Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8576. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYIN G ALL AGAIN\reoprtimisation to TS ex 1.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; -------------------------- reoprtimisation to TS ex 1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29245 0.32075 0. C 0.43526 -0.48248 -0.81152 C 0.26647 -1.91562 -0.8067 C -0.63185 -2.52072 0.00792 H 1.0585 -0.06454 -1.60268 H 0.77358 -2.47261 -1.59477 H -0.86223 -3.57466 -0.07683 H -0.97878 -2.07938 0.93657 H -0.74364 -0.02076 0.92498 H -0.27946 1.39793 -0.09622 C -2.32608 -0.23503 -0.76647 H -2.70297 0.38869 0.03318 H -2.03592 0.31104 -1.65496 C -2.466 -1.58157 -0.76272 H -2.9786 -2.10603 0.03395 H -2.30838 -2.17649 -1.65418 Add virtual bond connecting atoms C11 and C1 Dist= 4.24D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.40D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H8 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0843 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2432 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4431 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3553 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1913 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3538 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.2339 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.0774 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 97.7857 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 113.2389 calculate D2E/DX2 analytically ! ! A5 A(10,1,11) 103.1355 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.6205 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.9752 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 116.7389 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5306 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 116.7815 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 120.9794 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 121.9303 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 123.006 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 98.7117 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 113.2699 calculate D2E/DX2 analytically ! ! A16 A(7,4,14) 102.1709 calculate D2E/DX2 analytically ! ! A17 A(1,9,12) 88.0538 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.4358 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 84.9776 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8271 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 111.5925 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 99.2018 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1545 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.3687 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1227 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8407 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 85.9969 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 86.1306 calculate D2E/DX2 analytically ! ! A29 A(8,14,11) 98.6091 calculate D2E/DX2 analytically ! ! A30 A(8,14,15) 70.0946 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 113.1371 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1891 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.9328 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1011 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 23.808 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) -165.8475 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -170.8678 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -0.5232 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -59.9891 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 110.3554 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -115.9721 calculate D2E/DX2 analytically ! ! D8 D(10,1,9,12) 77.5385 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 174.4401 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -70.7822 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 51.6114 calculate D2E/DX2 analytically ! ! D12 D(10,1,11,12) -59.9464 calculate D2E/DX2 analytically ! ! D13 D(10,1,11,13) 54.8312 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,14) 177.2249 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.2223 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,6) 170.6653 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,4) -170.5114 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,6) -0.0685 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) 171.4202 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -24.8671 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 61.1281 calculate D2E/DX2 analytically ! ! D22 D(6,3,4,7) 1.3756 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,8) 165.0883 calculate D2E/DX2 analytically ! ! D24 D(6,3,4,14) -108.9165 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -52.5272 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -175.379 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 70.1008 calculate D2E/DX2 analytically ! ! D28 D(7,4,14,11) -178.0066 calculate D2E/DX2 analytically ! ! D29 D(7,4,14,15) 59.1416 calculate D2E/DX2 analytically ! ! D30 D(7,4,14,16) -55.3786 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,12) -123.0181 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) 0.4424 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,8) 26.6125 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.4575 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -97.6255 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,4) -25.6809 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,8) 0.4892 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 72.3341 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -123.7488 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) -96.9341 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,8) -70.764 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 1.081 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 164.998 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) 97.1321 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,8) 123.3021 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -164.8529 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -0.9358 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.292453 0.320755 0.000000 2 6 0 0.435259 -0.482482 -0.811521 3 6 0 0.266470 -1.915619 -0.806700 4 6 0 -0.631846 -2.520719 0.007919 5 1 0 1.058495 -0.064543 -1.602676 6 1 0 0.773579 -2.472608 -1.594768 7 1 0 -0.862235 -3.574659 -0.076832 8 1 0 -0.978785 -2.079379 0.936567 9 1 0 -0.743644 -0.020761 0.924977 10 1 0 -0.279465 1.397935 -0.096215 11 6 0 -2.326085 -0.235034 -0.766469 12 1 0 -2.702966 0.388687 0.033179 13 1 0 -2.035923 0.311044 -1.654959 14 6 0 -2.466000 -1.581568 -0.762716 15 1 0 -2.978599 -2.106027 0.033952 16 1 0 -2.308380 -2.176487 -1.654181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354002 0.000000 3 C 2.442238 1.443050 0.000000 4 C 2.861682 2.442254 1.355257 0.000000 5 H 2.131217 1.090423 2.165032 3.388815 0.000000 6 H 3.388596 2.165303 1.090159 2.132168 2.424875 7 H 3.937614 3.432902 2.135204 1.082151 4.282326 8 H 2.666243 2.757791 2.148594 1.085143 3.828554 9 H 1.084338 2.149052 2.758536 2.665199 3.104618 10 H 1.081546 2.135055 3.432561 3.935844 2.489659 11 C 2.243220 2.772775 3.089875 2.948640 3.490514 12 H 2.411698 3.364656 3.851334 3.571389 4.126745 13 H 2.403887 2.729068 3.313395 3.571481 3.117567 14 C 2.987453 3.102850 2.753165 2.200001 3.927972 15 H 3.620194 3.873648 3.357592 2.383253 4.810856 16 H 3.610609 3.332759 2.723257 2.385757 3.974771 6 7 8 9 10 6 H 0.000000 7 H 2.488882 0.000000 8 H 3.103718 1.810089 0.000000 9 H 3.829182 3.694303 2.072036 0.000000 10 H 4.282017 5.006664 3.694239 1.808589 0.000000 11 C 3.911615 3.711004 2.849063 2.326160 2.702680 12 H 4.787858 4.371328 3.143288 2.191322 2.628437 13 H 3.955457 4.355079 3.680716 2.904505 2.587694 14 C 3.461378 2.648568 2.312399 2.872444 3.755342 15 H 4.106818 2.578401 2.194238 3.183910 4.424931 16 H 3.096722 2.556218 2.913628 3.707777 4.395480 11 12 13 14 15 11 C 0.000000 12 H 1.081898 0.000000 13 H 1.082502 1.816806 0.000000 14 C 1.353789 2.138108 2.136128 0.000000 15 H 2.137069 2.509895 3.095689 1.082818 0.000000 16 H 2.134850 3.095642 2.502408 1.083274 1.817677 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 -0.602021 -1.383469 0.512780 2 6 0 -1.329734 -0.580232 -0.298741 3 6 0 -1.160946 0.852905 -0.293920 4 6 0 -0.262630 1.458006 0.520699 5 1 0 -1.952969 -0.998172 -1.089896 6 1 0 -1.668055 1.409893 -1.081988 7 1 0 -0.032242 2.511946 0.435948 8 1 0 0.084309 1.016666 1.449347 9 1 0 -0.150830 -1.041952 1.437757 10 1 0 -0.615008 -2.460649 0.416565 11 6 0 1.431611 -0.827678 -0.253689 12 1 0 1.808492 -1.451398 0.545959 13 1 0 1.141449 -1.373756 -1.142179 14 6 0 1.571524 0.518856 -0.249936 15 1 0 2.084123 1.043316 0.546732 16 1 0 1.413904 1.113775 -1.141401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281381 3.7420573 2.3887803 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.137654415594 -2.614376766070 0.969013684259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.512832200548 -1.096480085848 -0.564538756826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.193869716579 1.611756649528 -0.555428387140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.496299551458 2.755231499754 0.983978425505 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 H5 Shell 5 S 6 bf 17 - 17 -3.690576827559 -1.886271423407 -2.059605035490 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 H6 Shell 6 S 6 bf 18 - 18 -3.152167817832 2.664312433847 -2.044661081231 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 H7 Shell 7 S 6 bf 19 - 19 -0.060929276149 4.746889862187 0.823822246017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.159320913328 1.921220373542 2.738868819357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.285027587786 -1.969004268916 2.716966893477 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 -1.162196299342 -4.649951984549 0.787193684384 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 2.705352149839 -1.564084220492 -0.479402815088 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 3.417555112680 -2.742745436308 1.031712907622 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 2.157026388365 -2.596022593907 -2.158405586895 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 2.969750832536 0.980496512224 -0.472310672911 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 3.938421643547 1.971581284439 1.033173665923 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 2.671891161565 2.104730218487 -2.156935379964 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 143.4950873278 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) = 0.107027567124 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0051 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=1.61D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.27D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.15D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-06 Max=1.98D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.54D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.28D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=8.68D-09 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 -- -1.05823 -0.95868 -0.93394 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66105 -0.62071 -0.58866 -0.53751 -0.51561 Alpha occ. eigenvalues -- -0.50816 -0.46071 -0.45432 -0.43918 -0.42909 Alpha occ. eigenvalues -- -0.33836 -0.33323 Alpha virt. eigenvalues -- 0.01622 0.03924 0.09157 0.17574 0.19501 Alpha virt. eigenvalues -- 0.20988 0.21571 0.21704 0.21991 0.22142 Alpha virt. eigenvalues -- 0.22893 0.23590 0.23741 0.23859 0.24647 Alpha virt. eigenvalues -- 0.24661 0.24897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05823 -0.95868 -0.93394 -0.80528 -0.75249 1 1 C 1S 0.34855 -0.13277 -0.46660 0.36312 0.02303 2 1PX -0.02903 0.10132 0.05411 0.05978 -0.14692 3 1PY 0.10460 -0.05502 -0.00458 -0.09432 0.04176 4 1PZ -0.06158 0.04581 0.06589 0.12081 -0.06558 5 2 C 1S 0.41801 -0.30569 -0.29108 -0.27730 0.17483 6 1PX 0.09269 0.00002 -0.05829 0.12244 -0.03527 7 1PY 0.04765 -0.04598 0.21863 -0.22310 -0.10329 8 1PZ 0.06419 -0.02092 -0.07032 0.18397 0.00069 9 3 C 1S 0.42068 -0.27701 0.31274 -0.28298 -0.16764 10 1PX 0.08108 0.02190 0.10536 0.16999 0.00327 11 1PY -0.06658 0.06349 0.19471 0.18356 -0.11158 12 1PZ 0.06441 -0.01367 0.07221 0.18453 -0.01150 13 4 C 1S 0.35588 -0.08440 0.47376 0.35920 -0.03388 14 1PX -0.05146 0.10999 -0.06372 0.08224 0.15446 15 1PY -0.09435 0.02960 0.00847 0.07747 0.00944 16 1PZ -0.06285 0.03838 -0.06845 0.12391 0.05800 17 5 H 1S 0.13891 -0.12424 -0.13214 -0.19338 0.11447 18 6 H 1S 0.14002 -0.11156 0.14155 -0.19643 -0.10593 19 7 H 1S 0.12302 -0.01350 0.22146 0.21449 0.01253 20 8 H 1S 0.16499 -0.00146 0.17048 0.23389 0.04449 21 9 H 1S 0.16205 -0.01914 -0.17143 0.23416 -0.05603 22 10 H 1S 0.11938 -0.03626 -0.21928 0.21583 -0.01506 23 11 C 1S 0.27252 0.50884 -0.12779 -0.12145 -0.40936 24 1PX -0.03553 0.05071 0.03129 -0.05125 0.01044 25 1PY 0.07071 0.15274 0.06195 -0.06725 0.29080 26 1PZ 0.01202 -0.00186 -0.00777 0.05489 -0.00247 27 12 H 1S 0.11250 0.20291 -0.08164 -0.01273 -0.29429 28 13 H 1S 0.11761 0.18998 -0.08421 -0.05358 -0.27644 29 14 C 1S 0.27641 0.51893 0.07255 -0.10791 0.41002 30 1PX -0.05032 0.01768 -0.02241 -0.03622 0.05526 31 1PY -0.05915 -0.15262 0.08592 0.08588 0.28503 32 1PZ 0.01217 -0.00219 0.00983 0.05685 0.00120 33 15 H 1S 0.11455 0.21034 0.05958 -0.00350 0.29361 34 16 H 1S 0.11963 0.19750 0.06314 -0.04571 0.27655 6 7 8 9 10 O O O O O Eigenvalues -- -0.66105 -0.62071 -0.58866 -0.53751 -0.51561 1 1 C 1S 0.24373 0.05902 -0.00569 -0.00369 0.02758 2 1PX 0.14421 -0.06951 0.07057 0.25023 0.00980 3 1PY -0.14348 -0.34377 -0.11139 -0.07655 -0.12511 4 1PZ 0.24902 -0.15596 0.14701 0.29009 0.14947 5 2 C 1S -0.27877 -0.00235 0.02071 -0.01471 -0.02092 6 1PX 0.08782 -0.16106 -0.18336 -0.12385 -0.15726 7 1PY 0.14458 -0.28902 0.06301 0.29822 0.01435 8 1PZ 0.11896 -0.23270 -0.14148 -0.18827 -0.08563 9 3 C 1S 0.27926 -0.00697 0.02637 -0.01784 -0.00716 10 1PX -0.05128 -0.08848 -0.19610 -0.19093 -0.11880 11 1PY 0.16651 0.31778 -0.01423 -0.26076 0.01532 12 1PZ -0.12283 -0.22802 -0.14479 -0.19109 -0.02966 13 4 C 1S -0.24262 0.06384 -0.01018 -0.00363 0.04117 14 1PX -0.17032 0.01379 0.09221 0.26168 0.00476 15 1PY -0.09819 0.35586 0.08894 0.02304 -0.00179 16 1PZ -0.25551 -0.14932 0.14642 0.28798 0.17536 17 5 H 1S -0.25325 0.24169 0.13544 0.06374 0.09839 18 6 H 1S 0.25718 0.23712 0.14174 0.06243 0.06085 19 7 H 1S -0.19073 0.26621 0.06009 0.04567 0.00524 20 8 H 1S -0.24552 -0.15068 0.09846 0.22981 0.13022 21 9 H 1S 0.24152 -0.15374 0.10113 0.23408 0.08437 22 10 H 1S 0.19598 0.26084 0.06374 0.03953 0.09095 23 11 C 1S -0.14279 0.02084 -0.00448 -0.02430 0.00897 24 1PX -0.01092 -0.00281 0.18179 -0.14671 -0.02453 25 1PY 0.10158 -0.07325 -0.06343 -0.19610 0.56266 26 1PZ 0.03447 -0.13301 0.43766 -0.20990 -0.04966 27 12 H 1S -0.08009 -0.02529 0.28137 -0.05902 -0.26292 28 13 H 1S -0.11797 0.11316 -0.24576 0.20156 -0.17213 29 14 C 1S 0.14512 0.01101 -0.00400 -0.02439 0.01212 30 1PX 0.03342 0.01015 0.19227 -0.10140 -0.14360 31 1PY 0.09420 0.06697 0.02254 0.22299 -0.54453 32 1PZ -0.04721 -0.13231 0.43864 -0.20628 -0.04105 33 15 H 1S 0.07460 -0.03145 0.28272 -0.05808 -0.25616 34 16 H 1S 0.12502 0.10708 -0.24619 0.19924 -0.17852 11 12 13 14 15 O O O O O Eigenvalues -- -0.50816 -0.46071 -0.45432 -0.43918 -0.42909 1 1 C 1S 0.05482 0.04179 0.00060 -0.00651 -0.00095 2 1PX -0.02305 -0.14322 0.29174 0.07819 0.11855 3 1PY 0.48086 -0.04738 -0.05282 0.31469 0.06410 4 1PZ 0.10093 -0.30541 -0.24816 0.05986 0.19721 5 2 C 1S 0.05330 -0.07480 -0.02319 -0.05101 0.02013 6 1PX 0.13963 0.23273 0.34895 -0.04505 -0.10686 7 1PY -0.00822 -0.01277 0.08085 -0.41626 0.01452 8 1PZ 0.22168 0.22407 -0.27076 -0.16329 -0.12759 9 3 C 1S -0.05639 0.07682 -0.02044 -0.05032 -0.02094 10 1PX -0.17384 -0.24607 0.30650 0.05049 0.11021 11 1PY 0.03539 0.05066 -0.15623 0.41638 0.00436 12 1PZ -0.22865 -0.20619 -0.29125 -0.16871 0.12413 13 4 C 1S -0.04626 -0.04216 -0.00111 -0.00691 0.00077 14 1PX 0.13202 0.10957 0.31271 0.01178 -0.10177 15 1PY 0.47672 -0.07952 -0.01754 -0.32970 0.07984 16 1PZ -0.05677 0.31761 -0.23545 0.06184 -0.19639 17 5 H 1S -0.14449 -0.27949 -0.04358 0.22641 0.14228 18 6 H 1S 0.16307 0.27951 -0.02398 0.23287 -0.13470 19 7 H 1S 0.34261 -0.08696 0.05368 -0.27360 0.05861 20 8 H 1S -0.15005 0.23428 -0.06618 0.17785 -0.16325 21 9 H 1S 0.17483 -0.23236 -0.07533 0.17235 0.16683 22 10 H 1S -0.33224 0.08452 0.05712 -0.27007 -0.06814 23 11 C 1S 0.01498 0.00591 -0.02105 -0.00776 -0.00431 24 1PX -0.00586 -0.08209 -0.29289 -0.14744 -0.16812 25 1PY 0.07235 -0.00102 0.08922 -0.04377 0.02289 26 1PZ 0.02755 -0.24744 0.17385 0.03622 -0.39741 27 12 H 1S -0.01086 -0.17566 -0.02820 0.00087 -0.30307 28 13 H 1S -0.04363 0.18594 -0.07793 0.02069 0.29276 29 14 C 1S -0.01208 -0.00462 -0.02118 -0.00494 0.00425 30 1PX -0.01179 0.10070 -0.30591 -0.14066 0.16929 31 1PY -0.07264 -0.01213 -0.02837 0.07465 -0.01573 32 1PZ -0.03754 0.23159 0.19258 0.02573 0.39817 33 15 H 1S -0.05422 0.17727 -0.02049 -0.00796 0.30339 34 16 H 1S -0.00365 -0.17591 -0.09455 0.02929 -0.29420 16 17 18 19 20 O O V V V Eigenvalues -- -0.33836 -0.33323 0.01622 0.03924 0.09157 1 1 C 1S 0.06131 -0.01223 0.05047 -0.01037 0.03063 2 1PX 0.32371 -0.37221 0.47735 0.11885 0.34250 3 1PY 0.08307 -0.04625 0.06033 0.00265 0.03828 4 1PZ -0.13649 0.25455 -0.29918 -0.08600 -0.19140 5 2 C 1S -0.00455 -0.00198 0.00501 0.01515 0.04915 6 1PX 0.38397 -0.11305 -0.27951 -0.31655 -0.33234 7 1PY -0.02530 -0.01348 -0.01417 0.03208 0.03957 8 1PZ -0.33765 0.13097 0.22989 0.25037 0.29411 9 3 C 1S -0.00510 -0.00301 0.00636 -0.01487 -0.05022 10 1PX 0.13488 0.36939 -0.30107 0.27782 0.33521 11 1PY -0.00357 -0.07561 0.08147 -0.03027 -0.03879 12 1PZ -0.08871 -0.34952 0.25513 -0.21763 -0.29844 13 4 C 1S 0.02628 0.06241 0.05258 0.01668 -0.03511 14 1PX -0.12055 0.43517 0.45638 -0.04850 -0.33852 15 1PY 0.01895 -0.19558 -0.16682 0.00554 0.11944 16 1PZ 0.13179 -0.25042 -0.30250 0.03995 0.19823 17 5 H 1S 0.03273 -0.02896 0.02392 -0.00539 -0.00524 18 6 H 1S -0.00516 0.04204 0.02316 0.00922 0.00400 19 7 H 1S -0.00184 -0.03518 -0.00653 0.00114 -0.01770 20 8 H 1S 0.07157 0.05346 -0.01781 0.05540 0.01268 21 9 H 1S 0.08292 0.02503 -0.00908 -0.05395 -0.01286 22 10 H 1S -0.03333 0.01765 -0.00512 0.00182 0.01724 23 11 C 1S -0.06909 0.00830 -0.02809 0.03903 -0.03683 24 1PX 0.41437 0.36818 0.17413 -0.53121 0.33176 25 1PY 0.04246 -0.03092 0.01010 0.01305 -0.00278 26 1PZ -0.13905 -0.16763 -0.07163 0.20806 -0.13496 27 12 H 1S -0.02787 0.01697 -0.03303 -0.03368 -0.00290 28 13 H 1S -0.05532 0.04144 -0.02796 -0.02548 -0.00162 29 14 C 1S -0.03652 -0.06490 -0.02280 -0.04849 0.04191 30 1PX 0.51808 0.12037 0.08316 0.53630 -0.33333 31 1PY -0.11204 -0.07803 -0.03149 -0.10646 0.06999 32 1PZ -0.21630 -0.02281 -0.03828 -0.21525 0.13943 33 15 H 1S -0.00162 -0.03513 -0.04055 0.03204 0.00468 34 16 H 1S 0.00566 -0.06938 -0.03340 0.02362 0.00298 21 22 23 24 25 V V V V V Eigenvalues -- 0.17574 0.19501 0.20988 0.21571 0.21704 1 1 C 1S 0.01176 -0.09736 -0.02946 -0.05273 0.12829 2 1PX -0.06118 0.19315 0.00542 -0.01522 -0.06438 3 1PY 0.19232 -0.05283 -0.05355 -0.02041 0.43330 4 1PZ 0.00681 0.30036 -0.01264 -0.04509 0.01043 5 2 C 1S 0.21555 0.01279 0.03456 0.04104 -0.23142 6 1PX 0.05231 0.25999 0.00808 -0.02950 -0.08725 7 1PY 0.58010 -0.06085 -0.02473 -0.01201 0.16064 8 1PZ -0.02059 0.29638 0.01210 -0.01907 -0.11088 9 3 C 1S -0.21360 0.01967 0.03716 -0.02485 -0.25795 10 1PX 0.08712 0.27095 0.01575 0.03359 -0.13080 11 1PY 0.57683 -0.00583 0.02331 -0.01047 -0.12879 12 1PZ 0.02678 0.29749 0.01449 0.02459 -0.11824 13 4 C 1S -0.01206 -0.09992 -0.03054 0.05114 0.14099 14 1PX 0.10689 0.20238 0.02094 0.02131 -0.17480 15 1PY 0.17630 0.00333 0.05189 0.00622 -0.41947 16 1PZ -0.00245 0.30801 -0.00862 0.04817 -0.00022 17 5 H 1S 0.08111 0.35615 -0.01964 -0.06872 0.10306 18 6 H 1S -0.07987 0.35475 -0.01970 0.06056 0.11313 19 7 H 1S -0.24168 0.07141 -0.03208 -0.04094 0.32140 20 8 H 1S 0.08555 -0.25723 0.03891 -0.07806 -0.22645 21 9 H 1S -0.08696 -0.25202 0.04123 0.08720 -0.22242 22 10 H 1S 0.23923 0.06792 -0.03145 0.01218 0.31935 23 11 C 1S 0.00517 0.00882 -0.02371 0.10722 0.02127 24 1PX 0.00152 -0.00484 -0.15837 0.00562 -0.01124 25 1PY 0.00560 -0.00627 0.03785 0.59870 0.00422 26 1PZ 0.00127 -0.00288 -0.39385 0.01136 -0.05319 27 12 H 1S 0.00260 0.00048 0.40680 0.23276 0.04417 28 13 H 1S -0.00021 -0.01419 -0.36369 0.22174 -0.06603 29 14 C 1S -0.00447 0.00820 -0.02503 -0.09907 0.01472 30 1PX 0.00025 -0.00433 -0.16893 0.12284 -0.00335 31 1PY 0.00615 0.00628 -0.00376 0.59210 0.03669 32 1PZ -0.00043 -0.00365 -0.40322 -0.00896 -0.05635 33 15 H 1S -0.00428 0.00122 0.41657 -0.24187 0.03005 34 16 H 1S 0.00036 -0.01340 -0.36916 -0.22837 -0.08260 26 27 28 29 30 V V V V V Eigenvalues -- 0.21991 0.22142 0.22893 0.23590 0.23741 1 1 C 1S 0.19970 0.13732 0.40880 -0.21090 -0.06807 2 1PX -0.24180 0.03652 0.04459 -0.00218 -0.00295 3 1PY 0.12916 0.15347 -0.09248 0.37464 0.04058 4 1PZ -0.34761 0.10782 0.12996 0.01200 -0.02415 5 2 C 1S -0.33377 -0.35253 -0.03223 -0.10419 -0.05350 6 1PX -0.22842 0.11537 -0.07239 -0.09784 0.03576 7 1PY 0.12997 -0.04303 0.04266 -0.23751 -0.01672 8 1PZ -0.20314 0.17087 -0.09989 -0.10433 0.05751 9 3 C 1S 0.32707 0.34226 -0.01348 0.07971 0.04794 10 1PX 0.24258 -0.12187 -0.08632 0.04558 -0.03276 11 1PY 0.06940 -0.02052 -0.04345 -0.27199 -0.01199 12 1PZ 0.19097 -0.16871 -0.10654 0.11557 -0.05058 13 4 C 1S -0.19248 -0.14316 0.42877 0.19095 0.04944 14 1PX 0.25604 -0.00562 0.06557 0.07068 0.00305 15 1PY 0.04645 0.15012 0.10817 0.36020 0.03987 16 1PZ 0.34771 -0.11593 0.13214 -0.03351 0.01380 17 5 H 1S 0.04358 0.42700 -0.05583 -0.12138 0.08023 18 6 H 1S -0.05078 -0.41600 -0.06660 0.15466 -0.06838 19 7 H 1S 0.08964 -0.04049 -0.38270 -0.44157 -0.04893 20 8 H 1S -0.21572 0.28619 -0.33902 -0.00057 -0.02454 21 9 H 1S 0.20661 -0.27851 -0.33587 0.03197 0.04606 22 10 H 1S -0.07457 0.05245 -0.34584 0.46025 0.06245 23 11 C 1S -0.00509 0.07034 0.07863 0.02937 -0.50038 24 1PX 0.01394 0.02287 -0.00289 0.00717 -0.10412 25 1PY -0.02636 0.11626 -0.07058 -0.02657 -0.14191 26 1PZ 0.00303 0.01610 -0.01434 0.01749 -0.08576 27 12 H 1S -0.01566 0.00080 -0.05794 -0.05246 0.36281 28 13 H 1S -0.00577 0.01972 -0.09313 -0.02245 0.20260 29 14 C 1S 0.00528 -0.07073 0.09383 -0.03867 0.51722 30 1PX -0.01863 0.00064 0.01483 -0.01392 0.07887 31 1PY -0.02278 0.11849 0.04969 -0.03127 -0.14852 32 1PZ -0.00149 -0.01628 -0.01875 -0.01600 0.07814 33 15 H 1S 0.01347 0.00069 -0.05811 0.05958 -0.37633 34 16 H 1S 0.00744 -0.02037 -0.09592 0.03244 -0.22367 31 32 33 34 V V V V Eigenvalues -- 0.23859 0.24647 0.24661 0.24897 1 1 C 1S 0.11566 0.04703 0.05213 -0.33434 2 1PX -0.16437 0.01796 0.02881 -0.05574 3 1PY -0.12958 0.01485 0.00346 -0.10247 4 1PZ -0.24646 0.02464 0.03304 -0.16391 5 2 C 1S -0.30248 -0.00626 0.00788 -0.03268 6 1PX 0.08072 -0.01820 -0.01574 0.19752 7 1PY 0.24789 -0.00584 0.00327 0.02084 8 1PZ 0.11352 -0.01283 -0.00508 0.26072 9 3 C 1S -0.31163 0.01273 -0.00050 0.03383 10 1PX 0.02394 -0.02393 -0.03477 -0.18185 11 1PY -0.24043 0.00221 0.01451 0.06819 12 1PZ 0.11277 -0.01877 -0.03314 -0.25575 13 4 C 1S 0.09935 0.06025 0.08198 0.31615 14 1PX -0.13096 0.02519 0.02201 0.02290 15 1PY 0.13864 -0.01137 -0.02648 -0.10993 16 1PZ -0.23749 0.03501 0.04167 0.15594 