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) -0.006 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.469 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.0179 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0021 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5229 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0098 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4802 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0052 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271378 0.733269 -0.269266 2 1 0 -1.854819 1.257194 -1.025891 3 6 0 -0.374386 1.426743 0.517017 4 1 0 -0.244871 2.494904 0.403820 5 1 0 -0.057865 1.055035 1.486599 6 6 0 -1.293309 -0.677659 -0.264601 7 1 0 -1.892823 -1.188193 -1.017807 8 6 0 -0.418173 -1.393449 0.526305 9 1 0 -0.090041 -1.025306 1.493380 10 1 0 -0.321959 -2.465852 0.420238 11 6 0 1.444870 0.676453 -0.257323 12 1 0 1.986376 1.226621 0.501977 13 1 0 1.283376 1.228346 -1.175441 14 6 0 1.423342 -0.705128 -0.252851 15 1 0 1.244555 -1.257641 -1.167385 16 1 0 1.947645 -1.266991 0.509949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379761 2.144993 0.000000 4 H 2.147119 2.483532 1.081922 0.000000 5 H 2.158520 3.095565 1.085561 1.811244 0.000000 6 C 1.411106 2.153721 2.425665 3.407516 2.755948 7 H 2.153723 2.445696 3.391050 4.278080 3.830299 8 C 2.425659 3.391044 2.820547 3.894140 2.654630 9 H 2.755914 3.830271 2.654558 3.688223 2.080601 10 H 3.407519 4.278087 3.894151 4.961382 3.688295 11 C 2.716868 3.437427 2.114765 2.568872 2.332981 12 H 3.383959 4.134017 2.369277 2.568393 2.275488 13 H 2.755544 3.141889 2.377383 2.536488 2.985870 14 C 3.054632 3.898031 2.892991 3.668019 2.884066 15 H 3.331705 3.993812 3.558665 4.332282 3.753451 16 H 3.869151 4.815502 3.556414 4.355485 3.219895 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379765 2.144995 0.000000 9 H 2.158520 3.095580 1.085557 0.000000 10 H 2.147128 2.483546 1.081922 1.811241 0.000000 11 C 3.054717 3.898132 2.893008 2.883903 3.668086 12 H 3.869142 4.815522 3.556292 3.219560 4.355393 13 H 3.331935 3.994089 3.558794 3.753376 4.332481 14 C 2.716816 3.437362 2.114722 2.332845 2.568905 15 H 2.755386 3.141709 2.377329 2.985765 2.536589 16 H 3.383937 4.133938 2.369252 2.275459 2.568350 11 12 13 14 15 11 C 0.000000 12 H 1.082798 0.000000 13 H 1.083332 1.818776 0.000000 14 C 1.381756 2.149053 2.146878 0.000000 15 H 2.146871 3.083606 2.486303 1.083331 0.000000 16 H 2.149061 2.493926 3.083586 1.082796 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.260092 -0.705674 -0.285136 2 1 0 1.846178 -1.223016 -1.044242 3 6 0 0.379520 -1.410318 0.509728 4 1 0 0.265724 -2.480716 0.400848 5 1 0 0.064177 -1.040357 1.480362 6 6 0 1.260255 0.705432 -0.285103 7 1 0 1.846453 1.222679 -1.044187 8 6 0 0.379794 1.410229 0.509757 9 1 0 0.064256 1.040243 1.480314 10 1 0 0.266274 2.480666 0.400978 11 6 0 -1.456556 -0.690729 -0.253977 12 1 0 -1.984100 -1.246690 0.510912 13 1 0 -1.293069 -1.243075 -1.171470 14 6 0 -1.456345 0.691027 -0.254042 15 1 0 -1.292605 1.243228 -1.171577 16 1 0 -1.983844 1.247235 0.510697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990277 3.8662818 2.4556918 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30402 0.28783 -0.26962 -0.18317 2 1PX -0.08916 -0.01586 -0.08313 -0.14990 -0.01602 3 1PY 0.06852 -0.06942 -0.20466 -0.20394 0.12113 4 1PZ 0.05900 -0.01163 0.06470 0.17739 -0.00870 5 2 H 1S 0.13872 -0.12363 0.13519 -0.18305 -0.11910 6 3 C 1S 0.34935 -0.08935 0.47058 0.36868 -0.04133 7 1PX 0.04148 -0.11783 0.05602 -0.05847 -0.16476 8 1PY 0.09845 -0.03981 -0.01113 -0.08495 -0.02306 9 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05069 10 4 H 1S 0.12145 -0.01631 0.22680 0.21652 0.00735 11 5 H 1S 0.16152 -0.00777 0.17524 0.23629 0.03395 12 6 C 1S 0.42078 -0.30399 -0.28785 -0.26962 0.18318 13 1PX -0.08919 -0.01585 0.08308 -0.14985 0.01605 14 1PY -0.06850 0.06944 -0.20466 0.20397 0.12113 15 1PZ 0.05900 -0.01161 -0.06471 0.17740 0.00872 16 7 H 1S 0.13873 -0.12361 -0.13520 -0.18306 0.11910 17 8 C 1S 0.34936 -0.08929 -0.47058 0.36868 0.04135 18 1PX 0.04146 -0.11782 -0.05604 -0.05846 0.16477 19 1PY -0.09846 0.03983 -0.01111 0.08495 -0.02309 20 1PZ -0.05786 0.03547 0.05757 0.12103 -0.05067 21 9 H 1S 0.16153 -0.00775 -0.17524 0.23629 -0.03395 22 10 H 1S 0.12145 -0.01628 -0.22680 0.21652 -0.00734 23 11 C 1S 0.27703 0.50618 0.11938 -0.12799 0.40901 24 1PX 0.04594 -0.04483 0.03281 0.05736 -0.03699 25 1PY 0.06285 0.14403 -0.08515 -0.08314 -0.27844 26 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00318 27 12 H 1S 0.11320 0.21068 0.07933 -0.01904 0.28971 28 13 H 1S 0.11891 0.19663 0.08208 -0.05941 0.27197 29 14 C 1S 0.27704 0.50619 -0.11931 -0.12798 -0.40901 30 1PX 0.04592 -0.04488 -0.03283 0.05738 0.03692 31 1PY -0.06286 -0.14401 -0.08517 0.08314 -0.27845 32 1PZ 0.01256 -0.00509 -0.01093 0.06219 0.00321 33 15 H 1S 0.11893 0.19664 -0.08206 -0.05941 -0.27196 34 16 H 1S 0.11320 0.21069 -0.07931 -0.01903 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.28061 0.00138 0.02505 -0.01989 0.01977 2 1PX 0.07043 0.13020 0.20764 0.18652 -0.14024 3 1PY -0.16663 -0.29725 0.03801 0.28609 0.05531 4 1PZ -0.11741 -0.23168 -0.13230 -0.16011 0.07083 5 2 H 1S 0.25961 0.24394 0.13828 0.04722 -0.10221 6 3 C 1S -0.23981 0.06009 -0.00921 -0.00422 -0.02878 7 1PX 0.14989 0.01544 -0.08310 -0.24086 0.00971 8 1PY 0.11918 -0.34622 -0.09871 -0.04817 0.04902 9 1PZ -0.25304 -0.15537 0.15884 0.30687 -0.14784 10 4 H 1S -0.18742 0.26313 0.05770 0.03527 -0.03387 11 5 H 1S -0.24394 -0.14805 0.10465 0.23687 -0.10528 12 6 C 1S -0.28061 0.00136 0.02506 -0.01990 0.01978 13 1PX -0.07046 0.13026 0.20764 0.18645 -0.14028 14 1PY -0.16664 0.29722 -0.03804 -0.28613 -0.05529 15 1PZ 0.11740 -0.23166 -0.13232 -0.16011 0.07084 16 7 H 1S -0.25962 0.24392 0.13830 0.04721 -0.10223 17 8 C 1S 0.23980 0.06010 -0.00924 -0.00421 -0.02877 18 1PX -0.14988 0.01552 -0.08309 -0.24087 0.00971 19 1PY 0.11918 0.34624 0.09872 0.04819 -0.04907 20 1PZ 0.25305 -0.15533 0.15882 0.30686 -0.14784 21 9 H 1S 0.24394 -0.14804 0.10462 0.23687 -0.10526 22 10 H 1S 0.18741 0.26314 0.05770 0.03526 -0.03391 23 11 C 1S 0.14377 0.01035 -0.00305 -0.02073 -0.02208 24 1PX -0.03185 -0.00563 -0.20020 0.10978 -0.11578 25 1PY -0.09364 -0.09573 -0.04459 -0.19079 -0.56139 26 1PZ -0.04969 -0.13626 0.42619 -0.22204 0.02992 27 12 H 1S 0.07764 -0.02117 0.28216 -0.07458 0.25519 28 13 H 1S 0.12471 0.11913 -0.24209 0.19874 0.17009 29 14 C 1S -0.14377 0.01034 -0.00304 -0.02074 -0.02209 30 1PX 0.03181 -0.00560 -0.20022 0.10985 -0.11562 31 1PY -0.09365 0.09571 0.04470 0.19073 0.56142 32 1PZ 0.04975 -0.13625 0.42617 -0.22204 0.02987 33 15 H 1S -0.12474 0.11911 -0.24209 0.19873 0.17007 34 16 H 1S -0.07763 -0.02115 0.28216 -0.07457 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.06367 0.02302 0.06560 -0.04697 0.02026 2 1PX -0.14275 0.28444 0.25143 -0.04248 0.14705 3 1PY 0.00406 -0.18487 -0.02563 -0.38705 0.00528 4 1PZ 0.20139 0.27630 -0.20648 -0.19838 -0.13769 5 2 H 1S -0.12696 0.05427 0.27270 0.22240 0.16195 6 3 C 1S 0.05073 -0.00699 -0.05269 -0.00572 -0.01051 7 1PX 0.08758 0.31303 -0.11349 -0.07417 -0.10602 8 1PY 0.48468 0.04629 0.01148 0.32990 0.05700 9 1PZ 0.11764 0.22598 0.29496 0.03728 0.23672 10 4 H 1S -0.34736 -0.08490 -0.05391 -0.26967 -0.06263 11 5 H 1S 0.18669 0.09109 0.20058 0.15842 0.18453 12 6 C 1S -0.06366 0.02315 -0.06557 -0.04696 -0.02030 13 1PX 0.14280 0.28485 -0.25091 -0.04226 -0.14723 14 1PY 0.00405 0.18484 -0.02518 0.38707 0.00549 15 1PZ -0.20131 0.27603 0.20695 -0.19851 0.13742 16 7 H 1S 0.12694 0.05468 -0.27256 0.22256 -0.16183 17 8 C 1S -0.05074 -0.00706 0.05268 -0.00574 0.01051 18 1PX -0.08739 0.31285 0.11410 -0.07437 0.10586 19 1PY 0.48471 -0.04647 0.01135 -0.32991 0.05678 20 1PZ -0.11758 0.22649 -0.29452 0.03743 -0.23677 21 9 H 1S -0.18668 0.09143 -0.20038 0.15857 -0.18445 22 10 H 1S 0.34734 -0.08504 0.05371 -0.26971 0.06248 23 11 C 1S 0.02236 0.01004 -0.00107 -0.00357 -0.00034 24 1PX -0.00030 -0.30311 -0.11940 0.16837 0.15860 25 1PY -0.00356 -0.03413 0.00182 -0.10866 0.00091 26 1PZ 0.04542 -0.18985 0.26963 0.04938 -0.37576 27 12 H 1S 0.03497 0.02475 0.20545 0.00892 -0.28241 28 13 H 1S -0.02444 0.09194 -0.19967 0.03124 0.27944 29 14 C 1S -0.02235 0.01004 0.00110 -0.00357 0.00033 30 1PX 0.00023 -0.30338 0.11890 0.16850 -0.15844 31 1PY -0.00350 0.03420 0.00185 0.10861 0.00101 32 1PZ -0.04549 -0.18921 -0.26996 0.04919 0.37585 33 15 H 1S 0.02449 0.09145 0.19985 0.03138 -0.27947 34 16 H 1S -0.03495 0.02527 -0.20539 0.00875 0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00048 0.00636 -0.00425 -0.01676 0.05367 2 1PX 0.20671 0.34175 -0.22888 -0.34367 0.30371 3 1PY -0.03530 -0.02186 0.04737 0.00932 -0.00293 4 1PZ 0.25422 0.29652 -0.20899 -0.29249 0.29851 5 2 H 1S -0.05375 -0.00663 -0.03356 0.01097 -0.00100 