Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9440. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloadditio n-TS-1.chk Default route: MaxDisk=10GB --------------------------------------- # freq pm6 gfprint pop=full opt=noeigen --------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46197 -0.65155 -0.2383 H -2.13534 -1.12125 0.46937 H -1.44003 -1.14965 -1.2015 C -1.39481 0.7911 -0.2391 H -1.31978 1.28836 -1.19866 H -2.00414 1.32634 0.47802 C 1.25244 -0.74741 -0.27456 H 1.88921 -1.34646 -0.92339 C 1.33089 0.6105 -0.27768 H 2.03101 1.12868 -0.93135 C 0.23631 -1.42444 0.48668 H 0.08892 -1.12869 1.52049 H 0.09685 -2.48517 0.32562 C 0.40447 1.40303 0.48266 H 0.21862 1.13143 1.51578 H 0.3707 2.46906 0.30747 Add virtual bond connecting atoms C11 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.4442 estimate D2E/DX2 ! ! R4 R(1,11) 2.0018 estimate D2E/DX2 ! ! R5 R(4,5) 1.0833 estimate D2E/DX2 ! ! R6 R(4,6) 1.0826 estimate D2E/DX2 ! ! R7 R(4,14) 2.0329 estimate D2E/DX2 ! ! R8 R(7,8) 1.0887 estimate D2E/DX2 ! ! R9 R(7,9) 1.3602 estimate D2E/DX2 ! ! R10 R(7,11) 1.4389 estimate D2E/DX2 ! ! R11 R(9,10) 1.089 estimate D2E/DX2 ! ! R12 R(9,14) 1.4368 estimate D2E/DX2 ! ! R13 R(11,12) 1.0853 estimate D2E/DX2 ! ! R14 R(11,13) 1.0819 estimate D2E/DX2 ! ! R15 R(14,15) 1.0843 estimate D2E/DX2 ! ! R16 R(14,16) 1.0809 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1642 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.5244 estimate D2E/DX2 ! ! A3 A(2,1,11) 97.0817 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.2145 estimate D2E/DX2 ! ! A5 A(3,1,11) 97.3052 estimate D2E/DX2 ! ! A6 A(4,1,11) 110.2692 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.5304 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.8611 estimate D2E/DX2 ! ! A9 A(1,4,14) 109.9772 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.5004 estimate D2E/DX2 ! ! A11 A(5,4,14) 96.6039 estimate D2E/DX2 ! ! A12 A(6,4,14) 96.5548 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.9446 estimate D2E/DX2 ! ! A14 A(8,7,11) 117.9973 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.7765 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.8965 estimate D2E/DX2 ! ! A17 A(7,9,14) 120.8141 estimate D2E/DX2 ! ! A18 A(10,9,14) 118.0146 estimate D2E/DX2 ! ! A19 A(1,11,7) 103.0526 estimate D2E/DX2 ! ! A20 A(1,11,12) 97.1547 estimate D2E/DX2 ! ! A21 A(1,11,13) 102.4311 estimate D2E/DX2 ! ! A22 A(7,11,12) 118.1399 estimate D2E/DX2 ! ! A23 A(7,11,13) 118.2673 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.0449 estimate D2E/DX2 ! ! A25 A(4,14,9) 102.5186 estimate D2E/DX2 ! ! A26 A(4,14,15) 96.3833 estimate D2E/DX2 ! ! A27 A(4,14,16) 102.2207 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.4616 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.5801 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.3368 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -140.4784 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1649 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 110.406 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.4136 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 141.2297 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -109.5292 estimate D2E/DX2 ! ! D7 D(11,1,4,5) 109.6056 estimate D2E/DX2 ! ! D8 D(11,1,4,6) -108.7511 estimate D2E/DX2 ! ! D9 D(11,1,4,14) 0.49 estimate D2E/DX2 ! ! D10 D(2,1,11,7) -173.3305 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -52.1968 estimate D2E/DX2 ! ! D12 D(2,1,11,13) 63.3765 estimate D2E/DX2 ! ! D13 D(3,1,11,7) 72.1149 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -166.7515 estimate D2E/DX2 ! ! D15 D(3,1,11,13) -51.1781 estimate D2E/DX2 ! ! D16 D(4,1,11,7) -50.4902 estimate D2E/DX2 ! ! D17 D(4,1,11,12) 70.6434 estimate D2E/DX2 ! ! D18 D(4,1,11,13) -173.7832 estimate D2E/DX2 ! ! D19 D(1,4,14,9) 49.5904 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -71.4781 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 172.9224 estimate D2E/DX2 ! ! D22 D(5,4,14,9) -72.9017 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 166.0299 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 50.4303 estimate D2E/DX2 ! ! D25 D(6,4,14,9) 172.4302 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 51.3617 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -64.2378 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.1512 estimate D2E/DX2 ! ! D29 D(8,7,9,14) 174.0105 estimate D2E/DX2 ! ! D30 D(11,7,9,10) -173.6318 estimate D2E/DX2 ! ! D31 D(11,7,9,14) 0.2275 estimate D2E/DX2 ! ! D32 D(8,7,11,1) -116.7231 estimate D2E/DX2 ! ! D33 D(8,7,11,12) 137.673 estimate D2E/DX2 ! ! D34 D(8,7,11,13) -4.6645 estimate D2E/DX2 ! ! D35 D(9,7,11,1) 57.2388 estimate D2E/DX2 ! ! D36 D(9,7,11,12) -48.3651 estimate D2E/DX2 ! ! D37 D(9,7,11,13) 169.2974 estimate D2E/DX2 ! ! D38 D(7,9,14,4) -56.5799 estimate D2E/DX2 ! ! D39 D(7,9,14,15) 47.8921 estimate D2E/DX2 ! ! D40 D(7,9,14,16) -168.1647 estimate D2E/DX2 ! ! D41 D(10,9,14,4) 117.452 estimate D2E/DX2 ! ! D42 D(10,9,14,15) -138.0759 estimate D2E/DX2 ! ! D43 D(10,9,14,16) 5.8672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461971 -0.651549 -0.238300 2 1 0 -2.135339 -1.121250 0.469371 3 1 0 -1.440035 -1.149651 -1.201497 4 6 0 -1.394809 0.791095 -0.239102 5 1 0 -1.319781 1.288355 -1.198656 6 1 0 -2.004138 1.326341 0.478015 7 6 0 1.252437 -0.747408 -0.274562 8 1 0 1.889211 -1.346458 -0.923394 9 6 0 1.330892 0.610503 -0.277683 10 1 0 2.031007 1.128680 -0.931350 11 6 0 0.236312 -1.424440 0.486681 12 1 0 0.088915 -1.128694 1.520494 13 1 0 0.096849 -2.485170 0.325616 14 6 0 0.404471 1.403026 0.482659 15 1 0 0.218620 1.131427 1.515778 16 1 0 0.370696 2.469059 0.307468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.084590 1.809988 0.000000 4 C 1.444207 2.169651 2.166736 0.000000 5 H 2.169269 3.041981 2.440972 1.083348 0.000000 6 H 2.172349 2.451120 3.044587 1.082602 1.811357 7 C 2.716342 3.488585 2.875833 3.062052 3.408018 8 H 3.490368 4.264683 3.346633 3.977710 4.161207 9 C 3.065030 3.946115 3.410222 2.731949 2.886822 10 H 3.981260 4.937879 4.160758 3.511323 3.365224 11 C 2.001780 2.391015 2.394910 2.845332 3.552611 12 H 2.392963 2.460127 3.122077 2.997200 3.901325 13 H 2.471859 2.619849 2.545132 3.643880 4.309262 14 C 2.867868 3.580891 3.571378 2.032930 2.411019 15 H 3.013334 3.422083 3.916381 2.408025 3.124013 16 H 3.659881 4.381410 4.318656 2.496259 2.553466 6 7 8 9 10 6 H 0.000000 7 C 3.933457 0.000000 8 H 4.926050 1.088727 0.000000 9 C 3.493698 1.360179 2.135032 0.000000 10 H 4.278759 2.134771 2.479209 1.089013 0.000000 11 C 3.547744 1.438879 2.174044 2.433794 3.427852 12 H 3.390403 2.172875 3.043201 2.792984 3.857331 13 H 4.354881 2.171500 2.463585 3.386743 4.287289 14 C 2.409834 2.432446 3.426529 1.436826 2.172627 15 H 2.460812 2.793585 3.857506 2.173710 3.045192 16 H 2.640971 3.385541 4.287083 2.172236 2.467371 11 12 13 14 15 11 C 0.000000 12 H 1.085340 0.000000 13 H 1.081915 1.807713 0.000000 14 C 2.832465 2.754321 3.903506 0.000000 15 H 2.755325 2.263845 3.809343 1.084270 0.000000 16 H 3.899938 3.807186 4.961825 1.080861 1.808978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461971 0.651549 -0.238300 2 1 0 2.135339 1.121250 0.469371 3 1 0 1.440035 1.149651 -1.201497 4 6 0 1.394809 -0.791095 -0.239102 5 1 0 1.319781 -1.288355 -1.198656 6 1 0 2.004138 -1.326341 0.478015 7 6 0 -1.252437 0.747408 -0.274562 8 1 0 -1.889211 1.346458 -0.923394 9 6 0 -1.330892 -0.610503 -0.277683 10 1 0 -2.031007 -1.128680 -0.931350 11 6 0 -0.236312 1.424440 0.486681 12 1 0 -0.088915 1.128694 1.520494 13 1 0 -0.096849 2.485170 0.325616 14 6 0 -0.404471 -1.403026 0.482659 15 1 0 -0.218620 -1.131427 1.515778 16 1 0 -0.370696 -2.469059 0.307468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105304 3.8617199 2.4300200 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.762724069206 1.231249359775 -0.450322647411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.035206670758 2.118856140347 0.886982547357 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 H3 Shell 3 S 6 bf 6 - 6 2.721271700300 2.172525650523 -2.270501057147 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 C4 Shell 4 SP 6 bf 7 - 10 2.635806937874 -1.494953009544 -0.451836544810 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 11 - 11 2.494024846897 -2.434638604005 -2.265131986156 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 12 - 12 3.787271851501 -2.506420666686 0.903318077043 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 C7 Shell 7 SP 6 bf 13 - 16 -2.366763001891 1.412396061895 -0.518846138996 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 H8 Shell 8 S 6 bf 17 - 17 -3.570091108811 2.544437279324 -1.744961340988 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 C9 Shell 9 SP 6 bf 18 - 21 -2.515021358099 -1.153684124060 -0.524745656113 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 H10 Shell 10 S 6 bf 22 - 22 -3.838047519872 -2.132896342569 -1.759996965862 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 -0.446565032203 2.691802122283 0.919693272080 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 -0.168025694275 2.132923006677 2.873317621765 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 -0.183018397638 4.696290793496 0.615324192336 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 -0.764339236573 -2.651334380424 0.912093171519 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 -0.413132197417 -2.138087560326 2.864405711117 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 -0.700514421318 -4.665845876331 0.581030462929 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 143.4791998695 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) = 0.100743331565 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.04379 -0.94451 -0.91175 -0.80680 -0.74949 Alpha occ. eigenvalues -- -0.65166 -0.61241 -0.58314 -0.51854 -0.50416 Alpha occ. eigenvalues -- -0.49523 -0.47247 -0.46042 -0.43476 -0.42907 Alpha occ. eigenvalues -- -0.33561 -0.32943 Alpha virt. eigenvalues -- 0.03179 0.03549 0.10181 0.18236 0.18876 Alpha virt. eigenvalues -- 0.19415 0.21137 0.21592 0.21793 0.22908 Alpha virt. eigenvalues -- 0.23276 0.23520 0.23897 0.24091 0.24231 Alpha virt. eigenvalues -- 0.24252 0.24864 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04379 -0.94451 -0.91175 -0.80680 -0.74949 1 1 C 1S 0.26180 0.50716 0.12189 -0.13559 0.41560 2 1PX -0.04704 0.04924 -0.03640 -0.07592 0.07247 3 1PY -0.05040 -0.12739 0.09874 0.09182 0.25441 4 1PZ 0.00989 -0.01012 0.01399 0.06284 -0.01407 5 2 H 1S 0.10542 0.22475 0.07565 -0.04019 0.28514 6 3 H 1S 0.11271 0.21215 0.07841 -0.06913 0.27039 7 4 C 1S 0.25798 0.49867 -0.15463 -0.14551 -0.41545 8 1PX -0.04051 0.06240 0.03871 -0.08338 -0.04431 9 1PY 0.05685 0.12747 0.08501 -0.07785 0.26190 10 1PZ 0.00937 -0.01052 -0.01149 0.06130 0.01193 11 5 H 1S 0.11088 0.20691 -0.09289 -0.07411 -0.27076 12 6 H 1S 0.10382 0.21917 -0.09061 -0.04575 -0.28595 13 7 C 1S 0.44707 -0.29448 0.27238 -0.24508 -0.18428 14 1PX 0.07365 0.04027 0.08608 0.17001 0.00414 15 1PY -0.09575 0.09158 0.19468 0.19535 -0.13363 16 1PZ 0.04843 0.00245 0.05487 0.15961 -0.01172 17 8 H 1S 0.14964 -0.12255 0.13762 -0.15877 -0.12558 18 9 C 1S 0.44569 -0.30938 -0.26046 -0.24024 0.18813 19 1PX 0.08320 0.02502 -0.06524 0.14656 -0.02360 20 1PY 0.08763 -0.08407 0.20719 -0.21798 -0.12866 21 1PZ 0.04865 -0.00114 -0.05481 0.15958 0.00510 22 10 H 1S 0.14899 -0.12972 -0.13193 -0.15606 0.12977 23 11 C 1S 0.34053 -0.02384 0.47141 0.38790 -0.05438 24 1PX -0.05394 0.12477 -0.05496 0.03602 0.17516 25 1PY -0.08998 0.02407 0.02573 0.08336 0.00716 26 1PZ -0.05132 0.02034 -0.03981 0.10789 0.02526 27 12 H 1S 0.15302 0.00795 0.18744 0.23727 0.00325 28 13 H 1S 0.12208 0.00887 0.23586 0.22252 -0.00530 29 14 C 1S 0.33531 -0.05372 -0.47073 0.39249 0.04637 30 1PX -0.04437 0.12064 0.05094 0.02470 -0.16995 31 1PY 0.09620 -0.03782 0.01913 -0.08728 0.02611 32 1PZ -0.05067 0.02401 0.03982 0.10624 -0.03141 33 15 H 1S 0.15084 -0.00345 -0.18844 0.23888 -0.01142 34 16 H 1S 0.11957 -0.00509 -0.23581 0.22451 0.00140 6 7 8 9 10 O O O O O Eigenvalues -- -0.65166 -0.61241 -0.58314 -0.51854 -0.50416 1 1 C 1S 0.13695 0.00011 -0.00052 -0.01588 0.04746 2 1PX 0.05356 0.03470 0.21422 -0.05640 -0.18084 3 1PY 0.07515 0.11079 0.02203 0.15406 -0.53805 4 1PZ -0.06315 -0.11268 0.42335 -0.24228 -0.00317 5 2 H 1S 0.07691 -0.00050 0.28509 -0.09124 -0.23265 6 3 H 1S 0.12459 0.10457 -0.24827 0.19521 -0.15500 7 4 C 1S -0.13626 0.00487 -0.00213 -0.01550 0.04321 8 1PX -0.04554 0.02487 0.20799 -0.07331 -0.13049 9 1PY 0.08205 -0.11567 -0.04124 -0.14782 0.55337 10 1PZ 0.05286 -0.11358 0.42474 -0.24829 -0.01583 11 5 H 1S -0.11911 0.10804 -0.24995 0.19935 -0.14901 12 6 H 1S -0.08081 0.00170 0.28393 -0.09531 -0.24200 13 7 C 1S 0.29177 0.00699 0.01690 -0.03064 -0.02249 14 1PX -0.07120 -0.16984 -0.22050 -0.25047 -0.13157 15 