17 5 H 1S 0.37851 -0.01243 -0.01742 0.25756 18 6 H 1S 0.37844 -0.03183 -0.03695 -0.25418 19 7 H 1S -0.18241 -0.03814 -0.03501 -0.09905 20 8 H 1S 0.17642 -0.07742 -0.10668 -0.38489 21 9 H 1S 0.18221 -0.06549 -0.07144 0.40598 22 10 H 1S -0.21688 -0.01747 -0.03598 0.10880 23 11 C 1S -0.03139 -0.13363 -0.36751 0.09181 24 1PX 0.00275 -0.13244 0.10163 -0.00124 25 1PY 0.02688 0.20772 0.20194 -0.02593 26 1PZ -0.00192 -0.33933 0.30464 0.01111 27 12 H 1S 0.03226 0.43174 0.10638 -0.09283 28 13 H 1S 0.02866 -0.10436 0.56423 -0.06857 29 14 C 1S -0.03745 -0.30840 -0.20583 -0.06357 30 1PX -0.00360 0.09593 -0.15000 0.00111 31 1PY -0.02337 -0.16572 -0.22155 -0.00370 32 1PZ 0.00065 0.37745 -0.24245 -0.01276 33 15 H 1S 0.03404 -0.01252 0.42358 0.06437 34 16 H 1S 0.03243 0.55747 0.03696 0.04051 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12324 2 1PX 0.03241 1.00433 3 1PY 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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 1PZ 1.06708 17 5 H 1S 0.00000 0.86327 18 6 H 1S 0.00000 0.00000 0.86281 19 7 H 1S 0.00000 0.00000 0.00000 0.86170 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84694 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 0.84673 22 10 H 1S 0.00000 0.86119 23 11 C 1S 0.00000 0.00000 1.11795 24 1PX 0.00000 0.00000 0.00000 1.02534 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02879 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 1.11812 27 12 H 1S 0.00000 0.86157 28 13 H 1S 0.00000 0.00000 0.85429 29 14 C 1S 0.00000 0.00000 0.00000 1.11772 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02400 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 1.02717 32 1PZ 0.00000 1.11701 33 15 H 1S 0.00000 0.00000 0.86148 34 16 H 1S 0.00000 0.00000 0.00000 0.85460 Gross orbital populations: 1 1 1 C 1S 1.12324 2 1PX 1.00433 3 1PY 1.09152 4 1PZ 1.06903 5 2 C 1S 1.10233 6 1PX 1.00931 7 1PY 0.98248 8 1PZ 1.04241 9 3 C 1S 1.10259 10 1PX 1.00120 11 1PY 0.99402 12 1PZ 1.04539 13 4 C 1S 1.12340 14 1PX 0.99452 15 1PY 1.09647 16 1PZ 1.06708 17 5 H 1S 0.86327 18 6 H 1S 0.86281 19 7 H 1S 0.86170 20 8 H 1S 0.84694 21 9 H 1S 0.84673 22 10 H 1S 0.86119 23 11 C 1S 1.11795 24 1PX 1.02534 25 1PY 1.02879 26 1PZ 1.11812 27 12 H 1S 0.86157 28 13 H 1S 0.85429 29 14 C 1S 1.11772 30 1PX 1.02400 31 1PY 1.02717 32 1PZ 1.11701 33 15 H 1S 0.86148 34 16 H 1S 0.85460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862813 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290195 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861567 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.854285 0.000000 0.000000 0.000000 14 C 0.000000 4.285904 0.000000 0.000000 15 H 0.000000 0.000000 0.861484 0.000000 16 H 0.000000 0.000000 0.000000 0.854603 Mulliken charges: 1 1 C -0.288125 2 C -0.136531 3 C -0.143195 4 C -0.281464 5 H 0.136727 6 H 0.137187 7 H 0.138297 8 H 0.153057 9 H 0.153270 10 H 0.138814 11 C -0.290195 12 H 0.138433 13 H 0.145715 14 C -0.285904 15 H 0.138516 16 H 0.145397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003959 2 C 0.000196 3 C -0.006007 4 C 0.009890 11 C -0.006047 14 C -0.001990 APT charges: 1 1 C -0.288125 2 C -0.136531 3 C -0.143195 4 C -0.281464 5 H 0.136727 6 H 0.137187 7 H 0.138297 8 H 0.153057 9 H 0.153270 10 H 0.138814 11 C -0.290195 12 H 0.138433 13 H 0.145715 14 C -0.285904 15 H 0.138516 16 H 0.145397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003959 2 C 0.000196 3 C -0.006007 4 C 0.009890 11 C -0.006047 14 C -0.001990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2871 Y= -0.0032 Z= 0.1260 Tot= 0.3135 N-N= 1.434950873278D+02 E-N=-2.449640728910D+02 KE=-2.102164930948D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058233 -1.072799 2 O -0.958677 -0.975141 3 O -0.933936 -0.943577 4 O -0.805283 -0.816359 5 O -0.752486 -0.778709 6 O -0.661050 -0.681832 7 O -0.620707 -0.611930 8 O -0.588657 -0.586028 9 O -0.537508 -0.502600 10 O -0.515609 -0.491247 11 O -0.508158 -0.504756 12 O -0.460708 -0.479300 13 O -0.454319 -0.446429 14 O -0.439185 -0.446919 15 O -0.429088 -0.459963 16 O -0.338364 -0.357419 17 O -0.333230 -0.355815 18 V 0.016220 -0.262988 19 V 0.039235 -0.251778 20 V 0.091567 -0.220034 21 V 0.175743 -0.176437 22 V 0.195014 -0.202323 23 V 0.209878 -0.237607 24 V 0.215709 -0.162895 25 V 0.217041 -0.195909 26 V 0.219910 -0.164698 27 V 0.221416 -0.240634 28 V 0.228926 -0.244696 29 V 0.235905 -0.196381 30 V 0.237406 -0.234178 31 V 0.238590 -0.202826 32 V 0.246467 -0.209837 33 V 0.246608 -0.217261 34 V 0.248973 -0.209250 Total kinetic energy from orbitals=-2.102164930948D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.158 1.767 56.259 12.875 -1.518 26.165 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 0.018432800 0.005062045 0.006934140 2 6 -0.000013767 0.000039236 0.000016256 3 6 -0.000025150 -0.000020267 -0.000032334 4 6 0.018858805 -0.009683730 0.007956069 5 1 0.000000840 0.000006669 -0.000000883 6 1 0.000021934 -0.000007148 0.000006071 7 1 -0.000004615 0.000003990 0.000004016 8 1 0.000012335 -0.000010775 0.000009810 9 1 -0.000029643 -0.000034199 -0.000026515 10 1 -0.000005476 0.000000808 -0.000009511 11 6 -0.018340640 -0.005106440 -0.006896013 12 1 -0.000001225 -0.000003054 -0.000005194 13 1 -0.000025089 -0.000002813 0.000002424 14 6 -0.018906861 0.009756650 -0.007956399 15 1 0.000011498 0.000014061 0.000008209 16 1 0.000014253 -0.000015033 -0.000010146 ------------------------------------------------------------------- Cartesian Forces: Max 0.018906861 RMS 0.006211864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018311187 RMS 0.002682867 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01095 0.00164 0.00570 0.00820 0.01050 Eigenvalues --- 0.01138 0.01294 0.01483 0.01624 0.01865 Eigenvalues --- 0.02097 0.02205 0.02538 0.02610 0.03089 Eigenvalues --- 0.03363 0.03990 0.04250 0.04498 0.05443 Eigenvalues --- 0.05838 0.06014 0.06574 0.08048 0.09055 Eigenvalues --- 0.10755 0.10983 0.12110 0.21855 0.22717 Eigenvalues --- 0.25092 0.26079 0.26430 0.27096 0.27262 Eigenvalues --- 0.27358 0.27684 0.27918 0.40322 0.61059 Eigenvalues --- 0.62466 0.70358 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D1 D23 1 0.51698 0.47877 0.25281 -0.22180 0.19326 D43 D46 D2 A17 D7 1 0.19152 -0.18917 -0.16754 0.15413 0.14305 RFO step: Lambda0=1.664125966D-02 Lambda=-4.72329669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.02729009 RMS(Int)= 0.00149624 Iteration 2 RMS(Cart)= 0.00115338 RMS(Int)= 0.00088034 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00088033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 0.00075 0.00000 0.02049 0.02062 2.57932 R2 2.04910 0.00012 0.00000 0.00027 0.00085 2.04996 R3 2.04383 0.00000 0.00000 0.00117 0.00117 2.04499 R4 4.23907 0.01504 0.00000 -0.16641 -0.16687 4.07220 R5 2.72697 0.00119 0.00000 -0.02817 -0.02793 2.69904 R6 2.06060 0.00000 0.00000 -0.00106 -0.00106 2.05954 R7 2.56106 0.00045 0.00000 0.02061 0.02072 2.58178 R8 2.06010 0.00001 0.00000 -0.00110 -0.00110 2.05900 R9 2.04497 0.00000 0.00000 0.00152 0.00152 2.04649 R10 2.05062 -0.00084 0.00000 -0.00010 0.00020 2.05082 R11 4.15740 0.01831 0.00000 -0.14271 -0.14266 4.01474 R12 4.36980 0.00386 0.00000 -0.01072 -0.01093 4.35887 R13 4.39581 0.00371 0.00000 -0.02077 -0.02064 4.37517 R14 4.14100 0.00188 0.00000 0.06064 0.06047 4.20147 R15 2.04449 -0.00126 0.00000 -0.00003 0.00010 2.04459 R16 2.04563 -0.00001 0.00000 0.00114 0.00114 2.04678 R17 2.55829 -0.00123 0.00000 0.02418 0.02395 2.58224 R18 2.04623 -0.00001 0.00000 0.00078 0.00078 2.04701 R19 2.04709 0.00002 0.00000 0.00120 0.00120 2.04829 A1 2.15084 0.00030 0.00000 -0.01000 -0.01324 2.13760 A2 2.13065 -0.00021 0.00000 -0.01203 -0.01229 2.11837 A3 1.70668 0.00337 0.00000 0.03983 0.04028 1.74696 A4 1.97639 0.00022 0.00000 0.00188 0.00116 1.97755 A5 1.80005 -0.00013 0.00000 -0.02178 -0.02214 1.77791 A6 2.12268 0.00029 0.00000 -0.01305 -0.01372 2.10896 A7 2.11141 -0.00016 0.00000 -0.00652 -0.00638 2.10503 A8 2.03748 -0.00004 0.00000 0.01544 0.01560 2.05307 A9 2.12111 -0.00008 0.00000 -0.01302 -0.01370 2.10741 A10 2.03822 0.00013 0.00000 0.01553 0.01569 2.05391 A11 2.11149 0.00003 0.00000 -0.00668 -0.00651 2.10498 A12 2.12808 -0.00004 0.00000 -0.01181 -0.01214 2.11595 A13 2.14686 0.00105 0.00000 -0.00751 -0.00945 2.13741 A14 1.72284 0.00330 0.00000 0.03394 0.03419 1.75703 A15 1.97693 -0.00029 0.00000 -0.00261 -0.00432 1.97261 A16 1.78322 -0.00021 0.00000 -0.01172 -0.01181 1.77141 A17 1.53683 0.00500 0.00000 -0.06467 -0.06418 1.47264 A18 1.49114 -0.00103 0.00000 0.04368 0.04383 1.53497 A19 1.48314 0.00074 0.00000 0.06381 0.06474 1.54788 A20 1.91685 -0.00040 0.00000 0.00186 0.00161 1.91846 A21 1.94766 -0.00013 0.00000 0.07066 0.07055 2.01821 A22 1.73140 0.00048 0.00000 -0.00248 -0.00170 1.72970 A23 1.99237 -0.00026 0.00000 0.00076 -0.00303 1.98934 A24 2.13574 0.00119 0.00000 -0.00957 -0.01033 2.12541 A25 2.13144 -0.00078 0.00000 -0.01602 -0.01816 2.11329 A26 1.91708 -0.00157 0.00000 0.00256 0.00220 1.91928 A27 1.50093 0.00031 0.00000 0.04787 0.04845 1.54938 A28 1.50326 0.00108 0.00000 0.06612 0.06712 1.57039 A29 1.72105 -0.00011 0.00000 -0.00026 0.00067 1.72173 A30 1.22338 0.00042 0.00000 0.04330 0.04314 1.26652 A31 1.97461 -0.00019 0.00000 0.07045 0.07042 2.04503 A32 2.13260 0.00076 0.00000 -0.01189 -0.01344 2.11916 A33 2.12813 -0.00068 0.00000 -0.01697 -0.01932 2.10881 A34 1.99144 0.00000 0.00000 -0.00143 -0.00515 1.98629 D1 0.41553 -0.00266 0.00000 0.12499 0.12455 0.54008 D2 -2.89458 -0.00196 0.00000 0.09671 0.09659 -2.79800 D3 -2.98221 -0.00109 0.00000 0.02492 0.02491 -2.95730 D4 -0.00913 -0.00040 0.00000 -0.00335 -0.00306 -0.01219 D5 -1.04701 0.00110 0.00000 0.02203 0.02148 -1.02553 D6 1.92607 0.00180 0.00000 -0.00624 -0.00648 1.91958 D7 -2.02409 -0.00013 0.00000 -0.09019 -0.08979 -2.11388 D8 1.35330 -0.00151 0.00000 0.00362 0.00417 1.35747 D9 3.04455 -0.00067 0.00000 -0.00285 -0.00260 3.04195 D10 -1.23538 -0.00089 0.00000 -0.01613 -0.01521 -1.25059 D11 0.90079 -0.00150 0.00000 -0.00935 -0.00900 0.89179 D12 -1.04626 0.00035 0.00000 -0.00782 -0.00820 -1.05446 D13 0.95699 0.00013 0.00000 -0.02109 -0.02080 0.93618 D14 3.09316 -0.00048 0.00000 -0.01432 -0.01460 3.07856 D15 0.00388 0.00010 0.00000 0.00045 0.00036 0.00424 D16 2.97867 0.00061 0.00000 -0.02797 -0.02804 2.95063 D17 -2.97599 -0.00056 0.00000 0.02947 0.02944 -2.94655 D18 -0.00119 -0.00004 0.00000 0.00105 0.00103 -0.00016 D19 2.99185 0.00037 0.00000 -0.02311 -0.02293 2.96892 D20 -0.43401 0.00352 0.00000 -0.12101 -0.12064 -0.55465 D21 1.06689 -0.00173 0.00000 -0.02837 -0.02786 1.03903 D22 0.02401 -0.00018 0.00000 0.00444 0.00424 0.02825 D23 2.88133 0.00298 0.00000 -0.09346 -0.09347 2.78787 D24 -1.90095 -0.00228 0.00000 -0.00083 -0.00069 -1.90164 D25 -0.91677 0.00164 0.00000 0.00459 0.00465 -0.91213 D26 -3.06094 0.00093 0.00000 -0.00143 -0.00073 -3.06167 D27 1.22349 0.00109 0.00000 0.01222 0.01163 1.23512 D28 -3.10680 0.00052 0.00000 0.00863 0.00909 -3.09771 D29 1.03222 -0.00018 0.00000 0.00262 0.00372 1.03593 D30 -0.96654 -0.00003 0.00000 0.01627 0.01608 -0.95046 D31 -2.14707 -0.00016 0.00000 -0.00762 -0.00966 -2.15673 D32 0.00772 -0.00024 0.00000 0.00300 0.00294 0.01066 D33 0.46448 -0.00097 0.00000 0.00835 0.00800 0.47247 D34 1.71841 -0.00058 0.00000 0.05995 0.05955 1.77796 D35 -1.70389 -0.00022 0.00000 -0.07451 -0.07426 -1.77815 D36 -0.44822 0.00032 0.00000 -0.00423 -0.00378 -0.45199 D37 0.00854 -0.00042 0.00000 0.00112 0.00128 0.00981 D38 1.26247 -0.00003 0.00000 0.05272 0.05283 1.31530 D39 -2.15982 0.00034 0.00000 -0.08174 -0.08098 -2.24080 D40 -1.69182 0.00081 0.00000 -0.04927 -0.04896 -1.74077 D41 -1.23506 0.00008 0.00000 -0.04392 -0.04390 -1.27897 D42 0.01887 0.00047 0.00000 0.00768 0.00765 0.02652 D43 2.87976 0.00083 0.00000 -0.12679 -0.12616 2.75360 D44 1.69527 0.00008 0.00000 0.07760 0.07734 1.77262 D45 2.15203 -0.00065 0.00000 0.08294 0.08239 2.23442 D46 -2.87723 -0.00026 0.00000 0.13455 0.13395 -2.74328 D47 -0.01633 0.00010 0.00000 0.00008 0.00014 -0.01619 Item Value Threshold Converged? Maximum Force 0.018311 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.101958 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy= 6.236135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328301 0.304816 -0.017716 2 6 0 0.447914 -0.492699 -0.807940 3 6 0 0.284642 -1.911588 -0.800811 4 6 0 -0.656343 -2.502387 -0.005789 5 1 0 1.074996 -0.059956 -1.587233 6 1 0 0.795557 -2.483765 -1.574602 7 1 0 -0.897340 -3.553325 -0.106984 8 1 0 -0.949786 -2.090183 0.954283 9 1 0 -0.713685 -0.023906 0.941550 10 1 0 -0.333419 1.380560 -0.135296 11 6 0 -2.284279 -0.229979 -0.746972 12 1 0 -2.702633 0.387255 0.037003 13 1 0 -2.063520 0.308351 -1.660530 14 6 0 -2.426059 -1.589064 -0.745706 15 1 0 -2.985153 -2.097761 0.030204 16 1 0 -2.335167 -2.157840 -1.663903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364915 0.000000 3 C 2.429276 1.428270 0.000000 4 C 2.826330 2.429336 1.366220 0.000000 5 H 2.136746 1.089860 2.161402 3.385848 0.000000 6 H 3.385725 2.161705 1.089575 2.137647 2.439896 7 H 3.900900 3.415915 2.138639 1.082954 4.276081 8 H 2.658391 2.758795 2.153152 1.085246 3.831562 9 H 1.084790 2.151696 2.756052 2.653980 3.097648 10 H 1.082163 2.138231 3.415135 3.898504 2.483313 11 C 2.154918 2.745472 3.070841 2.891949 3.466941 12 H 2.376393 3.378490 3.861402 3.541068 4.136257 13 H 2.389526 2.770539 3.343817 3.552261 3.160903 14 C 2.918448 3.076623 2.730377 2.124507 3.911998 15 H 3.582391 3.881321 3.378876 2.363974 4.822194 16 H 3.578005 3.354237 2.769290 2.384639 4.004523 6 7 8 9 10 6 H 0.000000 7 H 2.482693 0.000000 8 H 3.097804 1.808265 0.000000 9 H 3.828804 3.686455 2.079761 0.000000 10 H 4.275418 4.966088 3.689600 1.810172 0.000000 11 C 3.905114 3.657570 2.852280 2.315240 2.602660 12 H 4.803890 4.336818 3.170422 2.223324 2.574785 13 H 3.997201 4.322733 3.718954 2.950130 2.543466 14 C 3.444760 2.569683 2.306614 2.868585 3.683805 15 H 4.125308 2.548813 2.235330 3.207957 4.376962 16 H 3.148910 2.537464 2.962897 3.737815 4.343261 11 12 13 14 15 11 C 0.000000 12 H 1.081949 0.000000 13 H 1.083107 1.815574 0.000000 14 C 1.366461 2.143587 2.137410 0.000000 15 H 2.140989 2.501033 3.081779 1.083233 0.000000 16 H 2.135416 3.083119 2.481110 1.083907 1.815514 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 -0.503906 -1.387508 0.500569 2 6 0 -1.317877 -0.620109 -0.281443 3 6 0 -1.207203 0.803860 -0.277030 4 6 0 -0.279955 1.429928 0.507066 5 1 0 -1.937136 -1.076588 -1.053414 6 1 0 -1.747543 1.355918 -1.045430 7 1 0 -0.079192 2.488963 0.402526 8 1 0 0.039223 1.029874 1.464062 9 1 0 -0.120308 -1.043742 1.455266 10 1 0 -0.460256 -2.462448 0.383617 11 6 0 1.422682 -0.781410 -0.250812 12 1 0 1.872312 -1.381911 0.528833 13 1 0 1.211858 -1.328498 -1.161509 14 6 0 1.514030 0.581994 -0.251984 15 1 0 2.062500 1.111853 0.517316 16 1 0 1.391917 1.146057 -1.169467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4051713 3.8283115 2.4333787 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 143.9756499576 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000287 -0.005687 -0.018500 Ang= 2.22 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) = 0.112529110038 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0053 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 0.007652564 0.005352299 0.005737191 2 6 0.000617478 -0.005243538 -0.002819788 3 6 0.001617780 0.005018189 -0.002733762 4 6 0.006822891 -0.007616958 0.006154675 5 1 0.000244985 -0.000185787 0.000066636 6 1 0.000332581 0.000110041 0.000101013 7 1 0.000145533 -0.000159938 0.000055145 8 1 0.000039599 0.000469058 0.000356878 9 1 -0.000122737 -0.000141286 0.000359538 10 1 0.000136236 0.000160663 0.000244730 11 6 -0.009142024 0.001962963 -0.004254021 12 1 0.000111821 0.000056020 0.000559255 13 1 0.000971064 0.000322559 0.000077226 14 6 -0.011329542 0.000815522 -0.004766396 15 1 0.000667511 -0.000268060 0.000642078 16 1 0.001234261 -0.000651747 0.000219602 ------------------------------------------------------------------- Cartesian Forces: Max 0.011329542 RMS 0.003524171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008225885 RMS 0.001465283 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02845 0.00164 0.00577 0.00820 0.01058 Eigenvalues --- 0.01145 0.01301 0.01487 0.01623 0.01865 Eigenvalues --- 0.02096 0.02198 0.02597 0.02632 0.03083 Eigenvalues --- 0.03368 0.03992 0.04257 0.04619 0.05437 Eigenvalues --- 0.05837 0.06081 0.06560 0.08027 0.09082 Eigenvalues --- 0.10748 0.10976 0.12105 0.21830 0.22699 Eigenvalues --- 0.25079 0.26079 0.26428 0.27092 0.27260 Eigenvalues --- 0.27353 0.27683 0.27917 0.40130 0.61049 Eigenvalues --- 0.62455 0.70022 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D1 D23 1 0.53463 0.49636 0.24268 -0.21041 0.19911 D43 D46 D2 A17 D7 1 0.17650 -0.17391 -0.17067 0.16209 0.12591 RFO step: Lambda0=3.267858319D-03 Lambda=-8.04426885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02162602 RMS(Int)= 0.00095394 Iteration 2 RMS(Cart)= 0.00069498 RMS(Int)= 0.00055346 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00055346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57932 0.00422 0.00000 0.03043 0.03047 2.60979 R2 2.04996 0.00013 0.00000 0.00102 0.00199 2.05195 R3 2.04499 0.00013 0.00000 0.00059 0.00059 2.04558 R4 4.07220 0.00671 0.00000 -0.14437 -0.14434 3.92787 R5 2.69904 -0.00205 0.00000 -0.04172 -0.04165 2.65738 R6 2.05954 0.00002 0.00000 -0.00035 -0.00035 2.05918 R7 2.58178 0.00402 0.00000 0.03039 0.03041 2.61219 R8 2.05900 0.00003 0.00000 -0.00021 -0.00021 2.05879 R9 2.04649 0.00012 0.00000 0.00008 0.00008 2.04657 R10 2.05082 -0.00017 0.00000 0.00162 0.00231 2.05313 R11 4.01474 0.00823 0.00000 -0.11775 -0.11766 3.89708 R12 4.35887 0.00232 0.00000 0.02597 0.02552 4.38439 R13 4.37517 0.00210 0.00000 0.02486 0.02428 4.39945 R14 4.20147 0.00105 0.00000 0.10770 0.10784 4.30931 R15 2.04459 -0.00004 0.00000 0.00147 0.00141 2.04600 R16 2.04678 0.00029 0.00000 0.00048 0.00048 2.04725 R17 2.58224 0.00437 0.00000 0.03455 0.03448 2.61672 R18 2.04701 0.00024 0.00000 0.00100 0.00100 2.04802 R19 2.04829 0.00026 0.00000 0.00041 0.00041 2.04870 A1 2.13760 0.00021 0.00000 -0.01327 -0.01515 2.12245 A2 2.11837 0.00017 0.00000 -0.01249 -0.01294 2.10542 A3 1.74696 0.00078 0.00000 0.00436 0.00428 1.75124 A4 1.97755 -0.00005 0.00000 0.00023 -0.00098 1.97657 A5 1.77791 0.00012 0.00000 -0.00477 -0.00487 1.77305 A6 2.10896 0.00063 0.00000 -0.00714 -0.00723 2.10172 A7 2.10503 -0.00009 0.00000 -0.00962 -0.00958 2.09546 A8 2.05307 -0.00040 0.00000 0.01627 0.01633 2.06940 A9 2.10741 0.00060 0.00000 -0.00645 -0.00657 2.10085 A10 2.05391 -0.00039 0.00000 0.01619 0.01625 2.07016 A11 2.10498 -0.00006 0.00000 -0.00974 -0.00967 2.09531 A12 2.11595 0.00025 0.00000 -0.01201 -0.01239 2.10355 A13 2.13741 0.00032 0.00000 -0.01488 -0.01600 2.12141 A14 1.75703 0.00064 0.00000 -0.00182 -0.00186 1.75518 A15 1.97261 -0.00001 0.00000 0.00169 0.00019 1.97280 A16 1.77141 0.00019 0.00000 0.00696 0.00694 1.77835 A17 1.47264 0.00212 0.00000 -0.07555 -0.07516 1.39749 A18 1.53497 -0.00050 0.00000 0.04320 0.04309 1.57806 A19 1.54788 0.00006 0.00000 0.04420 0.04506 1.59294 A20 1.91846 -0.00041 0.00000 -0.00020 -0.00023 1.91823 A21 2.01821 -0.00031 0.00000 0.04584 0.04537 2.06358 A22 1.72970 0.00006 0.00000 -0.00528 -0.00455 1.72515 A23 1.98934 -0.00016 0.00000 0.00019 -0.00212 1.98723 A24 2.12541 0.00061 0.00000 -0.01836 -0.01900 2.10640 A25 2.11329 -0.00016 0.00000 -0.01143 -0.01267 2.10062 A26 1.91928 -0.00079 0.00000 0.00402 0.00394 1.92322 A27 1.54938 -0.00007 0.00000 0.03273 0.03271 1.58209 A28 1.57039 0.00003 0.00000 0.03219 0.03285 1.60323 A29 1.72173 -0.00017 0.00000 0.00063 0.00111 1.72283 A30 1.26652 0.00000 0.00000 0.03157 0.03197 1.29849 A31 2.04503 -0.00046 0.00000 0.03255 0.03222 2.07725 A32 2.11916 0.00052 0.00000 -0.01607 -0.01661 2.10255 A33 2.10881 -0.00007 0.00000 -0.01037 -0.01123 2.09757 A34 1.98629 -0.00011 0.00000 0.00033 -0.00091 1.98538 D1 0.54008 -0.00192 0.00000 0.09037 0.09024 0.63031 D2 -2.79800 -0.00113 0.00000 0.08924 0.08917 -2.70882 D3 -2.95730 -0.00078 0.00000 0.00194 0.00203 -2.95527 D4 -0.01219 0.00000 0.00000 0.00081 0.00097 -0.01122 D5 -1.02553 0.00000 0.00000 -0.00611 -0.00635 -1.03188 D6 1.91958 0.00079 0.00000 -0.00724 -0.00742 1.91217 D7 -2.11388 0.00067 0.00000 -0.05172 -0.05172 -2.16560 D8 1.35747 -0.00042 0.00000 0.03238 0.03251 1.38999 D9 3.04195 -0.00040 0.00000 0.00684 0.00687 3.04882 D10 -1.25059 -0.00055 0.00000 0.00306 0.00375 -1.24684 D11 0.89179 -0.00078 0.00000 0.00903 0.00932 0.90111 D12 -1.05446 0.00013 0.00000 -0.00680 -0.00732 -1.06179 D13 0.93618 -0.00001 0.00000 -0.01057 -0.01044 0.92574 D14 3.07856 -0.00024 0.00000 -0.00460 -0.00487 3.07369 D15 0.00424 -0.00002 0.00000 0.00157 0.00152 0.00576 D16 2.95063 0.00079 0.00000 0.00052 0.00051 2.95114 D17 -2.94655 -0.00082 0.00000 0.00541 0.00535 -2.94120 D18 -0.00016 0.00000 0.00000 0.00436 0.00435 0.00419 D19 2.96892 0.00053 0.00000 -0.00314 -0.00322 2.96570 D20 -0.55465 0.00236 0.00000 -0.08376 -0.08363 -0.63828 D21 1.03903 -0.00028 0.00000 -0.00535 -0.00524 1.03379 D22 0.02825 -0.00027 0.00000 -0.00497 -0.00510 0.02314 D23 2.78787 0.00156 0.00000 -0.08559 -0.08551 2.70236 D24 -1.90164 -0.00108 0.00000 -0.00717 -0.00713 -1.90876 D25 -0.91213 0.00091 0.00000 -0.00349 -0.00359 -0.91572 D26 -3.06167 0.00055 0.00000 -0.00065 -0.00056 -3.06223 D27 1.23512 0.00066 0.00000 0.00010 -0.00020 1.23492 D28 -3.09771 0.00032 0.00000 0.00766 0.00800 -3.08971 D29 1.03593 -0.00004 0.00000 0.01049 0.01103 1.04697 D30 -0.95046 0.00007 0.00000 0.01125 0.01139 -0.93907 D31 -2.15673 -0.00018 0.00000 -0.00908 -0.00990 -2.16663 D32 0.01066 -0.00011 0.00000 -0.00171 -0.00185 0.00882 D33 0.47247 -0.00039 0.00000 -0.00272 -0.00375 0.46872 D34 1.77796 -0.00049 0.00000 0.03478 0.03405 1.81201 D35 -1.77815 0.00044 0.00000 -0.04011 -0.04052 -1.81866 D36 -0.45199 0.00008 0.00000 -0.00081 0.00023 -0.45176 D37 0.00981 -0.00020 0.00000 -0.00183 -0.00167 0.00814 D38 1.31530 -0.00031 0.00000 0.03567 0.03613 1.35143 D39 -2.24080 0.00062 0.00000 -0.03922 -0.03844 -2.27924 D40 -1.74077 0.00052 0.00000 -0.04764 -0.04701 -1.78778 D41 -1.27897 0.00024 0.00000 -0.04866 -0.04891 -1.32788 D42 0.02652 0.00014 0.00000 -0.01116 -0.01111 0.01541 D43 2.75360 0.00107 0.00000 -0.08605 -0.08568 2.66792 D44 1.77262 -0.00039 0.00000 0.04850 0.04872 1.82133 D45 2.23442 -0.00067 0.00000 0.04749 0.04681 2.28123 D46 -2.74328 -0.00077 0.00000 0.08499 0.08462 -2.65866 D47 -0.01619 0.00015 0.00000 0.01010 0.01005 -0.00615 Item Value Threshold Converged? Maximum Force 0.008226 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.078272 0.001800 NO RMS Displacement 0.021627 0.001200 NO Predicted change in Energy= 1.388556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362780 0.293534 -0.019424 2 6 0 0.435107 -0.504551 -0.815483 3 6 0 0.278000 -1.901950 -0.807242 4 6 0 -0.681921 -2.492587 -0.006940 5 1 0 1.060304 -0.055013 -1.586477 6 1 0 0.789541 -2.488959 -1.569263 7 1 0 -0.917460 -3.544082 -0.115387 8 1 0 -0.916718 -2.103958 0.980101 9 1 0 -0.677594 -0.023558 0.970225 10 1 0 -0.367638 1.368653 -0.145307 11 6 0 -2.242860 -0.219934 -0.741902 12 1 0 -2.711143 0.386324 0.023206 13 1 0 -2.057942 0.309840 -1.668623 14 6 0 -2.388714 -1.596940 -0.740105 15 1 0 -2.986518 -2.085216 0.020659 16 1 0 -2.324239 -2.153073 -1.668481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381041 0.000000 3 C 2.418968 1.406227 0.000000 4 C 2.804367 2.419458 1.382311 0.000000 5 H 2.145299 1.089673 2.151832 3.387041 0.000000 6 H 3.387051 2.152135 1.089463 2.146174 2.449021 