6 3 C 1S -0.05755 -0.04445 -0.08130 0.01819 0.04926 7 1PX 0.46804 0.03506 0.47983 0.03028 -0.34797 8 1PY -0.16015 -0.03819 -0.14476 0.00640 0.09826 9 1PZ 0.26431 -0.04258 0.28357 0.02154 -0.17986 10 4 H 1S 0.04133 0.00871 0.00709 0.00185 0.02129 11 5 H 1S -0.00666 -0.09703 0.01203 0.07275 -0.01735 12 6 C 1S 0.00049 0.00636 -0.00425 0.01677 -0.05368 13 1PX -0.20649 0.34188 -0.22895 0.34363 -0.30371 14 1PY -0.03525 0.02179 -0.04732 0.00923 -0.00285 15 1PZ -0.25402 0.29669 -0.20905 0.29246 -0.29852 16 7 H 1S 0.05373 -0.00667 -0.03354 -0.01098 0.00101 17 8 C 1S 0.05752 -0.04449 -0.08129 -0.01822 -0.04925 18 1PX -0.46802 0.03538 0.47984 -0.03018 0.34800 19 1PY -0.15997 0.03830 0.14461 0.00644 0.09815 20 1PZ -0.26440 -0.04242 0.28363 -0.02149 0.17991 21 9 H 1S 0.00659 -0.09705 0.01203 -0.07275 0.01733 22 10 H 1S -0.04131 0.00874 0.00710 -0.00185 -0.02128 23 11 C 1S 0.02558 0.07511 0.04536 -0.07011 -0.05848 24 1PX -0.21782 0.47740 0.21416 -0.48715 -0.34847 25 1PY -0.02270 -0.10006 -0.04219 0.07035 0.05635 26 1PZ -0.10887 0.18578 0.09086 -0.19696 -0.14644 27 12 H 1S 0.05219 0.01005 0.04854 0.04305 -0.00080 28 13 H 1S 0.07567 0.02350 0.04274 0.03129 0.00197 29 14 C 1S -0.02553 0.07514 0.04535 0.07013 0.05849 30 1PX 0.21811 0.47724 0.21405 0.48719 0.34847 31 1PY -0.02271 0.09995 0.04212 0.07024 0.05627 32 1PZ 0.10901 0.18577 0.09084 0.19703 0.14649 33 15 H 1S -0.07566 0.02351 0.04274 -0.03127 -0.00194 34 16 H 1S -0.05220 0.01012 0.04856 -0.04307 0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.14342 0.07213 -0.00617 0.02412 0.24195 2 1PX 0.05719 -0.29666 0.00660 -0.00118 -0.07226 3 1PY 0.56922 -0.06224 -0.03706 -0.01715 -0.15069 4 1PZ -0.04735 0.29521 0.00636 0.00457 0.06970 5 2 H 1S 0.11077 0.31076 -0.01455 -0.02075 -0.16610 6 3 C 1S 0.03954 -0.14401 -0.02925 -0.01861 -0.14533 7 1PX 0.13005 -0.22017 -0.00110 -0.00920 -0.10940 8 1PY 0.22590 -0.08926 0.00184 -0.04000 -0.40399 9 1PZ -0.02701 0.31192 -0.00553 -0.01831 -0.07996 10 4 H 1S 0.24693 0.04556 0.02652 -0.02831 -0.29827 11 5 H 1S -0.07519 -0.20588 0.01961 0.03861 0.28608 12 6 C 1S -0.14341 0.07214 0.00628 0.02409 0.24201 13 1PX -0.05708 -0.29666 -0.00662 -0.00117 -0.07231 14 1PY 0.56924 0.06228 -0.03699 0.01733 0.15070 15 1PZ 0.04739 0.29521 -0.00634 0.00460 0.06974 16 7 H 1S -0.11076 0.31076 0.01447 -0.02080 -0.16608 17 8 C 1S -0.03955 -0.14402 0.02918 -0.01874 -0.14536 18 1PX -0.12999 -0.22018 0.00106 -0.00920 -0.10934 19 1PY 0.22594 0.08927 0.00203 0.03999 0.40402 20 1PZ 0.02703 0.31192 0.00547 -0.01830 -0.07983 21 9 H 1S 0.07520 -0.20588 -0.01946 0.03867 0.28600 22 10 H 1S -0.24693 0.04558 -0.02666 -0.02819 -0.29824 23 11 C 1S 0.01088 0.00308 0.20510 -0.02536 -0.01620 24 1PX 0.00024 0.01142 0.06864 0.17198 -0.00050 25 1PY 0.02359 -0.00187 0.62753 0.01990 0.01620 26 1PZ 0.00049 -0.00453 0.02512 -0.39938 0.04771 27 12 H 1S 0.00907 0.00538 0.16637 0.41205 -0.02799 28 13 H 1S 0.00329 -0.00746 0.16588 -0.36608 0.06334 29 14 C 1S -0.01088 0.00309 -0.20522 -0.02449 -0.01619 30 1PX -0.00023 0.01143 -0.06770 0.17235 -0.00050 31 1PY 0.02359 0.00184 0.62745 -0.02270 -0.01620 32 1PZ -0.00048 -0.00453 -0.02691 -0.39924 0.04773 33 15 H 1S -0.00328 -0.00746 -0.16745 -0.36537 0.06335 34 16 H 1S -0.00908 0.00538 -0.16458 0.41278 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35223 0.34029 -0.00627 0.07375 0.15144 2 1PX -0.24865 0.13160 0.05832 0.04252 -0.07858 3 1PY -0.03120 0.05531 0.03319 -0.00477 0.28445 4 1PZ 0.17397 -0.15563 -0.08056 -0.07036 0.10163 5 2 H 1S -0.04821 -0.39976 -0.05180 -0.11420 0.11023 6 3 C 1S -0.21334 -0.16690 0.39968 0.00827 0.18660 7 1PX -0.23197 0.01930 -0.04584 0.01075 -0.05092 8 1PY -0.03878 -0.11581 -0.14265 -0.01534 -0.36974 9 1PZ 0.34145 -0.15119 0.14480 0.01119 -0.00777 10 4 H 1S 0.14847 -0.00137 -0.38441 -0.00008 -0.43422 11 5 H 1S -0.20145 0.31415 -0.32121 0.00306 -0.02471 12 6 C 1S -0.35218 -0.34032 -0.00631 -0.07376 -0.15137 13 1PX 0.24862 -0.13159 0.05827 -0.04253 0.07867 14 1PY -0.03121 0.05532 -0.03319 -0.00476 0.28449 15 1PZ -0.17394 0.15565 -0.08050 0.07037 -0.10165 16 7 H 1S 0.04819 0.39981 -0.05172 0.11421 -0.11032 17 8 C 1S 0.21333 0.16686 0.39968 -0.00834 -0.18662 18 1PX 0.23196 -0.01933 -0.04584 -0.01074 0.05080 19 1PY -0.03869 -0.11586 0.14265 -0.01536 -0.36978 20 1PZ -0.34144 0.15115 0.14484 -0.01122 0.00779 21 9 H 1S 0.20149 -0.31412 -0.32126 -0.00299 0.02467 22 10 H 1S -0.14856 0.00144 -0.38441 0.00015 0.43427 23 11 C 1S -0.00715 -0.08894 0.09922 0.47080 0.02683 24 1PX 0.01920 0.03849 -0.02251 -0.13198 0.00497 25 1PY -0.00769 -0.02378 -0.06791 0.03111 0.04025 26 1PZ 0.00275 -0.01452 -0.01958 0.06233 -0.02914 27 12 H 1S 0.00311 0.07163 -0.07823 -0.40773 0.02320 28 13 H 1S 0.00440 0.03594 -0.10353 -0.25303 -0.01888 29 14 C 1S 0.00715 0.08894 0.09915 -0.47079 -0.02679 30 1PX -0.01919 -0.03850 -0.02248 0.13200 -0.00497 31 1PY -0.00769 -0.02377 0.06789 0.03107 0.04028 32 1PZ -0.00276 0.01453 -0.01958 -0.06230 0.02913 33 15 H 1S -0.00440 -0.03593 -0.10347 0.25304 0.01885 34 16 H 1S -0.00310 -0.07164 -0.07817 0.40771 -0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.29821 0.01270 0.01751 0.06275 2 1PX -0.06806 -0.01018 0.03857 0.19796 3 1PY 0.24349 0.02366 -0.01500 -0.05207 4 1PZ 0.12825 0.01389 -0.02871 -0.26131 5 2 H 1S 0.39643 0.01076 -0.05134 -0.28375 6 3 C 1S 0.09240 -0.00084 0.10174 0.31166 7 1PX 0.12660 -0.00478 -0.04615 -0.02342 8 1PY -0.14326 -0.02435 0.01133 0.08961 9 1PZ -0.22877 -0.01025 0.05693 0.17358 10 4 H 1S -0.19920 -0.02458 -0.06161 -0.10419 11 5 H 1S 0.17204 0.01556 -0.12839 -0.38433 12 6 C 1S -0.29821 -0.01261 0.01756 -0.06277 13 1PX -0.06808 0.01041 0.03847 -0.19799 14 1PY -0.24341 0.02374 0.01486 -0.05206 15 1PZ 0.12819 -0.01406 -0.02856 0.26132 16 7 H 1S 0.39636 -0.01105 -0.05121 0.28379 17 8 C 1S 0.09237 0.00148 0.10167 -0.31168 18 1PX 0.12665 0.00450 -0.04619 0.02348 19 1PY 0.14316 -0.02439 -0.01119 0.08964 20 1PZ -0.22873 0.01058 0.05683 -0.17361 21 9 H 1S 0.17202 -0.01633 -0.12823 0.38439 22 10 H 1S -0.19910 0.02417 -0.06171 0.10419 23 11 C 1S -0.04502 -0.10867 -0.35889 -0.06474 24 1PX 0.00378 -0.16382 0.05281 -0.01036 25 1PY 0.03317 -0.00438 0.27295 0.01616 26 1PZ 0.00743 0.45133 0.04610 -0.00116 27 12 H 1S 0.04080 -0.27008 0.33224 0.05592 28 13 H 1S 0.04555 0.42746 0.37295 0.05663 29 14 C 1S -0.04504 0.10648 -0.35955 0.06480 30 1PX 0.00375 0.16417 0.05175 0.01036 31 1PY -0.03317 -0.00614 -0.27294 0.01621 32 1PZ 0.00748 -0.45101 0.04889 0.00113 33 15 H 1S 0.04559 -0.42517 0.37555 -0.05671 34 16 H 1S 0.04078 0.27207 0.33060 -0.05598 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05277 1.00955 3 1PY -0.02899 -0.02693 0.99309 4 1PZ -0.03462 -0.00523 0.02304 1.05071 5 2 H 1S 0.56720 0.42543 -0.38010 -0.56417 0.86250 6 3 C 1S 0.29853 -0.36410 -0.23881 0.25178 -0.01270 7 1PX 0.33400 0.19647 -0.30664 0.62765 -0.01419 8 1PY 0.25609 -0.34417 -0.06646 0.12768 -0.00702 9 1PZ -0.27039 0.51657 0.18074 0.07674 0.02011 10 4 H 1S -0.01343 0.01604 0.00251 -0.00266 -0.01991 11 5 H 1S 0.00167 0.02994 0.00606 0.00069 0.07758 12 6 C 1S 0.28490 0.01664 0.48756 0.03090 -0.01954 13 1PX 0.01652 0.36983 0.01347 0.24243 -0.00765 14 1PY -0.48757 -0.01371 -0.64804 -0.01658 0.01995 15 1PZ 0.03087 0.24244 0.01648 0.31144 -0.01000 16 7 H 1S -0.01954 -0.00766 -0.01995 -0.01000 -0.01510 17 8 C 1S -0.00276 -0.00709 -0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00220 -0.02565 -0.02080 0.05911 19 1PY 0.01311 0.01876 0.01553 0.00114 -0.02668 20 1PZ -0.00890 -0.01476 0.00069 -0.01488 -0.02001 21 9 H 1S -0.01653 -0.03882 -0.01708 -0.03439 0.00759 22 10 H 1S 0.04892 0.00309 0.06705 0.00971 -0.01274 23 11 C 1S -0.00181 0.02101 -0.00429 0.02366 0.00421 24 1PX -0.00221 -0.00770 -0.00049 -0.01322 0.02531 25 1PY 0.00068 -0.02388 0.00599 -0.02095 -0.00143 26 1PZ 0.00571 0.00273 -0.00784 0.00325 0.00861 27 12 H 1S 0.00801 0.03161 -0.00795 0.03352 0.00015 28 13 H 1S 0.00072 0.02824 -0.00429 0.02078 0.00670 29 14 C 1S -0.00625 0.03934 -0.00579 0.02948 0.00346 30 1PX -0.01331 0.21618 -0.02323 0.17252 0.00330 31 1PY -0.00012 0.02930 -0.00578 0.02460 0.00007 32 1PZ -0.00548 0.08629 -0.01110 0.06740 0.00161 33 15 H 1S 0.00161 -0.00247 -0.00098 -0.00104 0.00308 34 16 H 1S 0.00204 -0.00865 0.00212 -0.00719 0.00247 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX -0.03119 0.98519 8 1PY -0.03048 -0.00291 1.08812 9 1PZ 0.03545 -0.02438 0.04794 1.07115 10 4 H 1S 0.55287 -0.07288 -0.80672 -0.10565 0.86534 11 5 H 1S 0.55217 -0.24666 0.30650 0.70777 -0.00634 12 6 C 1S -0.00276 -0.00241 -0.01311 -0.00890 0.04892 13 1PX -0.00709 0.00220 -0.01875 -0.01477 0.00308 14 1PY 0.00748 0.02565 0.01553 -0.00069 -0.06705 15 1PZ -0.01580 -0.02079 -0.00113 -0.01488 0.00971 16 7 H 1S 0.03982 0.05911 0.02667 -0.02002 -0.01274 17 8 C 1S -0.03375 0.04138 -0.02946 0.01850 0.01343 18 1PX 0.04139 -0.22933 0.07228 -0.12793 -0.01322 19 1PY 0.02945 -0.07221 0.02696 -0.04455 -0.00995 20 1PZ 0.01850 -0.12795 0.04460 -0.11505 -0.00218 21 9 H 1S 0.00452 -0.00086 0.01641 0.00242 0.00060 22 10 H 1S 0.01343 -0.01322 0.00996 -0.00218 0.00219 23 11 C 1S 0.01373 -0.10899 0.04827 -0.06668 -0.00498 24 1PX 0.13452 -0.39979 0.14912 -0.22193 -0.00256 25 1PY -0.01945 0.08585 -0.01737 0.04993 -0.00106 26 1PZ 0.04804 -0.17379 0.05798 -0.09423 -0.00025 27 12 H 1S -0.00043 -0.02490 0.00040 -0.01252 0.00681 28 13 H 1S 0.00666 -0.01388 0.00271 -0.01079 0.00619 29 14 C 1S -0.00427 -0.00869 -0.00408 -0.01254 0.00903 30 1PX -0.03244 0.00866 -0.00737 -0.01816 -0.00544 31 1PY -0.00091 -0.02250 0.01018 -0.01455 -0.01366 32 1PZ -0.01398 0.00303 -0.00281 -0.00979 -0.00214 33 15 H 1S 0.00882 -0.03340 0.01341 -0.01841 -0.00233 34 16 H 1S 0.00897 -0.03441 0.01418 -0.02080 -0.00197 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S -0.01653 1.10056 13 1PX -0.03882 0.05278 1.00956 14 1PY 0.01709 0.02898 0.02692 0.99308 15 1PZ -0.03439 -0.03461 -0.00523 -0.02304 1.05070 16 7 H 1S 0.00759 0.56720 0.42552 0.38003 -0.56414 17 8 C 1S 0.00452 0.29853 -0.36405 0.23887 0.25178 18 1PX -0.00086 0.33396 0.19655 0.30656 0.62764 19 1PY -0.01640 -0.25615 0.34407 -0.06659 -0.12783 20 1PZ 0.00241 -0.27039 0.51658 -0.18085 0.07678 21 9 H 1S 0.04882 0.00167 0.02993 -0.00607 0.00068 22 10 H 1S 0.00060 -0.01343 0.01604 -0.00252 -0.00266 23 11 C 1S 0.00530 -0.00625 0.03933 0.00578 0.02948 24 1PX 0.02222 -0.01331 0.21620 0.02317 0.17253 25 1PY 0.00135 0.00012 -0.02935 -0.00578 -0.02465 26 1PZ 0.01234 -0.00548 0.08627 0.01108 0.06739 27 12 H 1S 0.00609 0.00203 -0.00865 -0.00212 -0.00719 28 13 H 1S 0.00105 0.00161 -0.00247 0.00098 -0.00103 29 14 C 1S -0.00851 -0.00181 0.02101 0.00428 0.02367 30 1PX -0.05383 -0.00221 -0.00770 0.00049 -0.01322 31 1PY -0.00733 -0.00068 0.02388 0.00598 0.02096 32 1PZ -0.01924 0.00571 0.00273 0.00784 0.00325 33 15 H 1S 0.00253 0.00072 0.02823 0.00428 0.02077 34 16 H 1S 0.00585 0.00801 0.03162 0.00794 0.03353 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03118 0.98519 19 1PY 0.00702 0.03049 0.00294 1.08813 20 1PZ 0.02011 0.03545 -0.02439 -0.04793 1.07115 21 9 H 1S 0.07758 0.55216 -0.24679 -0.30650 0.70772 22 10 H 1S -0.01991 0.55287 -0.07268 0.80674 -0.10558 23 11 C 1S 0.00346 -0.00427 -0.00868 0.00408 -0.01254 24 1PX 0.00330 -0.03245 0.00867 0.00738 -0.01816 25 1PY -0.00007 0.00092 0.02250 0.01017 0.01456 26 1PZ 0.00161 -0.01398 0.00303 0.00281 -0.00979 27 12 H 1S 0.00247 0.00897 -0.03439 -0.01417 -0.02079 28 13 H 1S 0.00308 0.00882 -0.03341 -0.01341 -0.01842 29 14 C 1S 0.00421 0.01374 -0.10901 -0.04824 -0.06670 30 1PX 0.02530 0.13453 -0.39981 -0.14901 -0.22198 31 1PY 0.00142 0.01942 -0.08576 -0.01731 -0.04989 32 1PZ 0.00861 0.04805 -0.17384 -0.05795 -0.09427 33 15 H 1S 0.00670 0.00666 -0.01388 -0.00271 -0.01079 34 16 H 1S 0.00015 -0.00043 -0.02490 -0.00039 -0.01253 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX -0.05383 -0.00543 -0.01112 1.02285 25 1PY 0.00735 0.01367 -0.05838 0.00964 1.02275 26 1PZ -0.01923 -0.00214 -0.00607 -0.03901 0.00816 27 12 H 1S 0.00585 -0.00197 0.55473 -0.38386 -0.39850 28 13 H 1S 0.00253 -0.00233 0.55445 0.14423 -0.39659 29 14 C 1S 0.00531 -0.00498 0.30558 0.07406 0.49431 30 1PX 0.02224 -0.00256 0.07390 0.66168 -0.05196 31 1PY -0.00135 0.00106 -0.49433 0.05161 -0.64642 32 1PZ 0.01235 -0.00025 0.03030 0.22472 -0.02009 33 15 H 1S 0.00105 0.00619 -0.00745 -0.01684 -0.01202 34 16 H 1S 0.00609 0.00681 -0.00971 -0.01903 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59523 0.86255 28 13 H 1S -0.69510 -0.01059 0.85614 29 14 C 1S 0.03025 -0.00971 -0.00745 1.11901 30 1PX 0.22467 -0.01901 -0.01684 -0.01110 1.02284 31 1PY 0.02010 0.01500 0.01203 0.05837 -0.00965 32 1PZ 0.19350 -0.01896 0.00264 -0.00607 -0.03902 33 15 H 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0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99309 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98519 8 1PY 1.08812 9 1PZ 1.07115 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153908 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268432 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153904 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153908 2 H 0.137503 3 C -0.268432 4 H 0.134658 5 H 0.149202 6 C -0.153904 7 H 0.137502 8 C -0.268434 9 H 0.149204 10 H 0.134659 11 C -0.280330 12 H 0.137448 13 H 0.143855 14 C -0.280324 15 H 0.143854 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016406 3 C 0.015428 6 C -0.016402 8 C 0.015429 11 C 0.000973 14 C 0.000978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5517 N-N= 1.440469494973D+02 E-N=-2.461439214691D+02 KE=-2.102706425579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952665 -0.971433 3 O -0.926219 -0.941262 4 O -0.805963 -0.818324 5 O -0.751839 -0.777568 6 O -0.656496 -0.680204 7 O -0.619261 -0.613088 8 O -0.588253 -0.586488 9 O -0.530474 -0.499587 10 O -0.512343 -0.489805 11 O -0.501747 -0.505153 12 O -0.462291 -0.453823 13 O -0.461046 -0.480586 14 O -0.440217 -0.447710 15 O -0.429249 -0.457711 16 O -0.327549 -0.360861 17 O -0.325327 -0.354727 18 V 0.017320 -0.260072 19 V 0.030669 -0.254563 20 V 0.098261 -0.218328 21 V 0.184948 -0.168042 22 V 0.193658 -0.188135 23 V 0.209701 -0.151705 24 V 0.210099 -0.237065 25 V 0.216293 -0.211595 26 V 0.218228 -0.178888 27 V 0.224918 -0.243708 28 V 0.229014 -0.244548 29 V 0.234958 -0.245859 30 V 0.238252 -0.189014 31 V 0.239729 -0.207079 32 V 0.244456 -0.201746 33 V 0.244617 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102706425579D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|APS315|01-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.271378156,0.7 332691619,-0.2692657278|H,-1.8548192257,1.2571942994,-1.025891211|C,-0 .3743859756,1.4267429257,0.5170170791|H,-0.244871256,2.4949042252,0.40 3819934|H,-0.0578650368,1.0550350731,1.4865991442|C,-1.2933090707,-0.6 776586406,-0.2646007003|H,-1.8928228655,-1.1881927526,-1.0178066658|C, -0.4181730371,-1.3934488678,0.5263054985|H,-0.0900413566,-1.0253057709 ,1.4933802388|H,-0.3219591381,-2.4658521268,0.4202380448|C,1.444869856 1,0.6764526986,-0.2573232225|H,1.9863762711,1.2266211193,0.5019774014| H,1.2833755001,1.2283461148,-1.1754411773|C,1.4233422526,-0.7051283035 ,-0.2528512577|H,1.2445545275,-1.2576410874,-1.1673845585|H,1.94764547 05,-1.2669909882,0.50994922||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=4.541e-009|RMSF=2.735e-006|Dipole=0.2095158,-0.0030735,0.0 566869|PG=C01 [X(C6H10)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 14:32:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.271378156,0.7332691619,-0.2692657278 H,0,-1.8548192257,1.2571942994,-1.025891211 C,0,-0.3743859756,1.4267429257,0.5170170791 H,0,-0.244871256,2.4949042252,0.403819934 H,0,-0.0578650368,1.0550350731,1.4865991442 C,0,-1.2933090707,-0.6776586406,-0.2646007003 H,0,-1.8928228655,-1.1881927526,-1.0178066658 C,0,-0.4181730371,-1.3934488678,0.5263054985 H,0,-0.0900413566,-1.0253057709,1.4933802388 H,0,-0.3219591381,-2.4658521268,0.4202380448 C,0,1.4448698561,0.6764526986,-0.2573232225 H,0,1.9863762711,1.2266211193,0.5019774014 H,0,1.2833755001,1.2283461148,-1.1754411773 C,0,1.4233422526,-0.7051283035,-0.2528512577 H,0,1.2445545275,-1.2576410874,-1.1673845585 H,0,1.9476454705,-1.2669909882,0.50994922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1148 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1406 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3414 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7145 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9581 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7654 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9206 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3658 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0628 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.4051 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3416 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7137 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1405 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7654 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9587 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9196 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3995 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0676 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6096 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0764 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8862 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2049 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.901 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6503 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8896 