1PY 0.19400 0.29404 -0.03265 -0.26784 0.14079 16 1PZ -0.10512 -0.23657 -0.08018 -0.08497 -0.06149 17 8 H 1S 0.27485 0.26788 0.11498 0.01880 0.13099 18 9 C 1S -0.29117 0.00975 0.01274 -0.02741 -0.03281 19 1PX 0.09234 -0.20279 -0.21177 -0.21834 -0.16064 20 1PY 0.18223 -0.27304 0.06065 0.29393 -0.12225 21 1PZ 0.10329 -0.23977 -0.07783 -0.08386 -0.08278 22 10 H 1S -0.27258 0.27069 0.10966 0.02142 0.14041 23 11 C 1S -0.23062 0.04914 -0.01309 -0.00398 0.01851 24 1PX -0.14130 0.01763 0.07710 0.19507 -0.00706 25 1PY -0.11061 0.33845 0.06538 0.05425 -0.03843 26 1PZ -0.24676 -0.13501 0.19069 0.34296 0.14847 27 12 H 1S -0.24381 -0.12289 0.12406 0.24705 0.12464 28 13 H 1S -0.17155 0.25956 0.02498 0.02309 -0.04197 29 14 C 1S 0.23126 0.04704 -0.00916 -0.00424 0.01276 30 1PX 0.12977 -0.01919 0.06921 0.18770 0.00470 31 1PY -0.13083 -0.33523 -0.07571 -0.06905 -0.03043 32 1PZ 0.24276 -0.14064 0.19113 0.34735 0.11736 33 15 H 1S 0.24190 -0.12540 0.12647 0.25167 0.09009 34 16 H 1S 0.17457 0.25739 0.02703 0.01602 0.00867 11 12 13 14 15 O O O O O Eigenvalues -- -0.49523 -0.47247 -0.46042 -0.43476 -0.42907 1 1 C 1S -0.02897 0.01213 -0.00324 -0.00821 -0.00276 2 1PX -0.03316 -0.28334 0.15167 0.22133 0.12571 3 1PY -0.04210 -0.03925 -0.01463 -0.22078 -0.01114 4 1PZ -0.08548 0.15490 0.29722 -0.09530 0.35707 5 2 H 1S -0.08677 -0.05933 0.22862 -0.02702 0.25079 6 3 H 1S 0.03441 -0.09756 -0.21853 -0.02705 -0.26814 7 4 C 1S 0.03596 0.01369 0.00410 -0.00571 0.00252 8 1PX 0.02224 -0.25597 -0.16245 0.24017 -0.11578 9 1PY 0.03326 0.06447 0.01632 0.19859 0.00726 10 1PZ 0.07982 0.17710 -0.28896 -0.07029 -0.35495 11 5 H 1S -0.05412 -0.11160 0.20883 -0.04525 0.26309 12 6 H 1S 0.05614 -0.03218 -0.23503 -0.01654 -0.24912 13 7 C 1S -0.07914 -0.02225 0.03364 0.03618 -0.00926 14 1PX -0.09820 0.16633 -0.26549 -0.09160 0.20888 15 1PY 0.01259 -0.30624 0.02260 -0.27527 -0.01039 16 1PZ -0.13217 -0.25922 -0.19794 0.26060 0.14564 17 8 H 1S 0.06442 -0.10196 0.24971 -0.19168 -0.18991 18 9 C 1S 0.07601 -0.01486 -0.03342 0.03740 0.01143 19 1PX 0.06880 0.18468 0.28235 -0.06408 -0.20694 20 1PY -0.03828 0.28401 0.02126 0.28273 0.01729 21 1PZ 0.13746 -0.26283 0.18636 0.25291 -0.13844 22 10 H 1S -0.03977 -0.08570 -0.26409 -0.18432 0.18555 23 11 C 1S -0.03370 0.02473 -0.07149 -0.00823 0.03550 24 1PX 0.09427 0.32809 0.12247 -0.15793 -0.09751 25 1PY 0.45048 0.12229 0.12753 0.33416 0.00005 26 1PZ -0.20481 -0.19279 0.23762 -0.00242 -0.28105 27 12 H 1S -0.22814 -0.11952 0.12167 -0.11699 -0.19512 28 13 H 1S 0.34747 0.16335 0.04162 0.24676 0.04415 29 14 C 1S 0.03488 0.01929 0.07302 -0.00790 -0.03535 30 1PX -0.06422 0.31043 -0.08891 -0.17724 0.08902 31 1PY 0.46723 -0.14461 0.12041 -0.31208 -0.01910 32 1PZ 0.23179 -0.15829 -0.25297 -0.00981 0.27687 33 15 H 1S 0.24575 -0.09388 -0.13576 -0.11882 0.18866 34 16 H 1S -0.35963 0.14991 -0.02079 0.24372 -0.03903 16 17 18 19 20 O O V V V Eigenvalues -- -0.33561 -0.32943 0.03179 0.03549 0.10181 1 1 C 1S 0.04286 -0.06828 0.01901 -0.13057 -0.09802 2 1PX -0.43556 0.21783 -0.08201 0.47626 0.36613 3 1PY 0.06858 -0.11332 0.02367 -0.14664 -0.11785 4 1PZ 0.18484 -0.08208 0.03175 -0.19968 -0.15644 5 2 H 1S -0.08572 -0.02124 -0.06538 -0.01550 0.00697 6 3 H 1S -0.08666 -0.03509 -0.05198 -0.02293 0.00923 7 4 C 1S 0.00950 -0.07835 -0.12984 -0.01478 0.08878 8 1PX 0.20542 0.46564 0.51290 0.04694 -0.35504 9 1PY -0.03669 0.08787 0.10144 0.00958 -0.07672 10 1PZ -0.09547 -0.18091 -0.20548 -0.02109 0.14490 11 5 H 1S 0.08960 0.02569 -0.00950 -0.05520 -0.01340 12 6 H 1S 0.07662 0.03705 0.00020 -0.06376 -0.01005 13 7 C 1S 0.00860 0.00148 0.00554 -0.00863 0.04360 14 1PX -0.07667 0.36588 -0.34713 0.15849 -0.23890 15 1PY -0.01195 -0.05440 0.04989 0.00828 0.00967 16 1PZ -0.04430 -0.43730 0.39403 -0.16138 0.30921 17 8 H 1S 0.07624 0.01785 0.01749 0.04768 0.01807 18 9 C 1S -0.00628 -0.00335 -0.00767 0.00538 -0.04254 19 1PX -0.18446 0.32765 0.22272 -0.31729 0.23801 20 1PY -0.02024 -0.00114 -0.02182 -0.01515 -0.01806 21 1PZ 0.32292 -0.30289 -0.23475 0.35892 -0.30250 22 10 H 1S -0.07469 -0.03510 0.04332 0.02892 -0.01442 23 11 C 1S 0.06000 0.03959 0.04514 0.11907 0.08759 24 1PX 0.44913 0.06430 0.21725 0.39882 0.36276 25 1PY -0.19381 -0.05323 -0.07997 -0.18085 -0.15026 26 1PZ -0.22595 0.04518 -0.10768 -0.19924 -0.16007 27 12 H 1S -0.05421 0.10674 -0.06959 0.05065 -0.02832 28 13 H 1S -0.05408 -0.02330 0.00150 -0.00580 0.02672 29 14 C 1S -0.06977 -0.00794 0.10405 0.07200 -0.07780 30 1PX -0.41984 -0.24701 0.36557 0.33130 -0.34924 31 1PY -0.14993 -0.05879 0.12589 0.09324 -0.10503 32 1PZ 0.14845 0.17918 -0.17221 -0.15688 0.14716 33 15 H 1S -0.02903 0.11454 0.06360 -0.05695 0.02881 34 16 H 1S 0.05988 0.01404 -0.00680 0.00305 -0.02674 21 22 23 24 25 V V V V V Eigenvalues -- 0.18236 0.18876 0.19415 0.21137 0.21592 1 1 C 1S 0.00131 -0.11938 -0.26708 -0.02028 0.01359 2 1PX -0.02072 0.03538 0.09221 -0.18248 0.02208 3 1PY 0.00890 0.26265 0.56518 -0.00951 -0.02270 4 1PZ 0.01412 -0.00728 -0.03569 -0.40874 -0.01336 5 2 H 1S -0.01162 -0.04643 -0.06403 0.41229 0.00077 6 3 H 1S 0.01163 -0.03254 -0.08359 -0.37272 -0.01221 7 4 C 1S 0.00614 0.12206 0.27066 -0.02088 -0.01107 8 1PX -0.02004 -0.00741 -0.03744 -0.17140 -0.01696 9 1PY 0.00658 0.26326 0.56893 0.02411 -0.02156 10 1PZ 0.01232 0.00774 0.03309 -0.39793 0.03072 11 5 H 1S 0.01188 0.03088 0.07813 -0.36284 0.02603 12 6 H 1S -0.00705 0.04214 0.06225 0.40096 -0.01960 13 7 C 1S 0.15301 0.05845 -0.02182 0.00424 -0.34954 14 1PX 0.34791 0.16563 -0.07743 0.00272 -0.19844 15 1PY 0.11741 0.42399 -0.21021 0.01110 0.22333 16 1PZ 0.26982 0.09179 -0.04738 0.00975 -0.10875 17 8 H 1S 0.21732 -0.15430 0.07105 -0.00101 -0.01494 18 9 C 1S 0.14370 -0.06766 0.02439 0.01355 0.37335 19 1PX 0.31561 -0.14172 0.05782 0.00837 0.22370 20 1PY -0.12132 0.45020 -0.22007 -0.00332 0.18278 21 1PZ 0.26153 -0.11262 0.05106 0.01244 0.11271 22 10 H 1S 0.22989 0.13221 -0.06729 0.00130 -0.00785 23 11 C 1S -0.21873 -0.10737 0.06927 -0.01263 0.18819 24 1PX 0.26952 0.21981 -0.09064 0.01154 -0.12447 25 1PY 0.18447 0.22206 -0.09728 0.03736 0.12001 26 1PZ 0.28831 0.11373 -0.07486 -0.02362 -0.30268 27 12 H 1S -0.09991 0.02061 0.00459 0.04283 0.20632 28 13 H 1S 0.00553 -0.17201 0.03516 -0.03217 -0.30391 29 14 C 1S -0.20670 0.12606 -0.07208 -0.01649 -0.19784 30 1PX 0.22786 -0.21264 0.08332 0.01042 0.14289 31 1PY -0.19340 0.25684 -0.11226 -0.03275 0.05872 32 1PZ 0.27209 -0.13579 0.07692 -0.01456 0.28559 33 15 H 1S -0.09833 -0.01032 -0.00406 0.03376 -0.17139 34 16 H 1S 0.01747 0.16467 -0.03856 -0.02173 0.26591 26 27 28 29 30 V V V V V Eigenvalues -- 0.21793 0.22908 0.23276 0.23520 0.23897 1 1 C 1S -0.01555 -0.07080 0.13700 -0.40433 -0.02064 2 1PX -0.00572 -0.06054 0.05592 -0.21179 -0.00330 3 1PY -0.00009 -0.01622 0.08184 -0.07418 -0.01893 4 1PZ -0.03470 -0.02498 -0.03741 -0.06094 0.01839 5 2 H 1S 0.04426 0.09861 -0.11585 0.45277 0.01289 6 3 H 1S -0.02036 0.03014 -0.14230 0.25587 0.03289 7 4 C 1S -0.01180 0.06889 0.13469 0.39344 -0.02905 8 1PX -0.00672 0.05826 0.04279 0.19827 0.00169 9 1PY 0.00512 -0.02101 -0.09274 -0.08720 0.01676 10 1PZ -0.03094 0.03062 -0.04009 0.06941 0.03072 11 5 H 1S -0.01812 -0.02435 -0.14659 -0.24029 0.04776 12 6 H 1S 0.04142 -0.10047 -0.11242 -0.44578 0.00836 13 7 C 1S -0.25051 0.32136 0.00389 -0.07125 -0.26618 14 1PX 0.00969 -0.18369 -0.03803 0.05011 0.10052 15 1PY -0.13770 -0.07251 -0.03142 0.00638 -0.25128 16 1PZ 0.00958 -0.13220 -0.05518 0.06034 0.13405 17 8 H 1S 0.27072 -0.37192 -0.02849 0.10342 0.41125 18 9 C 1S -0.20385 -0.33107 -0.01126 0.07386 -0.27310 19 1PX 0.05321 0.17907 -0.02874 -0.05094 0.10720 20 1PY 0.17034 -0.08668 0.02388 0.01083 0.21545 21 1PZ 0.02398 0.13800 -0.04891 -0.06184 0.11854 22 10 H 1S 0.27440 0.38726 -0.01661 -0.10755 0.38607 23 11 C 1S 0.08060 -0.17021 0.37244 0.01296 0.07934 24 1PX -0.11239 -0.00779 0.02392 0.02308 -0.08378 25 1PY -0.33724 0.05469 0.14092 -0.00158 0.19265 26 1PZ 0.15213 -0.19848 0.18678 0.01160 -0.21977 27 12 H 1S -0.28626 0.32606 -0.34985 -0.03167 0.17673 28 13 H 1S 0.29736 0.04170 -0.34317 -0.02192 -0.24349 29 14 C 1S 0.05931 0.16279 0.36948 -0.00418 0.07282 30 1PX -0.06157 0.01124 0.01350 -0.01924 -0.10763 31 1PY 0.35064 0.05320 -0.13543 -0.00302 -0.15844 32 1PZ 0.18416 0.18744 0.18759 -0.00712 -0.22791 33 15 H 1S -0.30297 -0.31284 -0.35380 0.02298 0.18343 34 16 H 1S 0.32579 -0.03732 -0.33457 0.01294 -0.22267 31 32 33 34 V V V V Eigenvalues -- 0.24091 0.24231 0.24252 0.24864 1 1 C 1S -0.14108 -0.34273 -0.00262 -0.03098 2 1PX 0.11394 -0.09859 0.06928 0.00824 3 1PY -0.01623 -0.24087 -0.01852 -0.01562 4 1PZ 0.39996 0.06510 0.19281 -0.03031 5 2 H 1S -0.18979 0.31253 -0.13541 0.04591 6 3 H 1S 0.41659 0.35890 0.16431 0.01252 7 4 C 1S 0.12262 -0.35600 0.05357 0.03996 8 1PX -0.12211 -0.08400 -0.06107 -0.00765 9 1PY 0.00768 0.25402 -0.04830 -0.02130 10 1PZ -0.40520 0.05099 -0.20648 0.02867 11 5 H 1S -0.40551 0.35916 -0.22148 -0.02181 12 6 H 1S 0.21530 0.33627 0.09291 -0.05469 13 7 C 1S -0.08414 0.03865 0.17024 0.13377 14 1PX -0.06691 -0.03006 0.09274 -0.18988 15 1PY 0.14525 -0.01304 -0.31346 -0.00772 16 1PZ -0.07180 -0.01624 0.11459 -0.21292 17 8 H 1S -0.08053 -0.04081 0.13191 -0.26793 18 9 C 1S 0.07125 0.00117 -0.16512 -0.13478 19 1PX 0.08773 -0.04173 -0.12715 0.18929 20 1PY 0.14779 -0.03799 -0.30682 -0.03015 21 1PZ 0.07898 -0.02759 -0.11837 0.21518 22 10 H 1S 0.09919 -0.05041 -0.13865 0.27040 23 11 C 1S -0.02935 0.15325 0.07783 0.32195 24 1PX -0.03230 0.05797 0.04944 0.00800 25 1PY -0.14661 0.06001 0.30463 0.00993 26 1PZ -0.00092 0.06077 -0.06541 0.18894 27 12 H 1S -0.01464 -0.14504 0.07018 -0.37315 28 13 H 1S 0.13743 -0.15174 -0.31352 -0.17824 29 14 C 1S 0.03980 0.12662 -0.10998 -0.33304 30 1PX 0.01313 0.04793 -0.02201 -0.01167 31 1PY -0.16409 -0.00897 0.33144 0.01294 32 1PZ -0.01335 0.06714 0.06744 -0.19519 33 15 H 1S 0.02147 -0.14597 -0.05356 0.38660 34 16 H 1S -0.15975 -0.08756 0.35674 0.18547 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12108 2 1PX 0.01899 1.01832 3 1PY 0.04628 0.02130 1.00652 4 1PZ -0.00735 0.03961 -0.01391 1.11257 5 2 H 1S 0.54781 0.50415 0.33569 0.55245 0.86930 6 3 H 1S 0.54664 -0.02994 0.35801 -0.73791 -0.00626 7 4 C 1S 0.27442 -0.08429 -0.47517 0.02544 -0.01226 8 1PX -0.04117 0.35021 -0.07422 -0.10624 0.01863 9 1PY 0.47939 -0.02339 -0.67973 -0.00399 -0.01402 10 1PZ 0.02630 -0.10448 0.01350 0.13017 -0.01668 11 5 H 1S -0.00996 0.01721 0.01097 0.00135 0.06195 12 6 H 1S -0.01242 0.01795 0.01333 -0.01646 -0.02540 13 7 C 1S -0.00236 0.00508 -0.00161 0.00374 0.01189 14 1PX -0.01085 -0.00262 -0.01567 -0.00421 -0.01100 15 1PY 0.00395 0.00313 0.00628 0.00646 0.01133 16 1PZ 0.00979 0.03122 0.00890 -0.00253 0.03089 17 8 H 1S 0.01380 -0.04445 0.01139 0.01721 -0.00201 18 9 C 1S -0.00974 0.01690 -0.00123 -0.00704 0.00305 19 1PX -0.04885 0.16100 -0.04274 -0.06431 0.01454 20 1PY -0.00520 0.01513 -0.00775 -0.00799 0.00189 21 1PZ 0.04515 -0.16346 0.04663 0.06351 -0.01595 22 10 H 1S 0.00470 -0.00540 0.00146 0.00268 0.00441 23 11 C 1S 0.06009 -0.23183 0.06801 0.09300 -0.00414 24 1PX 0.20965 -0.57173 0.19397 0.25341 0.00390 25 1PY -0.10754 0.27786 -0.06704 -0.11414 0.00411 26 1PZ -0.10711 0.29021 -0.09638 -0.10843 0.00031 27 12 H 1S 0.00259 -0.00461 -0.00221 0.00056 -0.00012 28 13 H 1S -0.00820 0.01488 -0.00008 -0.00538 0.00583 29 14 C 1S -0.00346 0.01839 0.00226 -0.00783 0.01541 30 1PX 0.00553 0.00673 0.03125 -0.00147 0.04703 31 1PY -0.00543 0.00147 0.01465 0.00009 0.01850 32 1PZ -0.00976 0.01165 -0.01691 -0.00632 -0.02262 33 15 H 1S -0.01093 0.03742 -0.00977 -0.01357 0.00520 34 16 H 1S 0.01243 -0.00065 -0.01791 0.00013 -0.00345 6 7 8 9 10 6 3 H 1S 0.86361 7 4 C 1S -0.00956 1.12276 8 1PX 0.01668 0.01407 1.01364 9 1PY -0.01178 -0.04810 -0.02183 1.01065 10 1PZ 0.00094 -0.00708 0.04001 0.00978 1.11247 11 5 H 1S -0.02610 0.54864 -0.06713 -0.35587 -0.73509 12 6 H 1S 0.06241 0.54977 0.45864 -0.38449 0.55878 13 7 C 1S -0.00084 -0.00988 0.01784 -0.00043 -0.00722 14 1PX -0.01749 -0.04768 0.16798 0.02603 -0.06470 15 1PY 0.00346 0.01061 -0.03597 -0.00943 0.01561 16 1PZ 0.01635 0.04497 -0.17485 -0.03104 0.06568 17 8 H 1S 0.00444 0.00470 -0.00620 -0.00089 0.00277 18 9 C 1S 0.00185 -0.00222 0.00485 0.00111 0.00359 19 1PX 0.00513 -0.01117 -0.00041 0.01613 -0.00482 20 1PY -0.00035 -0.00277 -0.00153 0.00477 -0.00596 21 1PZ -0.00511 0.00976 0.02906 -0.01140 -0.00278 22 10 H 1S 0.00396 0.01355 -0.04680 -0.00713 0.01737 23 11 C 1S 0.00189 -0.00359 0.01824 -0.00415 -0.00809 24 1PX -0.00212 0.00581 0.00079 -0.02987 -0.00099 25 1PY 0.00078 0.00521 0.00123 0.01813 -0.00038 26 1PZ -0.00045 -0.00978 0.01499 0.01569 -0.00673 27 12 H 1S 0.01330 -0.01110 0.03983 0.00596 -0.01390 28 13 H 1S 0.00363 0.01320 0.00203 0.01934 -0.00018 29 14 C 1S 0.01494 0.05444 -0.22883 -0.04197 0.08774 30 1PX 0.04546 0.21079 -0.62037 -0.13761 0.26029 31 1PY 0.01717 0.08239 -0.22312 -0.02632 0.08645 32 1PZ -0.02011 -0.10180 0.29667 0.06541 -0.10754 33 15 H 1S 0.00218 0.00273 -0.00505 0.00226 0.00122 34 16 H 