7 H 3.878682 3.399754 2.145784 1.082997 4.271915 8 H 2.655911 2.758561 2.159341 1.086468 3.833290 9 H 1.085846 2.158289 2.756974 2.655367 3.091602 10 H 1.082475 2.145327 3.398801 3.876479 2.478470 11 C 2.078538 2.694054 3.031201 2.853357 3.413414 12 H 2.350582 3.375788 3.854973 3.522326 4.124278 13 H 2.365099 2.757965 3.330258 3.536696 3.140593 14 C 2.863159 3.028690 2.684940 2.062246 3.871641 15 H 3.541759 3.860719 3.372845 2.340487 4.804308 16 H 3.542964 3.325541 2.752535 2.360762 3.982927 6 7 8 9 10 6 H 0.000000 7 H 2.478083 0.000000 8 H 3.091731 1.809434 0.000000 9 H 3.831408 3.691907 2.094121 0.000000 10 H 4.271755 4.943498 3.691485 1.810728 0.000000 11 C 3.876655 3.633065 2.876368 2.328089 2.529030 12 H 4.801874 4.322568 3.215138 2.280388 2.546642 13 H 3.993909 4.308824 3.760925 2.996671 2.509722 14 C 3.403602 2.519171 2.320118 2.885947 3.637757 15 H 4.116975 2.535310 2.281436 3.237782 4.337659 16 H 3.133415 2.515161 2.999753 3.769489 4.307076 11 12 13 14 15 11 C 0.000000 12 H 1.082695 0.000000 13 H 1.083360 1.815160 0.000000 14 C 1.384710 2.149404 2.146478 0.000000 15 H 2.147976 2.486834 3.074447 1.083764 0.000000 16 H 2.145273 3.075717 2.477268 1.084123 1.815603 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 -0.406077 -1.393577 0.504003 2 6 0 -1.279839 -0.664779 -0.278728 3 6 0 -1.235772 0.740753 -0.275512 4 6 0 -0.312406 1.409224 0.506360 5 1 0 -1.880474 -1.165552 -1.037576 6 1 0 -1.806539 1.282338 -1.029065 7 1 0 -0.164380 2.475947 0.392027 8 1 0 -0.029397 1.043754 1.489595 9 1 0 -0.100170 -1.049169 1.487296 10 1 0 -0.316821 -2.465184 0.379731 11 6 0 1.413244 -0.732474 -0.253187 12 1 0 1.942509 -1.296720 0.504264 13 1 0 1.255062 -1.278217 -1.175582 14 6 0 1.447625 0.651806 -0.256180 15 1 0 2.017654 1.188952 0.492877 16 1 0 1.321905 1.198134 -1.184104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4334185 3.9426235 2.4919567 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 144.4609568660 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.000765 -0.003691 -0.021552 Ang= 2.51 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) = 0.111834549970 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0053 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 -0.016990403 0.003547138 0.001335602 2 6 0.005308133 -0.012339062 -0.006632097 3 6 0.007623487 0.010629085 -0.006483268 4 6 -0.016771827 0.000360038 0.001459704 5 1 0.000793303 -0.000029947 0.000557030 6 1 0.000729690 -0.000139773 0.000519228 7 1 0.000397576 -0.000380940 0.000305109 8 1 0.001261243 -0.000309357 0.000815585 9 1 0.001168448 0.000131251 0.000877483 10 1 0.000650214 0.000399470 0.000532505 11 6 0.012403374 0.014547778 0.004245570 12 1 -0.001555245 0.000093286 -0.000010695 13 1 -0.000843522 0.000090237 -0.000876191 14 6 0.007916597 -0.016918330 0.004221893 15 1 -0.001327745 0.000231210 -0.000135965 16 1 -0.000763324 0.000087917 -0.000731493 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990403 RMS 0.006104596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012520822 RMS 0.002436483 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08065 0.00171 0.00694 0.00827 0.01082 Eigenvalues --- 0.01214 0.01349 0.01496 0.01645 0.01872 Eigenvalues --- 0.02095 0.02204 0.02596 0.02784 0.03108 Eigenvalues --- 0.03363 0.04002 0.04250 0.04770 0.05426 Eigenvalues --- 0.05823 0.06212 0.06527 0.07994 0.09100 Eigenvalues --- 0.10739 0.10975 0.12095 0.21747 0.22637 Eigenvalues --- 0.25039 0.26078 0.26422 0.27083 0.27254 Eigenvalues --- 0.27340 0.27681 0.27913 0.39534 0.61035 Eigenvalues --- 0.62418 0.68733 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54568 0.51404 0.22286 0.20242 -0.19320 A17 D2 D43 D46 R5 1 0.17501 -0.17386 0.15009 -0.14403 0.13741 RFO step: Lambda0=3.194398320D-03 Lambda=-8.88142503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01424548 RMS(Int)= 0.00028006 Iteration 2 RMS(Cart)= 0.00022490 RMS(Int)= 0.00015644 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.01105 0.00000 -0.00444 -0.00440 2.60539 R2 2.05195 0.00054 0.00000 -0.00101 -0.00081 2.05115 R3 2.04558 0.00033 0.00000 -0.00124 -0.00124 2.04435 R4 3.92787 -0.00743 0.00000 0.08791 0.08793 4.01580 R5 2.65738 -0.00602 0.00000 0.00902 0.00904 2.66642 R6 2.05918 0.00005 0.00000 0.00043 0.00043 2.05961 R7 2.61219 0.01077 0.00000 -0.00509 -0.00511 2.60708 R8 2.05879 0.00005 0.00000 0.00057 0.00057 2.05936 R9 2.04657 0.00025 0.00000 -0.00167 -0.00167 2.04490 R10 2.05313 0.00076 0.00000 -0.00135 -0.00120 2.05193 R11 3.89708 -0.00810 0.00000 0.09534 0.09539 3.99247 R12 4.38439 -0.00109 0.00000 0.02106 0.02092 4.40531 R13 4.39945 -0.00180 0.00000 0.01345 0.01340 4.41285 R14 4.30931 -0.00019 0.00000 -0.01046 -0.01051 4.29880 R15 2.04600 0.00116 0.00000 0.00012 0.00010 2.04610 R16 2.04725 0.00065 0.00000 -0.00034 -0.00034 2.04692 R17 2.61672 0.01252 0.00000 -0.00671 -0.00673 2.60999 R18 2.04802 0.00053 0.00000 -0.00109 -0.00109 2.04692 R19 2.04870 0.00054 0.00000 -0.00091 -0.00091 2.04779 A1 2.12245 -0.00064 0.00000 0.00444 0.00394 2.12639 A2 2.10542 0.00025 0.00000 0.00661 0.00656 2.11198 A3 1.75124 -0.00109 0.00000 -0.01023 -0.01026 1.74098 A4 1.97657 -0.00027 0.00000 0.00264 0.00254 1.97911 A5 1.77305 0.00031 0.00000 0.01164 0.01161 1.78465 A6 2.10172 0.00030 0.00000 0.00738 0.00731 2.10904 A7 2.09546 -0.00001 0.00000 0.00109 0.00104 2.09650 A8 2.06940 -0.00024 0.00000 -0.00528 -0.00532 2.06408 A9 2.10085 0.00046 0.00000 0.00791 0.00778 2.10863 A10 2.07016 -0.00033 0.00000 -0.00569 -0.00571 2.06445 A11 2.09531 -0.00008 0.00000 0.00110 0.00109 2.09639 A12 2.10355 0.00006 0.00000 0.00706 0.00699 2.11055 A13 2.12141 -0.00106 0.00000 0.00336 0.00293 2.12435 A14 1.75518 -0.00105 0.00000 -0.01056 -0.01058 1.74460 A15 1.97280 0.00001 0.00000 0.00637 0.00600 1.97880 A16 1.77835 0.00032 0.00000 0.00556 0.00554 1.78390 A17 1.39749 -0.00231 0.00000 0.03099 0.03112 1.42860 A18 1.57806 0.00084 0.00000 -0.01489 -0.01489 1.56317 A19 1.59294 0.00017 0.00000 -0.02633 -0.02616 1.56677 A20 1.91823 -0.00010 0.00000 -0.00032 -0.00033 1.91789 A21 2.06358 0.00058 0.00000 -0.02713 -0.02727 2.03631 A22 1.72515 -0.00043 0.00000 -0.00140 -0.00118 1.72397 A23 1.98723 0.00027 0.00000 0.00659 0.00606 1.99329 A24 2.10640 -0.00064 0.00000 0.00459 0.00448 2.11089 A25 2.10062 0.00001 0.00000 0.00703 0.00671 2.10733 A26 1.92322 -0.00003 0.00000 -0.00442 -0.00444 1.91878 A27 1.58209 0.00054 0.00000 -0.01564 -0.01557 1.56652 A28 1.60323 0.00013 0.00000 -0.03003 -0.02981 1.57342 A29 1.72283 -0.00052 0.00000 -0.00275 -0.00252 1.72031 A30 1.29849 0.00053 0.00000 -0.01256 -0.01257 1.28592 A31 2.07725 0.00055 0.00000 -0.03211 -0.03220 2.04506 A32 2.10255 -0.00042 0.00000 0.00724 0.00695 2.10949 A33 2.09757 0.00001 0.00000 0.00873 0.00823 2.10580 A34 1.98538 0.00013 0.00000 0.00705 0.00644 1.99182 D1 0.63031 0.00152 0.00000 -0.05267 -0.05270 0.57761 D2 -2.70882 0.00178 0.00000 -0.03450 -0.03446 -2.74328 D3 -2.95527 -0.00031 0.00000 -0.01540 -0.01544 -2.97070 D4 -0.01122 -0.00006 0.00000 0.00278 0.00281 -0.00841 D5 -1.03188 -0.00059 0.00000 -0.00547 -0.00562 -1.03750 D6 1.91217 -0.00034 0.00000 0.01271 0.01263 1.92480 D7 -2.16560 -0.00063 0.00000 0.03346 0.03340 -2.13220 D8 1.38999 0.00095 0.00000 -0.00220 -0.00219 1.38780 D9 3.04882 -0.00018 0.00000 -0.00013 -0.00006 3.04876 D10 -1.24684 0.00011 0.00000 0.00559 0.00575 -1.24109 D11 0.90111 0.00017 0.00000 0.00144 0.00156 0.90267 D12 -1.06179 -0.00021 0.00000 0.00742 0.00735 -1.05444 D13 0.92574 0.00008 0.00000 0.01313 0.01316 0.93890 D14 3.07369 0.00014 0.00000 0.00899 0.00897 3.08266 D15 0.00576 -0.00006 0.00000 -0.00372 -0.00373 0.00203 D16 2.95114 0.00023 0.00000 0.01546 0.01544 2.96658 D17 -2.94120 -0.00034 0.00000 -0.02231 -0.02232 -2.96352 D18 0.00419 -0.00004 0.00000 -0.00314 -0.00315 0.00104 D19 2.96570 0.00053 0.00000 0.01100 0.01103 2.97673 D20 -0.63828 -0.00200 0.00000 0.05557 0.05560 -0.58268 D21 1.03379 0.00083 0.00000 0.00856 0.00870 1.04249 D22 0.02314 0.00025 0.00000 -0.00770 -0.00775 0.01540 D23 2.70236 -0.00227 0.00000 0.03686 0.03682 2.73917 D24 -1.90876 0.00056 0.00000 -0.01015 -0.01008 -1.91884 D25 -0.91572 -0.00029 0.00000 0.00448 0.00441 -0.91131 D26 -3.06223 -0.00006 0.00000 0.00464 0.00471 -3.05752 D27 1.23492 -0.00022 0.00000 -0.00099 -0.00106 1.23386 D28 -3.08971 -0.00007 0.00000 -0.00121 -0.00116 -3.09087 D29 1.04697 0.00016 0.00000 -0.00105 -0.00086 1.04611 D30 -0.93907 0.00000 0.00000 -0.00668 -0.00663 -0.94570 D31 -2.16663 -0.00018 0.00000 0.00872 0.00839 -2.15823 D32 0.00882 0.00006 0.00000 -0.00396 -0.00397 0.00485 D33 0.46872 0.00020 0.00000 -0.00716 -0.00729 0.46143 D34 1.81201 0.00051 0.00000 -0.02314 -0.02326 1.78875 D35 -1.81866 -0.00009 0.00000 0.03271 0.03272 -1.78595 D36 -0.45176 -0.00018 0.00000 -0.00091 -0.00074 -0.45250 D37 0.00814 -0.00005 0.00000 -0.00410 -0.00406 0.00408 D38 1.35143 0.00026 0.00000 -0.02009 -0.02003 1.33141 D39 -2.27924 -0.00034 0.00000 0.03577 0.03595 -2.24330 D40 -1.78778 -0.00061 0.00000 0.01282 0.01290 -1.77489 D41 -1.32788 -0.00048 0.00000 0.00963 0.00957 -1.31831 D42 0.01541 -0.00016 0.00000 -0.00636 -0.00639 0.00902 D43 2.66792 -0.00077 0.00000 0.04949 0.04958 2.71750 D44 1.82133 0.00022 0.00000 -0.03397 -0.03395 1.78738 D45 2.28123 0.00035 0.00000 -0.03716 -0.03727 2.24396 D46 -2.65866 0.00067 0.00000 -0.05315 -0.05324 -2.71190 D47 -0.00615 0.00006 0.00000 0.00270 0.00274 -0.00341 Item Value Threshold Converged? Maximum Force 0.012521 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.056617 0.001800 NO RMS Displacement 0.014247 0.001200 NO Predicted change in Energy= 1.209978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345060 0.301495 -0.014804 2 6 0 0.436548 -0.501825 -0.817685 3 6 0 0.278279 -1.903915 -0.810993 4 6 0 -0.664270 -2.504894 -0.002451 5 1 0 1.067913 -0.057389 -1.586931 6 1 0 0.794444 -2.485487 -1.574497 7 1 0 -0.893586 -3.557609 -0.103335 8 1 0 -0.924408 -2.098581 0.970312 9 1 0 -0.691062 -0.026993 0.960140 10 1 0 -0.339147 1.377313 -0.128451 11 6 0 -2.269852 -0.219081 -0.749714 12 1 0 -2.720687 0.391987 0.022096 13 1 0 -2.057573 0.312240 -1.669452 14 6 0 -2.418674 -1.592180 -0.745839 15 1 0 -2.996935 -2.086277 0.025377 16 1 0 -2.328505 -2.160274 -1.664217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378714 0.000000 3 C 2.426170 1.411010 0.000000 4 C 2.824512 2.426663 1.379607 0.000000 5 H 2.144033 1.089901 2.152965 3.391359 0.000000 6 H 3.390927 2.153084 1.089767 2.144657 2.443481 7 H 3.898897 3.408426 2.146800 1.082114 4.277858 8 H 2.658281 2.756586 2.158101 1.085832 3.830835 9 H 1.085419 2.158154 2.756695 2.658439 3.095559 10 H 1.081821 2.146604 3.407864 3.897835 2.483014 11 C 2.125068 2.721978 3.055387 2.891580 3.444961 12 H 2.377636 3.387072 3.867686 3.552657 4.140579 13 H 2.381318 2.758413 3.332341 3.557588 3.148349 14 C 2.901774 3.057177 2.715692 2.112725 3.901194 15 H 3.568684 3.874280 3.385232 2.370093 4.820675 16 H 3.565799 3.333555 2.754821 2.376953 3.995467 6 7 8 9 10 6 H 0.000000 7 H 2.482581 0.000000 8 H 3.095190 1.811749 0.000000 9 H 3.830836 3.692864 2.084714 0.000000 10 H 4.277535 4.966034 3.692106 1.811339 0.000000 11 C 3.899586 3.668471 2.881185 2.335182 2.581097 12 H 4.815092 4.353543 3.213823 2.274829 2.581717 13 H 3.996285 4.333972 3.750263 2.982815 2.542057 14 C 3.436394 2.569361 2.331190 2.888740 3.677430 15 H 4.134431 2.570109 2.277811 3.229781 4.368518 16 H 3.141118 2.539270 2.985974 3.757573 4.339429 11 12 13 14 15 11 C 0.000000 12 H 1.082749 0.000000 13 H 1.083182 1.818630 0.000000 14 C 1.381146 2.148919 2.147154 0.000000 15 H 2.148449 2.493615 3.083460 1.083185 0.000000 16 H 2.146622 3.084070 2.487319 1.083642 1.818516 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 -0.428460 -1.402651 0.507980 2 6 0 -1.282136 -0.666932 -0.286254 3 6 0 -1.236618 0.743342 -0.284417 4 6 0 -0.334950 1.420311 0.510583 5 1 0 -1.885682 -1.162824 -1.046325 6 1 0 -1.807457 1.279402 -1.042292 7 1 0 -0.192012 2.487697 0.404624 8 1 0 -0.030650 1.039080 1.480684 9 1 0 -0.097412 -1.044562 1.477678 10 1 0 -0.349632 -2.475828 0.396563 11 6 0 1.438864 -0.731852 -0.252970 12 1 0 1.947058 -1.302517 0.514119 13 1 0 1.258054 -1.281248 -1.168806 14 6 0 1.477253 0.648760 -0.253769 15 1 0 2.023916 1.189907 0.508864 16 1 0 1.330099 1.205025 -1.172025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944883 3.8603638 2.4512516 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 144.0019052197 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000039 0.003025 0.000208 Ang= 0.35 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) = 0.112858056729 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 0.000790373 -0.000110254 0.000267173 2 6 0.000042170 0.001168613 0.000138235 3 6 -0.000343892 -0.001302590 0.000317950 4 6 0.001295171 -0.000031558 0.000271706 5 1 -0.000081745 0.000022836 -0.000072187 6 1 -0.000087216 -0.000010510 -0.000072684 7 1 -0.000158573 0.000133523 -0.000054987 8 1 -0.000124160 -0.000024210 -0.000141428 9 1 -0.000127939 -0.000002078 -0.000101937 10 1 -0.000135469 -0.000053395 -0.000033833 11 6 -0.000915880 -0.000646645 -0.000328460 12 1 0.000262842 -0.000027132 0.000022406 13 1 0.000189131 -0.000036861 0.000095389 14 6 -0.001115505 0.000905261 -0.000481342 15 1 0.000338035 -0.000019340 0.000050102 16 1 0.000172655 0.000034341 0.000123898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302590 RMS 0.000453232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921326 RMS 0.000169448 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09064 0.00164 0.00652 0.00828 0.01053 Eigenvalues --- 0.01204 0.01331 0.01495 0.01626 0.01860 Eigenvalues --- 0.02097 0.02234 0.02600 0.02780 0.03104 Eigenvalues --- 0.03381 0.04007 0.04257 0.04802 0.05433 Eigenvalues --- 0.05833 0.06232 0.06552 0.08021 0.09167 Eigenvalues --- 0.10743 0.10982 0.12105 0.21793 0.22671 Eigenvalues --- 0.25056 0.26078 0.26425 0.27088 0.27257 Eigenvalues --- 0.27342 0.27682 0.27913 0.39612 0.61042 Eigenvalues --- 0.62426 0.68774 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.55032 0.50934 0.22214 0.20193 -0.19048 A17 D2 D43 D46 R5 1 0.17272 -0.17057 0.15133 -0.14724 0.14449 RFO step: Lambda0=1.609637010D-05 Lambda=-1.14689372D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324830 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60539 -0.00027 0.00000 0.00143 0.00143 2.60682 R2 2.05115 -0.00006 0.00000 0.00022 0.00023 2.05137 R3 2.04435 -0.00005 0.00000 -0.00002 -0.00002 2.04432 R4 4.01580 0.00046 0.00000 -0.01377 -0.01377 4.00202 R5 2.66642 0.00092 0.00000 0.00055 0.00055 2.66698 R6 2.05961 0.00001 0.00000 -0.00041 -0.00041 2.05921 R7 2.60708 -0.00055 0.00000 0.00066 0.00066 2.60774 R8 2.05936 0.00002 0.00000 -0.00029 -0.00029 2.05907 R9 2.04490 -0.00009 0.00000 -0.00023 -0.00023 2.04467 R10 2.05193 -0.00010 0.00000 -0.00029 -0.00029 2.05164 R11 3.99247 0.00069 0.00000 -0.00119 -0.00119 3.99129 R12 4.40531 0.00006 0.00000 0.00181 0.00180 4.40712 R13 4.41285 0.00012 0.00000 -0.00040 -0.00040 4.41245 R14 4.29880 -0.00006 0.00000 0.00222 0.00222 4.30102 R15 2.04610 -0.00014 0.00000 -0.00014 -0.00014 2.04596 R16 2.04692 -0.00006 0.00000 0.00007 0.00007 2.04699 R17 2.60999 -0.00061 0.00000 0.00101 0.00101 2.61100 R18 2.04692 -0.00014 0.00000 -0.00051 -0.00051 2.04641 R19 2.04779 -0.00011 0.00000 -0.00034 -0.00034 2.04745 A1 2.12639 0.00005 0.00000 -0.00122 -0.00123 2.12516 A2 2.11198 -0.00002 0.00000 -0.00019 -0.00019 2.11179 A3 1.74098 0.00011 0.00000 0.00188 0.00188 1.74285 A4 1.97911 0.00002 0.00000 -0.00002 -0.00001 1.97909 A5 1.78465 -0.00009 0.00000 -0.00440 -0.00440 1.78025 A6 2.10904 -0.00013 0.00000 -0.00227 -0.00227 2.10677 A7 2.09650 0.00004 0.00000 0.00056 0.00055 2.09706 A8 2.06408 0.00009 0.00000 0.00128 0.00128 2.06536 A9 2.10863 -0.00014 0.00000 -0.00209 -0.00209 2.10654 A10 2.06445 0.00009 0.00000 0.00112 0.00112 2.06556 A11 2.09639 0.00004 0.00000 0.00061 0.00061 2.09700 A12 2.11055 -0.00003 0.00000 0.00032 0.00032 2.11087 A13 2.12435 0.00015 0.00000 0.00032 0.00032 2.12466 A14 1.74460 0.00013 0.00000 0.00064 0.00065 1.74524 A15 1.97880 -0.00001 0.00000 -0.00033 -0.00034 1.97847 A16 1.78390 -0.00014 0.00000 -0.00304 -0.00304 1.78086 A17 1.42860 0.00012 0.00000 -0.00824 -0.00823 1.42037 A18 1.56317 -0.00010 0.00000 -0.00090 -0.00090 1.56227 A19 1.56677 -0.00004 0.00000 0.00473 0.00474 1.57151 A20 1.91789 0.00003 0.00000 -0.00052 -0.00053 1.91737 A21 2.03631 -0.00007 0.00000 0.00564 0.00564 2.04194 A22 1.72397 0.00002 0.00000 -0.00326 -0.00325 1.72072 A23 1.99329 0.00000 0.00000 0.00001 0.00000 1.99329 A24 2.11089 0.00001 0.00000 -0.00005 -0.00004 2.11084 A25 2.10733 0.00004 0.00000 -0.00122 -0.00122 2.10611 A26 1.91878 0.00000 0.00000 -0.00053 -0.00053 1.91824 A27 1.56652 -0.00009 0.00000 -0.00149 -0.00149 1.56503 A28 1.57342 -0.00005 0.00000 -0.00028 -0.00027 1.57315 A29 1.72031 0.00002 0.00000 0.00081 0.00081 1.72112 A30 1.28592 -0.00008 0.00000 -0.00248 -0.00248 1.28344 A31 2.04506 -0.00009 0.00000 -0.00075 -0.00075 2.04430 A32 2.10949 0.00000 0.00000 0.00035 0.00035 2.10984 A33 2.10580 0.00005 0.00000 -0.00046 -0.00046 2.10534 A34 1.99182 0.00001 0.00000 0.00113 0.00113 1.99294 D1 0.57761 -0.00008 0.00000 0.00566 0.00566 0.58327 D2 -2.74328 -0.00013 0.00000 0.00298 0.00298 -2.74030 D3 -2.97070 0.00005 0.00000 0.00142 0.00142 -2.96928 D4 -0.00841 0.00001 0.00000 -0.00126 -0.00126 -0.00967 D5 -1.03750 0.00001 0.00000 -0.00278 -0.00278 -1.04028 D6 1.92480 -0.00004 0.00000 -0.00546 -0.00546 1.91934 D7 -2.13220 -0.00002 0.00000 -0.00814 -0.00814 -2.14034 D8 1.38780 -0.00013 0.00000 -0.00418 -0.00418 1.38362 D9 3.04876 0.00003 0.00000 0.00578 0.00579 3.05455 D10 -1.24109 0.00004 0.00000 0.00575 0.00575 -1.23534 D11 0.90267 0.00006 0.00000 0.00633 0.00634 0.90901 D12 -1.05444 0.00002 0.00000 0.00471 0.00471 -1.04972 D13 0.93890 0.00002 0.00000 0.00468 0.00467 0.94358 D14 3.08266 0.00005 0.00000 0.00526 0.00526 3.08792 D15 0.00203 0.00002 0.00000 -0.00087 -0.00088 0.00115 D16 2.96658 -0.00006 0.00000 -0.00312 -0.00313 2.96346 D17 -2.96352 0.00006 0.00000 0.00182 0.00182 -2.96170 D18 0.00104 -0.00002 0.00000 -0.00043 -0.00043 0.00060 D19 2.97673 -0.00016 0.00000 -0.00417 -0.00417 2.97256 D20 -0.58268 0.00014 0.00000 -0.00338 -0.00338 -0.58606 D21 1.04249 -0.00007 0.00000 -0.00099 -0.00100 1.04149 D22 0.01540 -0.00009 0.00000 -0.00192 -0.00193 0.01347 D23 2.73917 0.00022 0.00000 -0.00113 -0.00114 2.73804 D24 -1.91884 0.00000 0.00000 0.00125 0.00125 -1.91759 D25 -0.91131 -0.00010 0.00000 0.00218 0.00218 -0.90913 D26 -3.05752 -0.00006 0.00000 0.00256 0.00256 -3.05496 D27 1.23386 -0.00007 0.00000 0.00143 0.00144 1.23529 D28 -3.09087 -0.00007 0.00000 0.00269 0.00269 -3.08818 D29 1.04611 -0.00003 0.00000 0.00308 0.00308 1.04918 D30 -0.94570 -0.00004 0.00000 0.00195 0.00195 -0.94375 D31 -2.15823 0.00004 0.00000 0.00609 0.00607 -2.15216 D32 0.00485 -0.00002 0.00000 -0.00481 -0.00481 0.00004 D33 0.46143 -0.00005 0.00000 -0.00446 -0.00447 0.45696 D34 1.78875 -0.00014 0.00000 -0.00689 -0.00689 1.78186 D35 -1.78595 0.00002 0.00000 -0.00386 -0.00386 -1.78981 D36 -0.45250 0.00002 0.00000 -0.00367 -0.00366 -0.45616 D37 0.00408 -0.00002 0.00000 -0.00333 -0.00332 0.00076 D38 1.33141 -0.00010 0.00000 -0.00575 -0.00575 1.32566 D39 -2.24330 0.00005 0.00000 -0.00272 -0.00272 -2.24601 D40 -1.77489 0.00008 0.00000 -0.00329 -0.00329 -1.77817 D41 -1.31831 0.00005 0.00000 -0.00295 -0.00294 -1.32125 D42 0.00902 -0.00003 0.00000 -0.00537 -0.00537 0.00365 D43 2.71750 0.00012 0.00000 -0.00234 -0.00234 2.71516 D44 1.78738 -0.00004 0.00000 0.00022 0.00022 1.78760 D45 2.24396 -0.00007 0.00000 0.00056 0.00056 2.24452 D46 -2.71190 -0.00015 0.00000 -0.00186 -0.00186 -2.71376 D47 -0.00341 0.00000 0.00000 0.00116 0.00116 -0.00225 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.014907 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy= 2.309521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349262 0.298335 -0.013960 2 6 0 0.436164 -0.501759 -0.817639 3 6 0 0.279443 -1.904320 -0.811575 4 6 0 -0.663781 -2.504254 -0.002453 5 1 0 1.065561 -0.054972 -1.586830 6 1 0 0.794313 -2.485755 -1.575838 7 1 0 -0.896462 -3.555981 -0.104647 8 1 0 -0.921941 -2.098903 0.971070 9 1 0 -0.690853 -0.032110 0.962011 10 1 0 -0.347036 1.374257 -0.126644 11 6 0 -2.266277 -0.217677 -0.751374 12 1 0 -2.717282 0.395847 0.018278 13 1 0 -2.054699 0.310428 -1.673169 14 6 0 -2.417652 -1.591024 -0.744684 15 1 0 -2.993772 -2.083002 0.029104 16 1 0 -2.329039 -2.160582 -1.662095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379472 0.000000 3 C 2.425520 1.411303 0.000000 4 C 2.820205 2.425777 1.379954 0.000000 5 H 2.144871 1.089686 2.153854 3.391144 0.000000 6 H 3.390927 2.153921 1.089613 2.145210 2.445895 7 H 3.894021 3.407715 2.147204 1.081995 4.278255 8 H 2.654241 2.755866 2.158474 1.085680 3.830231 9 H 1.085540 2.158215 2.755404 2.653756 3.095498 10 H 1.081809 2.147164 3.407444 3.893405 2.484003 11 C 2.117780 2.718139 3.054354 2.890901 3.438838 12 H 2.370246 3.383589 3.867788 3.553573 4.133947 13 H 2.379420 2.756081 3.331017 3.556456 3.142769 14 C 2.895146 3.055500 2.716054 2.112098 3.898902 15 H 3.558939 3.870628 3.384170 2.367975 4.816880 16 H 3.561199 3.333339 2.755582 2.376048 3.995318 6 7 8 9 10 6 H 0.000000 7 H 2.483648 0.000000 8 H 3.095468 1.811323 0.000000 9 H 3.829722 3.687506 2.079692 0.000000 10 H 4.278146 4.960806 3.687592 1.811422 0.000000 11 C 3.897580 3.665913 2.883238 2.334970 2.570608 12 H 4.814160 4.352865 3.217894 2.276004 2.568337 13 H 3.993117 4.330230 3.752335 2.986903 2.537634 14 C 3.436288 2.566071 2.332145 2.885283 3.669103 15 H 4.133720 2.566372 2.275969 3.221787 4.356846 16 H 3.141418 2.534770 2.986182 3.754994 4.333709 11 12 13 14 15 11 C 0.000000 12 H 1.082674 0.000000 13 H 1.083220 1.818600 0.000000 14 C 1.381681 2.149313 2.146937 0.000000 15 H 2.148914 2.494244 3.083520 1.082915 0.000000 16 H 2.146679 3.083783 2.486217 1.083462 1.818802 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 -0.400318 -1.405900 0.509716 2 6 0 -1.270108 -0.688863 -0.285436 3 6 0 -1.250189 0.722299 -0.285040 4 6 0 -0.359169 1.414005 0.509881 5 1 0 -1.863153 -1.197547 -1.045011 6 1 0 -1.828987 1.248109 -1.043837 7 1 0 -0.231016 2.482945 0.401909 8 1 0 -0.050207 1.039345 1.480898 9 1 0 -0.079709 -1.040138 1.480193 10 1 0 -0.299579 -2.477387 0.399813 11 6 0 1.447779 -0.709175 -0.254550 12 1 0 1.966204 -1.273098 0.510571 13 1 0 1.276448 -1.258843 -1.172088 14 6 0 1.465222 0.672395 -0.253381 15 1 0 2.000919 1.220905 0.511387 16 1 0 1.309787 1.227150 -1.170975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993813 3.8655831 2.4556389 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 144.0457203694 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000349 -0.000248 -0.008498 Ang= 0.98 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) = 0.112860899237 A.U. after 14 cycles NFock= 13 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 -0.000104017 0.000038297 0.000008584 2 6 0.000044076 -0.000165853 -0.000065327 3 6 -0.000063518 0.000069520 0.000063507 4 6 0.000198327 -0.000033025 0.000019811 5 1 -0.000005957 -0.000005917 -0.000005756 6 1 -0.000009275 0.000003233 -0.000005758 7 1 0.000002146 0.000012204 -0.000004337 8 1 -0.000023736 -0.000002208 -0.000034769 9 1 -0.000048050 0.000028063 -0.000028907 10 1 0.000058241 0.000025042 0.000031963 11 6 0.000052018 -0.000010223 0.000059703 12 1 -0.000038068 -0.000011101 0.000012087 13 1 0.000036285 0.000003683 -0.000004888 14 6 -0.000133425 0.000036299 -0.000066998 15 1 0.000033604 0.000003708 0.000001071 16 1 0.000001351 0.000008279 