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0755 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6104 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9019 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2031 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6944 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9563 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9346 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2593 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4788 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6303 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7459 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7484 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0029 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -175.0016 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 70.7934 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -52.0679 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 60.1513 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -54.0537 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -176.9149 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -53.1949 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -167.3999 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 69.7389 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.4733 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.263 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.6285 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.965 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7013 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9332 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0778 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7832 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.0136 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7279 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4111 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.208 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9269 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0659 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1373 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) -0.006 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.469 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -102.0179 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0021 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5229 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0098 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4802 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0052 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271378 0.733269 -0.269266 2 1 0 -1.854819 1.257194 -1.025891 3 6 0 -0.374386 1.426743 0.517017 4 1 0 -0.244871 2.494904 0.403820 5 1 0 -0.057865 1.055035 1.486599 6 6 0 -1.293309 -0.677659 -0.264601 7 1 0 -1.892823 -1.188193 -1.017807 8 6 0 -0.418173 -1.393449 0.526305 9 1 0 -0.090041 -1.025306 1.493380 10 1 0 -0.321959 -2.465852 0.420238 11 6 0 1.444870 0.676453 -0.257323 12 1 0 1.986376 1.226621 0.501977 13 1 0 1.283376 1.228346 -1.175441 14 6 0 1.423342 -0.705128 -0.252851 15 1 0 1.244555 -1.257641 -1.167385 16 1 0 1.947645 -1.266991 0.509949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 C 1.379761 2.144993 0.000000 4 H 2.147119 2.483532 1.081922 0.000000 5 H 2.158520 3.095565 1.085561 1.811244 0.000000 6 C 1.411106 2.153721 2.425665 3.407516 2.755948 7 H 2.153723 2.445696 3.391050 4.278080 3.830299 8 C 2.425659 3.391044 2.820547 3.894140 2.654630 9 H 2.755914 3.830271 2.654558 3.688223 2.080601 10 H 3.407519 4.278087 3.894151 4.961382 3.688295 11 C 2.716868 3.437427 2.114765 2.568872 2.332981 12 H 3.383959 4.134017 2.369277 2.568393 2.275488 13 H 2.755544 3.141889 2.377383 2.536488 2.985870 14 C 3.054632 3.898031 2.892991 3.668019 2.884066 15 H 3.331705 3.993812 3.558665 4.332282 3.753451 16 H 3.869151 4.815502 3.556414 4.355485 3.219895 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379765 2.144995 0.000000 9 H 2.158520 3.095580 1.085557 0.000000 10 H 2.147128 2.483546 1.081922 1.811241 0.000000 11 C 3.054717 3.898132 2.893008 2.883903 3.668086 12 H 3.869142 4.815522 3.556292 3.219560 4.355393 13 H 3.331935 3.994089 3.558794 3.753376 4.332481 14 C 2.716816 3.437362 2.114722 2.332845 2.568905 15 H 2.755386 3.141709 2.377329 2.985765 2.536589 16 H 3.383937 4.133938 2.369252 2.275459 2.568350 11 12 13 14 15 11 C 0.000000 12 H 1.082798 0.000000 13 H 1.083332 1.818776 0.000000 14 C 1.381756 2.149053 2.146878 0.000000 15 H 2.146871 3.083606 2.486303 1.083331 0.000000 16 H 2.149061 2.493926 3.083586 1.082796 1.818756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.260092 -0.705674 -0.285136 2 1 0 1.846178 -1.223016 -1.044242 3 6 0 0.379520 -1.410318 0.509728 4 1 0 0.265724 -2.480716 0.400848 5 1 0 0.064177 -1.040357 1.480362 6 6 0 1.260255 0.705432 -0.285103 7 1 0 1.846453 1.222679 -1.044187 8 6 0 0.379794 1.410229 0.509757 9 1 0 0.064256 1.040243 1.480314 10 1 0 0.266274 2.480666 0.400978 11 6 0 -1.456556 -0.690729 -0.253977 12 1 0 -1.984100 -1.246690 0.510912 13 1 0 -1.293069 -1.243075 -1.171470 14 6 0 -1.456345 0.691027 -0.254042 15 1 0 -1.292605 1.243228 -1.171577 16 1 0 -1.983844 1.247235 0.510697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990277 3.8662818 2.4556918 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.381229588035 -1.333530103730 -0.538828430552 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 H2 Shell 2 S 6 bf 5 - 5 3.488771732126 -2.311165910829 -1.973332135187 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 C3 Shell 3 SP 6 bf 6 - 9 0.717188092625 -2.665115577552 0.963246914815 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 H4 Shell 4 S 6 bf 10 - 10 0.502145420093 -4.687874609066 0.757492878608 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 H5 Shell 5 S 6 bf 11 - 11 0.121276831844 -1.965990693385 2.797478524249 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 C6 Shell 6 SP 6 bf 12 - 15 2.381535898477 1.333073660748 -0.538767118226 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 16 - 16 3.489290314876 2.310529141668 -1.973227239935 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 C8 Shell 8 SP 6 bf 17 - 20 0.717707462426 2.664945756556 0.963301844814 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 H9 Shell 9 S 6 bf 21 - 21 0.121425438140 1.965774841729 2.797387311262 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 H10 Shell 10 S 6 bf 22 - 22 0.503184459033 4.687779375437 0.757739129966 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 C11 Shell 11 SP 6 bf 23 - 26 -2.752492326693 -1.305287884420 -0.479947530706 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 27 - 27 -3.749405683164 -2.355903162994 0.965484296198 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 28 - 28 -2.443546164595 -2.349072033392 -2.213756885644 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 C14 Shell 14 SP 6 bf 29 - 32 -2.752093827666 1.305852407666 -0.480069675126 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 H15 Shell 15 S 6 bf 33 - 33 -2.442669011623 2.349360294523 -2.213959177436 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 34 - 34 -3.748922659956 2.356933200712 0.965077267810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469494973 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Ex1_TS_aps315.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=895124. 