1S -0.00352 -0.00786 0.01519 -0.00126 -0.00533 11 12 13 14 15 11 5 H 1S 0.86351 12 6 H 1S -0.00703 0.86938 13 7 C 1S 0.00189 0.00298 1.10215 14 1PX 0.00527 0.01394 -0.04640 1.01103 15 1PY -0.00026 -0.00353 0.03936 -0.03211 1.00327 16 1PZ -0.00516 -0.01559 -0.02831 0.00511 -0.01980 17 8 H 1S 0.00391 0.00395 0.56819 -0.46590 0.43857 18 9 C 1S -0.00065 0.01102 0.30983 -0.03504 -0.50101 19 1PX -0.01721 -0.01199 0.02235 0.44477 -0.06132 20 1PY -0.00152 -0.00919 0.50170 -0.05999 -0.61735 21 1PZ 0.01601 0.02877 0.02537 -0.37191 0.01762 22 10 H 1S 0.00428 -0.00195 -0.01861 0.00421 0.01779 23 11 C 1S 0.01549 0.01518 0.26964 0.36880 0.20649 24 1PX 0.04297 0.04219 -0.34809 -0.11741 -0.29872 25 1PY -0.02160 -0.02207 -0.23078 -0.30951 -0.05705 26 1PZ -0.01985 -0.02182 -0.25062 -0.38919 -0.16472 27 12 H 1S 0.00219 0.00531 0.00034 -0.03187 -0.00415 28 13 H 1S -0.00369 -0.00336 -0.01328 -0.01188 -0.00365 29 14 C 1S 0.00207 -0.00389 -0.00208 0.00412 0.00747 30 1PX -0.00176 0.00305 0.00158 -0.00242 -0.02230 31 1PY -0.00066 -0.00444 -0.01051 0.01879 0.01445 32 1PZ -0.00073 0.00036 -0.00808 0.02319 -0.00657 33 15 H 1S 0.01171 0.00076 -0.01053 0.05467 0.00318 34 16 H 1S 0.00415 0.00610 0.04418 -0.00988 -0.05525 16 17 18 19 20 16 1PZ 1.04317 17 8 H 1S -0.48162 0.86241 18 9 C 1S 0.02237 -0.01860 1.10174 19 1PX -0.37390 0.00226 -0.05056 1.01736 20 1PY 0.02012 -0.01806 -0.03333 0.03011 0.99549 21 1PZ 0.53209 -0.00820 -0.02894 0.00856 0.01915 22 10 H 1S -0.00802 -0.01696 0.56782 -0.51226 -0.37927 23 11 C 1S 0.22592 -0.01561 -0.00208 0.00335 -0.00777 24 1PX -0.47677 0.01248 0.00258 -0.00174 0.02400 25 1PY -0.12626 0.01073 0.01047 -0.01681 0.01407 26 1PZ -0.00936 0.02219 -0.00791 0.02345 0.00401 27 12 H 1S 0.01104 0.06013 -0.01043 0.05401 -0.00927 28 13 H 1S -0.00698 -0.01787 0.04413 -0.00224 0.05585 29 14 C 1S -0.01491 0.04363 0.27098 0.34199 -0.24989 30 1PX 0.03000 -0.06340 -0.31867 -0.03926 0.29926 31 1PY -0.00324 0.03674 0.27023 0.31216 -0.12820 32 1PZ -0.02776 -0.02665 -0.25023 -0.36837 0.20851 33 15 H 1S -0.06234 0.00564 0.00013 -0.03141 0.00797 34 16 H 1S 0.01436 -0.01283 -0.01342 -0.01105 0.00532 21 22 23 24 25 21 1PZ 1.04163 22 10 H 1S -0.48515 0.86256 23 11 C 1S -0.01495 0.04324 1.12333 24 1PX 0.02991 -0.06785 0.02449 0.97924 25 1PY 0.00016 -0.02924 0.03092 0.00629 1.07604 26 1PZ -0.02710 -0.02654 0.03266 0.00921 -0.04950 27 12 H 1S -0.06210 0.00573 0.54614 0.10983 -0.24601 28 13 H 1S 0.01320 -0.01275 0.54999 0.09314 0.80225 29 14 C 1S 0.22755 -0.01549 -0.03795 -0.03745 0.03436 30 1PX -0.46084 0.01092 -0.04347 -0.18243 0.07144 31 1PY 0.17745 -0.01231 -0.03111 -0.04933 0.02675 32 1PZ -0.00725 0.02204 0.02304 0.07688 -0.04320 33 15 H 1S 0.01061 0.06046 0.00505 0.00130 -0.01532 34 16 H 1S -0.00769 -0.01769 0.01379 0.01015 -0.01072 26 27 28 29 30 26 1PZ 1.07945 27 12 H 1S 0.77009 0.85730 28 13 H 1S -0.14493 -0.00306 0.87066 29 14 C 1S 0.02217 0.00509 0.01391 1.12446 30 1PX 0.08241 0.00357 0.01208 0.02195 0.98176 31 1PY 0.03564 0.01533 0.00990 -0.03364 0.00427 32 1PZ -0.07210 0.00143 -0.00260 0.03218 0.01317 33 15 H 1S 0.00145 0.03885 0.00123 0.54780 0.14048 34 16 H 1S -0.00236 0.00097 -0.00012 0.55164 0.01242 31 32 33 34 31 1PY 1.07536 32 1PZ 0.04792 1.08070 33 15 H 1S 0.22747 0.76963 0.85694 34 16 H 1S -0.80449 -0.15491 -0.00359 0.87013 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12108 2 1PX 0.00000 1.01832 3 1PY 0.00000 0.00000 1.00652 4 1PZ 0.00000 0.00000 0.00000 1.11257 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86930 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86361 7 4 C 1S 0.00000 1.12276 8 1PX 0.00000 0.00000 1.01364 9 1PY 0.00000 0.00000 0.00000 1.01065 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11247 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 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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 1PZ 1.04163 22 10 H 1S 0.00000 0.86256 23 11 C 1S 0.00000 0.00000 1.12333 24 1PX 0.00000 0.00000 0.00000 0.97924 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07604 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 1.07945 27 12 H 1S 0.00000 0.85730 28 13 H 1S 0.00000 0.00000 0.87066 29 14 C 1S 0.00000 0.00000 0.00000 1.12446 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98176 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 1.07536 32 1PZ 0.00000 1.08070 33 15 H 1S 0.00000 0.00000 0.85694 34 16 H 1S 0.00000 0.00000 0.00000 0.87013 Gross orbital populations: 1 1 1 C 1S 1.12108 2 1PX 1.01832 3 1PY 1.00652 4 1PZ 1.11257 5 2 H 1S 0.86930 6 3 H 1S 0.86361 7 4 C 1S 1.12276 8 1PX 1.01364 9 1PY 1.01065 10 1PZ 1.11247 11 5 H 1S 0.86351 12 6 H 1S 0.86938 13 7 C 1S 1.10215 14 1PX 1.01103 15 1PY 1.00327 16 1PZ 1.04317 17 8 H 1S 0.86241 18 9 C 1S 1.10174 19 1PX 1.01736 20 1PY 0.99549 21 1PZ 1.04163 22 10 H 1S 0.86256 23 11 C 1S 1.12333 24 1PX 0.97924 25 1PY 1.07604 26 1PZ 1.07945 27 12 H 1S 0.85730 28 13 H 1S 0.87066 29 14 C 1S 1.12446 30 1PX 0.98176 31 1PY 1.07536 32 1PZ 1.08070 33 15 H 1S 0.85694 34 16 H 1S 0.87013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258494 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869299 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259520 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869377 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.159615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862407 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156225 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258064 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.870663 0.000000 0.000000 0.000000 14 C 0.000000 4.262286 0.000000 0.000000 15 H 0.000000 0.000000 0.856944 0.000000 16 H 0.000000 0.000000 0.000000 0.870131 Mulliken charges: 1 1 C -0.258494 2 H 0.130701 3 H 0.136394 4 C -0.259520 5 H 0.136488 6 H 0.130623 7 C -0.159615 8 H 0.137593 9 C -0.156225 10 H 0.137441 11 C -0.258064 12 H 0.142700 13 H 0.129337 14 C -0.262286 15 H 0.143056 16 H 0.129869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008601 4 C 0.007591 7 C -0.022021 9 C -0.018783 11 C 0.013973 14 C 0.010640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5890 Y= -0.0166 Z= 0.1020 Tot= 0.5980 N-N= 1.434791998695D+02 E-N=-2.452124989961D+02 KE=-2.097788900042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.043786 -1.063478 2 O -0.944509 -0.966415 3 O -0.911754 -0.934370 4 O -0.806803 -0.819948 5 O -0.749494 -0.776300 6 O -0.651661 -0.678638 7 O -0.612413 -0.608120 8 O -0.583142 -0.584586 9 O -0.518542 -0.497158 10 O -0.504160 -0.487282 11 O -0.495229 -0.511058 12 O -0.472474 -0.461745 13 O -0.460422 -0.477053 14 O -0.434763 -0.441342 15 O -0.429072 -0.454470 16 O -0.335609 -0.367713 17 O -0.329429 -0.359267 18 V 0.031795 -0.257777 19 V 0.035487 -0.255753 20 V 0.101811 -0.218396 21 V 0.182359 -0.178507 22 V 0.188756 -0.160067 23 V 0.194153 -0.158457 24 V 0.211373 -0.234805 25 V 0.215921 -0.202991 26 V 0.217932 -0.227481 27 V 0.229084 -0.236015 28 V 0.232760 -0.241883 29 V 0.235201 -0.242156 30 V 0.238973 -0.210765 31 V 0.240909 -0.200460 32 V 0.242306 -0.231120 33 V 0.242521 -0.180048 34 V 0.248639 -0.216847 Total kinetic energy from orbitals=-2.097788900042D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049157992 -0.022428034 0.020993045 2 1 -0.000001977 0.000000142 0.000001154 3 1 -0.000000189 0.000007177 -0.000004843 4 6 0.051384745 0.017512651 0.020611964 5 1 0.000000948 -0.000000676 -0.000002518 6 1 0.000000924 -0.000000551 0.000000148 7 6 -0.000008608 0.000004981 0.000017976 8 1 -0.000001222 -0.000000716 0.000000513 9 6 -0.000013277 -0.000007039 0.000000866 10 1 0.000000519 0.000000859 0.000002261 11 6 -0.049161128 0.022380003 -0.020997731 12 1 0.000006570 0.000004224 -0.000003511 13 1 0.000001406 0.000003037 -0.000003090 14 6 -0.051361702 -0.017475168 -0.020612058 15 1 -0.000002170 -0.000000081 -0.000002878 16 1 -0.000002832 -0.000000810 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.051384745 RMS 0.016745037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057203615 RMS 0.008631704 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00738 0.01235 0.01881 0.02036 0.02143 Eigenvalues --- 0.03497 0.04283 0.04628 0.05009 0.05126 Eigenvalues --- 0.05591 0.06258 0.07024 0.07313 0.07827 Eigenvalues --- 0.07946 0.08220 0.08533 0.08554 0.08870 Eigenvalues --- 0.09263 0.10719 0.11564 0.15884 0.15936 Eigenvalues --- 0.19745 0.20157 0.21285 0.34927 0.34960 Eigenvalues --- 0.35357 0.35445 0.35483 0.35527 0.35593 Eigenvalues --- 0.35682 0.35764 0.35891 0.36614 0.36951 Eigenvalues --- 0.39638 0.50961 RFO step: Lambda=-4.89728841D-02 EMin= 7.38246163D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.04154805 RMS(Int)= 0.00179681 Iteration 2 RMS(Cart)= 0.00245638 RMS(Int)= 0.00013992 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00013992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R2 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R3 2.72916 0.00248 0.00000 0.00413 0.00447 2.73363 R4 3.78282 -0.05712 0.00000 -0.20749 -0.20738 3.57544 R5 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R6 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R7 3.84168 -0.05720 0.00000 -0.21493 -0.21481 3.62687 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05739 R9 2.57037 -0.00245 0.00000 -0.00312 -0.00345 2.56691 R10 2.71909 -0.00129 0.00000 -0.00222 -0.00239 2.71670 R11 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R12 2.71521 -0.00124 0.00000 -0.00192 -0.00210 2.71311 R13 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R15 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R16 2.04253 0.00000 0.00000 0.00000 0.00000 2.04253 A1 1.97509 0.00034 0.00000 0.00006 0.00009 1.97517 A2 2.05119 -0.00117 0.00000 -0.00374 -0.00389 2.04729 A3 1.69440 -0.00120 0.00000 -0.00393 -0.00407 1.69032 A4 2.04578 0.00023 0.00000 -0.00034 -0.00032 2.04546 A5 1.69830 -0.00123 0.00000 -0.00314 -0.00333 1.69497 A6 1.92456 0.00317 0.00000 0.01244 0.01287 1.93743 A7 2.05129 0.00029 0.00000 -0.00032 -0.00029 2.05100 A8 2.05706 -0.00119 0.00000 -0.00390 -0.00405 2.05301 A9 1.91946 0.00324 0.00000 0.01342 0.01385 1.93332 A10 1.98095 0.00033 0.00000 0.00006 0.00009 1.98105 A11 1.68606 -0.00131 0.00000 -0.00349 -0.00368 1.68238 A12 1.68520 -0.00120 0.00000 -0.00416 -0.00431 1.68089 A13 2.11088 0.00099 0.00000 0.00434 0.00447 2.11535 A14 2.05944 0.00111 0.00000 0.00462 0.00476 2.06420 A15 2.10795 -0.00221 0.00000 -0.00955 -0.00985 2.09810 A16 2.11004 0.00096 0.00000 0.00415 0.00427 2.11432 A17 2.10860 -0.00215 0.00000 -0.00906 -0.00936 2.09924 A18 2.05974 0.00109 0.00000 0.00435 0.00449 2.06424 A19 1.79861 -0.00097 0.00000 -0.00270 -0.00280 1.79581 A20 1.69567 -0.00064 0.00000 -0.00189 -0.00199 1.69368 A21 1.78776 0.00133 0.00000 0.00317 0.00334 1.79110 A22 2.06193 0.00087 0.00000 0.00156 0.00167 2.06360 A23 2.06415 -0.00057 0.00000 -0.00067 -0.00075 2.06340 A24 1.97301 -0.00008 0.00000 0.00009 0.00008 1.97308 A25 1.78929 -0.00097 0.00000 -0.00133 -0.00144 1.78785 A26 1.68221 -0.00067 0.00000 -0.00186 -0.00195 1.68026 A27 1.78409 0.00136 0.00000 0.00244 0.00261 1.78670 A28 2.06755 0.00090 0.00000 0.00157 0.00169 2.06923 A29 2.06961 -0.00061 0.00000 -0.00110 -0.00119 2.06843 A30 1.97810 -0.00007 0.00000 0.00004 0.00004 1.97814 D1 -2.45181 0.00072 0.00000 0.00600 0.00610 -2.44571 D2 0.02033 -0.00001 0.00000 -0.00023 -0.00023 0.02010 D3 1.92695 0.00001 0.00000 0.00149 0.00148 1.92843 D4 -0.00722 0.00001 0.00000 0.00029 0.00029 -0.00693 D5 2.46492 -0.00072 0.00000 -0.00594 -0.00604 2.45889 D6 -1.91165 -0.00070 0.00000 -0.00422 -0.00432 -1.91597 D7 1.91298 0.00075 0.00000 0.00460 0.00470 1.91768 D8 -1.89806 0.00002 0.00000 -0.00164 -0.00162 -1.89969 D9 0.00855 0.00004 0.00000 0.00009 0.00009 0.00864 D10 -3.02519 -0.00063 0.00000 -0.00325 -0.00334 -3.02852 D11 -0.91101 -0.00020 0.00000 -0.00301 -0.00303 -0.91404 D12 1.10613 -0.00015 0.00000 -0.00273 -0.00274 1.10339 D13 1.25864 -0.00051 0.00000 -0.00192 -0.00199 1.25665 D14 -2.91036 -0.00008 0.00000 -0.00168 -0.00169 -2.91205 D15 -0.89323 -0.00003 0.00000 -0.00139 -0.00140 -0.89463 D16 -0.88122 -0.00136 0.00000 -0.00472 -0.00491 -0.88613 D17 1.23296 -0.00093 0.00000 -0.00449 -0.00461 1.22835 D18 -3.03309 -0.00088 0.00000 -0.00420 -0.00432 -3.03741 D19 0.86552 0.00141 0.00000 0.00514 0.00533 0.87084 D20 -1.24753 0.00094 0.00000 0.00444 0.00456 -1.24297 D21 3.01806 0.00090 0.00000 0.00438 0.00450 3.02257 D22 -1.27237 0.00055 0.00000 0.00231 0.00239 -1.26999 D23 2.89777 0.00008 0.00000 0.00161 0.00162 2.89939 D24 0.88018 0.00005 0.00000 0.00155 0.00156 0.88174 D25 3.00947 0.00067 0.00000 0.00362 0.00371 3.01318 D26 0.89643 0.00019 0.00000 0.00292 0.00294 0.89937 D27 -1.12116 0.00016 0.00000 0.00286 0.00288 -1.11828 D28 0.00264 0.00001 0.00000 -0.00046 -0.00046 0.00218 D29 3.03706 -0.00110 0.00000 -0.00646 -0.00661 3.03045 D30 -3.03045 0.00111 0.00000 0.00574 0.00589 -3.02456 D31 0.00397 0.00001 0.00000 -0.00026 -0.00026 0.00371 D32 -2.03720 -0.00092 0.00000 -0.00401 -0.00413 -2.04133 D33 2.40285 0.00011 0.00000 -0.00067 -0.00066 2.40219 D34 -0.08141 -0.00021 0.00000 -0.00224 -0.00227 -0.08368 D35 0.99901 -0.00199 0.00000 -0.01001 -0.01028 0.98873 D36 -0.84413 -0.00096 0.00000 -0.00668 -0.00681 -0.85094 D37 2.95480 -0.00128 0.00000 -0.00825 -0.00841 2.94638 D38 -0.98751 0.00203 0.00000 0.00886 0.00912 -0.97839 D39 0.83587 0.00096 0.00000 0.00639 0.00652 0.84239 D40 -2.93503 0.00130 0.00000 0.00726 0.00742 -2.92761 D41 2.04992 0.00096 0.00000 0.00304 0.00316 2.05309 D42 -2.40988 -0.00011 0.00000 0.00057 0.00056 -2.40932 D43 0.10240 0.00022 0.00000 0.00144 0.00146 0.10387 Item Value Threshold Converged? Maximum Force 0.057204 0.000450 NO RMS Force 0.008632 0.000300 NO Maximum Displacement 0.132057 0.001800 NO RMS Displacement 0.043873 0.001200 NO Predicted change in Energy=-2.059189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394611 -0.655558 -0.217487 2 1 0 -2.074437 -1.120758 0.486979 3 1 0 -1.371887 -1.153328 -1.180838 4 6 0 -1.326193 0.789396 -0.218147 5 1 0 -1.249900 1.286371 -1.177751 6 1 0 -1.941815 1.321485 0.495938 7 6 0 1.222215 -0.745350 -0.284583 8 1 0 1.857814 -1.348089 -0.931146 9 6 0 1.299620 0.610791 -0.287818 10 1 0 1.998632 1.133442 -0.939098 11 6 0 0.197152 -1.409625 0.473523 12 1 0 0.047957 -1.111792 1.506477 13 1 0 0.046519 -2.468765 0.312071 14 6 0 0.361785 1.391179 0.468979 15 1 0 0.173741 1.117766 1.501221 16 1 0 0.316743 2.456701 0.293217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083903 0.000000 3 H 1.084590 1.810041 0.000000 4 C 1.446573 2.169276 2.168649 0.000000 5 H 2.171206 3.040634 2.442748 1.083349 0.000000 6 H 2.171890 2.445858 3.043204 1.082601 1.811412 7 C 2.619225 3.406486 2.774722 2.975608 3.322196 8 H 3.401055 4.186329 3.245188 3.900655 4.081553 9 C 2.977829 3.870766 3.323634 2.632802 2.783602 10 H 3.903247 4.868778 4.080214 3.419444 3.260874 11 C 1.892041 2.289922 2.294445 2.763092 3.476932 12 H 2.293731 2.354573 3.039628 2.911551 3.826316 13 H 2.375922 2.519160 2.443568 3.575064 4.242795 14 C 2.783036 3.499332 3.493140 1.919258 2.306563 15 H 2.925467 3.330762 3.839306 2.305180 3.038432 16 H 3.588273 4.307378 4.249308 2.395963 2.446996 6 7 8 9 10 6 H 0.000000 7 C 3.859029 0.000000 8 H 4.858021 1.088726 0.000000 9 C 3.409730 1.358352 2.136038 0.000000 10 H 4.197834 2.135667 2.485536 1.089012 0.000000 11 C 3.469098 1.437615 2.175931 2.424284 3.421697 12 H 3.301700 2.172798 3.045229 2.784501 3.850590 13 H 4.284072 2.169888 2.466230 3.378430 4.283931 14 C 2.304811 2.423417 3.420825 1.435717 2.174484 15 H 2.351100 2.785605 3.851357 2.173773 3.047234 16 H 2.535921 3.377405 4.283736 2.170492 2.469487 11 12 13 14 15 11 C 0.000000 12 H 1.085337 0.000000 13 H 1.081913 1.807756 0.000000 14 C 2.805642 2.727591 3.875975 0.000000 15 H 2.728446 2.233110 3.780670 1.084269 0.000000 16 H 3.872375 3.778676 4.932909 1.080861 1.808997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426681 0.565911 -0.252559 2 1 0 2.152938 0.984790 0.434418 3 1 0 1.410680 1.066875 -1.214388 4 6 0 1.266183 -0.871730 -0.253156 5 1 0 1.133347 -1.360076 -1.211027 6 1 0 1.864985 -1.444040 0.443925 7 6 0 -1.179936 0.822596 -0.250999 8 1 0 -1.792400 1.466493 -0.879974 9 6 0 -1.343799 -0.525832 -0.253828 10 1 0 -2.091477 -1.000974 -0.887205 11 6 0 -0.095160 1.417973 0.480798 12 1 0 0.061586 1.108274 1.509134 13 1 0 0.118509 2.465809 0.316724 14 6 0 -0.438284 -1.366606 0.477216 15 1 0 -0.206339 -1.108700 1.504506 16 1 0 -0.465938 -2.432324 0.299060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4738163 4.1390972 2.5445770 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 144.9961193219 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.000918 -0.011812 0.031918 Ang= -3.90 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) = 0.768295623374E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0036 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 0.053636652 -0.039347234 0.023773412 2 1 -0.005885356 0.000912759 -0.001254570 3 1 -0.004858846 0.001135705 -0.003406639 4 6 0.058459483 0.034294156 0.023632353 5 1 -0.005013816 -0.000650931 -0.003380456 6 1 -0.005904558 -0.000313007 -0.001206489 7 6 0.012116337 0.008577546 -0.006058095 8 1 0.000701639 -0.000022958 0.001018400 9 6 0.011095268 -0.009907670 -0.006105557 10 1 0.000712192 -0.000045129 0.001025915 11 6 -0.063422592 0.022320360 -0.019223094 12 1 0.004800337 -0.001967524 0.003959940 13 1 0.002426289 -0.002414596 0.001234008 14 6 -0.066471539 -0.016160995 -0.019130044 15 1 0.005021677 0.001480755 0.003939679 16 1 0.002586834 0.002108763 0.001181237 ------------------------------------------------------------------- Cartesian Forces: Max 0.066471539 RMS 0.020844206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052837071 RMS 0.008539348 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-02 DEPred=-2.06D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0397D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00762 0.01271 0.01913 0.02030 Eigenvalues --- 0.02145 0.03508 0.04349 0.04624 0.05085 Eigenvalues --- 0.05234 0.06245 0.06461 0.07019 0.07508 Eigenvalues --- 0.07937 0.08212 0.08501 0.08614 0.09183 Eigenvalues --- 0.10727 0.11592 0.12842 0.15867 0.15928 Eigenvalues --- 0.19710 0.20078 0.21797 0.34927 0.34960 Eigenvalues --- 0.35373 0.35457 0.35500 0.35555 0.35626 Eigenvalues --- 0.35720 0.35801 0.35921 0.36542 0.36837 Eigenvalues --- 0.50427 0.81643 RFO step: Lambda=-1.53640754D-02 EMin= 5.00875323D-03 Quartic linear search produced a step of 1.54884. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.02735828 RMS(Int)= 0.06969235 Iteration 2 RMS(Cart)= 0.04276350 RMS(Int)= 0.03884220 Iteration 3 RMS(Cart)= 0.04182430 RMS(Int)= 0.00872508 Iteration 4 RMS(Cart)= 0.01177439 RMS(Int)= 0.00163045 Iteration 5 RMS(Cart)= 0.00005409 RMS(Int)= 0.00163018 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00163018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04828 0.00248 0.00000 0.00775 0.00776 2.05604 R2 2.04958 0.00240 0.00000 0.00751 0.00752 2.05709 R3 2.73363 0.01737 0.00692 0.05195 0.06281 2.79644 R4 3.57544 -0.05179 -0.32119 -0.33745 -0.65706 2.91838 R5 2.04723 0.00234 0.00000 0.00730 0.00730 2.05453 R6 2.04582 0.00241 0.00000 0.00748 0.00748 2.05330 R7 3.62687 -0.05284 -0.33270 -0.34530 -0.67645 2.95042 R8 2.05739 -0.00018 0.00000 -0.00058 -0.00058 2.05681 R9 2.56691 -0.00656 -0.00535 -0.01634 -0.02563 2.54129 R10 2.71670 0.01242 -0.00370 0.03342 0.02786 2.74456 R11 2.05794 -0.00018 0.00000 -0.00057 -0.00057 2.05737 R12 2.71311 0.01253 -0.00325 0.03374 0.02864 2.74175 R13 2.05099 0.00257 -0.00001 0.00805 0.00804 2.05904 R14 2.04452 0.00184 -0.00001 0.00571 0.00570 2.05022 R15 2.04897 0.00251 0.00000 0.00783 0.00782 2.05679 R16 2.04253 0.00178 0.00000 0.00550 0.00550 2.04803 A1 1.97517 0.00010 0.00013 -0.00935 -0.01040 1.96477 A2 2.04729 -0.00260 -0.00603 -0.02644 -0.03548 2.01181 A3 1.69032 0.00214 -0.00631 0.03196 0.02475 1.71508 A4 2.04546 -0.00147 -0.00050 -0.01887 -0.02102 2.02444 A5 1.69497 0.00214 -0.00515 0.03234 0.02577 1.72074 A6 1.93743 0.00182 0.01994 0.01861 0.04326 1.98069 A7 2.05100 -0.00140 -0.00045 -0.01826 -0.02039 2.03061 A8 2.05301 -0.00257 -0.00627 -0.02599 -0.03534 2.01767 A9 1.93332 0.00194 0.02146 0.02005 0.04625 1.97957 A10 1.98105 0.00016 0.00014 -0.00868 -0.00972 1.97132 A11 1.68238 0.00207 -0.00570 0.03180 0.02463 1.70701 A12 1.68089 0.00206 -0.00667 0.03139 0.02386 1.70475 A13 2.11535 0.00126 0.00692 0.00761 0.01645 2.13180 A14 2.06420 0.00150 0.00737 0.00923 0.01870 2.08290 A15 2.09810 -0.00288 -0.01526 -0.01716 -0.03671 2.06139 A16 2.11432 0.00124 0.00662 0.00739 0.01590 2.13022 A17 2.09924 -0.00279 -0.01450 -0.01650 -0.03529 2.06395 A18 2.06424 0.00144 0.00696 0.00865 0.01770 2.08194 A19 1.79581 0.00179 -0.00433 0.01852 0.01377 1.80958 A20 1.69368 0.00184 -0.00308 0.03357 0.02965 1.72333 A21 1.79110 0.00243 0.00517 0.03614 0.04280 1.83389 A22 2.06360 -0.00129 0.00259 -0.01841 -0.01576 2.04785 A23 2.06340 -0.00195 -0.00116 -0.01990 -0.02296 2.04044 A24 1.97308 -0.00050 0.00012 -0.01630 -0.01795 1.95514 A25 1.78785 0.00201 -0.00223 0.02029 0.01759 1.80544 A26 1.68026 0.00185 -0.00302 0.03424 0.03038 1.71064 A27 1.78670 0.00220 0.00405 0.03409 0.03973 1.82643 A28 2.06923 -0.00122 0.00261 -0.01782 -0.01527 2.05396 A29 2.06843 -0.00194 -0.00184 -0.01969 -0.02352 2.04491 A30 1.97814 -0.00043 0.00006 -0.01516 -0.01686 1.96128 D1 -2.44571 0.00558 0.00944 0.08154 0.09078 -2.35494 D2 0.02010 -0.00002 -0.00036 -0.00040 -0.00075 0.01934 D3 1.92843 0.00244 0.00229 0.03808 0.03961 1.96804 D4 -0.00693 0.00005 0.00045 0.00106 0.00152 -0.00540 D5 2.45889 -0.00555 -0.00935 -0.08088 -0.09001 2.36888 D6 -1.91597 -0.00309 -0.00670 -0.04240 -0.04965 -1.96561 D7 1.91768 0.00315 0.00729 0.04379 0.05165 1.96933 D8 -1.89969 -0.00244 -0.00251 -0.03815 -0.03988 -1.93957 D9 0.00864 0.00001 0.00014 0.00033 0.00048 0.00912 D10 -3.02852 0.00010 -0.00517 0.00996 0.00384 -3.02468 D11 -0.91404 -0.00014 -0.00470 0.00709 0.00180 -0.91224 D12 1.10339 0.00049 -0.00425 0.00907 0.00441 1.10779 D13 1.25665 -0.00083 -0.00309 0.00731 0.00394 1.26059 D14 -2.91205 -0.00106 -0.00262 0.00444 0.00190 -2.91015 D15 -0.89463 -0.00043 -0.00217 0.00642 0.00451 -0.89012 D16 -0.88613 -0.00102 -0.00761 0.00413 -0.00511 -0.89124 D17 1.22835 -0.00126 -0.00714 0.00126 -0.00715 1.22120 D18 -3.03741 -0.00062 -0.00669 0.00323 -0.00454 -3.04195 D19 0.87084 0.00108 0.00825 -0.00444 0.00548 0.87632 D20 -1.24297 0.00124 0.00706 -0.00201 0.00628 -1.23669 D21 3.02257 0.00065 0.00697 -0.00398 0.00411 3.02668 D22 -1.26999 0.00086 0.00370 -0.00789 -0.00388 -1.27387 D23 2.89939 0.00102 0.00251 -0.00545 -0.00308 2.89631 D24 0.88174 0.00043 0.00242 -0.00743 -0.00525 0.87649 D25 3.01318 -0.00002 0.00574 -0.00999 -0.00323 3.00995 D26 0.89937 0.00014 0.00455 -0.00755 -0.00243 0.89694 D27 -1.11828 -0.00045 0.00446 -0.00952 -0.00460 -1.12288 D28 0.00218 -0.00004 -0.00071 0.00009 -0.00060 0.00158 D29 3.03045 -0.00115 -0.01024 -0.00424 -0.01581 3.01464 D30 -3.02456 0.00105 0.00912 0.00276 0.01325 -3.01131 D31 0.00371 -0.00005 -0.00041 -0.00157 -0.00196 0.00175 D32 -2.04133 -0.00125 -0.00640 -0.02819 -0.03555 -2.07688 D33 2.40219 -0.00407 -0.00102 -0.07283 -0.07332 2.32887 D34 -0.08368 0.00202 -0.00351 0.01933 0.01513 -0.06854 D35 0.98873 -0.00232 -0.01591 -0.03083 -0.04901 0.93972 D36 -0.85094 -0.00514 -0.01054 -0.07546 -0.08678 -0.93772 D37 2.94638 0.00095 -0.01303 0.01670 0.00167 2.94806 D38 -0.97839 0.00218 0.01412 0.03149 0.04794 -0.93045 D39 0.84239 0.00518 0.01010 0.07845 0.08931 0.93170 D40 -2.92761 -0.00098 0.01150 -0.01499 -0.00145 -2.92906 D41 2.05309 0.00110 0.00490 0.02725 0.03317 2.08625 D42 -2.40932 0.00410 0.00087 0.07421 0.07454 -2.33478 D43 0.10387 -0.00206 0.00227 -0.01923 -0.01623 0.08764 Item Value Threshold Converged? Maximum Force 0.052837 0.000450 NO RMS Force 0.008539 0.000300 NO Maximum Displacement 0.380602 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-7.388685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198036 -0.680806 -0.147691 2 1 0 -1.927068 -1.109639 0.536689 3 1 0 -1.212325 -1.157786 -1.126091 4 6 0 -1.124787 0.797192 -0.147758 5 1 0 -1.086361 1.278317 -1.121962 6 1 0 -1.791387 1.300391 0.547258 7 6 0 1.152334 -0.736191 -0.315136 8 1 0 1.799690 -1.353428 -0.935302 9 6 0 1.226949 0.606526 -0.317938 10 1 0 1.938365 1.144357 -0.942374 11 6 0 0.066957 -1.359669 0.421457 12 1 0 -0.052282 -1.081039 1.468054 13 1 0 -0.087359 -2.421836 0.263144 14 6 0 0.221438 1.351846 0.415868 15 1 0 0.065097 1.095302 1.461992 16 1 0 0.172113 2.420330 0.241329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088007 0.000000 3 H 1.088568 1.810528 0.000000 4 C 1.479812 2.179019 2.187861 0.000000 5 H 2.190853 3.026589 2.439360 1.087212 0.000000 6 H 2.181779 2.413869 3.029528 1.086559 1.812137 7 C 2.356978 3.216797 2.535153 2.750374 3.117846 8 H 3.171610 4.014338 3.024385 3.714560 3.910270 9 C 2.750775 3.690993 3.117044 2.365582 2.539520 10 H 3.714802 4.712716 3.906464 3.183526 3.033012 11 C 1.544342 2.012940 2.017975 2.529092 3.266689 12 H 2.020785 2.093581 2.842741 2.699790 3.652952 13 H 2.105606 2.276228 2.189371 3.406940 4.075249 14 C 2.542476 3.269493 3.275907 1.561294 2.020066 15 H 2.709455 3.112342 3.661473 2.023855 2.834813 16 H 3.412578 4.117581 4.073010 2.113744 2.178649 6 7 8 9 10 6 H 0.000000 7 C 3.681967 0.000000 8 H 4.704951 1.088419 0.000000 9 C 3.215644 1.344791 2.133211 0.000000 10 H 4.019253 2.132542 2.501641 1.088713 0.000000 11 C 3.247335 1.452356 2.200727 2.399628 3.410624 12 H 3.089265 2.179400 3.046328 2.770212 3.837346 13 H 4.103585 2.170863 2.477645 3.352020 4.274876 14 C 2.017765 2.400174 3.411018 1.450871 2.199025 15 H 2.079743 2.773921 3.840847 2.181044 3.048363 16 H 2.281049 3.351732 4.274893 2.171484 2.479699 11 12 