0.000020014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198327 RMS 0.000055080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099475 RMS 0.000023455 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08937 0.00094 0.00588 0.00814 0.00921 Eigenvalues --- 0.01241 0.01323 0.01506 0.01623 0.01870 Eigenvalues --- 0.02087 0.02280 0.02609 0.02766 0.03116 Eigenvalues --- 0.03351 0.04019 0.04257 0.04814 0.05432 Eigenvalues --- 0.05831 0.06236 0.06539 0.08022 0.09204 Eigenvalues --- 0.10743 0.10980 0.12107 0.21787 0.22667 Eigenvalues --- 0.25059 0.26078 0.26428 0.27087 0.27258 Eigenvalues --- 0.27341 0.27682 0.27915 0.39816 0.61075 Eigenvalues --- 0.62426 0.68801 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54993 0.51017 0.22090 0.19971 -0.18927 D2 A17 D43 D46 R5 1 -0.16915 0.16845 0.15256 -0.14846 0.14560 RFO step: Lambda0=3.143951305D-08 Lambda=-1.35401783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187247 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 0.00010 0.00000 0.00047 0.00047 2.60730 R2 2.05137 -0.00001 0.00000 0.00000 0.00000 2.05137 R3 2.04432 0.00002 0.00000 0.00020 0.00020 2.04452 R4 4.00202 -0.00002 0.00000 -0.00540 -0.00540 3.99662 R5 2.66698 -0.00010 0.00000 -0.00046 -0.00046 2.66652 R6 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.60774 -0.00009 0.00000 -0.00023 -0.00023 2.60750 R8 2.05907 0.00000 0.00000 0.00011 0.00011 2.05918 R9 2.04467 -0.00001 0.00000 -0.00011 -0.00011 2.04457 R10 2.05164 -0.00002 0.00000 -0.00024 -0.00024 2.05140 R11 3.99129 0.00009 0.00000 0.00456 0.00456 3.99585 R12 4.40712 0.00000 0.00000 0.00054 0.00054 4.40766 R13 4.41245 -0.00002 0.00000 -0.00391 -0.00391 4.40854 R14 4.30102 -0.00001 0.00000 0.00047 0.00047 4.30150 R15 2.04596 0.00003 0.00000 0.00018 0.00018 2.04614 R16 2.04699 0.00001 0.00000 0.00018 0.00018 2.04716 R17 2.61100 0.00000 0.00000 0.00012 0.00012 2.61112 R18 2.04641 -0.00002 0.00000 -0.00021 -0.00021 2.04620 R19 2.04745 -0.00002 0.00000 -0.00024 -0.00024 2.04721 A1 2.12516 0.00000 0.00000 0.00014 0.00014 2.12530 A2 2.11179 0.00000 0.00000 -0.00056 -0.00056 2.11123 A3 1.74285 -0.00001 0.00000 0.00075 0.00075 1.74360 A4 1.97909 -0.00002 0.00000 -0.00058 -0.00058 1.97851 A5 1.78025 0.00003 0.00000 0.00136 0.00136 1.78161 A6 2.10677 0.00000 0.00000 0.00001 0.00001 2.10678 A7 2.09706 0.00000 0.00000 -0.00020 -0.00020 2.09686 A8 2.06536 0.00000 0.00000 0.00013 0.00013 2.06549 A9 2.10654 0.00003 0.00000 0.00042 0.00042 2.10696 A10 2.06556 -0.00002 0.00000 -0.00012 -0.00012 2.06544 A11 2.09700 -0.00002 0.00000 -0.00025 -0.00025 2.09675 A12 2.11087 -0.00001 0.00000 0.00009 0.00009 2.11096 A13 2.12466 0.00003 0.00000 0.00049 0.00049 2.12516 A14 1.74524 0.00000 0.00000 -0.00070 -0.00070 1.74454 A15 1.97847 -0.00001 0.00000 0.00021 0.00021 1.97867 A16 1.78086 0.00001 0.00000 0.00053 0.00054 1.78139 A17 1.42037 0.00002 0.00000 -0.00145 -0.00145 1.41891 A18 1.56227 0.00001 0.00000 0.00127 0.00127 1.56353 A19 1.57151 -0.00001 0.00000 0.00136 0.00136 1.57287 A20 1.91737 0.00000 0.00000 0.00021 0.00021 1.91757 A21 2.04194 -0.00001 0.00000 0.00209 0.00209 2.04404 A22 1.72072 0.00001 0.00000 -0.00110 -0.00110 1.71962 A23 1.99329 0.00000 0.00000 -0.00017 -0.00018 1.99311 A24 2.11084 0.00001 0.00000 -0.00045 -0.00045 2.11040 A25 2.10611 -0.00001 0.00000 -0.00050 -0.00050 2.10561 A26 1.91824 -0.00001 0.00000 0.00001 0.00001 1.91825 A27 1.56503 0.00000 0.00000 -0.00024 -0.00024 1.56480 A28 1.57315 0.00000 0.00000 -0.00203 -0.00203 1.57112 A29 1.72112 0.00000 0.00000 0.00160 0.00160 1.72271 A30 1.28344 0.00000 0.00000 -0.00153 -0.00153 1.28191 A31 2.04430 -0.00001 0.00000 -0.00255 -0.00255 2.04176 A32 2.10984 0.00000 0.00000 0.00012 0.00012 2.10996 A33 2.10534 0.00000 0.00000 0.00040 0.00040 2.10575 A34 1.99294 0.00000 0.00000 0.00039 0.00039 1.99333 D1 0.58327 -0.00002 0.00000 0.00064 0.00064 0.58391 D2 -2.74030 -0.00001 0.00000 0.00035 0.00035 -2.73995 D3 -2.96928 -0.00004 0.00000 -0.00240 -0.00240 -2.97168 D4 -0.00967 -0.00003 0.00000 -0.00269 -0.00268 -0.01235 D5 -1.04028 -0.00001 0.00000 -0.00042 -0.00042 -1.04070 D6 1.91934 0.00000 0.00000 -0.00071 -0.00071 1.91863 D7 -2.14034 0.00001 0.00000 -0.00211 -0.00210 -2.14244 D8 1.38362 0.00003 0.00000 0.00073 0.00073 1.38435 D9 3.05455 -0.00002 0.00000 0.00296 0.00296 3.05751 D10 -1.23534 -0.00001 0.00000 0.00277 0.00277 -1.23257 D11 0.90901 -0.00003 0.00000 0.00286 0.00286 0.91187 D12 -1.04972 0.00000 0.00000 0.00313 0.00313 -1.04660 D13 0.94358 0.00000 0.00000 0.00293 0.00294 0.94651 D14 3.08792 -0.00002 0.00000 0.00303 0.00303 3.09095 D15 0.00115 0.00000 0.00000 -0.00189 -0.00189 -0.00074 D16 2.96346 0.00000 0.00000 -0.00157 -0.00157 2.96189 D17 -2.96170 -0.00001 0.00000 -0.00157 -0.00157 -2.96327 D18 0.00060 -0.00001 0.00000 -0.00125 -0.00125 -0.00065 D19 2.97256 0.00000 0.00000 -0.00077 -0.00077 2.97178 D20 -0.58606 0.00004 0.00000 0.00154 0.00154 -0.58452 D21 1.04149 -0.00001 0.00000 -0.00098 -0.00098 1.04051 D22 0.01347 -0.00001 0.00000 -0.00111 -0.00111 0.01236 D23 2.73804 0.00003 0.00000 0.00120 0.00121 2.73924 D24 -1.91759 -0.00001 0.00000 -0.00132 -0.00132 -1.91891 D25 -0.90913 0.00000 0.00000 0.00351 0.00351 -0.90562 D26 -3.05496 0.00000 0.00000 0.00348 0.00348 -3.05148 D27 1.23529 0.00000 0.00000 0.00308 0.00308 1.23837 D28 -3.08818 0.00000 0.00000 0.00349 0.00349 -3.08468 D29 1.04918 0.00000 0.00000 0.00346 0.00346 1.05264 D30 -0.94375 0.00000 0.00000 0.00306 0.00306 -0.94070 D31 -2.15216 -0.00002 0.00000 0.00219 0.00219 -2.14997 D32 0.00004 0.00000 0.00000 -0.00369 -0.00369 -0.00365 D33 0.45696 0.00000 0.00000 -0.00307 -0.00307 0.45389 D34 1.78186 0.00000 0.00000 -0.00393 -0.00393 1.77793 D35 -1.78981 0.00001 0.00000 -0.00133 -0.00133 -1.79114 D36 -0.45616 -0.00001 0.00000 -0.00359 -0.00358 -0.45975 D37 0.00076 -0.00001 0.00000 -0.00296 -0.00296 -0.00221 D38 1.32566 -0.00001 0.00000 -0.00382 -0.00382 1.32184 D39 -2.24601 0.00000 0.00000 -0.00123 -0.00122 -2.24724 D40 -1.77817 -0.00002 0.00000 -0.00522 -0.00522 -1.78339 D41 -1.32125 -0.00002 0.00000 -0.00460 -0.00460 -1.32585 D42 0.00365 -0.00002 0.00000 -0.00545 -0.00545 -0.00180 D43 2.71516 -0.00001 0.00000 -0.00286 -0.00286 2.71231 D44 1.78760 -0.00002 0.00000 -0.00208 -0.00208 1.78552 D45 2.24452 -0.00002 0.00000 -0.00146 -0.00146 2.24306 D46 -2.71376 -0.00002 0.00000 -0.00232 -0.00232 -2.71608 D47 -0.00225 -0.00001 0.00000 0.00028 0.00028 -0.00197 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006234 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-6.612935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351145 0.297614 -0.013952 2 6 0 0.435708 -0.501856 -0.817287 3 6 0 0.279757 -1.904262 -0.812030 4 6 0 -0.662259 -2.505701 -0.002828 5 1 0 1.065419 -0.054229 -1.585716 6 1 0 0.794644 -2.484865 -1.576998 7 1 0 -0.894702 -3.557303 -0.106245 8 1 0 -0.921354 -2.101144 0.970634 9 1 0 -0.693201 -0.033081 0.961770 10 1 0 -0.347302 1.373791 -0.125140 11 6 0 -2.265117 -0.216740 -0.752221 12 1 0 -2.717783 0.398574 0.015159 13 1 0 -2.052897 0.309162 -1.675236 14 6 0 -2.418447 -1.589923 -0.743310 15 1 0 -2.993305 -2.080099 0.032403 16 1 0 -2.330591 -2.161407 -1.659446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379723 0.000000 3 C 2.425536 1.411061 0.000000 4 C 2.820548 2.425752 1.379831 0.000000 5 H 2.144968 1.089674 2.153712 3.391183 0.000000 6 H 3.390890 2.153677 1.089671 2.144997 2.445688 7 H 3.894143 3.407540 2.147098 1.081939 4.278135 8 H 2.654918 2.756084 2.158546 1.085552 3.830412 9 H 1.085539 2.158525 2.755782 2.654290 3.095622 10 H 1.081913 2.147143 3.407441 3.894177 2.483607 11 C 2.114921 2.716612 3.054128 2.893110 3.437092 12 H 2.368969 3.383526 3.869438 3.558134 4.132850 13 H 2.378225 2.754448 3.329511 3.557284 3.140695 14 C 2.892835 3.055416 2.717322 2.114511 3.899401 15 H 3.554810 3.869232 3.384807 2.369842 4.816191 16 H 3.559865 3.334030 2.756475 2.376185 3.997314 6 7 8 9 10 6 H 0.000000 7 H 2.483369 0.000000 8 H 3.095531 1.811291 0.000000 9 H 3.830179 3.688007 2.080629 0.000000 10 H 4.277986 4.961420 3.688554 1.811162 0.000000 11 C 3.897023 3.668063 2.885292 2.332899 2.569248 12 H 4.815218 4.357445 3.223148 2.276254 2.567082 13 H 3.990580 4.330438 3.753744 2.986587 2.538757 14 C 3.438009 2.568703 2.332432 2.882279 3.668157 15 H 4.135524 2.570115 2.274577 3.216284 4.353792 16 H 3.143010 2.534312 2.984444 3.752545 4.334185 11 12 13 14 15 11 C 0.000000 12 H 1.082769 0.000000 13 H 1.083313 1.818654 0.000000 14 C 1.381746 2.149186 2.146773 0.000000 15 H 2.148953 2.493999 3.083661 1.082804 0.000000 16 H 2.146876 3.083460 2.486176 1.083337 1.818833 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 -0.382304 -1.409284 0.510343 2 6 0 -1.261761 -0.703353 -0.284548 3 6 0 -1.258764 0.707705 -0.285523 4 6 0 -0.376921 1.411258 0.509021 5 1 0 -1.849309 -1.219969 -1.043023 6 1 0 -1.843639 1.225711 -1.045110 7 1 0 -0.261281 2.481396 0.399371 8 1 0 -0.062645 1.041446 1.480048 9 1 0 -0.065271 -1.039182 1.480348 10 1 0 -0.270883 -2.480014 0.402370 11 6 0 1.454678 -0.693732 -0.255405 12 1 0 1.981501 -1.252979 0.507543 13 1 0 1.288568 -1.243584 -1.173902 14 6 0 1.458288 0.688006 -0.252604 15 1 0 1.986792 1.241006 0.513776 16 1 0 1.296879 1.242574 -1.169130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992340 3.8661403 2.4555925 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 144.0469468830 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000242 -0.000074 -0.005729 Ang= 0.66 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) = 0.112860416739 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000041060 0.000028719 0.000014265 2 6 0.000009056 0.000000861 -0.000025866 3 6 -0.000031060 -0.000062978 0.000022357 4 6 0.000043584 0.000023059 -0.000010123 5 1 0.000001418 -0.000000477 -0.000000947 6 1 0.000005300 -0.000001126 0.000002162 7 1 -0.000010299 0.000008527 0.000004163 8 1 0.000002444 0.000002241 0.000002473 9 1 0.000005237 -0.000002165 0.000013108 10 1 -0.000001820 0.000001401 -0.000011041 11 6 0.000012095 0.000022142 0.000010462 12 1 0.000006208 -0.000007363 0.000021717 13 1 0.000002320 0.000012951 -0.000007204 14 6 0.000001645 -0.000019321 -0.000025233 15 1 -0.000001617 -0.000007756 -0.000007152 16 1 -0.000003450 0.000001287 -0.000003140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062978 RMS 0.000017499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042460 RMS 0.000009031 Search for a saddle point. Step number 6 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08932 0.00217 0.00547 0.00813 0.00877 Eigenvalues --- 0.01235 0.01324 0.01500 0.01614 0.01865 Eigenvalues --- 0.02084 0.02312 0.02609 0.02762 0.03131 Eigenvalues --- 0.03347 0.04030 0.04258 0.04820 0.05433 Eigenvalues --- 0.05831 0.06250 0.06535 0.08021 0.09230 Eigenvalues --- 0.10747 0.10980 0.12108 0.21787 0.22668 Eigenvalues --- 0.25061 0.26078 0.26430 0.27088 0.27260 Eigenvalues --- 0.27342 0.27683 0.27914 0.39970 0.61107 Eigenvalues --- 0.62433 0.68831 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.55098 0.51051 0.22265 0.19976 -0.19045 A17 D2 D43 D46 R5 1 0.17068 -0.16827 0.15177 -0.14726 0.14197 RFO step: Lambda0=7.724115722D-10 Lambda=-2.72746720D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093727 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60730 0.00004 0.00000 0.00000 0.00000 2.60730 R2 2.05137 0.00001 0.00000 0.00003 0.00003 2.05140 R3 2.04452 0.00000 0.00000 -0.00002 -0.00002 2.04450 R4 3.99662 -0.00002 0.00000 0.00034 0.00034 3.99696 R5 2.66652 0.00003 0.00000 0.00010 0.00010 2.66662 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60750 -0.00004 0.00000 -0.00004 -0.00004 2.60746 R8 2.05918 0.00000 0.00000 -0.00002 -0.00002 2.05916 R9 2.04457 -0.00001 0.00000 -0.00001 -0.00001 2.04456 R10 2.05140 0.00000 0.00000 0.00003 0.00003 2.05143 R11 3.99585 0.00001 0.00000 -0.00029 -0.00029 3.99556 R12 4.40766 0.00000 0.00000 0.00043 0.00043 4.40809 R13 4.40854 0.00001 0.00000 0.00050 0.00050 4.40904 R14 4.30150 0.00000 0.00000 -0.00044 -0.00044 4.30106 R15 2.04614 0.00001 0.00000 0.00001 0.00001 2.04615 R16 2.04716 0.00001 0.00000 0.00000 0.00000 2.04717 R17 2.61112 0.00002 0.00000 0.00000 0.00000 2.61113 R18 2.04620 0.00000 0.00000 0.00002 0.00002 2.04622 R19 2.04721 0.00000 0.00000 0.00002 0.00002 2.04723 A1 2.12530 -0.00001 0.00000 -0.00006 -0.00006 2.12524 A2 2.11123 0.00001 0.00000 0.00002 0.00002 2.11125 A3 1.74360 -0.00001 0.00000 0.00006 0.00006 1.74366 A4 1.97851 0.00000 0.00000 0.00011 0.00011 1.97863 A5 1.78161 0.00000 0.00000 -0.00036 -0.00036 1.78125 A6 2.10678 0.00000 0.00000 0.00003 0.00003 2.10682 A7 2.09686 0.00000 0.00000 0.00002 0.00002 2.09688 A8 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A9 2.10696 0.00000 0.00000 -0.00014 -0.00014 2.10682 A10 2.06544 0.00000 0.00000 0.00004 0.00004 2.06548 A11 2.09675 0.00000 0.00000 0.00010 0.00010 2.09685 A12 2.11096 0.00000 0.00000 0.00009 0.00009 2.11104 A13 2.12516 0.00000 0.00000 -0.00007 -0.00007 2.12509 A14 1.74454 0.00000 0.00000 -0.00020 -0.00020 1.74434 A15 1.97867 0.00000 0.00000 -0.00004 -0.00004 1.97863 A16 1.78139 0.00000 0.00000 -0.00008 -0.00008 1.78131 A17 1.41891 -0.00001 0.00000 0.00054 0.00054 1.41945 A18 1.56353 0.00000 0.00000 0.00020 0.00020 1.56373 A19 1.57287 0.00000 0.00000 -0.00063 -0.00063 1.57224 A20 1.91757 0.00000 0.00000 0.00012 0.00012 1.91769 A21 2.04404 0.00000 0.00000 -0.00085 -0.00085 2.04319 A22 1.71962 0.00000 0.00000 0.00082 0.00082 1.72043 A23 1.99311 0.00000 0.00000 0.00010 0.00010 1.99321 A24 2.11040 0.00000 0.00000 -0.00010 -0.00010 2.11030 A25 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A26 1.91825 0.00000 0.00000 -0.00016 -0.00016 1.91808 A27 1.56480 0.00000 0.00000 -0.00053 -0.00053 1.56427 A28 1.57112 0.00000 0.00000 0.00082 0.00082 1.57194 A29 1.72271 -0.00001 0.00000 -0.00095 -0.00095 1.72177 A30 1.28191 0.00000 0.00000 0.00023 0.00023 1.28213 A31 2.04176 0.00000 0.00000 0.00098 0.00098 2.04273 A32 2.10996 0.00000 0.00000 0.00009 0.00009 2.11005 A33 2.10575 0.00001 0.00000 -0.00005 -0.00005 2.10570 A34 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 0.58391 0.00000 0.00000 0.00007 0.00007 0.58398 D2 -2.73995 0.00000 0.00000 0.00012 0.00012 -2.73983 D3 -2.97168 0.00000 0.00000 0.00032 0.00032 -2.97136 D4 -0.01235 0.00000 0.00000 0.00037 0.00037 -0.01199 D5 -1.04070 -0.00001 0.00000 -0.00007 -0.00007 -1.04077 D6 1.91863 0.00000 0.00000 -0.00003 -0.00003 1.91860 D7 -2.14244 0.00000 0.00000 0.00038 0.00038 -2.14206 D8 1.38435 0.00000 0.00000 0.00016 0.00016 1.38451 D9 3.05751 -0.00001 0.00000 -0.00171 -0.00171 3.05580 D10 -1.23257 -0.00001 0.00000 -0.00161 -0.00161 -1.23418 D11 0.91187 -0.00001 0.00000 -0.00171 -0.00171 0.91016 D12 -1.04660 -0.00001 0.00000 -0.00179 -0.00179 -1.04839 D13 0.94651 -0.00001 0.00000 -0.00169 -0.00169 0.94482 D14 3.09095 -0.00001 0.00000 -0.00179 -0.00179 3.08915 D15 -0.00074 0.00001 0.00000 0.00065 0.00065 -0.00008 D16 2.96189 0.00000 0.00000 0.00065 0.00065 2.96253 D17 -2.96327 0.00000 0.00000 0.00060 0.00060 -2.96267 D18 -0.00065 0.00000 0.00000 0.00059 0.00059 -0.00005 D19 2.97178 -0.00001 0.00000 -0.00004 -0.00004 2.97174 D20 -0.58452 0.00000 0.00000 -0.00014 -0.00014 -0.58466 D21 1.04051 0.00000 0.00000 0.00016 0.00016 1.04067 D22 0.01236 -0.00001 0.00000 -0.00003 -0.00003 0.01233 D23 2.73924 0.00000 0.00000 -0.00012 -0.00012 2.73912 D24 -1.91891 0.00000 0.00000 0.00017 0.00017 -1.91874 D25 -0.90562 -0.00002 0.00000 -0.00195 -0.00195 -0.90757 D26 -3.05148 -0.00001 0.00000 -0.00178 -0.00178 -3.05325 D27 1.23837 -0.00001 0.00000 -0.00169 -0.00169 1.23668 D28 -3.08468 -0.00001 0.00000 -0.00194 -0.00194 -3.08662 D29 1.05264 -0.00001 0.00000 -0.00177 -0.00177 1.05088 D30 -0.94070 0.00000 0.00000 -0.00168 -0.00168 -0.94237 D31 -2.14997 0.00000 0.00000 -0.00170 -0.00170 -2.15167 D32 -0.00365 0.00000 0.00000 0.00214 0.00214 -0.00152 D33 0.45389 0.00000 0.00000 0.00168 0.00168 0.45556 D34 1.77793 0.00000 0.00000 0.00139 0.00139 1.77933 D35 -1.79114 0.00000 0.00000 0.00124 0.00124 -1.78991 D36 -0.45975 0.00000 0.00000 0.00182 0.00182 -0.45793 D37 -0.00221 0.00000 0.00000 0.00136 0.00136 -0.00085 D38 1.32184 0.00000 0.00000 0.00107 0.00107 1.32291 D39 -2.24724 0.00000 0.00000 0.00092 0.00092 -2.24632 D40 -1.78339 0.00001 0.00000 0.00185 0.00185 -1.78154 D41 -1.32585 0.00000 0.00000 0.00140 0.00140 -1.32445 D42 -0.00180 0.00000 0.00000 0.00111 0.00111 -0.00069 D43 2.71231 0.00000 0.00000 0.00096 0.00096 2.71326 D44 1.78552 0.00000 0.00000 0.00148 0.00148 1.78701 D45 2.24306 0.00000 0.00000 0.00103 0.00103 2.24409 D46 -2.71608 0.00000 0.00000 0.00074 0.00074 -2.71534 D47 -0.00197 0.00000 0.00000 0.00059 0.00059 -0.00138 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003251 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-1.359873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350871 0.297747 -0.014274 2 6 0 0.435631 -0.502068 -0.817608 3 6 0 0.279711 -1.904530 -0.811711 4 6 0 -0.662501 -2.505418 -0.002366 5 1 0 1.065045 -0.054789 -1.586481 6 1 0 0.794752 -2.485518 -1.576269 7 1 0 -0.895094 -3.557042 -0.105181 8 1 0 -0.921626 -2.100286 0.970866 9 1 0 -0.692420 -0.032564 0.961774 10 1 0 -0.347314 1.373849 -0.126106 11 6 0 -2.265378 -0.216772 -0.751562 12 1 0 -2.717896 0.397369 0.016852 13 1 0 -2.053561 0.310384 -1.673954 14 6 0 -2.418147 -1.590029 -0.744177 15 1 0 -2.993203 -2.081345 0.030683 16 1 0 -2.329702 -2.160456 -1.660929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379723 0.000000 3 C 2.425605 1.411115 0.000000 4 C 2.820458 2.425680 1.379807 0.000000 5 H 2.144979 1.089673 2.153732 3.391079 0.000000 6 H 3.390994 2.153742 1.089662 2.145030 2.445732 7 H 3.894078 3.407528 2.147126 1.081936 4.278104 8 H 2.654585 2.755918 2.158497 1.085568 3.830267 9 H 1.085556 2.158502 2.755820 2.654329 3.095606 10 H 1.081904 2.147148 3.407489 3.894016 2.483638 11 C 2.115103 2.716837 3.054444 2.892820 3.437302 12 H 2.369325 3.383791 3.869226 3.556851 4.133493 13 H 2.377782 2.754901 3.330686 3.557807 3.141131 14 C 2.893110 3.055012 2.716967 2.114359 3.898598 15 H 3.555842 3.869187 3.384207 2.369198 4.815758 16 H 3.559495 3.332942 2.756031 2.376844 3.995458 6 7 8 9 10 6 H 0.000000 7 H 2.483515 0.000000 8 H 3.095521 1.811276 0.000000 9 H 3.830186 3.688009 2.080407 0.000000 10 H 4.278084 4.961269 3.688197 1.811237 0.000000 11 C 3.897659 3.667818 2.884451 2.333163 2.569093 12 H 4.815368 4.356015 3.221027 2.276022 2.567802 13 H 3.992430 4.331291 3.753356 2.986198 2.537335 14 C 3.437586 2.568491 2.332662 2.883418 3.668097 15 H 4.134519 2.568696 2.275024 3.218390 4.354730 16 H 3.142458 2.535528 2.985406 3.753290 4.333227 11 12 13 14 15 11 C 0.000000 12 H 1.082775 0.000000 13 H 1.083313 1.818717 0.000000 14 C 1.381748 2.149132 2.146854 0.000000 15 H 2.149016 2.493995 3.083680 1.082814 0.000000 16 H 2.146857 3.083523 2.486257 1.083349 1.818802 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 -0.382490 -1.409495 0.510023 2 6 0 -1.261642 -0.703259 -0.284934 3 6 0 -1.258784 0.707853 -0.285280 4 6 0 -0.376790 1.410957 0.509452 5 1 0 -1.848851 -1.219554 -1.043888 6 1 0 -1.843843 1.226173 -1.044498 7 1 0 -0.261072 2.481145 0.400399 8 1 0 -0.062454 1.040609 1.480274 9 1 0 -0.066002 -1.039794 1.480377 10 1 0 -0.270710 -2.480115 0.401420 11 6 0 1.455010 -0.693579 -0.254647 12 1 0 1.981570 -1.251623 0.509371 13 1 0 1.289544 -1.244653 -1.172528 14 6 0 1.457924 0.688166 -0.253377 15 1 0 1.986400 1.242366 0.512170 16 1 0 1.296049 1.241595 -1.170523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991937 3.8661890 2.4556945 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 144.0472453376 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000019 -0.000027 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) = 0.112860238887 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.000035889 0.000012651 0.000003680 2 6 0.000013522 -0.000023162 -0.000016502 3 6 -0.000012894 -0.000003980 0.000011870 4 6 0.000035276 0.000000552 -0.000000565 5 1 0.000001471 -0.000000354 0.000000847 6 1 -0.000001377 0.000000955 -0.000001799 7 1 -0.000003693 0.000004523 0.000001050 8 1 -0.000006955 0.000000855 -0.000002538 9 1 -0.000002309 0.000002821 -0.000001833 10 1 0.000009203 0.000004622 0.000000433 11 6 0.000016612 0.000007070 0.000013978 12 1 0.000005201 -0.000003864 0.000011241 13 1 -0.000006264 0.000004488 -0.000006447 14 6 -0.000011145 -0.000009013 -0.000010459 15 1 -0.000007083 0.000001420 -0.000007816 16 1 0.000006325 0.000000415 0.000004859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035889 RMS 0.000010730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025622 RMS 0.000004424 Search for a saddle point. Step number 7 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08892 0.00146 0.00531 0.00738 0.00821 Eigenvalues --- 0.01254 0.01323 0.01516 0.01612 0.01871 Eigenvalues --- 0.02078 0.02331 0.02601 0.02761 0.03117 Eigenvalues --- 0.03319 0.04026 0.04258 0.04824 0.05433 Eigenvalues --- 0.05831 0.06256 0.06533 0.08016 0.09240 Eigenvalues --- 0.10748 0.10980 0.12111 0.21787 0.22668 Eigenvalues --- 0.25062 0.26078 0.26431 0.27088 0.27259 Eigenvalues --- 0.27341 0.27683 0.27913 0.40050 0.61097 Eigenvalues --- 0.62434 0.68847 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.55096 0.51046 0.22243 0.19900 -0.19066 A17 D2 D43 D46 R5 1 0.16954 -0.16770 0.15176 -0.14794 0.14196 RFO step: Lambda0=7.310325956D-12 Lambda=-1.10444234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069598 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60730 0.00003 0.00000 0.00003 0.00003 2.60733 R2 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R3 2.04450 0.00000 0.00000 0.00002 0.00002 2.04453 R4 3.99696 -0.00001 0.00000 -0.00027 -0.00027 3.99669 R5 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60746 -0.00002 0.00000 -0.00006 -0.00006 2.60740 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R9 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R10 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R11 3.99556 0.00001 0.00000 0.00028 0.00028 3.99584 R12 4.40809 0.00000 0.00000 0.00015 0.00015 4.40824 R13 4.40904 0.00000 0.00000 -0.00070 -0.00070 4.40834 R14 4.30106 -0.00001 0.00000 -0.00146 -0.00146 4.29960 R15 2.04615 0.00001 0.00000 0.00003 0.00003 2.04617 R16 2.04717 0.00001 0.00000 0.00002 0.00002 2.04719 R17 2.61113 0.00001 0.00000 0.00000 0.00000 2.61113 R18 2.04622 0.00000 0.00000 -0.00001 -0.00001 2.04621 R19 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 A1 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A2 2.11125 0.00000 0.00000 -0.00011 -0.00011 2.11114 A3 1.74366 0.00000 0.00000 0.00034 0.00034 1.74400 A4 1.97863 0.00000 0.00000 0.00001 0.00001 1.97864 A5 1.78125 0.00000 0.00000 0.00014 0.00014 1.78139 A6 2.10682 0.00000 0.00000 0.00004 0.00004 2.10686 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 A9 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A10 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A11 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11104 0.00000 0.00000 0.00007 0.00007 2.11111 A13 2.12509 0.00001 0.00000 0.00008 0.00008 2.12517 A14 1.74434 0.00000 0.00000 -0.00021 -0.00021 1.74413 A15 1.97863 0.00000 0.00000 -0.00004 -0.00004 1.97859 A16 1.78131 0.00000 0.00000 -0.00002 -0.00002 1.78129 A17 1.41945 0.00000 0.00000 0.00074 0.00074 1.42020 A18 1.56373 0.00000 0.00000 0.00020 0.00020 1.56393 A19 1.57224 0.00000 0.00000 -0.00026 -0.00026 1.57198 A20 1.91769 0.00000 0.00000 0.00020 0.00020 1.91789 A21 2.04319 0.00000 0.00000 -0.00035 -0.00035 2.04284 A22 1.72043 0.00000 0.00000 0.00075 0.00075 1.72119 A23 1.99321 0.00000 0.00000 0.00004 