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) = 0.112860182696 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.75D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30402 0.28783 -0.26962 -0.18317 2 1PX -0.08916 -0.01586 -0.08313 -0.14990 -0.01602 3 1PY 0.06852 -0.06942 -0.20466 -0.20394 0.12113 4 1PZ 0.05900 -0.01163 0.06470 0.17739 -0.00870 5 2 H 1S 0.13872 -0.12363 0.13519 -0.18305 -0.11910 6 3 C 1S 0.34935 -0.08935 0.47058 0.36868 -0.04133 7 1PX 0.04148 -0.11783 0.05602 -0.05847 -0.16476 8 1PY 0.09845 -0.03981 -0.01113 -0.08495 -0.02306 9 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05069 10 4 H 1S 0.12145 -0.01631 0.22680 0.21652 0.00735 11 5 H 1S 0.16152 -0.00777 0.17524 0.23629 0.03395 12 6 C 1S 0.42078 -0.30399 -0.28785 -0.26962 0.18318 13 1PX -0.08919 -0.01585 0.08308 -0.14985 0.01605 14 1PY -0.06850 0.06944 -0.20466 0.20397 0.12113 15 1PZ 0.05900 -0.01161 -0.06471 0.17740 0.00872 16 7 H 1S 0.13873 -0.12361 -0.13520 -0.18306 0.11910 17 8 C 1S 0.34936 -0.08929 -0.47058 0.36868 0.04135 18 1PX 0.04146 -0.11782 -0.05604 -0.05846 0.16477 19 1PY -0.09846 0.03983 -0.01111 0.08495 -0.02309 20 1PZ -0.05786 0.03547 0.05757 0.12103 -0.05067 21 9 H 1S 0.16153 -0.00775 -0.17524 0.23629 -0.03395 22 10 H 1S 0.12145 -0.01628 -0.22680 0.21652 -0.00734 23 11 C 1S 0.27703 0.50618 0.11938 -0.12799 0.40901 24 1PX 0.04594 -0.04483 0.03281 0.05736 -0.03699 25 1PY 0.06285 0.14403 -0.08515 -0.08314 -0.27844 26 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00318 27 12 H 1S 0.11320 0.21068 0.07933 -0.01904 0.28971 28 13 H 1S 0.11891 0.19663 0.08208 -0.05941 0.27197 29 14 C 1S 0.27704 0.50619 -0.11931 -0.12798 -0.40901 30 1PX 0.04592 -0.04488 -0.03283 0.05738 0.03692 31 1PY -0.06286 -0.14401 -0.08517 0.08314 -0.27845 32 1PZ 0.01256 -0.00509 -0.01093 0.06219 0.00321 33 15 H 1S 0.11893 0.19664 -0.08206 -0.05941 -0.27196 34 16 H 1S 0.11320 0.21069 -0.07931 -0.01903 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.28061 0.00138 0.02505 -0.01989 0.01977 2 1PX 0.07043 0.13020 0.20764 0.18652 -0.14024 3 1PY -0.16663 -0.29725 0.03801 0.28609 0.05531 4 1PZ -0.11741 -0.23168 -0.13230 -0.16011 0.07083 5 2 H 1S 0.25961 0.24394 0.13828 0.04722 -0.10221 6 3 C 1S -0.23981 0.06009 -0.00921 -0.00422 -0.02878 7 1PX 0.14989 0.01544 -0.08310 -0.24086 0.00971 8 1PY 0.11918 -0.34622 -0.09871 -0.04817 0.04902 9 1PZ -0.25304 -0.15537 0.15884 0.30687 -0.14784 10 4 H 1S -0.18742 0.26313 0.05770 0.03527 -0.03387 11 5 H 1S -0.24394 -0.14805 0.10465 0.23687 -0.10528 12 6 C 1S -0.28061 0.00136 0.02506 -0.01990 0.01978 13 1PX -0.07046 0.13026 0.20764 0.18645 -0.14028 14 1PY -0.16664 0.29722 -0.03804 -0.28613 -0.05529 15 1PZ 0.11740 -0.23166 -0.13232 -0.16011 0.07084 16 7 H 1S -0.25962 0.24392 0.13830 0.04721 -0.10223 17 8 C 1S 0.23980 0.06010 -0.00924 -0.00421 -0.02877 18 1PX -0.14988 0.01552 -0.08309 -0.24087 0.00971 19 1PY 0.11918 0.34624 0.09872 0.04819 -0.04907 20 1PZ 0.25305 -0.15533 0.15882 0.30686 -0.14784 21 9 H 1S 0.24394 -0.14804 0.10462 0.23687 -0.10526 22 10 H 1S 0.18741 0.26314 0.05770 0.03526 -0.03391 23 11 C 1S 0.14377 0.01035 -0.00305 -0.02073 -0.02208 24 1PX -0.03185 -0.00563 -0.20020 0.10978 -0.11578 25 1PY -0.09364 -0.09573 -0.04459 -0.19079 -0.56139 26 1PZ -0.04969 -0.13626 0.42619 -0.22204 0.02992 27 12 H 1S 0.07764 -0.02117 0.28216 -0.07458 0.25519 28 13 H 1S 0.12471 0.11913 -0.24209 0.19874 0.17009 29 14 C 1S -0.14377 0.01034 -0.00304 -0.02074 -0.02209 30 1PX 0.03181 -0.00560 -0.20022 0.10985 -0.11562 31 1PY -0.09365 0.09571 0.04470 0.19073 0.56142 32 1PZ 0.04975 -0.13625 0.42617 -0.22204 0.02987 33 15 H 1S -0.12474 0.11911 -0.24209 0.19873 0.17007 34 16 H 1S -0.07763 -0.02115 0.28216 -0.07457 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.06367 0.02302 0.06560 -0.04697 0.02026 2 1PX -0.14275 0.28444 0.25143 -0.04248 0.14705 3 1PY 0.00406 -0.18487 -0.02563 -0.38705 0.00528 4 1PZ 0.20139 0.27630 -0.20648 -0.19838 -0.13769 5 2 H 1S -0.12696 0.05427 0.27270 0.22240 0.16195 6 3 C 1S 0.05073 -0.00699 -0.05269 -0.00572 -0.01051 7 1PX 0.08758 0.31303 -0.11349 -0.07417 -0.10602 8 1PY 0.48468 0.04629 0.01148 0.32990 0.05700 9 1PZ 0.11764 0.22598 0.29496 0.03728 0.23672 10 4 H 1S -0.34736 -0.08490 -0.05391 -0.26967 -0.06263 11 5 H 1S 0.18669 0.09109 0.20058 0.15842 0.18453 12 6 C 1S -0.06366 0.02315 -0.06557 -0.04696 -0.02030 13 1PX 0.14280 0.28485 -0.25091 -0.04226 -0.14723 14 1PY 0.00405 0.18484 -0.02518 0.38707 0.00549 15 1PZ -0.20131 0.27603 0.20695 -0.19851 0.13742 16 7 H 1S 0.12694 0.05468 -0.27256 0.22256 -0.16183 17 8 C 1S -0.05074 -0.00706 0.05268 -0.00574 0.01051 18 1PX -0.08739 0.31285 0.11410 -0.07437 0.10586 19 1PY 0.48471 -0.04647 0.01135 -0.32991 0.05678 20 1PZ -0.11758 0.22649 -0.29452 0.03743 -0.23677 21 9 H 1S -0.18668 0.09143 -0.20038 0.15857 -0.18445 22 10 H 1S 0.34734 -0.08504 0.05371 -0.26971 0.06248 23 11 C 1S 0.02236 0.01004 -0.00107 -0.00357 -0.00034 24 1PX -0.00030 -0.30311 -0.11940 0.16837 0.15860 25 1PY -0.00356 -0.03413 0.00182 -0.10866 0.00091 26 1PZ 0.04542 -0.18985 0.26963 0.04938 -0.37576 27 12 H 1S 0.03497 0.02475 0.20545 0.00892 -0.28241 28 13 H 1S -0.02444 0.09194 -0.19967 0.03124 0.27944 29 14 C 1S -0.02235 0.01004 0.00110 -0.00357 0.00033 30 1PX 0.00023 -0.30338 0.11890 0.16850 -0.15844 31 1PY -0.00350 0.03420 0.00185 0.10861 0.00101 32 1PZ -0.04549 -0.18921 -0.26996 0.04919 0.37585 33 15 H 1S 0.02449 0.09145 0.19985 0.03138 -0.27947 34 16 H 1S -0.03495 0.02527 -0.20539 0.00875 0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00048 0.00636 -0.00425 -0.01676 0.05367 2 1PX 0.20671 0.34175 -0.22888 -0.34367 0.30371 3 1PY -0.03530 -0.02186 0.04737 0.00932 -0.00293 4 1PZ 0.25422 0.29652 -0.20899 -0.29249 0.29851 5 2 H 1S -0.05375 -0.00663 -0.03356 0.01097 -0.00100 6 3 C 1S -0.05755 -0.04445 -0.08130 0.01819 0.04926 7 1PX 0.46804 0.03506 0.47983 0.03028 -0.34797 8 1PY -0.16015 -0.03819 -0.14476 0.00640 0.09826 9 1PZ 0.26431 -0.04258 0.28357 0.02154 -0.17986 10 4 H 1S 0.04133 0.00871 0.00709 0.00185 0.02129 11 5 H 1S -0.00666 -0.09703 0.01203 0.07275 -0.01735 12 6 C 1S 0.00049 0.00636 -0.00425 0.01677 -0.05368 13 1PX -0.20649 0.34188 -0.22895 0.34363 -0.30371 14 1PY -0.03525 0.02179 -0.04732 0.00923 -0.00285 15 1PZ -0.25402 0.29669 -0.20905 0.29246 -0.29852 16 7 H 1S 0.05373 -0.00667 -0.03354 -0.01098 0.00101 17 8 C 1S 0.05752 -0.04449 -0.08129 -0.01822 -0.04925 18 1PX -0.46802 0.03538 0.47984 -0.03018 0.34800 19 1PY -0.15997 0.03830 0.14461 0.00644 0.09815 20 1PZ -0.26440 -0.04242 0.28363 -0.02149 0.17991 21 9 H 1S 0.00659 -0.09705 0.01203 -0.07275 0.01733 22 10 H 1S -0.04131 0.00874 0.00710 -0.00185 -0.02128 23 11 C 1S 0.02558 0.07511 0.04536 -0.07011 -0.05848 24 1PX -0.21782 0.47740 0.21416 -0.48715 -0.34847 25 1PY -0.02270 -0.10006 -0.04219 0.07035 0.05635 26 1PZ -0.10887 0.18578 0.09086 -0.19696 -0.14644 27 12 H 1S 0.05219 0.01005 0.04854 0.04305 -0.00080 28 13 H 1S 0.07567 0.02350 0.04274 0.03129 0.00197 29 14 C 1S -0.02553 0.07514 0.04535 0.07013 0.05849 30 1PX 0.21811 0.47724 0.21405 0.48719 0.34847 31 1PY -0.02271 0.09995 0.04212 0.07024 0.05627 32 1PZ 0.10901 0.18577 0.09084 0.19703 0.14649 33 15 H 1S -0.07566 0.02351 0.04274 -0.03127 -0.00194 34 16 H 1S -0.05220 0.01012 0.04856 -0.04307 0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.14342 0.07213 -0.00617 0.02412 0.24195 2 1PX 0.05719 -0.29666 0.00660 -0.00118 -0.07226 3 1PY 0.56922 -0.06224 -0.03706 -0.01715 -0.15069 4 1PZ -0.04735 0.29521 0.00636 0.00457 0.06970 5 2 H 1S 0.11077 0.31076 -0.01455 -0.02075 -0.16610 6 3 C 1S 0.03954 -0.14401 -0.02925 -0.01861 -0.14533 7 1PX 0.13005 -0.22017 -0.00110 -0.00920 -0.10940 8 1PY 0.22590 -0.08926 0.00184 -0.04000 -0.40399 9 1PZ -0.02701 0.31192 -0.00553 -0.01831 -0.07996 10 4 H 1S 0.24693 0.04556 0.02652 -0.02831 -0.29827 11 5 H 1S -0.07519 -0.20588 0.01961 0.03861 0.28608 12 6 C 1S -0.14341 0.07214 0.00628 0.02409 0.24201 13 1PX -0.05708 -0.29666 -0.00662 -0.00117 -0.07231 14 1PY 0.56924 0.06228 -0.03699 0.01733 0.15070 15 1PZ 0.04739 0.29521 -0.00634 0.00460 0.06974 16 7 H 1S -0.11076 0.31076 0.01447 -0.02080 -0.16608 17 8 C 1S -0.03955 -0.14402 0.02918 -0.01874 -0.14536 18 1PX -0.12999 -0.22018 0.00106 -0.00920 -0.10934 19 1PY 0.22594 0.08927 0.00203 0.03999 0.40402 20 1PZ 0.02703 0.31192 0.00547 -0.01830 -0.07983 21 9 H 1S 0.07520 -0.20588 -0.01946 0.03867 0.28600 22 10 H 1S -0.24693 0.04558 -0.02666 -0.02819 -0.29824 23 11 C 1S 0.01088 0.00308 0.20510 -0.02536 -0.01620 24 1PX 0.00024 0.01142 0.06864 0.17198 -0.00050 25 1PY 0.02359 -0.00187 0.62753 0.01990 0.01620 26 1PZ 0.00049 -0.00453 0.02512 -0.39938 0.04771 27 12 H 1S 0.00907 0.00538 0.16637 0.41205 -0.02799 28 13 H 1S 0.00329 -0.00746 0.16588 -0.36608 0.06334 29 14 C 1S -0.01088 0.00309 -0.20522 -0.02449 -0.01619 30 1PX -0.00023 0.01143 -0.06770 0.17235 -0.00050 31 1PY 0.02359 0.00184 0.62745 -0.02270 -0.01620 32 1PZ -0.00048 -0.00453 -0.02691 -0.39924 0.04773 33 15 H 1S -0.00328 -0.00746 -0.16745 -0.36537 0.06335 34 16 H 1S -0.00908 0.00538 -0.16458 0.41278 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35223 0.34029 -0.00627 0.07375 0.15144 2 1PX -0.24865 0.13160 0.05832 0.04252 -0.07858 3 1PY -0.03120 0.05531 0.03319 -0.00477 0.28445 4 1PZ 0.17397 -0.15563 -0.08056 -0.07036 0.10163 5 2 H 1S -0.04821 -0.39976 -0.05180 -0.11420 0.11023 6 3 C 1S -0.21334 -0.16690 0.39968 0.00827 0.18660 7 1PX -0.23197 0.01930 -0.04584 0.01075 -0.05092 8 1PY -0.03878 -0.11581 -0.14265 -0.01534 -0.36974 9 1PZ 0.34145 -0.15119 0.14480 0.01119 -0.00777 10 4 H 1S 0.14847 -0.00137 -0.38441 -0.00008 -0.43422 11 5 H 1S -0.20145 0.31415 -0.32121 0.00306 -0.02471 12 6 C 1S -0.35218 -0.34032 -0.00631 -0.07376 -0.15137 13 1PX 0.24862 -0.13159 0.05827 -0.04253 0.07867 14 1PY -0.03121 0.05532 -0.03319 -0.00476 0.28449 15 1PZ -0.17394 0.15565 -0.08050 0.07037 -0.10165 16 7 H 1S 0.04819 0.39981 -0.05172 0.11421 -0.11032 17 8 C 1S 0.21333 0.16686 0.39968 -0.00834 -0.18662 18 1PX 0.23196 -0.01933 -0.04584 -0.01074 0.05080 19 1PY -0.03869 -0.11586 0.14265 -0.01536 -0.36978 20 1PZ -0.34144 0.15115 0.14484 -0.01122 