13 14 15 11 C 0.000000 12 H 1.089595 0.000000 13 H 1.084931 1.802991 0.000000 14 C 2.715918 2.664761 3.789375 0.000000 15 H 2.666383 2.179513 3.718971 1.088408 0.000000 16 H 3.785749 3.716826 4.849162 1.083768 1.804763 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 0.764337 -1.117138 -0.284992 2 1 0 1.246550 -1.891523 0.307932 3 1 0 1.238159 -0.977751 -1.255066 4 6 0 -0.715095 -1.150660 -0.284686 5 1 0 -1.200671 -1.028343 -1.249717 6 1 0 -1.166955 -1.931409 0.321007 7 6 0 0.650040 1.233981 -0.164490 8 1 0 1.217251 1.994736 -0.697578 9 6 0 -0.694568 1.211851 -0.165950 10 1 0 -1.284049 1.953668 -0.702155 11 6 0 1.352179 0.114434 0.437966 12 1 0 1.086000 -0.151221 1.460606 13 1 0 2.422212 0.057183 0.268179 14 6 0 -1.363430 0.073498 0.435549 15 1 0 -1.093155 -0.190432 1.456297 16 1 0 -2.426121 -0.030709 0.250120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0442412 4.7019832 2.8734666 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 149.6062686077 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752806 -0.032132 -0.029462 0.656798 Ang= -82.33 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) = 0.424171533517E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0020 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 -0.009647978 -0.026687225 -0.002424425 2 1 -0.025369788 0.004284192 -0.003780462 3 1 -0.019946453 0.005280533 -0.016522319 4 6 0.000749505 0.030767679 0.000256287 5 1 -0.020942769 -0.003310185 -0.016691894 6 1 -0.025966092 -0.001707865 -0.003610306 7 6 0.037047364 0.004347373 -0.011708148 8 1 0.000961406 -0.000631675 0.003447108 9 6 0.036423637 -0.008221073 -0.011972963 10 1 0.001077921 0.000554843 0.003473439 11 6 -0.013964289 -0.003546986 0.008181651 12 1 0.018693041 -0.007750700 0.018173028 13 1 0.010246618 -0.012874303 0.004897910 14 6 -0.020782925 0.001741599 0.005190379 15 1 0.019788884 0.005968461 0.018273698 16 1 0.011631917 0.011785332 0.004817017 ------------------------------------------------------------------- Cartesian Forces: Max 0.037047364 RMS 0.014771969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058237765 RMS 0.013435148 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.44D-02 DEPred=-7.39D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 9.88D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00843 0.01194 0.01908 0.01991 0.02148 Eigenvalues --- 0.03504 0.04049 0.04784 0.04838 0.05327 Eigenvalues --- 0.06007 0.06338 0.07189 0.07295 0.07888 Eigenvalues --- 0.08011 0.08673 0.08748 0.08796 0.09252 Eigenvalues --- 0.11021 0.12022 0.15814 0.15898 0.18761 Eigenvalues --- 0.19549 0.19902 0.23365 0.34927 0.34961 Eigenvalues --- 0.35378 0.35459 0.35505 0.35563 0.35644 Eigenvalues --- 0.35714 0.35744 0.35857 0.36349 0.36444 Eigenvalues --- 0.50424 0.80648 RFO step: Lambda=-1.98871891D-02 EMin= 8.43041336D-03 Quartic linear search produced a step of -0.21459. Iteration 1 RMS(Cart)= 0.04614938 RMS(Int)= 0.00110756 Iteration 2 RMS(Cart)= 0.00087026 RMS(Int)= 0.00072448 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00072448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 0.01293 -0.00166 0.01467 0.01300 2.06904 R2 2.05709 0.01280 -0.00161 0.01480 0.01319 2.07028 R3 2.79644 0.03260 -0.01348 0.00322 -0.01110 2.78534 R4 2.91838 0.05824 0.14100 -0.05049 0.09019 3.00857 R5 2.05453 0.01275 -0.00157 0.01493 0.01336 2.06790 R6 2.05330 0.01283 -0.00161 0.01473 0.01313 2.06643 R7 2.95042 0.05147 0.14516 -0.08243 0.06239 3.01281 R8 2.05681 -0.00103 0.00012 -0.00127 -0.00115 2.05567 R9 2.54129 0.00503 0.00550 0.01491 0.02125 2.56254 R10 2.74456 0.03642 -0.00598 0.00563 0.00002 2.74457 R11 2.05737 -0.00101 0.00012 -0.00125 -0.00113 2.05624 R12 2.74175 0.03675 -0.00615 0.00647 0.00075 2.74250 R13 2.05904 0.01343 -0.00173 0.01531 0.01359 2.07262 R14 2.05022 0.01043 -0.00122 0.01247 0.01125 2.06147 R15 2.05679 0.01331 -0.00168 0.01533 0.01365 2.07044 R16 2.04803 0.01031 -0.00118 0.01250 0.01132 2.05934 A1 1.96477 -0.00170 0.00223 -0.01695 -0.01717 1.94760 A2 2.01181 -0.00578 0.00761 -0.02971 -0.02198 1.98983 A3 1.71508 0.01526 -0.00531 0.05326 0.04825 1.76332 A4 2.02444 -0.00847 0.00451 -0.03509 -0.03076 1.99368 A5 1.72074 0.01600 -0.00553 0.05381 0.04878 1.76951 A6 1.98069 -0.00847 -0.00928 0.00435 -0.00597 1.97473 A7 2.03061 -0.00874 0.00438 -0.03576 -0.03170 1.99891 A8 2.01767 -0.00581 0.00758 -0.03130 -0.02379 1.99388 A9 1.97957 -0.00794 -0.00992 0.00718 -0.00376 1.97581 A10 1.97132 -0.00129 0.00209 -0.01671 -0.01737 1.95396 A11 1.70701 0.01617 -0.00529 0.05597 0.05122 1.75823 A12 1.70475 0.01506 -0.00512 0.05430 0.04956 1.75430 A13 2.13180 0.00176 -0.00353 0.00796 0.00415 2.13595 A14 2.08290 -0.00004 -0.00401 -0.00013 -0.00445 2.07845 A15 2.06139 -0.00169 0.00788 -0.00895 -0.00046 2.06093 A16 2.13022 0.00175 -0.00341 0.00740 0.00368 2.13389 A17 2.06395 -0.00142 0.00757 -0.00736 0.00089 2.06484 A18 2.08194 -0.00031 -0.00380 -0.00107 -0.00520 2.07674 A19 1.80958 0.01273 -0.00296 0.02973 0.02678 1.83637 A20 1.72333 0.01048 -0.00636 0.04664 0.04088 1.76421 A21 1.83389 0.00396 -0.00918 0.04034 0.03117 1.86506 A22 2.04785 -0.01072 0.00338 -0.03529 -0.03339 2.01446 A23 2.04044 -0.00651 0.00493 -0.02550 -0.02148 2.01896 A24 1.95514 -0.00204 0.00385 -0.02121 -0.01909 1.93605 A25 1.80544 0.01404 -0.00377 0.03538 0.03170 1.83714 A26 1.71064 0.01087 -0.00652 0.04951 0.04362 1.75426 A27 1.82643 0.00289 -0.00853 0.03928 0.03084 1.85727 A28 2.05396 -0.01082 0.00328 -0.03580 -0.03431 2.01966 A29 2.04491 -0.00653 0.00505 -0.02759 -0.02373 2.02118 A30 1.96128 -0.00176 0.00362 -0.02115 -0.01950 1.94178 D1 -2.35494 0.01940 -0.01948 0.10506 0.08470 -2.27023 D2 0.01934 -0.00027 0.00016 -0.00330 -0.00307 0.01627 D3 1.96804 0.00987 -0.00850 0.05106 0.04234 2.01038 D4 -0.00540 0.00035 -0.00033 0.00367 0.00328 -0.00212 D5 2.36888 -0.01932 0.01932 -0.10468 -0.08449 2.28438 D6 -1.96561 -0.00918 0.01065 -0.05033 -0.03908 -2.00470 D7 1.96933 0.00938 -0.01108 0.05309 0.04139 2.01072 D8 -1.93957 -0.01029 0.00856 -0.05527 -0.04639 -1.98596 D9 0.00912 -0.00015 -0.00010 -0.00091 -0.00098 0.00815 D10 -3.02468 0.00406 -0.00082 0.01979 0.01962 -3.00507 D11 -0.91224 0.00058 -0.00039 0.00894 0.00918 -0.90306 D12 1.10779 0.00348 -0.00095 0.01559 0.01519 1.12298 D13 1.26059 -0.00137 -0.00085 0.01271 0.01146 1.27205 D14 -2.91015 -0.00485 -0.00041 0.00186 0.00102 -2.90913 D15 -0.89012 -0.00195 -0.00097 0.00851 0.00703 -0.88309 D16 -0.89124 0.00271 0.00110 0.01897 0.02046 -0.87078 D17 1.22120 -0.00076 0.00153 0.00813 0.01002 1.23122 D18 -3.04195 0.00213 0.00097 0.01478 0.01603 -3.02592 D19 0.87632 -0.00268 -0.00118 -0.01734 -0.01880 0.85752 D20 -1.23669 0.00065 -0.00135 -0.00784 -0.00957 -1.24626 D21 3.02668 -0.00216 -0.00088 -0.01399 -0.01509 3.01159 D22 -1.27387 0.00134 0.00083 -0.01242 -0.01110 -1.28497 D23 2.89631 0.00467 0.00066 -0.00292 -0.00187 2.89444 D24 0.87649 0.00186 0.00113 -0.00907 -0.00739 0.86910 D25 3.00995 -0.00393 0.00069 -0.01851 -0.01842 2.99153 D26 0.89694 -0.00060 0.00052 -0.00901 -0.00918 0.88775 D27 -1.12288 -0.00342 0.00099 -0.01516 -0.01470 -1.13758 D28 0.00158 -0.00040 0.00013 -0.00239 -0.00224 -0.00066 D29 3.01464 -0.00020 0.00339 -0.01184 -0.00824 3.00640 D30 -3.01131 -0.00062 -0.00284 0.00779 0.00478 -3.00652 D31 0.00175 -0.00042 0.00042 -0.00167 -0.00121 0.00053 D32 -2.07688 -0.00021 0.00763 -0.02305 -0.01541 -2.09229 D33 2.32887 -0.01618 0.01573 -0.08268 -0.06615 2.26272 D34 -0.06854 0.00995 -0.00325 0.03372 0.02987 -0.03867 D35 0.93972 0.00015 0.01052 -0.03229 -0.02155 0.91816 D36 -0.93772 -0.01583 0.01862 -0.09193 -0.07229 -1.01001 D37 2.94806 0.01031 -0.00036 0.02448 0.02373 2.97178 D38 -0.93045 -0.00125 -0.01029 0.02664 0.01620 -0.91425 D39 0.93170 0.01609 -0.01916 0.09343 0.07314 1.00485 D40 -2.92906 -0.01100 0.00031 -0.03173 -0.03091 -2.95997 D41 2.08625 -0.00090 -0.00712 0.01811 0.01105 2.09731 D42 -2.33478 0.01644 -0.01600 0.08490 0.06800 -2.26678 D43 0.08764 -0.01065 0.00348 -0.04026 -0.03605 0.05159 Item Value Threshold Converged? Maximum Force 0.058238 0.000450 NO RMS Force 0.013435 0.000300 NO Maximum Displacement 0.165407 0.001800 NO RMS Displacement 0.046366 0.001200 NO Predicted change in Energy=-1.502119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233024 -0.673597 -0.152412 2 1 0 -1.993218 -1.080482 0.522370 3 1 0 -1.299816 -1.119761 -1.150759 4 6 0 -1.156369 0.798347 -0.151567 5 1 0 -1.173890 1.254740 -1.145980 6 1 0 -1.856747 1.284001 0.533536 7 6 0 1.181806 -0.744557 -0.298515 8 1 0 1.837673 -1.364357 -0.905988 9 6 0 1.253544 0.609574 -0.302222 10 1 0 1.972444 1.151477 -0.913384 11 6 0 0.081828 -1.368982 0.415283 12 1 0 0.009477 -1.118688 1.480673 13 1 0 -0.034897 -2.442189 0.258353 14 6 0 0.229551 1.354908 0.406365 15 1 0 0.123877 1.122526 1.471840 16 1 0 0.221100 2.430905 0.233946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094888 0.000000 3 H 1.095545 1.811549 0.000000 4 C 1.473940 2.164373 2.167510 0.000000 5 H 2.170060 2.984619 2.377842 1.094284 0.000000 6 H 2.166044 2.368445 2.987489 1.093506 1.813263 7 C 2.420287 3.296586 2.650574 2.805212 3.203856 8 H 3.236388 4.098356 3.156513 3.769712 3.998347 9 C 2.802141 3.752027 3.198478 2.421986 2.649643 10 H 3.766298 4.771741 3.990307 3.239527 3.156610 11 C 1.592066 2.097741 2.103221 2.559642 3.301256 12 H 2.099734 2.220494 2.939164 2.774604 3.732670 13 H 2.175351 2.399786 2.309639 3.453522 4.115427 14 C 2.562458 3.299286 3.299634 1.594309 2.095103 15 H 2.775867 3.199505 3.732664 2.092743 2.924835 16 H 3.449882 4.161278 4.103391 2.170550 2.287697 6 7 8 9 10 6 H 0.000000 7 C 3.747021 0.000000 8 H 4.768099 1.087813 0.000000 9 C 3.290480 1.356035 2.145261 0.000000 10 H 4.095588 2.144323 2.519453 1.088115 0.000000 11 C 3.287914 1.452365 2.197446 2.408820 3.419430 12 H 3.186342 2.163293 3.016423 2.777284 3.839062 13 H 4.156844 2.161579 2.454370 3.359700 4.279816 14 C 2.091373 2.410684 3.420925 1.451268 2.195631 15 H 2.197580 2.781973 3.843924 2.164847 3.017836 16 H 2.392194 3.360064 4.279810 2.161172 2.453672 11 12 13 14 15 11 C 0.000000 12 H 1.096785 0.000000 13 H 1.090883 1.802135 0.000000 14 C 2.727907 2.705780 3.809171 0.000000 15 H 2.706602 2.244149 3.768946 1.095630 0.000000 16 H 3.806760 3.768119 4.879875 1.089757 1.803799 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 0.732190 -1.177882 -0.263757 2 1 0 1.177144 -1.977556 0.337341 3 1 0 1.179093 -1.128237 -1.262773 4 6 0 -0.741738 -1.173746 -0.259560 5 1 0 -1.198711 -1.119632 -1.252387 6 1 0 -1.191158 -1.958578 0.355107 7 6 0 0.684571 1.240525 -0.181126 8 1 0 1.270310 1.980333 -0.722357 9 6 0 -0.671454 1.245965 -0.181613 10 1 0 -1.249116 1.991968 -0.723629 11 6 0 1.363513 0.109952 0.427322 12 1 0 1.119188 -0.074794 1.480465 13 1 0 2.440832 0.061200 0.262904 14 6 0 -1.364355 0.124432 0.425207 15 1 0 -1.124952 -0.069845 1.476563 16 1 0 -2.438991 0.079667 0.249926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8273900 4.6833500 2.7915714 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 148.4498013095 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.012163 -0.000664 0.011492 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222011335025E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0010 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 0.010581266 -0.041344594 0.006610505 2 1 -0.014128316 0.002353508 -0.003982238 3 1 -0.012223940 0.003082176 -0.007465121 4 6 0.016553360 0.040024351 0.006618961 5 1 -0.013568906 -0.001959207 -0.008281493 6 1 -0.015522862 -0.000851669 -0.003884909 7 6 0.029142052 0.019702756 -0.013519263 8 1 0.001393834 0.000345793 0.003626903 9 6 0.027951792 -0.022754604 -0.013821095 10 1 0.001364846 -0.000445590 0.003597087 11 6 -0.033549682 0.002620470 0.002207888 12 1 0.011749480 -0.006086863 0.009567159 13 1 0.005185483 -0.006346113 0.003027070 14 6 -0.034593915 0.000117756 0.002081245 15 1 0.013210937 0.005040730 0.010342065 16 1 0.006454569 0.006501101 0.003275235 ------------------------------------------------------------------- Cartesian Forces: Max 0.041344594 RMS 0.014970275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035564242 RMS 0.008231245 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.02D-02 DEPred=-1.50D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8921D-01 Trust test= 1.35D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00826 0.01132 0.01903 0.01983 0.02153 Eigenvalues --- 0.03446 0.03804 0.04399 0.04650 0.05093 Eigenvalues --- 0.05635 0.06334 0.06417 0.07147 0.07362 Eigenvalues --- 0.08047 0.08385 0.08639 0.09051 0.09285 Eigenvalues --- 0.11256 0.12145 0.15797 0.15887 0.19549 Eigenvalues --- 0.20054 0.21259 0.29910 0.34900 0.34949 Eigenvalues --- 0.35358 0.35400 0.35472 0.35543 0.35569 Eigenvalues --- 0.35653 0.35746 0.35867 0.36472 0.39931 Eigenvalues --- 0.48402 0.55121 RFO step: Lambda=-2.14570576D-02 EMin= 8.25651235D-03 Quartic linear search produced a step of 1.02555. Iteration 