0.00004 1.99326 A24 2.11030 0.00000 0.00000 -0.00012 -0.00012 2.11017 A25 2.10574 0.00000 0.00000 0.00002 0.00002 2.10576 A26 1.91808 0.00000 0.00000 -0.00017 -0.00017 1.91791 A27 1.56427 0.00000 0.00000 -0.00018 -0.00018 1.56408 A28 1.57194 0.00000 0.00000 0.00028 0.00028 1.57222 A29 1.72177 0.00000 0.00000 -0.00067 -0.00067 1.72110 A30 1.28213 0.00000 0.00000 0.00030 0.00030 1.28244 A31 2.04273 0.00000 0.00000 0.00040 0.00040 2.04313 A32 2.11005 0.00000 0.00000 0.00005 0.00005 2.11010 A33 2.10570 0.00000 0.00000 0.00002 0.00002 2.10571 A34 1.99325 0.00000 0.00000 -0.00003 -0.00003 1.99321 D1 0.58398 0.00000 0.00000 0.00019 0.00019 0.58417 D2 -2.73983 0.00000 0.00000 0.00022 0.00022 -2.73962 D3 -2.97136 -0.00001 0.00000 -0.00009 -0.00009 -2.97145 D4 -0.01199 0.00000 0.00000 -0.00007 -0.00007 -0.01206 D5 -1.04077 0.00000 0.00000 0.00027 0.00027 -1.04050 D6 1.91860 0.00000 0.00000 0.00030 0.00030 1.91890 D7 -2.14206 0.00000 0.00000 0.00011 0.00011 -2.14196 D8 1.38451 0.00000 0.00000 0.00040 0.00040 1.38491 D9 3.05580 -0.00001 0.00000 -0.00148 -0.00148 3.05432 D10 -1.23418 0.00000 0.00000 -0.00143 -0.00143 -1.23561 D11 0.91016 -0.00001 0.00000 -0.00148 -0.00148 0.90868 D12 -1.04839 0.00000 0.00000 -0.00142 -0.00142 -1.04981 D13 0.94482 0.00000 0.00000 -0.00137 -0.00137 0.94345 D14 3.08915 0.00000 0.00000 -0.00142 -0.00142 3.08774 D15 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D16 2.96253 0.00000 0.00000 0.00004 0.00004 2.96257 D17 -2.96267 0.00000 0.00000 0.00005 0.00005 -2.96262 D18 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D19 2.97174 0.00000 0.00000 -0.00004 -0.00004 2.97169 D20 -0.58466 0.00000 0.00000 0.00028 0.00028 -0.58437 D21 1.04067 0.00000 0.00000 0.00010 0.00010 1.04078 D22 0.01233 0.00000 0.00000 -0.00001 -0.00001 0.01232 D23 2.73912 0.00001 0.00000 0.00031 0.00031 2.73943 D24 -1.91874 0.00000 0.00000 0.00014 0.00014 -1.91860 D25 -0.90757 0.00000 0.00000 -0.00132 -0.00132 -0.90889 D26 -3.05325 0.00000 0.00000 -0.00125 -0.00125 -3.05451 D27 1.23668 0.00000 0.00000 -0.00122 -0.00122 1.23546 D28 -3.08662 0.00000 0.00000 -0.00130 -0.00130 -3.08792 D29 1.05088 0.00000 0.00000 -0.00124 -0.00124 1.04964 D30 -0.94237 0.00000 0.00000 -0.00120 -0.00120 -0.94358 D31 -2.15167 0.00000 0.00000 -0.00146 -0.00146 -2.15313 D32 -0.00152 0.00000 0.00000 0.00162 0.00162 0.00010 D33 0.45556 0.00000 0.00000 0.00133 0.00133 0.45689 D34 1.77933 0.00000 0.00000 0.00129 0.00129 1.78062 D35 -1.78991 0.00000 0.00000 0.00137 0.00137 -1.78853 D36 -0.45793 0.00000 0.00000 0.00123 0.00123 -0.45670 D37 -0.00085 0.00000 0.00000 0.00094 0.00094 0.00009 D38 1.32291 0.00000 0.00000 0.00090 0.00090 1.32382 D39 -2.24632 0.00000 0.00000 0.00098 0.00098 -2.24534 D40 -1.78154 0.00000 0.00000 0.00128 0.00128 -1.78025 D41 -1.32445 0.00000 0.00000 0.00099 0.00099 -1.32347 D42 -0.00069 0.00000 0.00000 0.00096 0.00096 0.00026 D43 2.71326 0.00000 0.00000 0.00103 0.00103 2.71430 D44 1.78701 0.00000 0.00000 0.00144 0.00144 1.78844 D45 2.24409 0.00000 0.00000 0.00114 0.00114 2.24523 D46 -2.71534 0.00000 0.00000 0.00111 0.00111 -2.71422 D47 -0.00138 0.00000 0.00000 0.00119 0.00119 -0.00019 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-5.521879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350812 0.297868 -0.014735 2 6 0 0.435665 -0.502266 -0.817804 3 6 0 0.279727 -1.904720 -0.811462 4 6 0 -0.662520 -2.505345 -0.002015 5 1 0 1.065105 -0.055252 -1.586811 6 1 0 0.794805 -2.485939 -1.575828 7 1 0 -0.895182 -3.556980 -0.104491 8 1 0 -0.921961 -2.099834 0.970976 9 1 0 -0.692223 -0.032023 0.961496 10 1 0 -0.347067 1.373941 -0.126968 11 6 0 -2.265547 -0.216758 -0.750943 12 1 0 -2.717928 0.396495 0.018279 13 1 0 -2.054375 0.311308 -1.672976 14 6 0 -2.418015 -1.590055 -0.744725 15 1 0 -2.993355 -2.082156 0.029417 16 1 0 -2.328893 -2.159754 -1.661852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379739 0.000000 3 C 2.425644 1.411111 0.000000 4 C 2.820519 2.425664 1.379777 0.000000 5 H 2.144979 1.089673 2.153721 3.391050 0.000000 6 H 3.391022 2.153727 1.089667 2.145008 2.445694 7 H 3.894130 3.407528 2.147134 1.081929 4.278095 8 H 2.654583 2.755921 2.158520 1.085569 3.830276 9 H 1.085549 2.158510 2.755914 2.654534 3.095579 10 H 1.081916 2.147109 3.407495 3.894096 2.483538 11 C 2.114959 2.717081 3.054717 2.892787 3.437732 12 H 2.369399 3.384073 3.869108 3.556091 4.134214 13 H 2.377408 2.755634 3.331819 3.558497 3.142125 14 C 2.893175 3.054850 2.716851 2.114506 3.898313 15 H 3.556613 3.869368 3.384026 2.369150 4.815769 16 H 3.558891 3.332036 2.755559 2.377245 3.994218 6 7 8 9 10 6 H 0.000000 7 H 2.483549 0.000000 8 H 3.095572 1.811249 0.000000 9 H 3.830269 3.688203 2.080555 0.000000 10 H 4.278053 4.961343 3.688237 1.811249 0.000000 11 C 3.898123 3.667818 2.883782 2.332792 2.569092 12 H 4.815484 4.355163 3.219439 2.275250 2.568556 13 H 3.993977 4.332151 3.753191 2.985594 2.536579 14 C 3.437375 2.568602 2.332741 2.883922 3.668204 15 H 4.134006 2.568146 2.275417 3.219786 4.355675 16 H 3.141860 2.536365 2.985771 3.753382 4.332494 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381748 2.149070 2.146872 0.000000 15 H 2.149040 2.493931 3.083584 1.082809 0.000000 16 H 2.146858 3.083601 2.486288 1.083338 1.818769 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 -0.381564 -1.409878 0.509648 2 6 0 -1.261219 -0.703962 -0.285065 3 6 0 -1.259296 0.707148 -0.285046 4 6 0 -0.377699 1.410638 0.509731 5 1 0 -1.848150 -1.220437 -1.044113 6 1 0 -1.844783 1.225255 -1.044088 7 1 0 -0.262640 2.480918 0.400954 8 1 0 -0.062738 1.040215 1.480322 9 1 0 -0.065396 -1.040338 1.480161 10 1 0 -0.269254 -2.480420 0.400703 11 6 0 1.455661 -0.692618 -0.254024 12 1 0 1.982393 -1.249390 0.510821 13 1 0 1.291297 -1.244688 -1.171518 14 6 0 1.457318 0.689129 -0.253994 15 1 0 1.985621 1.244539 0.510787 16 1 0 1.294449 1.241599 -1.171530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992080 3.8661160 2.4556006 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 144.0467456760 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000008 -0.000334 Ang= -0.04 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) = 0.112860184057 A.U. after 10 cycles NFock= 9 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 -0.000008828 0.000006104 0.000007505 2 6 0.000002200 -0.000008247 -0.000011689 3 6 -0.000002871 -0.000001305 0.000002028 4 6 0.000007307 -0.000003761 0.000004728 5 1 -0.000000099 -0.000000183 -0.000000350 6 1 0.000000485 -0.000000231 0.000000287 7 1 0.000000681 0.000001350 -0.000000803 8 1 -0.000000022 0.000000024 -0.000002467 9 1 0.000001388 0.000000323 0.000003757 10 1 -0.000000417 0.000000924 0.000001155 11 6 0.000003385 0.000007443 -0.000004059 12 1 -0.000000382 -0.000000250 0.000001135 13 1 0.000001840 0.000001004 -0.000000138 14 6 -0.000009839 -0.000003111 -0.000001600 15 1 0.000002696 0.000000149 -0.000000560 16 1 0.000002474 -0.000000233 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011689 RMS 0.000003890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012571 RMS 0.000001947 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.08874 0.00161 0.00504 0.00625 0.00819 Eigenvalues --- 0.01252 0.01321 0.01547 0.01611 0.01869 Eigenvalues --- 0.02071 0.02342 0.02583 0.02765 0.03096 Eigenvalues --- 0.03293 0.04025 0.04259 0.04827 0.05432 Eigenvalues --- 0.05832 0.06266 0.06531 0.08012 0.09245 Eigenvalues --- 0.10749 0.10979 0.12112 0.21788 0.22668 Eigenvalues --- 0.25062 0.26078 0.26432 0.27088 0.27259 Eigenvalues --- 0.27341 0.27682 0.27912 0.40108 0.61091 Eigenvalues --- 0.62433 0.68856 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54966 0.51187 0.22186 0.19793 -0.19078 A17 D2 D43 D46 R5 1 0.16989 -0.16790 0.15171 -0.14843 0.14153 RFO step: Lambda0=2.719387215D-12 Lambda=-1.08904162D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012425 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60733 0.00001 0.00000 0.00006 0.00006 2.60739 R2 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R4 3.99669 -0.00001 0.00000 -0.00048 -0.00048 3.99621 R5 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99584 0.00000 0.00000 0.00047 0.00047 3.99631 R12 4.40824 0.00000 0.00000 0.00015 0.00015 4.40839 R13 4.40834 0.00000 0.00000 0.00016 0.00016 4.40850 R14 4.29960 0.00000 0.00000 0.00041 0.00041 4.30001 R15 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61113 0.00001 0.00000 0.00002 0.00002 2.61115 R18 2.04621 0.00000 0.00000 -0.00003 -0.00003 2.04619 R19 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04719 A1 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12520 A2 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A3 1.74400 0.00000 0.00000 -0.00001 -0.00001 1.74399 A4 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A5 1.78139 0.00000 0.00000 -0.00008 -0.00008 1.78131 A6 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09685 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 1.74413 0.00000 0.00000 -0.00015 -0.00015 1.74398 A15 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78129 0.00000 0.00000 0.00009 0.00009 1.78138 A17 1.42020 0.00000 0.00000 -0.00032 -0.00032 1.41988 A18 1.56393 0.00000 0.00000 0.00010 0.00010 1.56403 A19 1.57198 0.00000 0.00000 0.00011 0.00011 1.57209 A20 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A21 2.04284 0.00000 0.00000 0.00011 0.00011 2.04296 A22 1.72119 0.00000 0.00000 -0.00005 -0.00005 1.72114 A23 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A24 2.11017 0.00000 0.00000 -0.00005 -0.00005 2.11012 A25 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.56408 0.00000 0.00000 -0.00010 -0.00010 1.56398 A28 1.57222 0.00000 0.00000 -0.00016 -0.00016 1.57207 A29 1.72110 0.00000 0.00000 0.00002 0.00002 1.72112 A30 1.28244 0.00000 0.00000 -0.00009 -0.00009 1.28235 A31 2.04313 0.00000 0.00000 -0.00018 -0.00018 2.04295 A32 2.11010 0.00000 0.00000 0.00004 0.00004 2.11013 A33 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A34 1.99321 0.00000 0.00000 0.00004 0.00004 1.99326 D1 0.58417 0.00000 0.00000 0.00009 0.00009 0.58427 D2 -2.73962 0.00000 0.00000 0.00011 0.00011 -2.73951 D3 -2.97145 0.00000 0.00000 -0.00015 -0.00015 -2.97161 D4 -0.01206 0.00000 0.00000 -0.00014 -0.00014 -0.01220 D5 -1.04050 0.00000 0.00000 -0.00026 -0.00026 -1.04076 D6 1.91890 0.00000 0.00000 -0.00025 -0.00025 1.91865 D7 -2.14196 0.00000 0.00000 -0.00019 -0.00019 -2.14215 D8 1.38491 0.00000 0.00000 0.00003 0.00003 1.38494 D9 3.05432 0.00000 0.00000 0.00012 0.00012 3.05444 D10 -1.23561 0.00000 0.00000 0.00011 0.00011 -1.23550 D11 0.90868 0.00000 0.00000 0.00014 0.00014 0.90881 D12 -1.04981 0.00000 0.00000 0.00006 0.00006 -1.04974 D13 0.94345 0.00000 0.00000 0.00005 0.00005 0.94350 D14 3.08774 0.00000 0.00000 0.00008 0.00008 3.08782 D15 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D16 2.96257 0.00000 0.00000 0.00012 0.00012 2.96269 D17 -2.96262 0.00000 0.00000 0.00006 0.00006 -2.96256 D18 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00007 D19 2.97169 0.00000 0.00000 -0.00010 -0.00010 2.97160 D20 -0.58437 0.00000 0.00000 0.00014 0.00014 -0.58423 D21 1.04078 0.00000 0.00000 -0.00011 -0.00011 1.04066 D22 0.01232 0.00000 0.00000 -0.00014 -0.00014 0.01217 D23 2.73943 0.00000 0.00000 0.00010 0.00010 2.73953 D24 -1.91860 0.00000 0.00000 -0.00016 -0.00016 -1.91876 D25 -0.90889 0.00000 0.00000 0.00002 0.00002 -0.90887 D26 -3.05451 0.00000 0.00000 0.00003 0.00003 -3.05448 D27 1.23546 0.00000 0.00000 -0.00002 -0.00002 1.23544 D28 -3.08792 0.00000 0.00000 0.00002 0.00002 -3.08790 D29 1.04964 0.00000 0.00000 0.00003 0.00003 1.04967 D30 -0.94358 0.00000 0.00000 -0.00002 -0.00002 -0.94359 D31 -2.15313 0.00000 0.00000 0.00006 0.00006 -2.15307 D32 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D33 0.45689 0.00000 0.00000 -0.00008 -0.00008 0.45681 D34 1.78062 0.00000 0.00000 -0.00018 -0.00018 1.78044 D35 -1.78853 0.00000 0.00000 0.00012 0.00012 -1.78841 D36 -0.45670 0.00000 0.00000 -0.00003 -0.00003 -0.45673 D37 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00003 D38 1.32382 0.00000 0.00000 -0.00015 -0.00015 1.32367 D39 -2.24534 0.00000 0.00000 0.00016 0.00016 -2.24518 D40 -1.78025 0.00000 0.00000 -0.00016 -0.00016 -1.78041 D41 -1.32347 0.00000 0.00000 -0.00018 -0.00018 -1.32365 D42 0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00001 D43 2.71430 0.00000 0.00000 0.00003 0.00003 2.71432 D44 1.78844 0.00000 0.00000 0.00006 0.00006 1.78851 D45 2.24523 0.00000 0.00000 0.00004 0.00004 2.24527 D46 -2.71422 0.00000 0.00000 -0.00005 -0.00005 -2.71428 D47 -0.00019 0.00000 0.00000 0.00025 0.00025 0.00006 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.443836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3327 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2753 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.7673 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9595 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9238 -DE/DX = 0.0 ! ! A4 A(9,1,10) 113.3677 -DE/DX = 0.0 ! ! A5 A(10,1,11) 102.0659 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.714 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.141 -DE/DX = 0.0 ! ! A8 A(3,2,5) 118.3408 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7129 -DE/DX = 0.0 ! ! A10 A(2,3,6) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,3,6) 120.141 -DE/DX = 0.0 ! ! A12 A(3,4,7) 120.9577 -DE/DX = 0.0 ! ! A13 A(3,4,8) 121.7633 -DE/DX = 0.0 ! ! A14 A(3,4,14) 99.9313 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.3651 -DE/DX = 0.0 ! ! A16 A(7,4,14) 102.0604 -DE/DX = 0.0 ! ! A17 A(1,9,12) 81.3712 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6068 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0679 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8872 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0463 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6167 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2051 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9041 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.651 -DE/DX = 0.0 ! ! A26 A(4,14,11) 109.8882 -DE/DX = 0.0 ! ! A27 A(4,14,15) 89.6154 -DE/DX = 0.0 ! ! A28 A(4,14,16) 90.0817 -DE/DX = 0.0 ! ! A29 A(8,14,11) 98.6118 -DE/DX = 0.0 ! ! A30 A(8,14,15) 73.4782 -DE/DX = 0.0 ! ! A31 A(8,14,16) 117.0627 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8996 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6485 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2028 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.4706 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) -156.9685 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -170.2518 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -0.6909 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -59.6161 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 109.9448 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -122.725 -DE/DX = 0.0 ! ! D8 D(10,1,9,12) 79.3496 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 174.9995 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -70.7953 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 52.0633 -DE/DX = 0.0 ! ! D12 D(10,1,11,12) -60.1495 -DE/DX = 0.0 ! ! D13 D(10,1,11,13) 54.0557 -DE/DX = 0.0 ! ! D14 D(10,1,11,14) 176.9143 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) 169.743 -DE/DX = 0.0 ! ! D17 D(5,2,3,4) -169.7458 -DE/DX = 0.0 ! ! D18 D(5,2,3,6) -0.002 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 170.2656 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -33.4821 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 59.6322 -DE/DX = 0.0 ! ! D22 D(6,3,4,7) 0.7057 -DE/DX = 0.0 ! ! D23 D(6,3,4,8) 156.958 -DE/DX = 0.0 ! ! D24 D(6,3,4,14) -109.9277 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -52.0753 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -175.0104 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 70.7868 -DE/DX = 0.0 ! ! D28 D(7,4,14,11) -176.925 -DE/DX = 0.0 ! ! D29 D(7,4,14,15) 60.1398 -DE/DX = 0.0 ! ! D30 D(7,4,14,16) -54.063 -DE/DX = 0.0 ! ! D31 D(1,9,11,12) -123.3651 -DE/DX = 0.0 ! ! D32 D(1,11,14,4) 0.0059 -DE/DX = 0.0 ! ! D33 D(1,11,14,8) 26.1778 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.022 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4754 -DE/DX = 0.0 ! ! D36 D(9,11,14,4) -26.167 -DE/DX = 0.0 ! ! D37 D(9,11,14,8) 0.0049 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 75.8491 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -128.6484 -DE/DX = 0.0 ! ! D40 D(12,11,14,4) -102.001 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) -75.829 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 0.0151 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 155.5177 -DE/DX = 0.0 ! ! D44 D(13,11,14,4) 102.4703 -DE/DX = 0.0 ! ! D45 D(13,11,14,8) 128.6423 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -155.5136 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350812 0.297868 -0.014735 2 6 0 0.435665 -0.502266 -0.817804 3 6 0 0.279727 -1.904720 -0.811462 4 6 0 -0.662520 -2.505345 -0.002015 5 1 0 1.065105 -0.055252 -1.586811 6 1 0 0.794805 -2.485939 -1.575828 7 1 0 -0.895182 -3.556980 -0.104491 8 1 0 -0.921961 -2.099834 0.970976 9 1 0 -0.692223 -0.032023 0.961496 10 1 0 -0.347067 1.373941 -0.126968 11 6 0 -2.265547 -0.216758 -0.750943 12 1 0 -2.717928 0.396495 0.018279 13 1 0 -2.054375 0.311308 -1.672976 14 6 0 -2.418015 -1.590055 -0.744725 15 1 0 -2.993355 -2.082156 0.029417 16 1 0 -2.328893 -2.159754 -1.661852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379739 0.000000 3 C 2.425644 1.411111 0.000000 4 C 2.820519 2.425664 1.379777 0.000000 5 H 2.144979 1.089673 2.153721 3.391050 0.000000 6 H 3.391022 2.153727 1.089667 2.145008 2.445694 7 H 3.894130 3.407528 2.147134 1.081929 4.278095 8 H 2.654583 2.755921 2.158520 1.085569 3.830276 9 H 1.085549 2.158510 2.755914 2.654534 3.095579 10 H 1.081916 2.147109 3.407495 3.894096 2.483538 11 C 2.114959 2.717081 3.054717 2.892787 3.437732 12 H 2.369399 3.384073 3.869108 3.556091 4.134214 13 H 2.377408 2.755634 3.331819 3.558497 3.142125 14 C 2.893175 3.054850 2.716851 2.114506 3.898313 15 H 3.556613 3.869368 3.384026 2.369150 4.815769 16 H 3.558891 3.332036 2.755559 2.377245 3.994218 6 7 8 9 10 6 H 0.000000 7 H 2.483549 0.000000 8 H 3.095572 1.811249 0.000000 9 H 3.830269 3.688203 2.080555 0.000000 10 H 4.278053 4.961343 3.688237 1.811249 0.000000 11 C 3.898123 3.667818 2.883782 2.332792 2.569092 12 H 4.815484 4.355163 3.219439 2.275250 2.568556 13 H 3.993977 4.332151 3.753191 2.985594 2.536579 14 C 3.437375 2.568602 2.332741 2.883922 3.668204 15 H 4.134006 2.568146 2.275417 3.219786 4.355675 16 H 3.141860 2.536365 2.985771 3.753382 4.332494 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381748 2.149070 2.146872 0.000000 15 H 2.149040 2.493931 3.083584 1.082809 0.000000 16 H 2.146858 3.083601 2.486288 1.083338 1.818769 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 -0.381564 -1.409878 0.509648 2 6 0 -1.261219 -0.703962 -0.285065 3 6 0 -1.259296 0.707148 -0.285046 4 6 0 -0.377699 1.410638 0.509731 5 1 0 -1.848150 -1.220437 -1.044113 6 1 0 -1.844783 1.225255 -1.044088 7 1 0 -0.262640 2.480918 0.400954 8 1 0 -0.062738 1.040215 1.480322 9 1 0 -0.065396 -1.040338 1.480161 10 1 0 -0.269254 -2.480420 0.400703 11 6 0 1.455661 -0.692618 -0.254024 12 1 0 1.982393 -1.249390 0.510821 13 1 0 1.291297 -1.244688 -1.171518 14 6 0 1.457318 0.689129 -0.253994 15 1 0 1.985621 1.244539 0.510787 16 1 0 1.294449 1.241599 -1.171530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992080 3.8661160 2.4556006 ********************************************************************** 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 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -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 0.03066 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 0.24445 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 -0.75185 1 1 C 1S 0.34934 -0.08959 -0.47054 0.36870 0.04128 2 1PX -0.04135 0.11779 0.05599 0.05836 -0.16474 3 1PY 0.09852 -0.03998 0.01105 -0.08503 0.02328 4 1PZ -0.05784 0.03551 0.05755 0.12101 -0.05073 5 2 C 1S 0.42077 -0.30418 -0.28770 -0.26959 0.18322 6 1PX 0.08927 0.01570 -0.08285 0.14963 -0.01622 7 1PY 0.06839 -0.06934 0.20481 -0.20418 -0.12111 8 1PZ 0.05899 -0.01165 -0.06469 0.17737 0.00866 9 3 C 1S 0.42077 -0.30387 0.28798 -0.26965 -0.18317 10 1PX 0.08910 0.01599 0.08338 0.15017 0.01583 11 1PY -0.06863 0.06952 0.20451 0.20372 -0.12117 12 1PZ 0.05899 -0.01158 0.06470 0.17738 -0.00875 13 4 C 1S 0.34939 -0.08905 0.47062 0.36866 -0.04138 14 1PX -0.04160 0.11788 -0.05608 0.05860 0.16483 15 1PY -0.09840 0.03966 0.01119 0.08487 0.02288 16 1PZ -0.05785 0.03543 -0.05757 0.12104 0.05064 17 5 H 1S 0.13872 -0.12370 -0.13513 -0.18304 0.11915 18 6 H 1S 0.13872 -0.12356 0.13525 -0.18307 -0.11907 19 7 H 1S 0.12146 -0.01616 0.22681 0.21651 0.00735 20 8 H 1S 0.16154 -0.00765 0.17524 0.23628 0.03391 21 9 H 1S 0.16152 -0.00784 -0.17524 0.23629 -0.03404 22 10 H 1S 0.12144 -0.01642 -0.22679 0.21652 -0.00737 23 11 C 1S 0.27702 0.50612 -0.11964 -0.12807 -0.40899 24 1PX -0.04584 0.04503 0.03288 -0.05748 -0.03658 25 1PY 0.06292 0.14401 0.08503 -0.08304 0.27849 26 1PZ 0.01256 -0.00510 -0.01091 0.06219 0.00318 27 12 H 1S 0.11320 0.21064 -0.07945 -0.01908 -0.28971 28 13 H 1S 0.11891 0.19659 -0.08219 -0.05945 -0.27195 29 14 C 1S 0.27706 0.50624 0.11905 -0.12794 0.40900 30 1PX -0.04601 0.04467 -0.03276 -0.05729 0.03732 31 1PY -0.06279 -0.14403 0.08530 0.08326 0.27838 32 1PZ 0.01256 -0.00510 0.01094 0.06221 -0.00320 33 15 H 1S 0.11321 0.21073 0.07920 -0.01900 0.28970 34 16 H 1S 0.11893 0.19668 0.08195 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23981 0.06008 -0.00920 -0.00422 0.02872 2 1PX 0.14977 -0.01596 0.08299 0.24087 0.00981 3 1PY -0.11941 -0.34618 -0.09886 -0.04845 -0.04958 4 1PZ 0.25298 -0.15541 0.15882 0.30681 0.14773 5 2 C 1S -0.28060 0.00139 0.02502 -0.01987 -0.01985 6 1PX 0.07070 -0.13065 -0.20758 -0.18609 -0.14050 7 1PY 0.16650 -0.29706 0.03831 0.28636 -0.05507 8 1PZ 0.11738 -0.23167 -0.13229 -0.16008 -0.07106 9 3 C 1S 0.28060 0.00135 0.02508 -0.01991 -0.01971 10 1PX -0.07023 -0.12983 -0.20772 -0.18687 -0.14007 11 1PY 0.16675 0.29740 -0.03770 -0.28587 0.05545 12 1PZ -0.11743 -0.23163 -0.13233 -0.16010 -0.07065 13 4 C 1S -0.23980 0.06012 -0.00925 -0.00422 0.02883 14 1PX -0.15004 -0.01503 0.08323 0.24097 0.00975 15 1PY -0.11894 0.34626 0.09861 0.04788 0.04851 16 1PZ -0.25306 -0.15533 0.15881 0.30679 0.14803 17 5 H 1S -0.25959 0.24394 0.13827 0.04723 0.10236 18 6 H 1S 0.25963 0.24390 0.13834 0.04719 0.10211 19 7 H 1S -0.18739 0.26315 0.05770 0.03530 0.03353 20 8 H 1S -0.24395 -0.14803 0.10461 0.23682 0.10552 21 9 H 1S 0.24391 -0.14808 0.10465 0.23687 0.10509 22 10 H 1S 0.18744 0.26311 0.05773 0.03523 0.03426 23 11 C 1S -0.14380 0.01040 -0.00306 -0.02075 0.02205 24 1PX -0.03172 0.00550 0.20013 -0.11009 -0.11505 25 1PY 0.09371 -0.09575 -0.04491 -0.19071 0.56151 26 1PZ 0.04965 -0.13629 0.42618 -0.22203 -0.02997 27 12 H 1S -0.07769 -0.02114 0.28215 -0.07455 -0.25526 28 13 H 1S -0.12470 0.11917 -0.24209 0.19876 -0.17002 29 14 C 1S 0.14380 0.01029 -0.00304 -0.02074 0.02209 30 1PX 0.03196 0.00571 0.20026 -0.10960 -0.11643 31 1PY 0.09362 0.09568 0.04442 0.19099 -0.56122 32 1PZ -0.04979 -0.13627 0.42618 -0.22199 -0.02985 33 15 H 1S 0.07763 -0.02121 0.28217 -0.07453 -0.25517 34 16 H 1S 0.12478 0.11910 -0.24208 0.19874 -0.17009 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 0.05076 0.00688 -0.05270 0.00574 -0.01050 2 1PX -0.08688 0.31306 0.11306 -0.07460 0.10606 3 1PY 0.48476 -0.04669 0.01139 -0.32977 0.05681 4 1PZ 0.11781 -0.22553 0.29529 -0.03731 0.23674 5 2 C 1S 0.06365 -0.02291 0.06563 0.04697 0.02028 6 1PX 0.14263 0.28426 -0.25196 -0.04185 -0.14716 7 1PY 0.00375 0.18437 -0.02558 0.38713 0.00551 8 1PZ 0.20130 -0.27667 -0.20600 0.19837 -0.13755 9 3 C 1S -0.06369 -0.02327 -0.06553 0.04695 -0.02028 10 1PX -0.14295 0.28501 0.25042 -0.04284 0.14717 11 1PY 0.00436 -0.18528 -0.02523 -0.38702 0.00526 12 1PZ -0.20137 -0.27571 0.20736 0.19849 0.13754 13 4 C 1S -0.05071 0.00716 0.05267 0.00574 0.01051 14 1PX 0.08810 0.31274 -0.11459 -0.07388 -0.10591 15 1PY 0.48461 0.04599 0.01141 0.33005 0.05700 16 1PZ -0.11745 -0.22708 -0.29414 -0.03739 -0.23675 17 5 H 1S -0.12684 -0.05380 0.27280 -0.22242 0.16193 18 6 H 1S 0.12706 -0.05514 -0.27245 -0.22254 -0.16186 19 7 H 1S 0.34737 0.08510 0.05356 0.26973 0.06253 20 8 H 1S -0.18658 -0.09182 -0.20022 -0.15854 -0.18450 21 9 H 1S 0.18678 -0.09072 0.20072 -0.15844 0.18451 22 10 H 1S -0.34733 0.08479 -0.05405 0.26966 -0.06261 23 11 C 1S 0.02238 -0.01004 -0.00107 0.00359 -0.00034 24 1PX 0.00017 -0.30285 0.11986 0.16853 -0.15853 25 1PY -0.00293 0.03452 0.00161 0.10844 0.00116 26 1PZ 0.04544 0.19018 0.26937 -0.04927 -0.37577 27 12 H 1S 0.03471 -0.02445 0.20549 -0.00886 -0.28240 28 13 H 1S -0.02466 -0.09215 -0.19956 -0.03131 0.27942 29 14 C 1S -0.02233 -0.01003 0.00112 0.00355 0.00034 30 1PX -0.00038 -0.30362 -0.11843 0.16831 0.15854 31 1PY -0.00413 -0.03379 0.00207 -0.10886 0.00077 32 1PZ -0.04550 0.18890 -0.27026 -0.04927 0.37580 33 15 H 1S -0.03523 -0.02553 -0.20537 -0.00882 0.28241 34 16 H 1S 0.02429 -0.09123 0.19999 -0.03132 -0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05807 0.04371 0.08130 -0.01807 -0.04921 2 1PX 0.46867 0.02931 0.47998 0.03111 -0.34798 3 1PY 0.15997 0.03618 0.14411 -0.00620 -0.09774 4 1PZ -0.26390 0.04591 -0.28367 -0.02206 0.17988 5 2 C 1S 0.00040 -0.00638 0.00423 0.01678 -0.05367 6 1PX 0.21103 0.33908 -0.22841 -0.34401 0.30367 7 1PY 0.03525 0.02092 -0.04702 -0.00891 0.00247 8 1PZ -0.25797 -0.29336 0.20859 0.29289 -0.29853 9 3 C 1S -0.00057 -0.00637 0.00427 -0.01677 0.05369 10 1PX -0.20209 0.34440 -0.22938 0.34321 -0.30369 11 1PY 0.03529 -0.02275 0.04768 -0.00967 0.00330 12 1PZ 0.25027 -0.29989 0.20950 -0.29215 0.29857 13 4 C 1S -0.05698 0.04522 0.08128 0.01835 0.04930 14 1PX -0.46723 0.04116 0.47961 -0.02937 0.34794 15 1PY 0.16015 -0.04034 -0.14529 -0.00664 -0.09870 16 1PZ 0.26489 0.03912 -0.28364 0.02101 -0.17997 17 5 H 1S 0.05383 0.00598 0.03357 -0.01091 0.00101 18 6 H 1S -0.05364 0.00733 0.03354 0.01105 -0.00100 19 7 H 1S 0.04120 -0.00923 -0.00710 0.00187 0.02129 20 8 H 1S -0.00536 0.09714 -0.01216 0.07275 -0.01733 21 9 H 1S 0.00788 0.09696 -0.01189 -0.07277 0.01733 22 10 H 1S -0.04144 -0.00822 -0.00707 -0.00184 -0.02129 23 11 C 1S -0.02652 -0.07476 -0.04548 0.07000 0.05844 24 1PX -0.21183 0.48024 0.21511 -0.48690 -0.34847 25 1PY 0.02426 0.09912 0.04201 -0.06960 -0.05587 26 1PZ 0.10658 -0.18716 -0.09122 0.19684 0.14642 27 12 H 1S -0.05229 -0.00942 -0.04845 -0.04312 0.00078 28 13 H 1S -0.07596 -0.02254 -0.04268 -0.03135 -0.00196 29 14 C 1S 0.02459 -0.07547 -0.04524 -0.07023 -0.05852 30 1PX 0.22404 0.47431 0.21310 0.48743 0.34848 31 1PY 0.02113 -0.10088 -0.04229 -0.07098 -0.05676 32 1PZ -0.11129 -0.18438 -0.09046 -0.19716 -0.14650 33 15 H 1S 0.05207 -0.01076 -0.04864 0.04299 -0.00080 34 16 H 1S 0.07537 -0.02445 -0.04281 0.03122 0.00194 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 0.03951 -0.14397 -0.02917 -0.01872 0.14525 2 1PX -0.12968 0.22009 0.00106 0.00914 -0.10875 3 1PY 0.22602 -0.08960 0.00195 -0.03995 0.40408 4 1PZ -0.02692 0.31182 -0.00550 -0.01830 0.08000 5 2 C 1S 0.14346 0.07203 -0.00626 0.02406 -0.24179 6 1PX -0.05629 0.29658 -0.00666 0.00114 -0.07200 7 1PY 0.56929 -0.06277 -0.03699 -0.01730 0.15088 8 1PZ -0.04729 0.29516 0.00634 0.00459 -0.06963 9 3 C 1S -0.14339 0.07222 0.00623 0.02409 -0.24220 10 1PX 0.05798 0.29681 0.00659 0.00120 -0.07262 11 1PY 0.56918 0.06174 -0.03704 0.01714 -0.15052 12 1PZ 0.04743 0.29519 -0.00633 0.00457 -0.06979 13 4 C 1S -0.03958 -0.14403 0.02923 -0.01859 0.14546 14 1PX 0.13038 0.22034 -0.00106 0.00924 -0.11001 15 1PY 0.22578 0.08891 0.00193 0.03995 -0.40393 16 1PZ 0.02707 0.31197 0.00557 -0.01829 0.07979 17 5 H 1S 0.11081 0.31076 -0.01448 -0.02078 0.16606 18 6 H 1S -0.11071 0.31076 0.01454 -0.02073 0.16611 19 7 H 1S -0.24694 0.04565 -0.02659 -0.02829 0.29822 20 8 H 1S 0.07517 -0.20595 -0.01961 0.03858 -0.28603 21 9 H 1S -0.07522 -0.20584 0.01951 0.03863 -0.28604 22 10 H 1S 0.24690 0.04549 0.02657 -0.02815 0.29829 23 11 C 1S 0.01088 0.00309 0.20524 -0.02449 0.01624 24 1PX -0.00021 -0.01141 -0.06703 -0.17223 -0.00052 25 1PY 0.02358 -0.00186 0.62750 0.02284 -0.01610 26 1PZ 0.00050 -0.00453 0.02687 -0.39919 -0.04765 27 12 H 1S 0.00906 0.00536 0.16458 0.41270 0.02796 28 13 H 1S 0.00329 -0.00748 0.16741 -0.36533 -0.06328 29 14 C 1S -0.01087 0.00310 -0.20505 -0.02537 0.01617 30 1PX 0.00027 -0.01143 0.06931 -0.17210 -0.00044 31 1PY 0.02359 0.00186 0.62748 -0.01977 0.01630 32 1PZ -0.00048 -0.00453 -0.02518 -0.39944 -0.04769 33 15 H 1S -0.00909 0.00537 -0.16640 0.41214 0.02793 34 16 H 1S -0.00329 -0.00746 -0.16595 -0.36613 -0.06334 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 -0.21337 0.16673 0.39965 -0.00842 0.18665 2 1PX 0.23203 0.01944 0.04568 0.01073 0.05054 3 1PY -0.03927 0.11591 -0.14253 0.01539 -0.36979 4 1PZ 0.34142 0.15104 0.14480 -0.01123 -0.00757 5 2 C 1S 0.35227 -0.34039 -0.00654 -0.07378 0.15170 6 1PX 0.24871 0.13155 -0.05824 0.04257 0.07894 7 1PY -0.03158 -0.05544 0.03314 0.00468 0.28412 8 1PZ 0.17402 0.15567 -0.08045 0.07039 0.10150 9 3 C 1S -0.35214 0.34022 -0.00601 0.07376 -0.15108 10 1PX -0.24862 -0.13165 -0.05840 -0.04251 -0.07833 11 1PY -0.03084 -0.05517 -0.03322 0.00479 0.28481 12 1PZ -0.17383 -0.15558 -0.08062 -0.07035 -0.10177 13 4 C 1S 0.21329 -0.16701 0.39969 0.00822 -0.18658 14 1PX -0.23199 -0.01921 0.04605 -0.01077 -0.05120 15 1PY -0.03820 0.11577 0.14275 0.01537 -0.36972 16 1PZ -0.34142 -0.15126 0.14483 0.01115 0.00802 17 5 H 1S -0.04814 0.39990 -0.05158 0.11426 0.10987 18 6 H 1S 0.04825 -0.39968 -0.05199 -0.11419 -0.11070 19 7 H 1S -0.14867 -0.00123 -0.38455 -0.00006 0.43426 20 8 H 1S 0.20155 0.31426 -0.32117 0.00314 0.02445 21 9 H 1S -0.20141 -0.31398 -0.32128 -0.00295 -0.02492 22 10 H 1S 0.14834 0.00159 -0.38425 0.00024 -0.43424 23 11 C 1S -0.00711 0.08894 0.09917 -0.47069 0.02686 24 1PX -0.01919 0.03852 0.02239 -0.13199 -0.00492 25 1PY -0.00761 0.02376 -0.06801 -0.03102 0.04021 26 1PZ 0.00279 0.01454 -0.01956 -0.06240 -0.02916 27 12 H 1S 0.00308 -0.07163 -0.07822 0.40765 0.02319 28 13 H 1S 0.00442 -0.03591 -0.10353 0.25286 -0.01894 29 14 C 1S 0.00712 -0.08900 0.09926 0.47090 -0.02671 30 1PX 0.01919 -0.03848 0.02262 0.13200 0.00503 31 1PY -0.00766 0.02382 0.06784 -0.03120 0.04032 32 1PZ -0.00274 -0.01450 -0.01959 0.06229 0.02913 33 15 H 1S -0.00313 0.07167 -0.07824 -0.40781 -0.02332 34 16 H 1S -0.00439 0.03599 -0.10354 -0.25313 0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09261 0.00146 0.10157 -0.31180 2 1PX -0.12683 -0.00448 0.04624 -0.02364 3 1PY -0.14340 0.02443 0.01111 -0.08961 4 1PZ -0.22880 0.01058 0.05684 -0.17365 5 2 C 1S -0.29805 -0.01260 0.01757 -0.06274 6 1PX 0.06842 -0.01045 -0.03840 0.19810 7 1PY 0.24364 -0.02373 -0.01483 0.05178 8 1PZ 0.12824 -0.01408 -0.02846 0.26131 9 3 C 1S -0.29835 0.01268 0.01761 0.06276 10 1PX 0.06772 0.01017 -0.03866 -0.19789 11 1PY -0.24327 -0.02369 0.01513 0.05234 12 1PZ 0.12816 0.01391 -0.02886 -0.26125 13 4 C 1S 0.09224 -0.00088 0.10188 0.31155 14 1PX -0.12645 0.00480 0.04619 0.02330 15 1PY 0.14304 0.02434 -0.01144 -0.08964 16 1PZ -0.22864 -0.01027 0.05704 0.17354 17 5 H 1S 0.39641 -0.01108 -0.05113 0.28377 18 6 H 1S 0.39635 0.01080 -0.05157 -0.28373 19 7 H 1S -0.19876 -0.02455 -0.06164 -0.10413 20 8 H 1S 0.17194 0.01560 -0.12859 -0.38423 21 9 H 1S 0.17205 -0.01633 -0.12818 0.38451 22 10 H 1S -0.19962 0.02421 -0.06167 0.10425 23 11 C 1S -0.04508 0.10659 -0.35961 0.06492 24 1PX -0.00373 -0.16416 -0.05149 -0.01037 25 1PY 0.03326 0.00625 0.27304 -0.01629 26 1PZ 0.00744 -0.45110 0.04874 0.00110 27 12 H 1S 0.04087 0.27205 0.33077 -0.05608 28 13 H 1S 0.04564 -0.42533 0.37552 -0.05685 29 14 C 1S -0.04510 -0.10863 -0.35878 -0.06463 30 1PX -0.00382 0.16381 -0.05305 0.01037 31 1PY -0.03319 0.00429 -0.27283 -0.01609 32 1PZ 0.00749 0.45124 0.04625 -0.00114 33 15 H 1S 0.04082 -0.27005 0.33203 0.05580 34 16 H 1S 0.04565 0.42733 0.37295 0.05654 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03115 0.98523 3 1PY -0.03053 0.00307 1.08812 4 1PZ 0.03544 0.02443 0.04789 1.07117 5 2 C 1S 0.29855 -0.33368 0.25658 -0.27034 1.10056 6 1PX 0.36377 0.19727 0.34382 -0.51637 -0.05282 7 1PY -0.23935 0.30628 -0.06740 0.18144 -0.02891 8 1PZ 0.25176 -0.62749 0.12853 0.07696 -0.03461 9 3 C 1S -0.00276 0.00240 -0.01312 -0.00891 0.28490 10 1PX 0.00710 0.00220 0.01878 0.01477 -0.01724 11 1PY 0.00747 -0.02564 0.01553 -0.00071 -0.48754 12 1PZ -0.01580 0.02080 -0.00117 -0.01489 0.03088 13 4 C 1S -0.03375 -0.04144 -0.02941 0.01852 -0.00276 14 1PX -0.04133 -0.22929 -0.07191 0.12790 0.00243 15 1PY 0.02951 0.07258 0.02696 -0.04475 0.01311 16 1PZ 0.01849 0.12800 0.04442 -0.11508 -0.00890 17 5 H 1S -0.01270 0.01418 -0.00704 0.02011 0.56720 18 6 H 1S 0.03982 -0.05908 0.02676 -0.02000 -0.01954 19 7 H 1S 0.01343 0.01324 0.00994 -0.00218 0.04892 20 8 H 1S 0.00452 0.00089 0.01641 0.00242 -0.01653 21 9 H 1S 0.55217 0.24728 0.30615 0.70769 0.00167 22 10 H 1S 0.55287 0.07175 -0.80681 -0.10569 -0.01343 23 11 C 1S 0.01370 0.10900 0.04810 -0.06667 -0.00181 24 1PX -0.13449 -0.40005 -0.14858 0.22204 0.00221 25 1PY -0.01925 -0.08530 -0.01704 0.04963 0.00068 26 1PZ 0.04801 0.17383 0.05773 -0.09426 0.00571 27 12 H 1S -0.00044 0.02489 0.00036 -0.01253 0.00801 28 13 H 1S 0.00667 0.01390 0.00270 -0.01080 0.00072 29 14 C 1S -0.00427 0.00868 -0.00409 -0.01255 -0.00625 30 1PX 0.03244 0.00872 0.00739 0.01815 0.01330 31 1PY -0.00096 0.02250 0.01013 -0.01458 -0.00014 32 1PZ -0.01398 -0.00304 -0.00282 -0.00979 -0.00548 33 15 H 1S 0.00897 0.03442 0.01414 -0.02080 0.00203 34 16 H 1S 0.00882 0.03343 0.01337 -0.01842 0.00161 6 7 8 9 10 6 1PX 1.00962 7 1PY 0.02690 0.99300 8 1PZ 0.00528 0.02303 1.05068 9 3 C 1S -0.01592 0.48759 0.03090 1.10057 10 1PX 0.36976 -0.01497 -0.24246 -0.05275 1.00950 11 1PY 0.01221 -0.64804 -0.01621 0.02906 -0.02695 12 1PZ -0.24241 0.01684 0.31149 -0.03460 0.00519 13 4 C 1S 0.00708 -0.00749 -0.01580 0.29853 0.36445 14 1PX 0.00222 0.02567 0.02079 -0.33437 0.19547 15 1PY -0.01874 0.01551 0.00111 -0.25565 -0.34447 16 1PZ 0.01476 0.00067 -0.01488 -0.27036 -0.51683 17 5 H 1S -0.42606 -0.37947 -0.56412 -0.01954 0.00769 18 6 H 1S 0.00764 -0.01996 -0.01001 0.56720 -0.42500 19 7 H 1S -0.00298 0.06705 0.00971 -0.01343 -0.01605 20 8 H 1S 0.03879 -0.01713 -0.03440 0.00167 -0.02994 21 9 H 1S -0.02992 0.00611 0.00068 -0.01653 0.03884 22 10 H 1S -0.01602 0.00254 -0.00267 0.04892 -0.00319 23 11 C 1S -0.02102 -0.00426 0.02366 -0.00625 -0.03932 24 1PX -0.00765 0.00051 0.01318 0.01330 0.21625 25 1PY 0.02390 0.00595 -0.02097 0.00011 0.02904 26 1PZ -0.00273 -0.00784 0.00324 -0.00548 -0.08628 27 12 H 1S -0.03160 -0.00790 0.03351 0.00203 0.00864 28 13 H 1S -0.02823 -0.00425 0.02078 0.00161 0.00248 29 14 C 1S -0.03934 -0.00574 0.02949 -0.00181 -0.02101 30 1PX 0.21608 0.02290 -0.17246 0.00221 -0.00772 31 1PY -0.02959 -0.00577 0.02484 -0.00068 -0.02387 32 1PZ -0.08625 -0.01097 0.06738 0.00571 -0.00272 33 15 H 1S 0.00865 0.00211 -0.00719 0.00802 -0.03161 34 16 H 1S 0.00247 -0.00099 -0.00104 0.00072 -0.02824 11 12 13 14 15 11 1PY 0.99316 12 1PZ -0.02304 1.05072 13 4 C 1S 0.23833 0.25172 1.12397 14 1PX -0.30697 -0.62782 0.03123 0.98515 15 1PY -0.06562 -0.12687 0.03044 -0.00279 1.08814 16 1PZ -0.18005 0.07686 0.03544 0.02433 -0.04796 17 5 H 1S 0.01994 -0.01000 0.03982 -0.05915 -0.02660 18 6 H 1S 0.38065 -0.56411 -0.01270 0.01420 0.00700 19 7 H 1S -0.00249 -0.00265 0.55286 0.07384 0.80665 20 8 H 1S -0.00603 0.00069 0.55216 0.24632 -0.30685 21 9 H 1S 0.01703 -0.03440 0.00452 0.00083 -0.01640 22 10 H 1S -0.06705 0.00972 0.01342 0.01320 -0.00997 23 11 C 1S 0.00584 0.02948 -0.00427 0.00869 0.00407 24 1PX -0.02352 -0.17265 0.03245 0.00861 -0.00736 25 1PY -0.00579 -0.02441 0.00088 -0.02249 0.01022 26 1PZ 0.01121 0.06742 -0.01398 -0.00303 0.00281 27 12 H 1S -0.00213 -0.00719 0.00897 0.03436 -0.01422 28 13 H 1S 0.00098 -0.00104 0.00882 0.03338 -0.01345 29 14 C 1S 0.00432 0.02367 0.01376 0.10900 -0.04842 30 1PX -0.00046 0.01325 -0.13455 -0.39950 0.14957 31 1PY 0.00602 0.02094 0.01961 0.08629 -0.01763 32 1PZ 0.00785 0.00325 0.04807 0.17374 -0.05820 33 15 H 1S 0.00800 0.03354 -0.00044 0.02490 -0.00043 34 16 H 1S 0.00433 0.02080 0.00666 0.01388 -0.00273 16 17 18 19 20 16 1PZ 1.07114 17 5 H 1S -0.02001 0.86250 18 6 H 1S 0.02011 -0.01510 0.86249 19 7 H 1S -0.10558 -0.01274 -0.01991 0.86534 20 8 H 1S 0.70774 0.00759 0.07758 -0.00635 0.85080 21 9 H 1S 0.00242 0.07759 0.00759 0.00060 0.04883 22 10 H 1S -0.00218 -0.01991 -0.01274 0.00219 0.00059 23 11 C 1S -0.01254 0.00421 0.00346 0.00903 -0.00851 24 1PX 0.01820 -0.02531 -0.00330 0.00547 0.05386 25 1PY 0.01453 -0.00139 -0.00006 0.01367 0.00727 26 1PZ -0.00979 0.00860 0.00160 -0.00215 -0.01925 27 12 H 1S -0.02079 0.00014 0.00247 -0.00197 0.00585 28 13 H 1S -0.01841 0.00669 0.00308 -0.00233 0.00253 29 14 C 1S -0.06673 0.00346 0.00421 -0.00498 0.00531 30 1PX 0.22192 -0.00329 -0.02530 0.00256 -0.02223 31 1PY -0.05020 0.00007 0.00146 0.00106 -0.00133 32 1PZ -0.09425 0.00160 0.00861 -0.00025 0.01235 33 15 H 1S -0.01253 0.00247 0.00015 0.00681 0.00608 34 16 H 1S -0.01079 0.00308 0.00670 0.00618 0.00106 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11901 24 1PX -0.02225 0.00257 0.01105 1.02283 25 1PY 0.00137 -0.00106 -0.05839 -0.00964 1.02278 26 1PZ 0.01237 -0.00025 -0.00607 0.03902 0.00810 27 12 H 1S 0.00610 0.00681 0.55474 0.38328 -0.39908 28 13 H 1S 0.00104 0.00619 0.55445 -0.14484 -0.39635 29 14 C 1S -0.00851 0.00903 0.30558 -0.07342 0.49440 30 1PX 0.05381 0.00540 -0.07454 0.66169 0.05019 31 1PY -0.00741 -0.01366 -0.49424 -0.05338 -0.64641 32 1PZ -0.01924 -0.00214 0.03025 -0.22473 -0.01983 33 15 H 1S 0.00585 -0.00197 -0.00971 0.01902 -0.01502 34 16 H 1S 0.00253 -0.00233 -0.00745 0.01684 -0.01204 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59521 0.86255 28 13 H 1S -0.69511 -0.01059 0.85614 29 14 C 1S 0.03030 -0.00971 -0.00745 1.11900 30 1PX -0.22467 0.01902 0.01685 0.01118 1.02286 31 1PY 0.02036 0.01499 0.01201 0.05836 0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 0.03901 33 15 H 1S -0.01897 -0.02605 0.07692 0.55472 0.38438 34 16 H 1S 0.00264 0.07692 -0.02617 0.55444 -0.14378 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00820 1.11572 33 15 H 1S 0.39810 0.59517 0.86255 34 16 H 1S 0.39670 -0.69514 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.00962 7 1PY 0.00000 0.99300 8 1PZ 0.00000 0.00000 1.05068 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 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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 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.10056 6 1PX 1.00962 7 1PY 0.99300 8 1PZ 1.05068 9 3 C 1S 1.10057 10 1PX 1.00950 11 1PY 0.99316 12 1PZ 1.05072 13 4 C 1S 1.12397 14 1PX 0.98515 15 1PY 1.08814 16 1PZ 1.07114 17 5 H 1S 0.86250 18 6 H 1S 0.86249 19 7 H 1S 0.86534 20 8 H 1S 0.85080 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02286 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280346 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280310 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268491 2 C -0.153860 3 C -0.153944 4 C -0.268399 5 H 0.137500 6 H 0.137506 7 H 0.134656 8 H 0.149203 9 H 0.149212 10 H 0.134664 11 C -0.280346 12 H 0.137448 13 H 0.143858 14 C -0.280310 15 H 0.137450 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C -0.016360 3 C -0.016439 4 C 0.015459 11 C 0.000960 14 C 0.000995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440467456760D+02 E-N=-2.461434624141D+02 KE=-2.102706814157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952674 -0.971438 3 O -0.926218 -0.941262 4 O -0.805961 -0.818322 5 O -0.751846 -0.777570 6 O -0.656491 -0.680200 7 O -0.619262 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501747 -0.505153 12 O -0.462289 -0.453821 13 O -0.461049 -0.480588 14 O -0.440218 -0.447708 15 O -0.429248 -0.457707 16 O -0.327550 -0.360860 17 O -0.325331 -0.354731 18 V 0.017322 -0.260069 19 V 0.030664 -0.254565 20 V 0.098262 -0.218326 21 V 0.184946 -0.168041 22 V 0.193659 -0.188137 23 V 0.209699 -0.151706 24 V 0.210096 -0.237065 25 V 0.216294 -0.211592 26 V 0.218230 -0.178885 27 V 0.224917 -0.243708 28 V 0.229014 -0.244549 29 V 0.234956 -0.245855 30 V 0.238252 -0.189016 31 V 0.239729 -0.207081 32 V 0.244454 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102706814157D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C6H10|JJR115|19-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||reoprtimisation to TS ex 1||0,1|C,-0.350812 0348,0.2978681368,-0.0147349035|C,0.435664726,-0.5022660874,-0.8178038 802|C,0.279727342,-1.9047201591,-0.8114622297|C,-0.6625200112,-2.50534 47135,-0.002015021|H,1.0651049797,-0.0552522791,-1.5868105569|H,0.7948 046232,-2.485938548,-1.5758279548|H,-0.8951815165,-3.5569804324,-0.104 4908552|H,-0.9219606712,-2.0998337934,0.9709755849|H,-0.6922232946,-0. 0320234532,0.9614956593|H,-0.347066578,1.3739409565,-0.1269681391|C,-2 .2655467393,-0.2167581465,-0.7509431337|H,-2.7179275141,0.3964950902,0 .0182789596|H,-2.0543754076,0.3113078191,-1.672975619|C,-2.4180146463, -1.590054518,-0.7447252244|H,-2.9933553184,-2.0821555944,0.0294165024| H,-2.3288930588,-2.1597539176,-1.6618521886||Version=EM64W-G09RevD.01| State=1-A|HF=0.1128602|RMSD=9.118e-009|RMSF=3.890e-006|Dipole=-0.20712 48,0.0231564,0.0608676|PG=C01 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:18:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.chk" -------------------------- reoprtimisation to TS ex 1 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3508120348,0.2978681368,-0.0147349035 C,0,0.435664726,-0.5022660874,-0.8178038802 C,0,0.279727342,-1.9047201591,-0.8114622297 C,0,-0.6625200112,-2.5053447135,-0.002015021 H,0,1.0651049797,-0.0552522791,-1.5868105569 H,0,0.7948046232,-2.485938548,-1.5758279548 H,0,-0.8951815165,-3.5569804324,-0.1044908552 H,0,-0.9219606712,-2.0998337934,0.9709755849 H,0,-0.6922232946,-0.0320234532,0.9614956593 H,0,-0.347066578,1.3739409565,-0.1269681391 C,0,-2.2655467393,-0.2167581465,-0.7509431337 H,0,-2.7179275141,0.3964950902,0.0182789596 H,0,-2.0543754076,0.3113078191,-1.672975619 C,0,-2.4180146463,-1.590054518,-0.7447252244 H,0,-2.9933553184,-2.0821555944,0.0294165024 H,0,-2.3288930588,-2.1597539176,-1.6618521886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3327 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3328 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2753 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 121.7673 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.9595 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9238 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 113.3677 calculate D2E/DX2 analytically ! ! A5 A(10,1,11) 102.0659 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.714 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.141 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 118.3408 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.7129 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 120.141 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 120.9577 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 121.7633 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 99.9313 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 113.3651 calculate D2E/DX2 analytically ! ! A16 A(7,4,14) 102.0604 calculate D2E/DX2 analytically ! ! A17 A(1,9,12) 81.3712 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.6068 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0679 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8872 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0463 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.6167 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2051 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9041 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.651 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8882 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 89.6154 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 90.0817 calculate D2E/DX2 analytically ! ! A29 A(8,14,11) 98.6118 calculate D2E/DX2 analytically ! ! A30 A(8,14,15) 73.4782 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 117.0627 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8996 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6485 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2028 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.4706 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) -156.9685 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -170.2518 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -0.6909 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -59.6161 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 109.9448 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -122.725 calculate D2E/DX2 analytically ! ! D8 D(10,1,9,12) 79.3496 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 174.9995 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -70.7953 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 52.0633 calculate D2E/DX2 analytically ! ! D12 D(10,1,11,12) -60.1495 calculate D2E/DX2 analytically ! ! D13 D(10,1,11,13) 54.0557 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,14) 176.9143 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0009 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,6) 169.743 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,4) -169.7458 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,6) -0.002 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) 170.2656 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -33.4821 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 59.6322 calculate D2E/DX2 analytically ! ! D22 D(6,3,4,7) 0.7057 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,8) 156.958 calculate D2E/DX2 analytically ! ! D24 D(6,3,4,14) -109.9277 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -52.0753 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -175.0104 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 70.7868 calculate D2E/DX2 analytically ! ! D28 D(7,4,14,11) -176.925 calculate D2E/DX2 analytically ! ! D29 D(7,4,14,15) 60.1398 calculate D2E/DX2 analytically ! ! D30 D(7,4,14,16) -54.063 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,12) -123.3651 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) 0.0059 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,8) 26.1778 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.022 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -102.4754 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,4) -26.167 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,8) 0.0049 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 75.8491 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -128.6484 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) -102.001 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,8) -75.829 