0.00779 21 9 H 1S 0.20149 -0.31412 -0.32126 -0.00299 0.02467 22 10 H 1S -0.14856 0.00144 -0.38441 0.00015 0.43427 23 11 C 1S -0.00715 -0.08894 0.09922 0.47080 0.02683 24 1PX 0.01920 0.03849 -0.02251 -0.13198 0.00497 25 1PY -0.00769 -0.02378 -0.06791 0.03111 0.04025 26 1PZ 0.00275 -0.01452 -0.01958 0.06233 -0.02914 27 12 H 1S 0.00311 0.07163 -0.07823 -0.40773 0.02320 28 13 H 1S 0.00440 0.03594 -0.10353 -0.25303 -0.01888 29 14 C 1S 0.00715 0.08894 0.09915 -0.47079 -0.02679 30 1PX -0.01919 -0.03850 -0.02248 0.13200 -0.00497 31 1PY -0.00769 -0.02377 0.06789 0.03107 0.04028 32 1PZ -0.00276 0.01453 -0.01958 -0.06230 0.02913 33 15 H 1S -0.00440 -0.03593 -0.10347 0.25304 0.01885 34 16 H 1S -0.00310 -0.07164 -0.07817 0.40771 -0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.29821 0.01270 0.01751 0.06275 2 1PX -0.06806 -0.01018 0.03857 0.19796 3 1PY 0.24349 0.02366 -0.01500 -0.05207 4 1PZ 0.12825 0.01389 -0.02871 -0.26131 5 2 H 1S 0.39643 0.01076 -0.05134 -0.28375 6 3 C 1S 0.09240 -0.00084 0.10174 0.31166 7 1PX 0.12660 -0.00478 -0.04615 -0.02342 8 1PY -0.14326 -0.02435 0.01133 0.08961 9 1PZ -0.22877 -0.01025 0.05693 0.17358 10 4 H 1S -0.19920 -0.02458 -0.06161 -0.10419 11 5 H 1S 0.17204 0.01556 -0.12839 -0.38433 12 6 C 1S -0.29821 -0.01261 0.01756 -0.06277 13 1PX -0.06808 0.01041 0.03847 -0.19799 14 1PY -0.24341 0.02374 0.01486 -0.05206 15 1PZ 0.12819 -0.01406 -0.02856 0.26132 16 7 H 1S 0.39636 -0.01105 -0.05121 0.28379 17 8 C 1S 0.09237 0.00148 0.10167 -0.31168 18 1PX 0.12665 0.00450 -0.04619 0.02348 19 1PY 0.14316 -0.02439 -0.01119 0.08964 20 1PZ -0.22873 0.01058 0.05683 -0.17361 21 9 H 1S 0.17202 -0.01633 -0.12823 0.38439 22 10 H 1S -0.19910 0.02417 -0.06171 0.10419 23 11 C 1S -0.04502 -0.10867 -0.35889 -0.06474 24 1PX 0.00378 -0.16382 0.05281 -0.01036 25 1PY 0.03317 -0.00438 0.27295 0.01616 26 1PZ 0.00743 0.45133 0.04610 -0.00116 27 12 H 1S 0.04080 -0.27008 0.33224 0.05592 28 13 H 1S 0.04555 0.42746 0.37295 0.05663 29 14 C 1S -0.04504 0.10648 -0.35955 0.06480 30 1PX 0.00375 0.16417 0.05175 0.01036 31 1PY -0.03317 -0.00614 -0.27294 0.01621 32 1PZ 0.00748 -0.45101 0.04889 0.00113 33 15 H 1S 0.04559 -0.42517 0.37555 -0.05671 34 16 H 1S 0.04078 0.27207 0.33060 -0.05598 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05277 1.00955 3 1PY -0.02899 -0.02693 0.99309 4 1PZ -0.03462 -0.00523 0.02304 1.05071 5 2 H 1S 0.56720 0.42543 -0.38010 -0.56417 0.86250 6 3 C 1S 0.29853 -0.36410 -0.23881 0.25178 -0.01270 7 1PX 0.33400 0.19647 -0.30664 0.62765 -0.01419 8 1PY 0.25609 -0.34417 -0.06646 0.12768 -0.00702 9 1PZ -0.27039 0.51657 0.18074 0.07674 0.02011 10 4 H 1S -0.01343 0.01604 0.00251 -0.00266 -0.01991 11 5 H 1S 0.00167 0.02994 0.00606 0.00069 0.07758 12 6 C 1S 0.28490 0.01664 0.48756 0.03090 -0.01954 13 1PX 0.01652 0.36983 0.01347 0.24243 -0.00765 14 1PY -0.48757 -0.01371 -0.64804 -0.01658 0.01995 15 1PZ 0.03087 0.24244 0.01648 0.31144 -0.01000 16 7 H 1S -0.01954 -0.00766 -0.01995 -0.01000 -0.01510 17 8 C 1S -0.00276 -0.00709 -0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00220 -0.02565 -0.02080 0.05911 19 1PY 0.01311 0.01876 0.01553 0.00114 -0.02668 20 1PZ -0.00890 -0.01476 0.00069 -0.01488 -0.02001 21 9 H 1S -0.01653 -0.03882 -0.01708 -0.03439 0.00759 22 10 H 1S 0.04892 0.00309 0.06705 0.00971 -0.01274 23 11 C 1S -0.00181 0.02101 -0.00429 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13 14 15 11 5 H 1S 0.85080 12 6 C 1S -0.01653 1.10056 13 1PX -0.03882 0.05278 1.00956 14 1PY 0.01709 0.02898 0.02692 0.99308 15 1PZ -0.03439 -0.03461 -0.00523 -0.02304 1.05070 16 7 H 1S 0.00759 0.56720 0.42552 0.38003 -0.56414 17 8 C 1S 0.00452 0.29853 -0.36405 0.23887 0.25178 18 1PX -0.00086 0.33396 0.19655 0.30656 0.62764 19 1PY -0.01640 -0.25615 0.34407 -0.06659 -0.12783 20 1PZ 0.00241 -0.27039 0.51658 -0.18085 0.07678 21 9 H 1S 0.04882 0.00167 0.02993 -0.00607 0.00068 22 10 H 1S 0.00060 -0.01343 0.01604 -0.00252 -0.00266 23 11 C 1S 0.00530 -0.00625 0.03933 0.00578 0.02948 24 1PX 0.02222 -0.01331 0.21620 0.02317 0.17253 25 1PY 0.00135 0.00012 -0.02935 -0.00578 -0.02465 26 1PZ 0.01234 -0.00548 0.08627 0.01108 0.06739 27 12 H 1S 0.00609 0.00203 -0.00865 -0.00212 -0.00719 28 13 H 1S 0.00105 0.00161 -0.00247 0.00098 -0.00103 29 14 C 1S -0.00851 -0.00181 0.02101 0.00428 0.02367 30 1PX -0.05383 -0.00221 -0.00770 0.00049 -0.01322 31 1PY -0.00733 -0.00068 0.02388 0.00598 0.02096 32 1PZ -0.01924 0.00571 0.00273 0.00784 0.00325 33 15 H 1S 0.00253 0.00072 0.02823 0.00428 0.02077 34 16 H 1S 0.00585 0.00801 0.03162 0.00794 0.03353 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03118 0.98519 19 1PY 0.00702 0.03049 0.00294 1.08813 20 1PZ 0.02011 0.03545 -0.02439 -0.04793 1.07115 21 9 H 1S 0.07758 0.55216 -0.24679 -0.30650 0.70772 22 10 H 1S -0.01991 0.55287 -0.07268 0.80674 -0.10558 23 11 C 1S 0.00346 -0.00427 -0.00868 0.00408 -0.01254 24 1PX 0.00330 -0.03245 0.00867 0.00738 -0.01816 25 1PY -0.00007 0.00092 0.02250 0.01017 0.01456 26 1PZ 0.00161 -0.01398 0.00303 0.00281 -0.00979 27 12 H 1S 0.00247 0.00897 -0.03439 -0.01417 -0.02079 28 13 H 1S 0.00308 0.00882 -0.03341 -0.01341 -0.01842 29 14 C 1S 0.00421 0.01374 -0.10901 -0.04824 -0.06670 30 1PX 0.02530 0.13453 -0.39981 -0.14901 -0.22198 31 1PY 0.00142 0.01942 -0.08576 -0.01731 -0.04989 32 1PZ 0.00861 0.04805 -0.17384 -0.05795 -0.09427 33 15 H 1S 0.00670 0.00666 -0.01388 -0.00271 -0.01079 34 16 H 1S 0.00015 -0.00043 -0.02490 -0.00039 -0.01253 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX -0.05383 -0.00543 -0.01112 1.02285 25 1PY 0.00735 0.01367 -0.05838 0.00964 1.02275 26 1PZ -0.01923 -0.00214 -0.00607 -0.03901 0.00816 27 12 H 1S 0.00585 -0.00197 0.55473 -0.38386 -0.39850 28 13 H 1S 0.00253 -0.00233 0.55445 0.14423 -0.39659 29 14 C 1S 0.00531 -0.00498 0.30558 0.07406 0.49431 30 1PX 0.02224 -0.00256 0.07390 0.66168 -0.05196 31 1PY -0.00135 0.00106 -0.49433 0.05161 -0.64642 32 1PZ 0.01235 -0.00025 0.03030 0.22472 -0.02009 33 15 H 1S 0.00105 0.00619 -0.00745 -0.01684 -0.01202 34 16 H 1S 0.00609 0.00681 -0.00971 -0.01903 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59523 0.86255 28 13 H 1S -0.69510 -0.01059 0.85614 29 14 C 1S 0.03025 -0.00971 -0.00745 1.11901 30 1PX 0.22467 -0.01901 -0.01684 -0.01110 1.02284 31 1PY 0.02010 0.01500 0.01203 0.05837 -0.00965 32 1PZ 0.19350 -0.01896 0.00264 -0.00607 -0.03902 33 15 H 1S 0.00265 0.07692 -0.02616 0.55444 0.14439 34 16 H 1S -0.01896 -0.02606 0.07692 0.55473 -0.38381 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00814 1.11572 33 15 H 1S 0.39647 -0.69514 0.85615 34 16 H 1S 0.39868 0.59514 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00955 3 1PY 0.00000 0.00000 0.99309 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX 0.00000 0.98519 8 1PY 0.00000 0.00000 1.08812 9 1PZ 0.00000 0.00000 0.00000 1.07115 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99309 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98519 8 1PY 1.08812 9 1PZ 1.07115 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153908 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268432 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153904 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153908 2 H 0.137503 3 C -0.268432 4 H 0.134658 5 H 0.149202 6 C -0.153904 7 H 0.137502 8 C -0.268434 9 H 0.149204 10 H 0.134659 11 C -0.280330 12 H 0.137448 13 H 0.143855 14 C -0.280324 15 H 0.143854 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016406 3 C 0.015428 6 C -0.016402 8 C 0.015429 11 C 0.000973 14 C 0.000978 APT charges: 1 1 C -0.194384 2 H 0.154268 3 C -0.219712 4 H 0.154922 5 H 0.122228 6 C -0.194377 7 H 0.154272 8 C -0.219724 9 H 0.122226 10 H 0.154930 11 C -0.303766 12 H 0.150694 13 H 0.135707 14 C -0.303753 15 H 0.135696 16 H 0.150698 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040115 3 C 0.057439 6 C -0.040105 8 C 0.057431 11 C -0.017365 14 C -0.017359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5517 N-N= 1.440469494973D+02 E-N=-2.461439214688D+02 KE=-2.102706425590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952665 -0.971433 3 O -0.926219 -0.941262 4 O -0.805963 -0.818324 5 O -0.751839 -0.777568 6 O -0.656496 -0.680204 7 O -0.619261 -0.613088 8 O -0.588253 -0.586488 9 O -0.530474 -0.499587 10 O -0.512343 -0.489805 11 O -0.501747 -0.505153 12 O -0.462291 -0.453823 13 O -0.461046 -0.480586 14 O -0.440217 -0.447710 15 O -0.429249 -0.457711 16 O -0.327549 -0.360861 17 O -0.325327 -0.354727 18 V 0.017320 -0.260072 19 V 0.030669 -0.254563 20 V 0.098261 -0.218328 21 V 0.184948 -0.168042 22 V 0.193658 -0.188135 23 V 0.209701 -0.151705 24 V 0.210099 -0.237065 25 V 0.216293 -0.211595 26 V 0.218228 -0.178888 27 V 0.224918 -0.243708 28 V 0.229014 -0.244548 29 V 0.234958 -0.245859 30 V 0.238252 -0.189014 31 V 0.239729 -0.207079 32 V 0.244456 -0.201746 33 V 