1 RMS(Cart)= 0.07397492 RMS(Int)= 0.00681756 Iteration 2 RMS(Cart)= 0.00478126 RMS(Int)= 0.00491950 Iteration 3 RMS(Cart)= 0.00003662 RMS(Int)= 0.00491942 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00491942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06904 0.00648 0.01334 0.01342 0.02676 2.09579 R2 2.07028 0.00629 0.01352 0.01312 0.02665 2.09693 R3 2.78534 0.03556 -0.01138 0.06955 0.05718 2.84252 R4 3.00857 0.01278 0.09249 -0.16343 -0.07128 2.93729 R5 2.06790 0.00693 0.01371 0.01675 0.03045 2.09835 R6 2.06643 0.00713 0.01346 0.01720 0.03066 2.09709 R7 3.01281 0.01413 0.06398 -0.11103 -0.04749 2.96532 R8 2.05567 -0.00138 -0.00118 -0.00566 -0.00683 2.04883 R9 2.56254 -0.00983 0.02179 -0.02163 0.00115 2.56369 R10 2.74457 0.03219 0.00002 0.04548 0.04605 2.79062 R11 2.05624 -0.00134 -0.00116 -0.00548 -0.00664 2.04960 R12 2.74250 0.03273 0.00077 0.04576 0.04691 2.78941 R13 2.07262 0.00713 0.01393 0.01606 0.02999 2.10262 R14 2.06147 0.00525 0.01154 0.01210 0.02363 2.08510 R15 2.07044 0.00771 0.01400 0.01946 0.03346 2.10390 R16 2.05934 0.00585 0.01161 0.01556 0.02716 2.08651 A1 1.94760 -0.00254 -0.01761 -0.03063 -0.06378 1.88382 A2 1.98983 -0.00297 -0.02255 -0.02831 -0.05367 1.93616 A3 1.76332 0.00880 0.04948 0.05714 0.10710 1.87043 A4 1.99368 -0.00475 -0.03154 -0.03624 -0.07102 1.92266 A5 1.76951 0.00895 0.05002 0.05201 0.10279 1.87230 A6 1.97473 -0.00470 -0.00612 0.00700 0.00013 1.97485 A7 1.99891 -0.00506 -0.03251 -0.04360 -0.08025 1.91866 A8 1.99388 -0.00321 -0.02440 -0.03394 -0.06200 1.93188 A9 1.97581 -0.00541 -0.00386 0.00191 -0.00222 1.97359 A10 1.95396 -0.00253 -0.01781 -0.03338 -0.07107 1.88289 A11 1.75823 0.00988 0.05253 0.06555 0.11875 1.87698 A12 1.75430 0.00956 0.05082 0.07128 0.12239 1.87669 A13 2.13595 0.00018 0.00426 0.00262 0.00740 2.14335 A14 2.07845 0.00026 -0.00457 0.00313 -0.00095 2.07750 A15 2.06093 -0.00036 -0.00047 -0.00424 -0.00574 2.05519 A16 2.13389 0.00036 0.00377 0.00526 0.00964 2.14353 A17 2.06484 -0.00075 0.00091 -0.01032 -0.01059 2.05425 A18 2.07674 0.00046 -0.00533 0.00612 0.00136 2.07810 A19 1.83637 0.00802 0.02747 0.04424 0.07045 1.90682 A20 1.76421 0.00683 0.04192 0.05481 0.09951 1.86372 A21 1.86506 0.00155 0.03197 0.03412 0.06717 1.93223 A22 2.01446 -0.00732 -0.03424 -0.04645 -0.08972 1.92474 A23 2.01896 -0.00376 -0.02203 -0.02874 -0.05788 1.96108 A24 1.93605 -0.00203 -0.01957 -0.03066 -0.06344 1.87261 A25 1.83714 0.00795 0.03251 0.03577 0.06693 1.90407 A26 1.75426 0.00746 0.04474 0.06634 0.11403 1.86829 A27 1.85727 0.00206 0.03163 0.05021 0.08290 1.94017 A28 2.01966 -0.00760 -0.03518 -0.05367 -0.09923 1.92043 A29 2.02118 -0.00395 -0.02434 -0.03122 -0.06397 1.95721 A30 1.94178 -0.00214 -0.01999 -0.03343 -0.07036 1.87142 D1 -2.27023 0.01158 0.08687 0.11701 0.19629 -2.07394 D2 0.01627 -0.00039 -0.00315 -0.00957 -0.01184 0.00443 D3 2.01038 0.00603 0.04342 0.06062 0.10098 2.11136 D4 -0.00212 0.00048 0.00336 0.01050 0.01297 0.01085 D5 2.28438 -0.01150 -0.08665 -0.11608 -0.19516 2.08922 D6 -2.00470 -0.00507 -0.04008 -0.04589 -0.08234 -2.08704 D7 2.01072 0.00550 0.04244 0.05783 0.09571 2.10643 D8 -1.98596 -0.00647 -0.04757 -0.06876 -0.11242 -2.09838 D9 0.00815 -0.00005 -0.00100 0.00143 0.00040 0.00855 D10 -3.00507 0.00237 0.02012 0.01872 0.04061 -2.96446 D11 -0.90306 0.00032 0.00941 0.00805 0.02012 -0.88294 D12 1.12298 0.00160 0.01558 0.01035 0.02711 1.15009 D13 1.27205 -0.00043 0.01175 0.01744 0.02741 1.29946 D14 -2.90913 -0.00248 0.00105 0.00678 0.00692 -2.90221 D15 -0.88309 -0.00121 0.00721 0.00907 0.01391 -0.86918 D16 -0.87078 0.00199 0.02098 0.02425 0.04612 -0.82466 D17 1.23122 -0.00006 0.01028 0.01359 0.02564 1.25686 D18 -3.02592 0.00122 0.01644 0.01589 0.03262 -2.99330 D19 0.85752 -0.00196 -0.01929 -0.02678 -0.04705 0.81047 D20 -1.24626 0.00025 -0.00982 -0.00933 -0.02077 -1.26703 D21 3.01159 -0.00124 -0.01547 -0.01792 -0.03391 2.97768 D22 -1.28497 0.00058 -0.01139 -0.01692 -0.02609 -1.31106 D23 2.89444 0.00278 -0.00192 0.00053 0.00019 2.89463 D24 0.86910 0.00129 -0.00757 -0.00807 -0.01295 0.85615 D25 2.99153 -0.00247 -0.01889 -0.02185 -0.04307 2.94847 D26 0.88775 -0.00026 -0.00942 -0.00440 -0.01678 0.87097 D27 -1.13758 -0.00175 -0.01507 -0.01300 -0.02993 -1.16751 D28 -0.00066 0.00005 -0.00230 0.00467 0.00236 0.00170 D29 3.00640 0.00078 -0.00845 0.01426 0.00597 3.01237 D30 -3.00652 -0.00064 0.00490 -0.00847 -0.00377 -3.01030 D31 0.00053 0.00009 -0.00125 0.00112 -0.00016 0.00037 D32 -2.09229 -0.00044 -0.01581 -0.04313 -0.05982 -2.15211 D33 2.26272 -0.01011 -0.06784 -0.11421 -0.17496 2.08776 D34 -0.03867 0.00488 0.03064 0.01351 0.03817 -0.00050 D35 0.91816 0.00022 -0.02210 -0.03045 -0.05324 0.86493 D36 -1.01001 -0.00945 -0.07414 -0.10153 -0.16838 -1.17839 D37 2.97178 0.00554 0.02434 0.02620 0.04476 3.01654 D38 -0.91425 -0.00025 0.01661 0.04151 0.05889 -0.85537 D39 1.00485 0.01007 0.07501 0.11826 0.18452 1.18937 D40 -2.95997 -0.00605 -0.03170 -0.02798 -0.05254 -3.01251 D41 2.09731 0.00046 0.01134 0.05077 0.06306 2.16037 D42 -2.26678 0.01077 0.06974 0.12752 0.18869 -2.07808 D43 0.05159 -0.00535 -0.03697 -0.01872 -0.04837 0.00323 Item Value Threshold Converged? Maximum Force 0.035564 0.000450 NO RMS Force 0.008231 0.000300 NO Maximum Displacement 0.287348 0.001800 NO RMS Displacement 0.074703 0.001200 NO Predicted change in Energy=-1.732835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247006 -0.689044 -0.136390 2 1 0 -2.077763 -1.044355 0.506712 3 1 0 -1.427705 -1.062662 -1.165503 4 6 0 -1.171792 0.813274 -0.136017 5 1 0 -1.325948 1.200243 -1.165325 6 1 0 -1.962093 1.245224 0.512326 7 6 0 1.220096 -0.744822 -0.280449 8 1 0 1.907341 -1.373268 -0.835636 9 6 0 1.296699 0.609654 -0.283487 10 1 0 2.049533 1.154546 -0.842674 11 6 0 0.053830 -1.366157 0.378723 12 1 0 0.093479 -1.192037 1.476956 13 1 0 0.014494 -2.457487 0.220873 14 6 0 0.208179 1.359928 0.373067 15 1 0 0.239534 1.192894 1.473355 16 1 0 0.292460 2.447935 0.205005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109047 0.000000 3 H 1.109646 1.794217 0.000000 4 C 1.504199 2.164410 2.155103 0.000000 5 H 2.152752 2.898130 2.265192 1.110398 0.000000 6 H 2.161845 2.292506 2.902933 1.109732 1.794775 7 C 2.471934 3.403706 2.809839 2.858261 3.323948 8 H 3.302577 4.217954 3.365683 3.840768 4.145578 9 C 2.859840 3.840202 3.316168 2.481261 2.829260 10 H 3.842503 4.867297 4.136595 3.315534 3.391175 11 C 1.554348 2.159542 2.161408 2.552846 3.297617 12 H 2.157032 2.382745 3.051774 2.867728 3.836590 13 H 2.201457 2.540903 2.438752 3.497503 4.134891 14 C 2.564253 3.320236 3.303370 1.569177 2.178461 15 H 2.888385 3.362967 3.851076 2.173943 3.068130 16 H 3.511002 4.231439 4.142650 2.220911 2.460444 6 7 8 9 10 6 H 0.000000 7 C 3.836027 0.000000 8 H 4.862717 1.084197 0.000000 9 C 3.414233 1.356644 2.147029 0.000000 10 H 4.235256 2.147478 2.531820 1.084600 0.000000 11 C 3.301682 1.476733 2.215902 2.426329 3.439271 12 H 3.331085 2.134886 2.944660 2.791592 3.835790 13 H 4.207364 2.153606 2.423760 3.362407 4.280105 14 C 2.177758 2.425084 3.437801 1.476093 2.216031 15 H 2.402805 2.791429 3.833824 2.131727 2.939653 16 H 2.573707 3.360040 4.276957 2.150905 2.420287 11 12 13 14 15 11 C 0.000000 12 H 1.112657 0.000000 13 H 1.103388 1.784754 0.000000 14 C 2.730457 2.782850 3.825355 0.000000 15 H 2.789525 2.389402 3.865830 1.113337 0.000000 16 H 3.825496 3.860938 4.913317 1.104131 1.785116 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 0.955431 -1.040995 -0.222332 2 1 0 1.501008 -1.811647 0.359412 3 1 0 1.346501 -1.056217 -1.260670 4 6 0 -0.523772 -1.314074 -0.221413 5 1 0 -0.878940 -1.478718 -1.260514 6 1 0 -0.753515 -2.227181 0.365920 7 6 0 0.440412 1.376408 -0.185250 8 1 0 0.886336 2.228060 -0.686571 9 6 0 -0.895292 1.138976 -0.187143 10 1 0 -1.606286 1.784300 -0.691526 11 6 0 1.322230 0.340281 0.388841 12 1 0 1.158672 0.259600 1.486450 13 1 0 2.391098 0.564847 0.232138 14 6 0 -1.366108 -0.137450 0.385499 15 1 0 -1.195751 -0.147747 1.485677 16 1 0 -2.446528 -0.294173 0.220467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066550 4.6483438 2.7035180 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 147.3746312901 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995757 0.009118 0.001583 -0.091555 Ang= 10.56 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) = 0.311173554562E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0001 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 0.000765748 -0.023454725 0.001716074 2 1 -0.001166021 0.000423224 -0.003168727 3 1 -0.002697353 0.000103069 0.001268928 4 6 0.007806996 0.025979014 0.003650824 5 1 -0.001565190 0.000578550 0.002385271 6 1 0.000414664 0.000126316 -0.003166708 7 6 0.012078393 0.023134370 -0.011411926 8 1 0.001530182 -0.000388032 0.003908656 9 6 0.008749892 -0.024681944 -0.011732508 10 1 0.001462341 0.000105192 0.004042737 11 6 -0.011574051 -0.005111791 0.006742691 12 1 0.002344193 -0.003351949 0.000751552 13 1 -0.000814625 -0.000054936 0.000353336 14 6 -0.016557808 0.004406139 0.004735086 15 1 0.001431674 0.002986257 -0.000225097 16 1 -0.002209035 -0.000798756 0.000149812 ------------------------------------------------------------------- Cartesian Forces: Max 0.025979014 RMS 0.008623122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022626932 RMS 0.004056322 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.91D-02 DEPred=-1.73D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 1.4270D+00 2.0358D+00 Trust test= 1.10D+00 RLast= 6.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00816 0.01013 0.01831 0.01944 0.02151 Eigenvalues --- 0.03288 0.03589 0.04215 0.04427 0.05255 Eigenvalues --- 0.05417 0.05856 0.06113 0.06561 0.07761 Eigenvalues --- 0.08622 0.08822 0.09007 0.09854 0.09878 Eigenvalues --- 0.11860 0.12427 0.15808 0.15912 0.19483 Eigenvalues --- 0.20294 0.21297 0.29196 0.34574 0.34944 Eigenvalues --- 0.35101 0.35402 0.35468 0.35528 0.35578 Eigenvalues --- 0.35659 0.35758 0.35869 0.36549 0.40180 Eigenvalues --- 0.43095 0.54689 RFO step: Lambda=-4.85369446D-03 EMin= 8.15552309D-03 Quartic linear search produced a step of 0.24699. Iteration 1 RMS(Cart)= 0.04086542 RMS(Int)= 0.00157151 Iteration 2 RMS(Cart)= 0.00108407 RMS(Int)= 0.00118235 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00118235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09579 -0.00110 0.00661 -0.00436 0.00224 2.09804 R2 2.09693 -0.00077 0.00658 -0.00305 0.00353 2.10046 R3 2.84252 0.02263 0.01412 0.04718 0.06094 2.90346 R4 2.93729 0.00153 -0.01760 0.04920 0.03152 2.96881 R5 2.09835 -0.00179 0.00752 -0.00675 0.00077 2.09912 R6 2.09709 -0.00210 0.00757 -0.00799 -0.00041 2.09668 R7 2.96532 -0.00718 -0.01173 -0.07593 -0.08788 2.87744 R8 2.04883 -0.00081 -0.00169 -0.00238 -0.00406 2.04477 R9 2.56369 -0.01396 0.00028 -0.02394 -0.02329 2.54039 R10 2.79062 0.01672 0.01137 0.02682 0.03827 2.82889 R11 2.04960 -0.00102 -0.00164 -0.00313 -0.00477 2.04482 R12 2.78941 0.01739 0.01159 0.03095 0.04281 2.83222 R13 2.10262 0.00030 0.00741 0.00025 0.00766 2.11027 R14 2.08510 0.00003 0.00584 0.00000 0.00583 2.09094 R15 2.10390 -0.00063 0.00826 -0.00318 0.00508 2.10898 R16 2.08651 -0.00098 0.00671 -0.00367 0.00304 2.08954 A1 1.88382 -0.00179 -0.01575 -0.01733 -0.03700 1.84681 A2 1.93616 0.00061 -0.01326 0.00384 -0.01013 1.92602 A3 1.87043 0.00213 0.02645 0.01123 0.03775 1.90818 A4 1.92266 -0.00014 -0.01754 0.00009 -0.01819 1.90448 A5 1.87230 0.00166 0.02539 0.00324 0.02882 1.90112 A6 1.97485 -0.00240 0.00003 -0.00174 -0.00204 1.97281 A7 1.91866 0.00010 -0.01982 0.00955 -0.01111 1.90755 A8 1.93188 0.00106 -0.01531 0.00950 -0.00675 1.92512 A9 1.97359 -0.00112 -0.00055 0.00830 0.00727 1.98085 A10 1.88289 -0.00145 -0.01755 -0.01468 -0.03662 1.84627 A11 1.87698 0.00057 0.02933 -0.00875 0.02081 1.89779 A12 1.87669 0.00081 0.03023 -0.00582 0.02455 1.90124 A13 2.14335 -0.00016 0.00183 0.00537 0.00679 2.15014 A14 2.07750 -0.00102 -0.00023 -0.00469 -0.00539 2.07211 A15 2.05519 0.00139 -0.00142 0.00551 0.00354 2.05873 A16 2.14353 -0.00047 0.00238 0.00140 0.00306 2.14660 A17 2.05425 0.00221 -0.00262 0.01515 0.01198 2.06622 A18 2.07810 -0.00154 0.00034 -0.00904 -0.00941 2.06869 A19 1.90682 -0.00039 0.01740 -0.00794 0.00887 1.91569 A20 1.86372 0.00213 0.02458 0.01048 0.03591 1.89963 A21 1.93223 -0.00017 0.01659 0.00000 0.01673 1.94897 A22 1.92474 -0.00124 -0.02216 -0.00088 -0.02514 1.89960 A23 1.96108 0.00101 -0.01430 0.00901 -0.00678 1.95430 A24 1.87261 -0.00130 -0.01567 -0.01051 -0.02949 1.84312 A25 1.90407 0.00100 0.01653 0.01261 0.02889 1.93297 A26 1.86829 0.00149 0.02816 -0.00028 0.02835 1.89664 A27 1.94017 -0.00216 0.02047 -0.02306 -0.00229 1.93788 A28 1.92043 -0.00102 -0.02451 0.00834 -0.01890 1.90152 A29 1.95721 0.00143 -0.01580 0.01060 -0.00716 1.95005 A30 1.87142 -0.00078 -0.01738 -0.00886 -0.02988 1.84154 D1 -2.07394 0.00150 0.04848 0.01179 0.05837 -2.01558 D2 0.00443 0.00043 -0.00292 0.00560 0.00282 0.00725 D3 2.11136 