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 0.0151 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 155.5177 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) 102.4703 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,8) 128.6423 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -155.5136 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -0.011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350812 0.297868 -0.014735 2 6 0 0.435665 -0.502266 -0.817804 3 6 0 0.279727 -1.904720 -0.811462 4 6 0 -0.662520 -2.505345 -0.002015 5 1 0 1.065105 -0.055252 -1.586811 6 1 0 0.794805 -2.485939 -1.575828 7 1 0 -0.895182 -3.556980 -0.104491 8 1 0 -0.921961 -2.099834 0.970976 9 1 0 -0.692223 -0.032023 0.961496 10 1 0 -0.347067 1.373941 -0.126968 11 6 0 -2.265547 -0.216758 -0.750943 12 1 0 -2.717928 0.396495 0.018279 13 1 0 -2.054375 0.311308 -1.672976 14 6 0 -2.418015 -1.590055 -0.744725 15 1 0 -2.993355 -2.082156 0.029417 16 1 0 -2.328893 -2.159754 -1.661852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379739 0.000000 3 C 2.425644 1.411111 0.000000 4 C 2.820519 2.425664 1.379777 0.000000 5 H 2.144979 1.089673 2.153721 3.391050 0.000000 6 H 3.391022 2.153727 1.089667 2.145008 2.445694 7 H 3.894130 3.407528 2.147134 1.081929 4.278095 8 H 2.654583 2.755921 2.158520 1.085569 3.830276 9 H 1.085549 2.158510 2.755914 2.654534 3.095579 10 H 1.081916 2.147109 3.407495 3.894096 2.483538 11 C 2.114959 2.717081 3.054717 2.892787 3.437732 12 H 2.369399 3.384073 3.869108 3.556091 4.134214 13 H 2.377408 2.755634 3.331819 3.558497 3.142125 14 C 2.893175 3.054850 2.716851 2.114506 3.898313 15 H 3.556613 3.869368 3.384026 2.369150 4.815769 16 H 3.558891 3.332036 2.755559 2.377245 3.994218 6 7 8 9 10 6 H 0.000000 7 H 2.483549 0.000000 8 H 3.095572 1.811249 0.000000 9 H 3.830269 3.688203 2.080555 0.000000 10 H 4.278053 4.961343 3.688237 1.811249 0.000000 11 C 3.898123 3.667818 2.883782 2.332792 2.569092 12 H 4.815484 4.355163 3.219439 2.275250 2.568556 13 H 3.993977 4.332151 3.753191 2.985594 2.536579 14 C 3.437375 2.568602 2.332741 2.883922 3.668204 15 H 4.134006 2.568146 2.275417 3.219786 4.355675 16 H 3.141860 2.536365 2.985771 3.753382 4.332494 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381748 2.149070 2.146872 0.000000 15 H 2.149040 2.493931 3.083584 1.082809 0.000000 16 H 2.146858 3.083601 2.486288 1.083338 1.818769 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 -0.381564 -1.409878 0.509648 2 6 0 -1.261219 -0.703962 -0.285065 3 6 0 -1.259296 0.707148 -0.285046 4 6 0 -0.377699 1.410638 0.509731 5 1 0 -1.848150 -1.220437 -1.044113 6 1 0 -1.844783 1.225255 -1.044088 7 1 0 -0.262640 2.480918 0.400954 8 1 0 -0.062738 1.040215 1.480322 9 1 0 -0.065396 -1.040338 1.480161 10 1 0 -0.269254 -2.480420 0.400703 11 6 0 1.455661 -0.692618 -0.254024 12 1 0 1.982393 -1.249390 0.510821 13 1 0 1.291297 -1.244688 -1.171518 14 6 0 1.457318 0.689129 -0.253994 15 1 0 1.985621 1.244539 0.510787 16 1 0 1.294449 1.241599 -1.171530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992080 3.8661160 2.4556006 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.721051544135 -2.664282664080 0.963095634947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.383358861687 -1.330295109213 -0.538695708141 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.379725222363 1.336315649668 -0.538658662710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.713746786798 2.665720292364 0.963252731220 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 H5 Shell 5 S 6 bf 17 - 17 -3.492497705984 -2.306291506841 -1.973087688166 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 H6 Shell 6 S 6 bf 18 - 18 -3.486134622722 2.315395782901 -1.973040502695 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 H7 Shell 7 S 6 bf 19 - 19 -0.496316776529 4.688256412607 0.757693733246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.118558134693 1.965721256090 2.797402764219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.123580293729 -1.965954509241 2.797098537819 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 -0.508817020546 -4.687314114819 0.757218552337 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 2.750800047454 -1.308858426188 -0.480036237071 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 3.746180768075 -2.361004713021 0.965311770423 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 2.440197652080 -2.352119060303 -2.213847823834 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 2.753931108371 1.302265351888 -0.479978812371 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 3.752280289838 2.351838645061 0.965248449339 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 2.446153399159 2.346281240931 -2.213871467931 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 144.0467456760 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\reoprtimisation to TS ex 1.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) = 0.112860184057 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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=9.41D-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=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.12D-08 Max=4.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.84D-09 Max=1.31D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.25D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -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 0.03066 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 0.24445 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 -0.75185 1 1 C 1S 0.34934 -0.08959 -0.47054 0.36870 0.04128 2 1PX -0.04135 0.11779 0.05599 0.05836 -0.16474 3 1PY 0.09852 -0.03998 0.01105 -0.08503 0.02328 4 1PZ -0.05784 0.03551 0.05755 0.12101 -0.05073 5 2 C 1S 0.42077 -0.30418 -0.28770 -0.26959 0.18322 6 1PX 0.08927 0.01570 -0.08285 0.14963 -0.01622 7 1PY 0.06839 -0.06934 0.20481 -0.20418 -0.12111 8 1PZ 0.05899 -0.01165 -0.06469 0.17737 0.00866 9 3 C 1S 0.42077 -0.30387 0.28798 -0.26965 -0.18317 10 1PX 0.08910 0.01599 0.08338 0.15017 0.01583 11 1PY -0.06863 0.06952 0.20451 0.20372 -0.12117 12 1PZ 0.05899 -0.01158 0.06470 0.17738 -0.00875 13 4 C 1S 0.34939 -0.08905 0.47062 0.36866 -0.04138 14 1PX -0.04160 0.11788 -0.05608 0.05860 0.16483 15 1PY -0.09840 0.03966 0.01119 0.08487 0.02288 16 1PZ -0.05785 0.03543 -0.05757 0.12104 0.05064 17 5 H 1S 0.13872 -0.12370 -0.13513 -0.18304 0.11915 18 6 H 1S 0.13872 -0.12356 0.13525 -0.18307 -0.11907 19 7 H 1S 0.12146 -0.01616 0.22681 0.21651 0.00735 20 8 H 1S 0.16154 -0.00765 0.17524 0.23628 0.03391 21 9 H 1S 0.16152 -0.00784 -0.17524 0.23629 -0.03404 22 10 H 1S 0.12144 -0.01642 -0.22679 0.21652 -0.00737 23 11 C 1S 0.27702 0.50612 -0.11964 -0.12807 -0.40899 24 1PX -0.04584 0.04503 0.03288 -0.05748 -0.03658 25 1PY 0.06292 0.14401 0.08503 -0.08304 0.27849 26 1PZ 0.01256 -0.00510 -0.01091 0.06219 0.00318 27 12 H 1S 0.11320 0.21064 -0.07945 -0.01908 -0.28971 28 13 H 1S 0.11891 0.19659 -0.08219 -0.05945 -0.27195 29 14 C 1S 0.27706 0.50624 0.11905 -0.12794 0.40900 30 1PX -0.04601 0.04467 -0.03276 -0.05729 0.03732 31 1PY -0.06279 -0.14403 0.08530 0.08326 0.27838 32 1PZ 0.01256 -0.00510 0.01094 0.06221 -0.00320 33 15 H 1S 0.11321 0.21073 0.07920 -0.01900 0.28970 34 16 H 1S 0.11893 0.19668 0.08195 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23981 0.06008 -0.00920 -0.00422 0.02872 2 1PX 0.14977 -0.01596 0.08299 0.24087 0.00981 3 1PY -0.11941 -0.34618 -0.09886 -0.04845 -0.04958 4 1PZ 0.25298 -0.15541 0.15882 0.30681 0.14773 5 2 C 1S -0.28060 0.00139 0.02502 -0.01987 -0.01985 6 1PX 0.07070 -0.13065 -0.20758 -0.18609 -0.14050 7 1PY 0.16650 -0.29706 0.03831 0.28636 -0.05507 8 1PZ 0.11738 -0.23167 -0.13229 -0.16008 -0.07106 9 3 C 1S 0.28060 0.00135 0.02508 -0.01991 -0.01971 10 1PX -0.07023 -0.12983 -0.20772 -0.18687 -0.14007 11 1PY 0.16675 0.29740 -0.03770 -0.28587 0.05545 12 1PZ -0.11743 -0.23163 -0.13233 -0.16010 -0.07065 13 4 C 1S -0.23980 0.06012 -0.00925 -0.00422 0.02883 14 1PX -0.15004 -0.01503 0.08323 0.24097 0.00975 15 1PY -0.11894 0.34626 0.09861 0.04788 0.04851 16 1PZ -0.25306 -0.15533 0.15881 0.30679 0.14803 17 5 H 1S -0.25959 0.24394 0.13827 0.04723 0.10236 18 6 H 1S 0.25963 0.24390 0.13834 0.04719 0.10211 19 7 H 1S -0.18739 0.26315 0.05770 0.03530 0.03353 20 8 H 1S -0.24395 -0.14803 0.10461 0.23682 0.10552 21 9 H 1S 0.24391 -0.14808 0.10465 0.23687 0.10509 22 10 H 1S 0.18744 0.26311 0.05773 0.03523 0.03426 23 11 C 1S -0.14380 0.01040 -0.00306 -0.02075 0.02205 24 1PX -0.03172 0.00550 0.20013 -0.11009 -0.11505 25 1PY 0.09371 -0.09575 -0.04491 -0.19071 0.56151 26 1PZ 0.04965 -0.13629 0.42618 -0.22203 -0.02997 27 12 H 1S -0.07769 -0.02114 0.28215 -0.07455 -0.25526 28 13 H 1S -0.12470 0.11917 -0.24209 0.19876 -0.17002 29 14 C 1S 0.14380 0.01029 -0.00304 -0.02074 0.02209 30 1PX 0.03196 0.00571 0.20026 -0.10960 -0.11643 31 1PY 0.09362 0.09568 0.04442 0.19099 -0.56122 32 1PZ -0.04979 -0.13627 0.42618 -0.22199 -0.02985 33 15 H 1S 0.07763 -0.02121 0.28217 -0.07453 -0.25517 34 16 H 1S 0.12478 0.11910 -0.24208 0.19874 -0.17009 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 0.05076 0.00688 -0.05270 0.00574 -0.01050 2 1PX -0.08688 0.31306 0.11306 -0.07460 0.10606 3 1PY 0.48476 -0.04669 0.01139 -0.32977 0.05681 4 1PZ 0.11781 -0.22553 0.29529 -0.03731 0.23674 5 2 C 1S 0.06365 -0.02291 0.06563 0.04697 0.02028 6 1PX 0.14263 0.28426 -0.25196 -0.04185 -0.14716 7 1PY 0.00375 0.18437 -0.02558 0.38713 0.00551 8 1PZ 0.20130 -0.27667 -0.20600 0.19837 -0.13755 9 3 C 1S -0.06369 -0.02327 -0.06553 0.04695 -0.02028 10 1PX -0.14295 0.28501 0.25042 -0.04284 0.14717 11 1PY 0.00436 -0.18528 -0.02523 -0.38702 0.00526 12 1PZ -0.20137 -0.27571 0.20736 0.19849 0.13754 13 4 C 1S -0.05071 0.00716 0.05267 0.00574 0.01051 14 1PX 0.08810 0.31274 -0.11459 -0.07388 -0.10591 15 1PY 0.48461 0.04599 0.01141 0.33005 0.05700 16 1PZ -0.11745 -0.22708 -0.29414 -0.03739 -0.23675 17 5 H 1S -0.12684 -0.05380 0.27280 -0.22242 0.16193 18 6 H 1S 0.12706 -0.05514 -0.27245 -0.22254 -0.16186 19 7 H 1S 0.34737 0.08510 0.05356 0.26973 0.06253 20 8 H 1S -0.18658 -0.09182 -0.20022 -0.15854 -0.18450 21 9 H 1S 0.18678 -0.09072 0.20072 -0.15844 0.18451 22 10 H 1S -0.34733 0.08479 -0.05405 0.26966 -0.06261 23 11 C 1S 0.02238 -0.01004 -0.00107 0.00359 -0.00034 24 1PX 0.00017 -0.30285 0.11986 0.16853 -0.15853 25 1PY -0.00293 0.03452 0.00161 0.10844 0.00116 26 1PZ 0.04544 0.19018 0.26937 -0.04927 -0.37577 27 12 H 1S 0.03471 -0.02445 0.20549 -0.00886 -0.28240 28 13 H 1S -0.02466 -0.09215 -0.19956 -0.03131 0.27942 29 14 C 1S -0.02233 -0.01003 0.00112 0.00355 0.00034 30 1PX -0.00038 -0.30362 -0.11843 0.16831 0.15854 31 1PY -0.00413 -0.03379 0.00207 -0.10886 0.00077 32 1PZ -0.04550 0.18890 -0.27026 -0.04927 0.37580 33 15 H 1S -0.03523 -0.02553 -0.20537 -0.00882 0.28241 34 16 H 1S 0.02429 -0.09123 0.19999 -0.03132 -0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05807 0.04371 0.08130 -0.01807 -0.04921 2 1PX 0.46867 0.02931 0.47998 0.03111 -0.34798 3 1PY 0.15997 0.03618 0.14411 -0.00620 -0.09774 4 1PZ -0.26390 0.04591 -0.28367 -0.02206 0.17988 5 2 C 1S 0.00040 -0.00638 0.00423 0.01678 -0.05367 6 1PX 0.21103 0.33908 -0.22841 -0.34401 0.30367 7 1PY 0.03525 0.02092 -0.04702 -0.00891 0.00247 8 1PZ -0.25797 -0.29336 0.20859 0.29289 -0.29853 9 3 C 1S -0.00057 -0.00637 0.00427 -0.01677 0.05369 10 1PX -0.20209 0.34440 -0.22938 0.34321 -0.30369 11 1PY 0.03529 -0.02275 0.04768 -0.00967 0.00330 12 1PZ 0.25027 -0.29989 0.20950 -0.29215 0.29857 13 4 C 1S -0.05698 0.04522 0.08128 0.01835 0.04930 14 1PX -0.46723 0.04116 0.47961 -0.02937 0.34794 15 1PY 0.16015 -0.04034 -0.14529 -0.00664 -0.09870 16 1PZ 0.26489 0.03912 -0.28364 0.02101 -0.17997 17 5 H 1S 0.05383 0.00598 0.03357 -0.01091 0.00101 18 6 H 1S -0.05364 0.00733 0.03354 0.01105 -0.00100 19 7 H 1S 0.04120 -0.00923 -0.00710 0.00187 0.02129 20 8 H 1S -0.00536 0.09714 -0.01216 0.07275 -0.01733 21 9 H 1S 0.00788 0.09696 -0.01189 -0.07277 0.01733 22 10 H 1S -0.04144 -0.00822 -0.00707 -0.00184 -0.02129 23 11 C 1S -0.02652 -0.07476 -0.04548 0.07000 0.05844 24 1PX -0.21183 0.48024 0.21511 -0.48690 -0.34847 25 1PY 0.02426 0.09912 0.04201 -0.06960 -0.05587 26 1PZ 0.10658 -0.18716 -0.09122 0.19684 0.14642 27 12 H 1S -0.05229 -0.00942 -0.04845 -0.04312 0.00078 28 13 H 1S -0.07596 -0.02254 -0.04268 -0.03135 -0.00196 29 14 C 1S 0.02459 -0.07547 -0.04524 -0.07023 -0.05852 30 1PX 0.22404 0.47431 0.21310 0.48743 0.34848 31 1PY 0.02113 -0.10088 -0.04229 -0.07098 -0.05676 32 1PZ -0.11129 -0.18438 -0.09046 -0.19716 -0.14650 33 15 H 1S 0.05207 -0.01076 -0.04864 0.04299 -0.00080 34 16 H 1S 0.07537 -0.02445 -0.04281 0.03122 0.00194 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 0.03951 -0.14397 -0.02917 -0.01872 0.14525 2 1PX -0.12968 0.22009 0.00106 0.00914 -0.10875 3 1PY 0.22602 -0.08960 0.00195 -0.03995 0.40408 4 1PZ -0.02692 0.31182 -0.00550 -0.01830 0.08000 5 2 C 1S 0.14346 0.07203 -0.00626 0.02406 -0.24179 6 1PX -0.05629 0.29658 -0.00666 0.00114 -0.07200 7 1PY 0.56929 -0.06277 -0.03699 -0.01730 0.15088 8 1PZ -0.04729 0.29516 0.00634 0.00459 -0.06963 9 3 C 1S -0.14339 0.07222 0.00623 0.02409 -0.24220 10 1PX 0.05798 0.29681 0.00659 0.00120 -0.07262 11 1PY 0.56918 0.06174 -0.03704 0.01714 -0.15052 12 1PZ 0.04743 0.29519 -0.00633 0.00457 -0.06979 13 4 C 1S -0.03958 -0.14403 0.02923 -0.01859 0.14546 14 1PX 0.13038 0.22034 -0.00106 0.00924 -0.11001 15 1PY 0.22578 0.08891 0.00193 0.03995 -0.40393 16 1PZ 0.02707 0.31197 0.00557 -0.01829 0.07979 17 5 H 1S 0.11081 0.31076 -0.01448 -0.02078 0.16606 18 6 H 1S -0.11071 0.31076 0.01454 -0.02073 0.16611 19 7 H 1S -0.24694 0.04565 -0.02659 -0.02829 0.29822 20 8 H 1S 0.07517 -0.20595 -0.01961 0.03858 -0.28603 21 9 H 1S -0.07522 -0.20584 0.01951 0.03863 -0.28604 22 10 H 1S 0.24690 0.04549 0.02657 -0.02815 0.29829 23 11 C 1S 0.01088 0.00309 0.20524 -0.02449 0.01624 24 1PX -0.00021 -0.01141 -0.06703 -0.17223 -0.00052 25 1PY 0.02358 -0.00186 0.62750 0.02284 -0.01610 26 1PZ 0.00050 -0.00453 0.02687 -0.39919 -0.04765 27 12 H 1S 0.00906 0.00536 0.16458 0.41270 0.02796 28 13 H 1S 0.00329 -0.00748 0.16741 -0.36533 -0.06328 29 14 C 1S -0.01087 0.00310 -0.20505 -0.02537 0.01617 30 1PX 0.00027 -0.01143 0.06931 -0.17210 -0.00044 31 1PY 0.02359 0.00186 0.62748 -0.01977 0.01630 32 1PZ -0.00048 -0.00453 -0.02518 -0.39944 -0.04769 33 15 H 1S -0.00909 0.00537 -0.16640 0.41214 0.02793 34 16 H 1S -0.00329 -0.00746 -0.16595 -0.36613 -0.06334 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 -0.21337 0.16673 0.39965 -0.00842 0.18665 2 1PX 0.23203 0.01944 0.04568 0.01073 0.05054 3 1PY -0.03927 0.11591 -0.14253 0.01539 -0.36979 4 1PZ 0.34142 0.15104 0.14480 -0.01123 -0.00757 5 2 C 1S 0.35227 -0.34039 -0.00654 -0.07378 0.15170 6 1PX 0.24871 0.13155 -0.05824 0.04257 0.07894 7 1PY -0.03158 -0.05544 0.03314 0.00468 0.28412 8 1PZ 0.17402 0.15567 -0.08045 0.07039 0.10150 9 3 C 1S -0.35214 0.34022 -0.00601 0.07376 -0.15108 10 1PX -0.24862 -0.13165 -0.05840 -0.04251 -0.07833 11 1PY -0.03084 -0.05517 -0.03322 0.00479 0.28481 12 1PZ -0.17383 -0.15558 -0.08062 -0.07035 -0.10177 13 4 C 1S 0.21329 -0.16701 0.39969 0.00822 -0.18658 14 1PX -0.23199 -0.01921 0.04605 -0.01077 -0.05120 15 1PY -0.03820 0.11577 0.14275 0.01537 -0.36972 16 1PZ -0.34142 -0.15126 0.14483 0.01115 0.00802 17 5 H 1S -0.04814 0.39990 -0.05158 0.11426 0.10987 18 6 H 1S 0.04825 -0.39968 -0.05199 -0.11419 -0.11070 19 7 H 1S -0.14867 -0.00123 -0.38455 -0.00006 0.43426 20 8 H 1S 0.20155 0.31426 -0.32117 0.00314 0.02445 21 9 H 1S -0.20141 -0.31398 -0.32128 -0.00295 -0.02492 22 10 H 1S 0.14834 0.00159 -0.38425 0.00024 -0.43424 23 11 C 1S -0.00711 0.08894 0.09917 -0.47069 0.02686 24 1PX -0.01919 0.03852 0.02239 -0.13199 -0.00492 25 1PY -0.00761 0.02376 -0.06801 -0.03102 0.04021 26 1PZ 0.00279 0.01454 -0.01956 -0.06240 -0.02916 27 12 H 1S 0.00308 -0.07163 -0.07822 0.40765 0.02319 28 13 H 1S 0.00442 -0.03591 -0.10353 0.25286 -0.01894 29 14 C 1S 0.00712 -0.08900 0.09926 0.47090 -0.02671 30 1PX 0.01919 -0.03848 0.02262 0.13200 0.00503 31 1PY -0.00766 0.02382 0.06784 -0.03120 0.04032 32 1PZ -0.00274 -0.01450 -0.01959 0.06229 0.02913 33 15 H 1S -0.00313 0.07167 -0.07824 -0.40781 -0.02332 34 16 H 1S -0.00439 0.03599 -0.10354 -0.25313 0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09261 0.00146 0.10157 -0.31180 2 1PX -0.12683 -0.00448 0.04624 -0.02364 3 1PY -0.14340 0.02443 0.01111 -0.08961 4 1PZ -0.22880 0.01058 0.05684 -0.17365 5 2 C 1S -0.29805 -0.01260 0.01757 -0.06274 6 1PX 0.06842 -0.01045 -0.03840 0.19810 7 1PY 0.24364 -0.02373 -0.01483 0.05178 8 1PZ 0.12824 -0.01408 -0.02846 0.26131 9 3 C 1S -0.29835 0.01268 0.01761 0.06276 10 1PX 0.06772 0.01017 -0.03866 -0.19789 11 1PY -0.24327 -0.02369 0.01513 0.05234 12 1PZ 0.12816 0.01391 -0.02886 -0.26125 13 4 C 1S 0.09224 -0.00088 0.10188 0.31155 14 1PX -0.12645 0.00480 0.04619 0.02330 15 1PY 0.14304 0.02434 -0.01144 -0.08964 16 1PZ -0.22864 -0.01027 0.05704 0.17354 17 5 H 1S 0.39641 -0.01108 -0.05113 0.28377 18 6 H 1S 0.39635 0.01080 -0.05157 -0.28373 19 7 H 1S -0.19876 -0.02455 -0.06164 -0.10413 20 8 H 1S 0.17194 0.01560 -0.12859 -0.38423 21 9 H 1S 0.17205 -0.01633 -0.12818 0.38451 22 10 H 1S -0.19962 0.02421 -0.06167 0.10425 23 11 C 1S -0.04508 0.10659 -0.35962 0.06492 24 1PX -0.00373 -0.16416 -0.05149 -0.01037 25 1PY 0.03326 0.00626 0.27304 -0.01629 26 1PZ 0.00744 -0.45110 0.04875 0.00110 27 12 H 1S 0.04087 0.27206 0.33077 -0.05608 28 13 H 1S 0.04564 -0.42533 0.37552 -0.05685 29 14 C 1S -0.04510 -0.10863 -0.35878 -0.06463 30 1PX -0.00382 0.16381 -0.05305 0.01037 31 1PY -0.03319 0.00429 -0.27283 -0.01609 32 1PZ 0.00749 0.45124 0.04625 -0.00114 33 15 H 1S 0.04082 -0.27004 0.33203 0.05580 34 16 H 1S 0.04565 0.42733 0.37295 0.05654 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03115 0.98523 3 1PY -0.03053 0.00307 1.08812 4 1PZ 0.03544 0.02443 0.04789 1.07117 5 2 C 1S 0.29855 -0.33368 0.25658 -0.27034 1.10056 6 1PX 0.36377 0.19727 0.34382 -0.51637 -0.05282 7 1PY -0.23935 0.30628 -0.06740 0.18144 -0.02891 8 1PZ 0.25176 -0.62749 0.12853 0.07696 -0.03461 9 3 C 1S -0.00276 0.00240 -0.01312 -0.00891 0.28490 10 1PX 0.00710 0.00220 0.01878 0.01477 -0.01724 11 1PY 0.00747 -0.02564 0.01553 -0.00071 -0.48754 12 1PZ -0.01580 0.02080 -0.00117 -0.01489 0.03088 13 4 C 1S -0.03375 -0.04144 -0.02941 0.01852 -0.00276 14 1PX -0.04133 -0.22929 -0.07191 0.12790 0.00243 15 1PY 0.02951 0.07258 0.02696 -0.04475 0.01311 16 1PZ 0.01849 0.12800 0.04442 -0.11508 -0.00890 17 5 H 1S -0.01270 0.01418 -0.00704 0.02011 0.56720 18 6 H 1S 0.03982 -0.05908 0.02676 -0.02000 -0.01954 19 7 H 1S 0.01343 0.01324 0.00994 -0.00218 0.04892 20 8 H 1S 0.00452 0.00089 0.01641 0.00242 -0.01653 21 9 H 1S 0.55217 0.24728 0.30615 0.70769 0.00167 22 10 H 1S 0.55287 0.07175 -0.80681 -0.10569 -0.01343 23 11 C 1S 0.01370 0.10900 0.04810 -0.06667 -0.00181 24 1PX -0.13449 -0.40005 -0.14858 0.22204 0.00221 25 1PY -0.01925 -0.08530 -0.01704 0.04963 0.00068 26 1PZ 0.04801 0.17383 0.05773 -0.09426 0.00571 27 12 H 1S -0.00044 0.02489 0.00036 -0.01253 0.00801 28 13 H 1S 0.00667 0.01390 0.00270 -0.01080 0.00072 29 14 C 1S -0.00427 0.00868 -0.00409 -0.01255 -0.00625 30 1PX 0.03244 0.00872 0.00739 0.01815 0.01330 31 1PY -0.00096 0.02250 0.01013 -0.01458 -0.00014 32 1PZ -0.01398 -0.00304 -0.00282 -0.00979 -0.00548 33 15 H 1S 0.00897 0.03442 0.01414 -0.02080 0.00203 34 16 H 1S 0.00882 0.03343 0.01337 -0.01842 0.00161 6 7 8 9 10 6 1PX 1.00962 7 1PY 0.02690 0.99300 8 1PZ 0.00528 0.02303 1.05068 9 3 C 1S -0.01592 0.48759 0.03090 1.10057 10 1PX 0.36976 -0.01497 -0.24246 -0.05275 1.00950 11 1PY 0.01221 -0.64804 -0.01621 0.02906 -0.02695 12 1PZ -0.24241 0.01684 0.31149 -0.03460 0.00519 13 4 C 1S 0.00708 -0.00749 -0.01580 0.29853 0.36445 14 1PX 0.00222 0.02567 0.02079 -0.33437 0.19547 15 1PY -0.01874 0.01551 0.00111 -0.25565 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12 13 14 15 11 1PY 0.99316 12 1PZ -0.02304 1.05072 13 4 C 1S 0.23833 0.25172 1.12397 14 1PX -0.30697 -0.62782 0.03123 0.98515 15 1PY -0.06562 -0.12687 0.03044 -0.00279 1.08814 16 1PZ -0.18005 0.07686 0.03544 0.02433 -0.04796 17 5 H 1S 0.01994 -0.01000 0.03982 -0.05915 -0.02660 18 6 H 1S 0.38065 -0.56411 -0.01270 0.01420 0.00700 19 7 H 1S -0.00249 -0.00265 0.55286 0.07384 0.80665 20 8 H 1S -0.00603 0.00069 0.55216 0.24632 -0.30685 21 9 H 1S 0.01703 -0.03440 0.00452 0.00083 -0.01640 22 10 H 1S -0.06705 0.00972 0.01342 0.01320 -0.00997 23 11 C 1S 0.00584 0.02948 -0.00427 0.00869 0.00407 24 1PX -0.02352 -0.17265 0.03245 0.00861 -0.00736 25 1PY -0.00579 -0.02441 0.00088 -0.02249 0.01022 26 1PZ 0.01121 0.06742 -0.01398 -0.00303 0.00281 27 12 H 1S -0.00213 -0.00719 0.00897 0.03436 -0.01422 28 13 H 1S 0.00098 -0.00104 0.00882 0.03338 -0.01345 29 14 C 1S 0.00432 0.02367 0.01376 0.10900 -0.04842 30 1PX -0.00046 0.01325 -0.13455 -0.39950 0.14957 31 1PY 0.00602 0.02094 0.01961 0.08629 -0.01763 32 1PZ 0.00785 0.00325 0.04807 0.17374 -0.05820 33 15 H 1S 0.00800 0.03354 -0.00044 0.02490 -0.00043 34 16 H 1S 0.00433 0.02080 0.00666 0.01388 -0.00273 16 17 18 19 20 16 1PZ 1.07114 17 5 H 1S -0.02001 0.86250 18 6 H 1S 0.02011 -0.01510 0.86249 19 7 H 1S -0.10558 -0.01274 -0.01991 0.86534 20 8 H 1S 0.70774 0.00759 0.07758 -0.00635 0.85080 21 9 H 1S 0.00242 0.07759 0.00759 0.00060 0.04883 22 10 H 1S -0.00218 -0.01991 -0.01274 0.00219 0.00059 23 11 C 1S -0.01254 0.00421 0.00346 0.00903 -0.00851 24 1PX 0.01820 -0.02531 -0.00330 0.00547 0.05386 25 1PY 0.01453 -0.00139 -0.00006 0.01367 0.00727 26 1PZ -0.00979 0.00860 0.00160 -0.00215 -0.01925 27 12 H 1S -0.02079 0.00014 0.00247 -0.00197 0.00585 28 13 H 1S -0.01841 0.00669 0.00308 -0.00233 0.00253 29 14 C 1S -0.06673 0.00346 0.00421 -0.00498 0.00531 30 1PX 0.22192 -0.00329 -0.02530 0.00256 -0.02223 31 1PY -0.05020 0.00007 0.00146 0.00106 -0.00133 32 1PZ -0.09425 0.00160 0.00861 -0.00025 0.01235 33 15 H 1S -0.01253 0.00247 0.00015 0.00681 0.00608 34 16 H 1S -0.01079 0.00308 0.00670 0.00618 0.00106 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11901 24 1PX -0.02225 0.00257 0.01105 1.02283 25 1PY 0.00137 -0.00106 -0.05839 -0.00964 1.02278 26 1PZ 0.01237 -0.00025 -0.00607 0.03902 0.00810 27 12 H 1S 0.00610 0.00681 0.55474 0.38328 -0.39908 28 13 H 1S 0.00104 0.00619 0.55445 -0.14484 -0.39635 29 14 C 1S -0.00851 0.00903 0.30558 -0.07342 0.49440 30 1PX 0.05381 0.00540 -0.07454 0.66169 0.05019 31 1PY -0.00741 -0.01366 -0.49424 -0.05338 -0.64641 32 1PZ -0.01924 -0.00214 0.03025 -0.22473 -0.01983 33 15 H 1S 0.00585 -0.00197 -0.00971 0.01902 -0.01502 34 16 H 1S 0.00253 -0.00233 -0.00745 0.01684 -0.01204 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59521 0.86255 28 13 H 1S -0.69511 -0.01059 0.85614 29 14 C 1S 0.03030 -0.00971 -0.00745 1.11900 30 1PX -0.22467 0.01902 0.01685 0.01118 1.02286 31 1PY 0.02036 0.01499 0.01201 0.05836 0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 0.03901 33 15 H 1S -0.01897 -0.02605 0.07692 0.55472 0.38438 34 16 H 1S 0.00264 0.07692 -0.02617 0.55444 -0.14378 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00820 1.11572 33 15 H 1S 0.39810 0.59517 0.86255 34 16 H 1S 0.39670 -0.69514 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.00962 7 1PY 0.00000 0.99300 8 1PZ 0.00000 0.00000 1.05068 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PY 0.99316 12 1PZ 0.00000 1.05072 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98515 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PZ 1.07114 17 5 H 1S 0.00000 0.86250 18 6 H 1S 0.00000 0.00000 0.86249 19 7 H 1S 0.00000 0.00000 0.00000 0.86534 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 0.85079 