0.244617 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102706425590D+01 Exact polarizability: 62.759 0.001 67.157 -6.715 0.001 33.561 Approx polarizability: 52.475 0.002 60.151 -7.643 0.001 24.973 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 --- -948.7025 -2.0747 -1.0710 -0.1623 -0.0063 2.7368 Low frequencies --- 4.0896 145.0724 200.5167 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136341 4.9024913 3.6310431 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 -- -948.7025 145.0724 200.5167 Red. masses -- 6.8318 2.0454 4.7271 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7386 0.5779 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 3 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 4 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 5 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3209 355.0638 406.8566 Red. masses -- 2.6565 2.7485 2.0294 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6345 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 1 0.33 0.04 0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 3 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 4 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 5 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 6 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 0.33 -0.04 0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 -0.20 0.00 0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4387 592.4161 662.0065 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2342 5.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 3 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 4 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 5 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9309 796.7731 863.1631 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7662 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 2 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 3 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 4 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 5 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9623 924.1985 927.0294 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9095 26.7724 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 2 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 3 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 4 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 5 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6972 973.5321 1035.6165 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4582 2.0764 0.7641 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 2 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 3 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 4 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 5 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8435 1092.2892 1092.6679 Red. masses -- 1.4826 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1482 111.4056 2.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 2 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 3 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 4 1 0.39 0.05 -0.28 0.26 -0.04 0.15 -0.32 0.03 -0.09 5 1 -0.15 -0.31 0.10 0.34 -0.05 0.11 -0.32 0.13 -0.15 6 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 9 1 0.15 -0.31 -0.10 0.32 0.05 0.11 0.33 0.14 0.15 10 1 -0.39 0.05 0.28 0.25 0.04 0.15 0.33 0.03 0.10 11 6 0.03 0.00 0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.13 0.02 -0.08 0.31 -0.08 0.16 -0.26 0.09 -0.13 13 1 -0.20 0.04 -0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 0.13 0.02 0.08 0.30 0.07 0.16 0.27 0.09 0.14 22 23 24 A A A Frequencies -- 1132.4205 1176.4490 1247.8559 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3245 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 3 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 4 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 5 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0856 1306.1364 1324.1655 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3240 23.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 3 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 5 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2368 1388.7149 1443.9893 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1471 2.4654 4.7921 IR Inten -- 9.6727 15.5365 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 2 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 3 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 4 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 5 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.06 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9190 1609.7451 2704.6696 Red. masses -- 8.9516 7.0485 1.0872 Frc consts -- 13.6018 10.7613 4.6858 IR Inten -- 1.6013 0.1671 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 2 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 3 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 4 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 5 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7074 2711.7423 2735.7951 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4408 10.0150 86.9574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 5 1 -0.18 0.16 0.53 -0.16 0.16 0.49 -0.01 0.01 0.03 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 10 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0753 2758.4336 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8864 90.8044 28.1736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 3 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 4 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 5 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7486 2771.6702 2774.1338 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0380 24.7824 140.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 3 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 4 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 5 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 10 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25911 466.78988 734.92169 X 0.99964 0.00005 -0.02685 Y -0.00005 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39903 3.86628 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.9 (Joules/Mol) 81.09343 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.50 391.81 510.86 585.38 (Kelvin) 672.54 852.35 952.48 1025.75 1146.38 1241.90 1291.97 1329.71 1333.79 1373.59 1400.69 1490.02 1507.61 1571.56 1572.10 1629.30 1692.65 1795.38 1867.65 1879.24 1905.18 1911.03 1998.05 2077.58 2310.56 2316.06 3891.41 3897.22 3901.59 3936.19 3959.62 3968.77 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129088D-45 -45.889113 -105.663588 Total V=0 0.357037D+14 13.552714 31.206277 Vib (Bot) 0.328876D-58 -58.482967 -134.662009 Vib (Bot) 1 0.139967D+01 0.146024 0.336234 Vib (Bot) 2 0.994211D+00 -0.002521 -0.005806 Vib (Bot) 3 0.708841D+00 -0.149451 -0.344125 Vib (Bot) 4 0.517908D+00 -0.285748 -0.657958 Vib (Bot) 5 0.435872D+00 -0.360641 -0.830407 Vib (Bot) 6 0.361625D+00 -0.441741 -1.017146 Vib (Bot) 7 0.254016D+00 -0.595139 -1.370357 Vib (V=0) 0.909619D+01 0.958860 2.207856 Vib (V=0) 1 0.198629D+01 0.298043 0.686270 Vib (V=0) 2 0.161286D+01 0.207596 0.478009 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121988D+01 0.086317 0.198753 Vib (V=0) 5 0.116331D+01 0.065697 0.151272 Vib (V=0) 6 0.111707D+01 0.048080 0.110707 Vib (V=0) 7 0.106082D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008991 0.000000046 0.000000108 2 1 0.000002050 -0.000000478 -0.000001878 3 6 0.000001719 0.000001308 0.000000468 4 1 0.000000797 -0.000000064 0.000000227 5 1 0.000005893 -0.000002250 -0.000005945 6 6 -0.000003514 -0.000001175 0.000000307 7 1 -0.000000025 0.000000322 -0.000000224 8 6 -0.000000758 0.000003290 0.000000111 9 1 0.000001173 0.000000353 0.000000233 10 1 0.000002156 0.000001103 -0.000001710 11 6 -0.000001760 0.000001026 0.000006658 12 1 0.000000488 0.000000171 -0.000001501 13 1 -0.000003771 -0.000000156 0.000002944 14 6 0.000006932 -0.000004157 -0.000001767 15 1 -0.000000260 0.000000178 -0.000000558 16 1 -0.000002126 0.000000483 0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008991 RMS 0.000002736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008564 RMS 0.000002119 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06241 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R11 R6 R14 R3 D43 1 0.59266 0.59266 -0.16021 0.15735 0.15619 D39 D20 D5 R8 R2 1 -0.15618 -0.13974 0.13973 -0.13640 -0.13639 Angle between quadratic step and forces= 62.