0.00146 0.02494 0.01069 0.03479 2.14615 D4 0.01085 -0.00043 0.00320 -0.00731 -0.00422 0.00662 D5 2.08922 -0.00150 -0.04820 -0.01349 -0.05977 2.02945 D6 -2.08704 -0.00047 -0.02034 -0.00840 -0.02780 -2.11484 D7 2.10643 -0.00002 0.02364 -0.00427 0.01832 2.12475 D8 -2.09838 -0.00109 -0.02777 -0.01045 -0.03724 -2.13561 D9 0.00855 -0.00006 0.00010 -0.00536 -0.00526 0.00329 D10 -2.96446 0.00055 0.01003 0.01438 0.02477 -2.93968 D11 -0.88294 0.00008 0.00497 0.01500 0.02056 -0.86238 D12 1.15009 -0.00033 0.00670 0.00848 0.01546 1.16554 D13 1.29946 0.00075 0.00677 0.02730 0.03363 1.33308 D14 -2.90221 0.00028 0.00171 0.02791 0.02941 -2.87280 D15 -0.86918 -0.00013 0.00343 0.02140 0.02431 -0.84487 D16 -0.82466 0.00128 0.01139 0.02602 0.03773 -0.78693 D17 1.25686 0.00081 0.00633 0.02664 0.03351 1.29037 D18 -2.99330 0.00040 0.00806 0.02013 0.02841 -2.96489 D19 0.81047 -0.00124 -0.01162 -0.01296 -0.02463 0.78584 D20 -1.26703 -0.00141 -0.00513 -0.02957 -0.03527 -1.30230 D21 2.97768 -0.00019 -0.00838 -0.00634 -0.01471 2.96297 D22 -1.31106 -0.00104 -0.00644 -0.02415 -0.03001 -1.34107 D23 2.89463 -0.00121 0.00005 -0.04076 -0.04064 2.85398 D24 0.85615 0.00001 -0.00320 -0.01753 -0.02009 0.83606 D25 2.94847 -0.00005 -0.01064 0.00030 -0.01058 2.93789 D26 0.87097 -0.00022 -0.00415 -0.01631 -0.02122 0.84975 D27 -1.16751 0.00100 -0.00739 0.00692 -0.00066 -1.16817 D28 0.00170 -0.00043 0.00058 -0.01073 -0.00999 -0.00829 D29 3.01237 0.00131 0.00147 0.05570 0.05777 3.07014 D30 -3.01030 -0.00224 -0.00093 -0.06624 -0.06727 -3.07757 D31 0.00037 -0.00051 -0.00004 0.00019 0.00049 0.00086 D32 -2.15211 -0.00168 -0.01478 -0.08602 -0.10072 -2.25283 D33 2.08776 -0.00332 -0.04321 -0.09352 -0.13473 1.95303 D34 -0.00050 -0.00150 0.00943 -0.08555 -0.07746 -0.07796 D35 0.86493 0.00012 -0.01315 -0.03193 -0.04517 0.81976 D36 -1.17839 -0.00152 -0.04159 -0.03943 -0.07918 -1.25757 D37 3.01654 0.00030 0.01105 -0.03146 -0.02190 2.99464 D38 -0.85537 -0.00110 0.01454 0.00101 0.01603 -0.83934 D39 1.18937 0.00070 0.04558 0.01289 0.05649 1.24586 D40 -3.01251 -0.00004 -0.01298 0.01418 0.00296 -3.00955 D41 2.16037 0.00063 0.01557 0.06560 0.08159 2.24196 D42 -2.07808 0.00244 0.04661 0.07747 0.12205 -1.95603 D43 0.00323 0.00169 -0.01195 0.07876 0.06852 0.07175 Item Value Threshold Converged? Maximum Force 0.022627 0.000450 NO RMS Force 0.004056 0.000300 NO Maximum Displacement 0.147637 0.001800 NO RMS Displacement 0.040758 0.001200 NO Predicted change in Energy=-3.533153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262865 -0.695414 -0.124481 2 1 0 -2.111167 -1.030797 0.508386 3 1 0 -1.495857 -1.045108 -1.153505 4 6 0 -1.168946 0.838159 -0.123344 5 1 0 -1.363676 1.218568 -1.148653 6 1 0 -1.965252 1.272131 0.515861 7 6 0 1.241305 -0.745829 -0.285580 8 1 0 1.971235 -1.373817 -0.779197 9 6 0 1.299772 0.597188 -0.294412 10 1 0 2.086962 1.149421 -0.790654 11 6 0 0.057648 -1.392497 0.363833 12 1 0 0.142000 -1.270163 1.470611 13 1 0 0.033041 -2.484330 0.186110 14 6 0 0.181447 1.363281 0.344871 15 1 0 0.246832 1.243430 1.452514 16 1 0 0.270858 2.449643 0.159178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110234 0.000000 3 H 1.111514 1.772200 0.000000 4 C 1.536446 2.186289 2.171358 0.000000 5 H 2.173113 2.892087 2.267538 1.110806 0.000000 6 H 2.185090 2.307558 2.894256 1.109513 1.770698 7 C 2.509853 3.456973 2.887026 2.888710 3.374860 8 H 3.368722 4.294362 3.502697 3.896629 4.240116 9 C 2.875205 3.863848 3.354209 2.486342 2.865274 10 H 3.881822 4.905624 4.217133 3.338131 3.469848 11 C 1.571028 2.203515 2.199175 2.591852 3.335482 12 H 2.201886 2.461694 3.101485 2.950304 3.914255 13 H 2.230708 2.610412 2.490674 3.546754 4.176585 14 C 2.558232 3.318799 3.295272 1.522675 2.153824 15 H 2.919796 3.409346 3.881457 2.156849 3.059481 16 H 3.510576 4.231956 4.130097 2.179388 2.428511 6 7 8 9 10 6 H 0.000000 7 C 3.872530 0.000000 8 H 4.916721 1.082046 0.000000 9 C 3.431104 1.344318 2.137928 0.000000 10 H 4.259399 2.135933 2.525916 1.082075 0.000000 11 C 3.348952 1.496985 2.229055 2.436187 3.451421 12 H 3.437342 2.137195 2.901462 2.818287 3.840649 13 H 4.267659 2.169050 2.433445 3.366193 4.286818 14 C 2.155426 2.443178 3.458118 1.498744 2.228484 15 H 2.402386 2.822605 3.847607 2.139641 2.902881 16 H 2.552243 3.369068 4.288435 2.167025 2.427136 11 12 13 14 15 11 C 0.000000 12 H 1.116709 0.000000 13 H 1.106476 1.770880 0.000000 14 C 2.758623 2.864241 3.853744 0.000000 15 H 2.858169 2.515843 3.942801 1.116025 0.000000 16 H 3.853490 3.946317 4.939774 1.105738 1.768685 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 0.046192 -1.427254 -0.213342 2 1 0 -0.061331 -2.375534 0.353952 3 1 0 0.282589 -1.724360 -1.257998 4 6 0 -1.275357 -0.643677 -0.199827 5 1 0 -1.671160 -0.573673 -1.235360 6 1 0 -2.043821 -1.194916 0.380361 7 6 0 1.237021 0.781979 -0.189240 8 1 0 2.143390 1.175934 -0.629829 9 6 0 0.069146 1.447756 -0.188962 10 1 0 -0.048271 2.431656 -0.623748 11 6 0 1.253112 -0.607059 0.368683 12 1 0 1.148875 -0.550872 1.479095 13 1 0 2.218659 -1.115531 0.185752 14 6 0 -1.141516 0.762524 0.368701 15 1 0 -1.038967 0.691228 1.477716 16 1 0 -2.061555 1.350451 0.193977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6789234 4.5773743 2.6489374 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 146.8090702039 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938232 0.000859 -0.003140 0.345991 Ang= 40.49 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) = 0.220892444986E-03 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0000 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 0.007845622 -0.011150925 0.003645728 2 1 0.003818213 0.000662207 -0.001226796 3 1 0.001894328 -0.000021781 0.003226985 4 6 -0.009925335 0.000062555 -0.003292848 5 1 -0.000581618 -0.000934400 0.000869099 6 1 0.000116838 -0.001338738 -0.001124920 7 6 -0.001200195 0.007627149 -0.003497380 8 1 0.000613878 -0.001243353 0.002319819 9 6 0.001022406 -0.007287570 -0.003290015 10 1 0.000634758 0.001389511 0.002016174 11 6 -0.011026394 0.003164025 -0.000134230 12 1 -0.001324984 -0.000792311 -0.003070661 13 1 -0.002508531 0.003150827 -0.001596093 14 6 0.009625253 0.005855841 0.006992077 15 1 0.001274095 0.001117725 -0.000872723 16 1 -0.000278335 -0.000260761 -0.000964216 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150925 RMS 0.004176727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016019375 RMS 0.002512505 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.89D-03 DEPred=-3.53D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0977D+00 Trust test= 8.18D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.00881 0.01516 0.01938 0.02136 Eigenvalues --- 0.03225 0.03434 0.04103 0.04452 0.05169 Eigenvalues --- 0.05333 0.05833 0.05982 0.06428 0.07953 Eigenvalues --- 0.08739 0.09046 0.09351 0.10022 0.11622 Eigenvalues --- 0.12466 0.15855 0.15943 0.16604 0.19742 Eigenvalues --- 0.20402 0.21258 0.29249 0.34749 0.34940 Eigenvalues --- 0.35023 0.35397 0.35485 0.35553 0.35653 Eigenvalues --- 0.35728 0.35804 0.36560 0.36674 0.38765 Eigenvalues --- 0.42264 0.52179 RFO step: Lambda=-4.03347933D-03 EMin= 8.18067597D-03 Quartic linear search produced a step of -0.09641. Iteration 1 RMS(Cart)= 0.03835471 RMS(Int)= 0.00076655 Iteration 2 RMS(Cart)= 0.00080772 RMS(Int)= 0.00021866 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09804 -0.00382 -0.00022 -0.00825 -0.00846 2.08957 R2 2.10046 -0.00338 -0.00034 -0.00630 -0.00664 2.09381 R3 2.90346 0.00256 -0.00588 0.04353 0.03749 2.94095 R4 2.96881 -0.01602 -0.00304 -0.09005 -0.09328 2.87553 R5 2.09912 -0.00102 -0.00007 -0.00293 -0.00301 2.09611 R6 2.09668 -0.00126 0.00004 -0.00435 -0.00431 2.09237 R7 2.87744 0.01130 0.00847 0.07192 0.08045 2.95789 R8 2.04477 0.00008 0.00039 -0.00222 -0.00183 2.04294 R9 2.54039 -0.00389 0.00225 -0.02113 -0.01872 2.52167 R10 2.82889 0.00251 -0.00369 0.03113 0.02763 2.85652 R11 2.04482 0.00025 0.00046 -0.00232 -0.00186 2.04296 R12 2.83222 0.00142 -0.00413 0.02704 0.02288 2.85510 R13 2.11027 -0.00323 -0.00074 -0.00331 -0.00405 2.10623 R14 2.09094 -0.00280 -0.00056 -0.00322 -0.00378 2.08715 R15 2.10898 -0.00091 -0.00049 0.00012 -0.00037 2.10862 R16 2.08954 -0.00012 -0.00029 0.00083 0.00054 2.09008 A1 1.84681 0.00071 0.00357 -0.01810 -0.01453 1.83228 A2 1.92602 0.00023 0.00098 -0.00463 -0.00365 1.92238 A3 1.90818 -0.00147 -0.00364 0.00918 0.00566 1.91384 A4 1.90448 -0.00009 0.00175 -0.00500 -0.00311 1.90136 A5 1.90112 -0.00151 -0.00278 0.00557 0.00291 1.90403 A6 1.97281 0.00203 0.00020 0.01110 0.01088 1.98369 A7 1.90755 -0.00002 0.00107 -0.01136 -0.01030 1.89725 A8 1.92512 -0.00006 0.00065 -0.00400 -0.00331 1.92181 A9 1.98085 -0.00195 -0.00070 -0.00190 -0.00269 1.97816 A10 1.84627 -0.00042 0.00353 -0.02124 -0.01787 1.82840 A11 1.89779 0.00108 -0.00201 0.01425 0.01226 1.91005 A12 1.90124 0.00149 -0.00237 0.02310 0.02074 1.92198 A13 2.15014 0.00046 -0.00065 0.00485 0.00345 2.15359 A14 2.07211 -0.00239 0.00052 -0.01788 -0.01811 2.05401 A15 2.05873 0.00196 -0.00034 0.01727 0.01683 2.07556 A16 2.14660 0.00179 -0.00030 0.01124 0.01058 2.15718 A17 2.06622 -0.00087 -0.00115 0.00398 0.00277 2.06899 A18 2.06869 -0.00087 0.00091 -0.01229 -0.01177 2.05692 A19 1.91569 0.00177 -0.00086 0.02421 0.02361 1.93930 A20 1.89963 -0.00031 -0.00346 0.01571 0.01181 1.91144 A21 1.94897 -0.00336 -0.00161 -0.01909 -0.02058 1.92839 A22 1.89960 0.00003 0.00242 -0.00443 -0.00235 1.89724 A23 1.95430 0.00090 0.00065 -0.00357 -0.00294 1.95135 A24 1.84312 0.00095 0.00284 -0.01347 -0.01049 1.83263 A25 1.93297 -0.00274 -0.00279 -0.00317 -0.00619 1.92678 A26 1.89664 0.00079 -0.00273 0.02212 0.01964 1.91628 A27 1.93788 0.00149 0.00022 0.00303 0.00313 1.94101 A28 1.90152 0.00028 0.00182 -0.01057 -0.00864 1.89289 A29 1.95005 0.00078 0.00069 0.00284 0.00371 1.95376 A30 1.84154 -0.00047 0.00288 -0.01430 -0.01148 1.83005 D1 -2.01558 -0.00014 -0.00563 0.03211 0.02640 -1.98917 D2 0.00725 -0.00070 -0.00027 -0.00243 -0.00272 0.00453 D3 2.14615 -0.00019 -0.00335 0.02333 0.01995 2.16610 D4 0.00662 0.00079 0.00041 0.00475 0.00513 0.01176 D5 2.02945 0.00024 0.00576 -0.02979 -0.02399 2.00546 D6 -2.11484 0.00075 0.00268 -0.00403 -0.00132 -2.11616 D7 2.12475 0.00016 -0.00177 0.01569 0.01391 2.13866 D8 -2.13561 -0.00040 0.00359 -0.01885 -0.01521 -2.15083 D9 0.00329 0.00011 0.00051 0.00691 0.00746 0.01074 D10 -2.93968 -0.00037 -0.00239 0.01318 0.01067 -2.92901 D11 -0.86238 0.00053 -0.00198 0.03149 0.02960 -0.83278 D12 1.16554 -0.00043 -0.00149 0.01366 0.01213 1.17767 D13 1.33308 0.00042 -0.00324 0.02669 0.02332 1.35640 D14 -2.87280 0.00132 -0.00284 0.04500 0.04225 -2.83055 D15 -0.84487 0.00035 -0.00234 0.02716 0.02478 -0.82010 D16 -0.78693 0.00026 -0.00364 0.02175 0.01792 -0.76901 D17 1.29037 0.00115 -0.00323 0.04006 0.03685 1.32722 D18 -2.96489 0.00019 -0.00274 0.02222 0.01938 -2.94551 D19 0.78584 -0.00048 0.00237 -0.03853 -0.03625 0.74958 D20 -1.30230 0.00034 0.00340 -0.03752 -0.03418 -1.33647 D21 2.96297 -0.00039 0.00142 -0.03496 -0.03371 2.92926 D22 -1.34107 0.00007 0.00289 -0.03302 -0.03010 -1.37117 D23 2.85398 0.00089 0.00392 -0.03201 -0.02802 2.82596 D24 0.83606 0.00016 0.00194 -0.02945 -0.02755 0.80851 D25 2.93789 -0.00080 0.00102 -0.02781 -0.02682 2.91107 D26 0.84975 0.00002 0.00205 -0.02680 -0.02474 0.82501 D27 -1.16817 -0.00071 0.00006 -0.02424 -0.02428 -1.19244 D28 -0.00829 0.00134 0.00096 0.01466 0.01539 0.00710 D29 3.07014 0.00208 -0.00557 0.06931 0.06375 3.13389 D30 -3.07757 0.00088 0.00649 -0.05407 -0.04837 -3.12593 D31 0.00086 0.00161 -0.00005 0.00058 -0.00001 0.00085 D32 -2.25283 0.00080 0.00971 -0.07606 -0.06655 -2.31938 D33 1.95303 0.00011 0.01299 -0.10676 -0.09386 1.85917 D34 -0.07796 -0.00160 0.00747 -0.08544 -0.07793 -0.15589 D35 0.81976 0.00135 0.00435 -0.00960 -0.00562 0.81414 D36 -1.25757 0.00066 0.00763 -0.04030 -0.03293 -1.29050 D37 2.99464 -0.00105 0.00211 -0.01898 -0.01700 2.97764 D38 -0.83934 0.00153 -0.00155 0.04781 0.04610 -0.79324 D39 1.24586 0.00100 -0.00545 0.06645 0.06104 1.30691 D40 -3.00955 0.00105 -0.00029 0.04414 0.04392 -2.96563 D41 2.24196 0.00233 -0.00787 0.10082 0.09245 2.33441 D42 -1.95603 0.00181 -0.01177 0.11946 0.10740 -1.84863 D43 0.07175 0.00186 -0.00661 0.09715 0.09027 0.16202 Item Value Threshold Converged? Maximum Force 0.016019 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.136116 0.001800 NO RMS Displacement 0.038329 0.001200 NO Predicted change in Energy=-2.284806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258332 -0.718896 -0.113856 2 1 0 -2.097583 -1.062086 0.519051 3 1 0 -1.508590 -1.067748 -1.135293 4 6 0 -1.188120 0.835803 -0.114094 5 1 0 -1.418701 1.202130 -1.135364 6 1 0 -1.991408 1.253292 0.523397 7 6 0 1.236585 -0.732406 -0.294911 8 1 0 1.986735 -1.376287 -0.732434 9 6 0 1.320219 0.599381 -0.296796 10 1 0 2.140174 1.146660 -0.740547 11 6 0 0.031070 -1.388260 0.338766 12 1 0 0.122468 -1.309482 1.446783 13 1 0 -0.002650 -2.472500 0.131046 14 6 0 0.202709 1.393830 