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 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 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 1.11573 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 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.10056 6 1PX 1.00962 7 1PY 0.99300 8 1PZ 1.05068 9 3 C 1S 1.10057 10 1PX 1.00950 11 1PY 0.99316 12 1PZ 1.05072 13 4 C 1S 1.12397 14 1PX 0.98515 15 1PY 1.08814 16 1PZ 1.07114 17 5 H 1S 0.86250 18 6 H 1S 0.86249 19 7 H 1S 0.86534 20 8 H 1S 0.85080 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02286 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280346 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280310 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268491 2 C -0.153860 3 C -0.153944 4 C -0.268399 5 H 0.137500 6 H 0.137506 7 H 0.134656 8 H 0.149203 9 H 0.149212 10 H 0.134664 11 C -0.280346 12 H 0.137448 13 H 0.143858 14 C -0.280310 15 H 0.137450 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C -0.016360 3 C -0.016439 4 C 0.015459 11 C 0.000960 14 C 0.000995 APT charges: 1 1 C -0.219857 2 C -0.194223 3 C -0.194503 4 C -0.219653 5 H 0.154260 6 H 0.154290 7 H 0.154931 8 H 0.122221 9 H 0.122241 10 H 0.154924 11 C -0.303759 12 H 0.150691 13 H 0.135705 14 C -0.303747 15 H 0.150700 16 H 0.135705 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057307 2 C -0.039963 3 C -0.040213 4 C 0.057498 11 C -0.017363 14 C -0.017342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440467456760D+02 E-N=-2.461434624120D+02 KE=-2.102706814225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952674 -0.971438 3 O -0.926218 -0.941262 4 O -0.805961 -0.818322 5 O -0.751846 -0.777570 6 O -0.656491 -0.680200 7 O -0.619262 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501747 -0.505153 12 O -0.462289 -0.453821 13 O -0.461049 -0.480588 14 O -0.440218 -0.447708 15 O -0.429248 -0.457707 16 O -0.327550 -0.360860 17 O -0.325331 -0.354731 18 V 0.017322 -0.260069 19 V 0.030664 -0.254565 20 V 0.098262 -0.218326 21 V 0.184946 -0.168041 22 V 0.193659 -0.188137 23 V 0.209699 -0.151706 24 V 0.210096 -0.237065 25 V 0.216294 -0.211592 26 V 0.218230 -0.178885 27 V 0.224917 -0.243708 28 V 0.229014 -0.244549 29 V 0.234956 -0.245855 30 V 0.238252 -0.189016 31 V 0.239729 -0.207081 32 V 0.244454 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102706814225D+01 Exact polarizability: 62.762 0.006 67.155 6.715 -0.010 33.558 Approx polarizability: 52.479 0.008 60.149 7.643 -0.011 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.6799 -2.6598 -1.1673 -0.1809 -0.0063 2.4780 Low frequencies --- 3.7056 145.0424 200.5341 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132851 4.9020947 3.6314830 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 -- -948.6799 145.0424 200.5340 Red. masses -- 6.8313 2.0454 4.7268 Frc consts -- 3.6224 0.0254 0.1120 IR Inten -- 15.7276 0.5776 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 3 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 4 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 7 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 8 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 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 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 16 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.2979 355.0589 406.8590 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4118 0.6350 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 7 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 8 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 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 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4347 592.4157 661.9951 Red. masses -- 3.6314 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5578 3.2326 5.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 5 1 -0.25 -0.07 0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 7 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 8 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 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 -0.08 -0.08 14 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 16 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9461 796.7900 863.1638 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7763 0.0023 9.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 3 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 4 6 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 1 0.28 -0.03 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 7 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 8 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 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 -0.05 -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 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 16 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9703 924.2151 927.0310 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9028 26.7718 0.8789 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 4 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 6 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 7 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 8 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 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 -0.09 -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 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.7001 973.5366 1035.6173 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4566 2.0765 0.7641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 2 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 3 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 5 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 6 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 7 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 8 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 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 0.21 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 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 16 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8458 1092.2838 1092.6854 Red. masses -- 1.4826 1.2160 1.3283 Frc consts -- 0.9591 0.8548 0.9344 IR Inten -- 10.1485 108.7533 4.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.03 2 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 3 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 4 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 5 1 -0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 6 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 7 1 0.39 0.05 0.28 0.20 -0.03 -0.13 0.36 -0.04 -0.12 8 1 -0.15 -0.31 -0.10 0.28 -0.03 -0.09 0.37 -0.14 -0.17 9 1 0.15 -0.31 0.10 0.38 0.07 -0.13 -0.27 -0.13 0.13 10 1 -0.39 0.05 -0.28 0.30 0.04 -0.16 -0.27 -0.02 0.07 11 6 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.08 0.01 -0.02 12 1 0.13 0.02 -0.08 0.34 0.09 -0.18 -0.21 -0.08 0.10 13 1 0.20 0.04 -0.05 0.41 0.08 -0.12 -0.28 0.00 0.05 14 6 0.03 0.00 -0.01 -0.03 0.01 0.02 -0.09 0.01 0.02 15 1 -0.13 0.02 0.08 0.26 -0.06 -0.14 0.31 -0.10 -0.16 16 1 -0.20 0.04 0.05 0.31 -0.08 -0.10 0.40 -0.03 -0.09 22 23 24 A A A Frequencies -- 1132.4216 1176.4486 1247.8540 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 4 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 7 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 8 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 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 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 16 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0818 1306.1388 1324.1652 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1903 0.3234 23.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 1 -0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 7 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 8 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 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 -0.29 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 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2347 1388.7154 1444.0060 Red. masses -- 1.1035 2.1698 3.9010 Frc consts -- 1.1470 2.4655 4.7925 IR Inten -- 9.6751 15.5388 1.3757 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 6 0.02 -0.03 0.03 0.07 0.12 0.06 0.05 -0.21 0.04 3 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 0.05 0.21 0.04 4 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 7 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 8 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 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 -0.06 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 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9324 1609.7607 2704.6691 Red. masses -- 8.9512 7.0488 1.0872 Frc consts -- 13.6014 10.7619 4.6858 IR Inten -- 1.6006 0.1672 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 2 6 -0.14 0.35 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 3 6 -0.14 -0.35 -0.13 0.25 0.21 0.23 0.00 0.00 0.00 4 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 7 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 8 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 0.00 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 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 16 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7059 2711.7426 2735.7955 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4439 10.0140 86.9633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 6 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 7 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 8 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 9 1 0.18 0.16 0.52 -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 0.04 -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 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 16 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0768 2758.4338 2762.5897 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8838 90.7784 28.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 6 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.02 0.02 7 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 8 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 9 1 0.04 0.03 0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 10 1 -0.02 0.16 0.01 -0.03 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 0.01 0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 16 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7490 2771.6691 2774.1345 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0668 24.7739 140.8949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 2 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 6 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 7 1 0.01 0.09 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 8 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.18 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 0.17 -0.04 -0.11 -0.20 0.07 0.22 0.37 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 410.24230 466.80989 734.94901 X 0.99964 0.00054 0.02685 Y -0.00054 1.00000 -0.00004 Z -0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39921 3.86612 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.78 510.85 585.38 (Kelvin) 672.53 852.35 952.46 1025.77 1146.40 1241.90 1291.98 1329.74 1333.79 1373.60 1400.70 1490.02 1507.61 1571.55 1572.13 1629.30 1692.65 1795.38 1867.65 1879.24 1905.18 1911.03 1998.05 2077.60 2310.58 2316.08 3891.41 3897.22 3901.59 3936.19 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 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 83.344 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 1.582 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 0.129087D-45 -45.889117 -105.663598 Total V=0 0.357092D+14 13.552780 31.206430 Vib (Bot) 0.328867D-58 -58.482980 -134.662038 Vib (Bot) 1 0.139997D+01 0.146118 0.336449 Vib (Bot) 2 0.994118D+00 -0.002562 -0.005899 Vib (Bot) 3 0.708909D+00 -0.149410 -0.344028 Vib (Bot) 4 0.517917D+00 -0.285740 -0.657941 Vib (Bot) 5 0.435869D+00 -0.360644 -0.830415 Vib (Bot) 6 0.361630D+00 -0.441736 -1.017134 Vib (Bot) 7 0.254016D+00 -0.595138 -1.370356 Vib (V=0) 0.909741D+01 0.958918 2.207990 Vib (V=0) 1 0.198658D+01 0.298105 0.686413 Vib (V=0) 2 0.161278D+01 0.207574 0.477957 Vib (V=0) 3 0.136750D+01 0.135927 0.312982 Vib (V=0) 4 0.121989D+01 0.086320 0.198758 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 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 0.134297D+06 5.128065 11.807807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008833 0.000006104 0.000007506 2 6 0.000002202 -0.000008252 -0.000011692 3 6 -0.000002869 -0.000001300 0.000002027 4 6 0.000007301 -0.000003761 0.000004728 5 1 -0.000000099 -0.000000183 -0.000000350 6 1 0.000000485 -0.000000231 0.000000287 7 1 0.000000681 0.000001351 -0.000000803 8 1 -0.000000021 0.000000023 -0.000002467 9 1 0.000001388 0.000000323 0.000003757 10 1 -0.000000417 0.000000924 0.000001154 11 6 0.000003389 0.000007448 -0.000004057 12 1 -0.000000381 -0.000000250 0.000001135 13 1 0.000001840 0.000001004 -0.000000139 14 6 -0.000009836 -0.000003115 -0.000001599 15 1 0.000002695 0.000000149 -0.000000560 16 1 0.000002474 -0.000000233 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011692 RMS 0.000003890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012574 RMS 0.000001947 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 --- -0.09129 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05591 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26004 0.26487 0.26986 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39936 0.54365 Eigenvalues --- 0.55807 0.63933 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 -0.56919 -0.51733 -0.21227 -0.19267 0.17148 A17 R5 R17 D2 R7 1 -0.16755 -0.15591 0.15365 0.15360 0.13788 Angle between quadratic step and forces= 66.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60733 0.00001 0.00000 0.00005 0.00005 2.60738 R2 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R4 3.99669 -0.00001 0.00000 -0.00043 -0.00043 3.99626 R5 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99584 0.00000 0.00000 0.00042 0.00042 3.99626 R12 4.40824 0.00000 0.00000 0.00014 0.00014 4.40839 R13 4.40834 0.00000 0.00000 0.00005 0.00005 4.40839 R14 4.29960 0.00000 0.00000 0.00027 0.00027 4.29987 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61113 0.00001 0.00000 0.00002 0.00002 2.61114 R18 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R19 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A2 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A3 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A4 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A5 1.78139 0.00000 0.00000 -0.00004 -0.00004 1.78134 A6 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A15 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78129 0.00000 0.00000 0.00005 0.00005 1.78134 A17 1.42020 0.00000 0.00000 -0.00025 -0.00025 1.41994 A18 1.56393 0.00000 0.00000 0.00007 0.00007 1.56401 A19 1.57198 0.00000 0.00000 0.00010 0.00010 1.57209 A20 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A21 2.04284 0.00000 0.00000 0.00012 0.00012 2.04296 A22 1.72119 0.00000 0.00000 -0.00006 -0.00006 1.72113 A23 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A24 2.11017 0.00000 0.00000 -0.00005 -0.00005 2.11013 A25 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.56408 0.00000 0.00000 -0.00008 -0.00008 1.56401 A28 1.57222 0.00000 0.00000 -0.00014 -0.00014 1.57209 A29 1.72110 0.00000 0.00000 0.00003 0.00003 1.72113 A30 1.28244 0.00000 0.00000 -0.00008 -0.00008 1.28235 A31 2.04313 0.00000 0.00000 -0.00016 -0.00016 2.04296 A32 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A33 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A34 1.99321 0.00000 0.00000 0.00003 0.00003 1.99325 D1 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D2 -2.73962 0.00000 0.00000 0.00009 0.00009 -2.73953 D3 -2.97145 0.00000 0.00000 -0.00014 -0.00014 -2.97159 D4 -0.01206 0.00000 0.00000 -0.00013 -0.00013 -0.01219 D5 -1.04050 0.00000 0.00000 -0.00019 -0.00019 -1.04069 D6 1.91890 0.00000 0.00000 -0.00018 -0.00018 1.91871 D7 -2.14196 0.00000 0.00000 -0.00018 -0.00018 -2.14214 D8 1.38491 0.00000 0.00000 0.00002 0.00002 1.38493 D9 3.05432 0.00000 0.00000 0.00013 0.00013 3.05445 D10 -1.23561 0.00000 0.00000 0.00012 0.00012 -1.23549 D11 0.90868 0.00000 0.00000 0.00015 0.00015 0.90882 D12 -1.04981 0.00000 0.00000 0.00010 0.00010 -1.04971 D13 0.94345 0.00000 0.00000 0.00009 0.00009 0.94354 D14 3.08774 0.00000 0.00000 0.00012 0.00012 3.08785 D15 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D16 2.96257 0.00000 0.00000 0.00004 0.00004 2.96261 D17 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 2.97169 0.00000 0.00000 -0.00010 -0.00010 2.97159 D20 -0.58437 0.00000 0.00000 0.00012 0.00012 -0.58425 D21 1.04078 0.00000 0.00000 -0.00009 -0.00009 1.04069 D22 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D23 2.73943 0.00000 0.00000 0.00010 0.00010 2.73953 D24 -1.91860 0.00000 0.00000 -0.00012 -0.00012 -1.91871 D25 -0.90889 0.00000 0.00000 0.00006 0.00006 -0.90882 D26 -3.05451 0.00000 0.00000 0.00006 0.00006 -3.05445 D27 1.23546 0.00000 0.00000 0.00003 0.00003 1.23549 D28 -3.08792 0.00000 0.00000 0.00007 0.00007 -3.08785 D29 1.04964 0.00000 0.00000 0.00007 0.00007 1.04971 D30 -0.94358 0.00000 0.00000 0.00004 0.00004 -0.94354 D31 -2.15313 0.00000 0.00000 0.00009 0.00009 -2.15304 D32 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D33 0.45689 0.00000 0.00000 -0.00011 -0.00011 0.45678 D34 1.78062 0.00000 0.00000 -0.00019 -0.00019 1.78043 D35 -1.78853 0.00000 0.00000 0.00007 0.00007 -1.78847 D36 -0.45670 0.00000 0.00000 -0.00008 -0.00008 -0.45678 D37 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D38 1.32382 0.00000 0.00000 -0.00017 -0.00017 1.32365 D39 -2.24534 0.00000 0.00000 0.00009 0.00009 -2.24525 D40 -1.78025 0.00000 0.00000 -0.00017 -0.00017 -1.78043 D41 -1.32347 0.00000 0.00000 -0.00018 -0.00018 -1.32365 D42 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D43 2.71430 0.00000 0.00000 -0.00001 -0.00001 2.71429 D44 1.78844 0.00000 0.00000 0.00002 0.00002 1.78847 D45 2.24523 0.00000 0.00000 0.00002 0.00002 2.24525 D46 -2.71422 0.00000 0.00000 -0.00007 -0.00007 -2.71429 D47 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-4.374897D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3327 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2753 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.7673 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.9595 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9238 -DE/DX = 0.0 ! ! A4 A(9,1,10) 113.3677 -DE/DX = 0.0 ! ! A5 A(10,1,11) 102.0659 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.714 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.141 -DE/DX = 0.0 ! ! A8 A(3,2,5) 118.3408 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7129 -DE/DX = 0.0 ! ! A10 A(2,3,6) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,3,6) 120.141 -DE/DX = 0.0 ! ! A12 A(3,4,7) 120.9577 -DE/DX = 0.0 ! ! A13 A(3,4,8) 121.7633 -DE/DX = 0.0 ! ! A14 A(3,4,14) 99.9313 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.3651 -DE/DX = 0.0 ! ! A16 A(7,4,14) 102.0604 -DE/DX = 0.0 ! ! A17 A(1,9,12) 81.3712 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6068 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0679 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8872 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0463 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6167 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2051 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9041 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.651 -DE/DX = 0.0 ! ! A26 A(4,14,11) 109.8882 -DE/DX = 0.0 ! ! A27 A(4,14,15) 89.6154 -DE/DX = 0.0 ! ! A28 A(4,14,16) 90.0817 -DE/DX = 0.0 ! ! A29 A(8,14,11) 98.6118 -DE/DX = 0.0 ! ! A30 A(8,14,15) 73.4782 -DE/DX = 0.0 ! ! A31 A(8,14,16) 117.0627 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8996 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6485 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2028 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.4706 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) -156.9685 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -170.2518 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -0.6909 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -59.6161 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 109.9448 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -122.725 -DE/DX = 0.0 ! ! D8 D(10,1,9,12) 79.3496 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 174.9995 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -70.7953 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 52.0633 -DE/DX = 0.0 ! ! D12 D(10,1,11,12) -60.1495 -DE/DX = 0.0 ! ! D13 D(10,1,11,13) 54.0557 -DE/DX = 0.0 ! ! D14 D(10,1,11,14) 176.9143 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) 169.743 -DE/DX = 0.0 ! ! D17 D(5,2,3,4) -169.7458 -DE/DX = 0.0 ! ! D18 D(5,2,3,6) -0.002 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 170.2656 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -33.4821 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 59.6322 -DE/DX = 0.0 ! ! D22 D(6,3,4,7) 0.7057 -DE/DX = 0.0 ! ! D23 D(6,3,4,8) 156.958 -DE/DX = 0.0 ! ! D24 D(6,3,4,14) -109.9277 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -52.0753 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -175.0104 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 70.7868 -DE/DX = 0.0 ! ! D28 D(7,4,14,11) -176.925 -DE/DX = 0.0 ! ! D29 D(7,4,14,15) 60.1398 -DE/DX = 0.0 ! ! D30 D(7,4,14,16) -54.063 -DE/DX = 0.0 ! ! D31 D(1,9,11,12) -123.3651 -DE/DX = 0.0 ! ! D32 D(1,11,14,4) 0.0059 -DE/DX = 0.0 ! ! D33 D(1,11,14,8) 26.1778 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.022 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4754 -DE/DX = 0.0 ! ! D36 D(9,11,14,4) -26.167 -DE/DX = 0.0 ! ! D37 D(9,11,14,8) 0.0049 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 75.8491 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -128.6484 -DE/DX = 0.0 ! ! D40 D(12,11,14,4) -102.001 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) -75.829 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 0.0151 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 155.5177 -DE/DX = 0.0 ! ! D44 D(13,11,14,4) 102.4703 -DE/DX = 0.0 ! ! D45 D(13,11,14,8) 128.6423 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -155.5136 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|JJR115|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||reop rtimisation to TS ex 1||0,1|C,-0.3508120348,0.2978681368,-0.0147349035 |C,0.435664726,-0.5022660874,-0.8178038802|C,0.279727342,-1.9047201591 ,-0.8114622297|C,-0.6625200112,-2.5053447135,-0.002015021|H,1.06510497 97,-0.0552522791,-1.5868105569|H,0.7948046232,-2.485938548,-1.57582795 48|H,-0.8951815165,-3.5569804324,-0.1044908552|H,-0.9219606712,-2.0998 337934,0.9709755849|H,-0.6922232946,-0.0320234532,0.9614956593|H,-0.34 7066578,1.3739409565,-0.1269681391|C,-2.2655467393,-0.2167581465,-0.75 09431337|H,-2.7179275141,0.3964950902,0.0182789596|H,-2.0543754076,0.3 113078191,-1.672975619|C,-2.4180146463,-1.590054518,-0.7447252244|H,-2 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:18:38 2018.