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R3 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 3.99633 0.00000 0.00000 -0.00006 -0.00006 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99625 0.00000 0.00000 0.00002 0.00002 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A3 2.10687 0.00000 0.00000 -0.00002 -0.00002 2.10684 A4 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A5 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A6 1.74394 0.00001 0.00000 0.00007 0.00007 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78133 0.00000 0.00000 0.00001 0.00001 1.78134 A9 1.52551 -0.00001 0.00000 -0.00014 -0.00014 1.52537 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74393 0.00001 0.00000 0.00008 0.00008 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52541 0.00000 0.00000 -0.00004 -0.00004 1.52537 A18 1.78142 0.00000 0.00000 -0.00007 -0.00007 1.78134 A19 1.56398 0.00000 0.00000 0.00002 0.00002 1.56401 A20 1.57213 0.00000 0.00000 -0.00004 -0.00004 1.57209 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A23 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91790 A26 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57209 A27 1.56400 0.00000 0.00000 0.00001 0.00001 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 0.01212 0.00000 0.00000 0.00007 0.00007 0.01219 D2 2.73940 0.00000 0.00000 0.00013 0.00013 2.73953 D3 -1.91872 0.00000 0.00000 0.00001 0.00001 -1.91871 D4 2.97159 0.00000 0.00000 0.00001 0.00001 2.97159 D5 -0.58431 0.00000 0.00000 0.00006 0.00006 -0.58425 D6 1.04075 0.00000 0.00000 -0.00006 -0.00006 1.04069 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.96262 0.00000 0.00000 -0.00001 -0.00001 2.96261 D9 -2.96267 0.00000 0.00000 0.00005 0.00005 -2.96261 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -3.05435 0.00000 0.00000 -0.00009 -0.00009 -3.05445 D12 1.23558 0.00000 0.00000 -0.00009 -0.00009 1.23549 D13 -0.90876 0.00000 0.00000 -0.00007 -0.00007 -0.90882 D14 1.04984 0.00000 0.00000 -0.00013 -0.00013 1.04971 D15 -0.94341 0.00000 0.00000 -0.00012 -0.00012 -0.94354 D16 -3.08775 0.00000 0.00000 -0.00011 -0.00011 -3.08785 D17 -0.92843 0.00000 0.00000 -0.00011 -0.00011 -0.92854 D18 -2.92168 0.00000 0.00000 -0.00011 -0.00011 -2.92179 D19 1.21717 0.00000 0.00000 -0.00009 -0.00009 1.21709 D20 0.58422 0.00000 0.00000 0.00003 0.00003 0.58425 D21 -2.97165 0.00000 0.00000 0.00005 0.00005 -2.97159 D22 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D23 -2.73956 0.00000 0.00000 0.00003 0.00003 -2.73953 D24 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D25 1.91870 0.00000 0.00000 0.00002 0.00002 1.91871 D26 0.90893 0.00000 0.00000 -0.00011 -0.00011 0.90882 D27 -1.23540 0.00000 0.00000 -0.00009 -0.00009 -1.23549 D28 3.05456 0.00000 0.00000 -0.00012 -0.00012 3.05445 D29 -1.21698 0.00000 0.00000 -0.00010 -0.00010 -1.21709 D30 2.92188 0.00000 0.00000 -0.00009 -0.00009 2.92179 D31 0.92865 0.00000 0.00000 -0.00012 -0.00012 0.92854 D32 3.08796 0.00000 0.00000 -0.00010 -0.00010 3.08785 D33 0.94363 0.00000 0.00000 -0.00009 -0.00009 0.94354 D34 -1.04959 0.00000 0.00000 -0.00012 -0.00012 -1.04971 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D36 1.78842 0.00000 0.00000 0.00005 0.00005 1.78847 D37 -1.78055 0.00000 0.00000 0.00012 0.00012 -1.78043 D38 1.78027 0.00000 0.00000 0.00015 0.00015 1.78043 D39 -2.71439 0.00000 0.00000 0.00010 0.00010 -2.71429 D40 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D41 -1.78862 0.00000 0.00000 0.00015 0.00015 -1.78847 D42 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D43 2.71412 0.00000 0.00000 0.00017 0.00017 2.71429 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.015334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1406 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3414 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7145 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9581 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7654 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9206 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3658 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0628 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.4051 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3416 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7137 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1405 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7654 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9587 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9196 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3658 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3995 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0676 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6096 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0764 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8862 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2049 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.901 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6503 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8896 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0755 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6104 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9019 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2031 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6944 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9563 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9346 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2593 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4788 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6303 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7459 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7484 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -175.0016 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 70.7934 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -52.0679 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 60.1513 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -54.0537 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -176.9149 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -53.1949 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -167.3999 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 69.7389 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4733 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.263 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6285 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.965 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7013 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9332 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0778 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7832 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.0136 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7279 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4111 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.208 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9269 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0659 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1373 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) -0.006 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.469 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.0179 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0021 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5229 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0098 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4802 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0052 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|APS315|01-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.271378156,0.7332691619,-0.2692657278|H,-1.85 48192257,1.2571942994,-1.025891211|C,-0.3743859756,1.4267429257,0.5170 170791|H,-0.244871256,2.4949042252,0.403819934|H,-0.0578650368,1.05503 50731,1.4865991442|C,-1.2933090707,-0.6776586406,-0.2646007003|H,-1.89 28228655,-1.1881927526,-1.0178066658|C,-0.4181730371,-1.3934488678,0.5 263054985|H,-0.0900413566,-1.0253057709,1.4933802388|H,-0.3219591381,- 2.4658521268,0.4202380448|C,1.4448698561,0.6764526986,-0.2573232225|H, 1.9863762711,1.2266211193,0.5019774014|H,1.2833755001,1.2283461148,-1. 1754411773|C,1.4233422526,-0.7051283035,-0.2528512577|H,1.2445545275,- 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.00000118,-0.00000031,0.00000003,-0.00000032,0.00000022,0.00000076,-0. 00000329,-0.00000011,-0.00000117,-0.00000035,-0.00000023,-0.00000216,- 0.00000110,0.00000171,0.00000176,-0.00000103,-0.00000666,-0.00000049,- 0.00000017,0.00000150,0.00000377,0.00000016,-0.00000294,-0.00000693,0. 00000416,0.00000177,0.00000026,-0.00000018,0.00000056,0.00000213,-0.00 000048,-0.00000253|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 14:32:43 2018.