0.337788 15 1 0 0.299138 1.315459 1.446680 16 1 0 0.289624 2.474975 0.121321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105755 0.000000 3 H 1.107999 1.756075 0.000000 4 C 1.556283 2.197721 2.183816 0.000000 5 H 2.181637 2.885246 2.271657 1.109214 0.000000 6 H 2.198412 2.317816 2.893371 1.107233 1.755591 7 C 2.501515 3.447884 2.890447 2.893298 3.391068 8 H 3.368273 4.283292 3.531967 3.918596 4.290406 9 C 2.901766 3.886830 3.388887 2.526073 2.927147 10 H 3.927197 4.942037 4.286362 3.400973 3.581138 11 C 1.521667 2.161031 2.155488 2.576424 3.314365 12 H 2.165870 2.418784 3.063642 2.959092 3.918020 13 H 2.170678 2.555105 2.417601 3.522825 4.136653 14 C 2.608109 3.369826 3.340341 1.565247 2.199068 15 H 2.999931 3.501070 3.951473 2.208625 3.103348 16 H 3.557006 4.285762 4.166958 2.219468 2.473413 6 7 8 9 10 6 H 0.000000 7 C 3.877186 0.000000 8 H 4.931270 1.081079 0.000000 9 C 3.473787 1.334412 2.130090 0.000000 10 H 4.321909 2.132124 2.527621 1.081090 0.000000 11 C 3.332012 1.511608 2.229852 2.452868 3.469734 12 H 3.448032 2.146572 2.868613 2.849286 3.858521 13 H 4.241536 2.178318 2.430007 3.371866 4.295309 14 C 2.206435 2.447466 3.464342 1.510852 2.231069 15 H 2.470409 2.847051 3.852534 2.143614 2.863890 16 H 2.618642 3.370057 4.294334 2.180551 2.435523 11 12 13 14 15 11 C 0.000000 12 H 1.114568 0.000000 13 H 1.104473 1.760519 0.000000 14 C 2.787379 2.923047 3.877296 0.000000 15 H 2.934183 2.630880 4.021269 1.115832 0.000000 16 H 3.877979 4.013342 4.956111 1.106023 1.761006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251807 -0.708340 -0.193351 2 1 0 1.992357 -1.298430 0.377678 3 1 0 1.645895 -0.678717 -1.228473 4 6 0 -0.124389 -1.435035 -0.197391 5 1 0 -0.356981 -1.750570 -1.235030 6 1 0 -0.057842 -2.379610 0.376468 7 6 0 -0.002975 1.455703 -0.189163 8 1 0 0.159055 2.455853 -0.566229 9 6 0 -1.193776 0.853508 -0.192562 10 1 0 -2.094428 1.311059 -0.577566 11 6 0 1.192283 0.708937 0.357333 12 1 0 1.114174 0.673675 1.468601 13 1 0 2.137578 1.242717 0.153966 14 6 0 -1.293640 -0.551877 0.352958 15 1 0 -1.238743 -0.503315 1.466380 16 1 0 -2.276927 -1.010037 0.137264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6344403 4.5478458 2.6081716 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 146.4330045991 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.876382 0.001109 0.003979 -0.481599 Ang= 57.58 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) = -0.267875891154E-03 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0000 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 -0.007497239 0.011733722 -0.003040216 2 1 0.000119906 0.001452114 0.000788059 3 1 0.000375987 0.001142648 -0.000451404 4 6 0.008391162 -0.001168164 0.002838333 5 1 0.002935198 -0.000479885 0.001821236 6 1 0.003692274 -0.001223308 0.000679989 7 6 -0.004727601 -0.006409043 0.002642443 8 1 0.000145332 -0.001617047 0.000173925 9 6 -0.006896990 0.007017916 0.002667933 10 1 0.000333052 0.001402674 0.000450242 11 6 0.012008663 -0.002515757 0.002896878 12 1 0.000731827 0.000188241 -0.001077934 13 1 0.000703492 -0.000240976 -0.001618568 14 6 -0.006537766 -0.005843924 -0.003276670 15 1 -0.001851568 -0.000698104 -0.003252660 16 1 -0.001925731 -0.002741107 -0.002241585 ------------------------------------------------------------------- Cartesian Forces: Max 0.012008663 RMS 0.004022369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683361 RMS 0.002783918 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.89D-04 DEPred=-2.28D-03 R= 2.14D-01 Trust test= 2.14D-01 RLast= 3.20D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00821 0.00841 0.01606 0.01927 0.02135 Eigenvalues --- 0.03202 0.03369 0.04052 0.04504 0.05128 Eigenvalues --- 0.05326 0.05762 0.05947 0.06402 0.08045 Eigenvalues --- 0.08825 0.09131 0.09454 0.10053 0.11763 Eigenvalues --- 0.12533 0.15688 0.15998 0.19296 0.20482 Eigenvalues --- 0.21253 0.28895 0.29770 0.34912 0.34956 Eigenvalues --- 0.35376 0.35470 0.35520 0.35611 0.35663 Eigenvalues --- 0.35774 0.35817 0.36739 0.38001 0.39004 Eigenvalues --- 0.42430 0.52187 RFO step: Lambda=-7.18051733D-04 EMin= 8.21320118D-03 Quartic linear search produced a step of -0.43249. Iteration 1 RMS(Cart)= 0.01672178 RMS(Int)= 0.00016881 Iteration 2 RMS(Cart)= 0.00014789 RMS(Int)= 0.00010961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08957 -0.00009 0.00366 -0.00518 -0.00152 2.08806 R2 2.09381 -0.00003 0.00287 -0.00437 -0.00150 2.09232 R3 2.94095 -0.00876 -0.01621 -0.00657 -0.02272 2.91823 R4 2.87553 0.00887 0.04034 -0.00868 0.03176 2.90730 R5 2.09611 -0.00245 0.00130 -0.00474 -0.00344 2.09267 R6 2.09237 -0.00275 0.00186 -0.00562 -0.00375 2.08861 R7 2.95789 -0.01668 -0.03479 -0.01014 -0.04499 2.91290 R8 2.04294 0.00099 0.00079 0.00168 0.00247 2.04541 R9 2.52167 0.00491 0.00810 0.00147 0.00951 2.53118 R10 2.85652 -0.00738 -0.01195 -0.00408 -0.01611 2.84041 R11 2.04296 0.00078 0.00081 0.00157 0.00238 2.04534 R12 2.85510 -0.00681 -0.00990 -0.00477 -0.01465 2.84045 R13 2.10623 -0.00100 0.00175 -0.00560 -0.00385 2.10238 R14 2.08715 0.00052 0.00164 -0.00270 -0.00106 2.08609 R15 2.10862 -0.00334 0.00016 -0.00591 -0.00575 2.10287 R16 2.09008 -0.00239 -0.00023 -0.00336 -0.00359 2.08649 A1 1.83228 0.00050 0.00629 0.00557 0.01190 1.84417 A2 1.92238 -0.00072 0.00158 -0.00740 -0.00581 1.91657 A3 1.91384 0.00073 -0.00245 -0.00097 -0.00345 1.91038 A4 1.90136 -0.00037 0.00135 -0.00463 -0.00333 1.89803 A5 1.90403 0.00058 -0.00126 -0.00098 -0.00228 1.90175 A6 1.98369 -0.00063 -0.00470 0.00821 0.00368 1.98736 A7 1.89725 -0.00033 0.00445 -0.00423 0.00028 1.89753 A8 1.92181 -0.00044 0.00143 -0.00686 -0.00539 1.91642 A9 1.97816 0.00306 0.00116 0.00824 0.00939 1.98756 A10 1.82840 0.00170 0.00773 0.00661 0.01439 1.84279 A11 1.91005 -0.00199 -0.00530 -0.00193 -0.00723 1.90282 A12 1.92198 -0.00212 -0.00897 -0.00199 -0.01095 1.91103 A13 2.15359 0.00232 -0.00149 0.00654 0.00537 2.15896 A14 2.05401 -0.00024 0.00783 -0.01293 -0.00479 2.04922 A15 2.07556 -0.00209 -0.00728 0.00651 -0.00072 2.07484 A16 2.15718 0.00092 -0.00458 0.00615 0.00174 2.15892 A17 2.06899 0.00061 -0.00120 0.00655 0.00541 2.07440 A18 2.05692 -0.00153 0.00509 -0.01252 -0.00724 2.04968 A19 1.93930 -0.00246 -0.01021 0.00406 -0.00633 1.93298 A20 1.91144 0.00007 -0.00511 0.00335 -0.00153 1.90992 A21 1.92839 0.00210 0.00890 -0.01019 -0.00139 1.92700 A22 1.89724 0.00047 0.00102 0.00226 0.00344 1.90069 A23 1.95135 -0.00017 0.00127 -0.00493 -0.00364 1.94771 A24 1.83263 0.00012 0.00454 0.00590 0.01040 1.84303 A25 1.92678 0.00188 0.00268 0.00439 0.00718 1.93396 A26 1.91628 -0.00120 -0.00849 0.00249 -0.00617 1.91011 A27 1.94101 -0.00258 -0.00135 -0.01168 -0.01297 1.92804 A28 1.89289 0.00027 0.00373 0.00281 0.00653 1.89942 A29 1.95376 -0.00003 -0.00160 -0.00443 -0.00611 1.94765 A30 1.83005 0.00164 0.00497 0.00697 0.01196 1.84201 D1 -1.98917 -0.00085 -0.01142 -0.00109 -0.01246 -2.00163 D2 0.00453 0.00076 0.00118 0.00076 0.00196 0.00648 D3 2.16610 -0.00012 -0.00863 -0.00108 -0.00970 2.15640 D4 0.01176 -0.00085 -0.00222 -0.00106 -0.00327 0.00849 D5 2.00546 0.00076 0.01038 0.00080 0.01115 2.01661 D6 -2.11616 -0.00011 0.00057 -0.00105 -0.00050 -2.11666 D7 2.13866 -0.00079 -0.00602 -0.00014 -0.00615 2.13251 D8 -2.15083 0.00082 0.00658 0.00172 0.00827 -2.14256 D9 0.01074 -0.00006 -0.00322 -0.00012 -0.00339 0.00736 D10 -2.92901 0.00085 -0.00462 0.02705 0.02248 -2.90653 D11 -0.83278 -0.00007 -0.01280 0.03462 0.02178 -0.81100 D12 1.17767 0.00131 -0.00525 0.03791 0.03268 1.21036 D13 1.35640 -0.00046 -0.01009 0.02146 0.01143 1.36784 D14 -2.83055 -0.00139 -0.01827 0.02904 0.01073 -2.81982 D15 -0.82010 0.00000 -0.01072 0.03233 0.02163 -0.79846 D16 -0.76901 0.00001 -0.00775 0.02256 0.01489 -0.75412 D17 1.32722 -0.00091 -0.01594 0.03013 0.01419 1.34141 D18 -2.94551 0.00047 -0.00838 0.03342 0.02510 -2.92042 D19 0.74958 0.00028 0.01568 -0.02215 -0.00645 0.74314 D20 -1.33647 -0.00048 0.01478 -0.02994 -0.01510 -1.35157 D21 2.92926 -0.00024 0.01458 -0.03313 -0.01847 2.91079 D22 -1.37117 0.00006 0.01302 -0.02092 -0.00792 -1.37909 D23 2.82596 -0.00070 0.01212 -0.02870 -0.01657 2.80939 D24 0.80851 -0.00046 0.01192 -0.03189 -0.01994 0.78857 D25 2.91107 0.00032 0.01160 -0.02665 -0.01508 2.89599 D26 0.82501 -0.00044 0.01070 -0.03444 -0.02373 0.80128 D27 -1.19244 -0.00020 0.01050 -0.03763 -0.02710 -1.21955 D28 0.00710 -0.00116 -0.00665 0.00088 -0.00564 0.00145 D29 3.13389 -0.00173 -0.02757 0.01544 -0.01212 3.12177 D30 -3.12593 -0.00089 0.02092 -0.01511 0.00624 -3.11970 D31 0.00085 -0.00146 0.00000 -0.00055 -0.00024 0.00062 D32 -2.31938 -0.00183 0.02878 -0.03970 -0.01081 -2.33019 D33 1.85917 -0.00069 0.04059 -0.04785 -0.00721 1.85195 D34 -0.15589 -0.00103 0.03370 -0.05360 -0.01989 -0.17578 D35 0.81414 -0.00207 0.00243 -0.02453 -0.02190 0.79224 D36 -1.29050 -0.00093 0.01424 -0.03268 -0.01830 -1.30880 D37 2.97764 -0.00127 0.00735 -0.03843 -0.03098 2.94665 D38 -0.79324 -0.00050 -0.01994 0.02432 0.00447 -0.78877 D39 1.30691 -0.00066 -0.02640 0.03179 0.00540 1.31231 D40 -2.96563 0.00148 -0.01899 0.03947 0.02044 -2.94519 D41 2.33441 -0.00102 -0.03998 0.03819 -0.00153 2.33288 D42 -1.84863 -0.00118 -0.04645 0.04566 -0.00060 -1.84923 D43 0.16202 0.00096 -0.03904 0.05334 0.01444 0.17646 Item Value Threshold Converged? Maximum Force 0.016683 0.000450 NO RMS Force 0.002784 0.000300 NO Maximum Displacement 0.061912 0.001800 NO RMS Displacement 0.016726 0.001200 NO Predicted change in Energy=-1.055871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258194 -0.706914 -0.111607 2 1 0 -2.093743 -1.038254 0.531038 3 1 0 -1.512593 -1.049862 -1.133162 4 6 0 -1.177474 0.835235 -0.111447 5 1 0 -1.403427 1.203073 -1.131232 6 1 0 -1.969956 1.251602 0.536766 7 6 0 1.238639 -0.738567 -0.283787 8 1 0 1.990184 -1.382372 -0.722254 9 6 0 1.311362 0.598891 -0.288390 10 1 0 2.127466 1.154365 -0.732122 11 6 0 0.040224 -1.398280 0.338979 12 1 0 0.128468 -1.334512 1.446171 13 1 0 0.003080 -2.476641 0.105790 14 6 0 0.191831 1.388343 0.330263 15 1 0 0.277050 1.324946 1.437972 16 1 0 0.270422 2.462814 0.088558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104952 0.000000 3 H 1.107206 1.762790 0.000000 4 C 1.544260 2.182269 2.170206 0.000000 5 H 2.169972 2.874582 2.255579 1.107394 0.000000 6 H 2.182380 2.293207 2.880031 1.105247 1.762251 7 C 2.502964 3.443620 2.896140 2.888626 3.386539 8 H 3.373588 4.285745 3.542437 3.914706 4.285835 9 C 2.887732 3.866063 3.377388 2.506286 2.906113 10 H 3.913067 4.921560 4.274281 3.377826 3.553711 11 C 1.538474 2.172629 2.167911 2.583459 3.318536 12 H 2.177931 2.421458 3.070353 2.973123 3.927982 13 H 2.184035 2.578072 2.422389 3.522701 4.129017 14 C 2.586102 3.339540 3.315346 1.541438 2.171437 15 H 2.981045 3.468126 3.931064 2.180862 3.072404 16 H 3.524757 4.247651 4.124396 2.187560 2.424172 6 7 8 9 10 6 H 0.000000 7 C 3.863828 0.000000 8 H 4.919925 1.082385 0.000000 9 C 3.445861 1.339442 2.138794 0.000000 10 H 4.290501 2.138740 2.540467 1.082347 0.000000 11 C 3.331939 1.503083 2.220093 2.449097 3.466963 12 H 3.452301 2.140183 2.858381 2.854117 3.864642 13 H 4.240095 2.167781 2.414884 3.365394 4.289442 14 C 2.175928 2.448798 3.466804 1.503102 2.220381 15 H 2.422104 2.854329 3.864062 2.139458 2.856999 16 H 2.585966 3.365253 4.289574 2.167914 2.415402 11 12 13 14 15 11 C 0.000000 12 H 1.112532 0.000000 13 H 1.103911 1.765447 0.000000 14 C 2.790757 2.943332 3.876095 0.000000 15 H 2.946155 2.663617 4.037552 1.112790 0.000000 16 H 3.876048 4.035213 4.946714 1.104122 1.765136 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 0.797365 -1.189004 -0.195095 2 1 0 1.192128 -2.042497 0.385105 3 1 0 1.154370 -1.341746 -1.231976 4 6 0 -0.746514 -1.223130 -0.191609 5 1 0 -1.100437 -1.400435 -1.225835 6 1 0 -1.100568 -2.089662 0.396046 7 6 0 0.643262 1.309185 -0.183665 8 1 0 1.227949 2.136510 -0.564757 9 6 0 -0.695916 1.282637 -0.185171 10 1 0 -1.312005 2.085595 -0.568797 11 6 0 1.392307 0.120617 0.350653 12 1 0 1.326347 0.122545 1.461226 13 1 0 2.469570 0.180748 0.117182 14 6 0 -1.397902 0.065329 0.348393 15 1 0 -1.336821 0.073644 1.459474 16 1 0 -2.476145 0.081495 0.111295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6305811 4.6023994 2.6183658 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 146.6639306827 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974056 0.000261 -0.001743 0.226300 Ang= 26.16 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) = -0.147270397312E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9999 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 -0.001234192 0.001691343 -0.000203283 2 1 0.000221513 0.000003613 0.000513197 3 1 0.000428142 -0.000197602 -0.000098266 4 6 -0.000325296 -0.000808301 0.000139608 5 1 0.000708201 0.000178652 0.000090997 6 1 0.000581051 -0.000037982 0.000510966 7 6 -0.001087819 0.001190727 0.000117569 8 1 0.000485419 -0.000303079 0.000502778 9 6 -0.001579888 -0.001098598 0.000039390 10 1 0.000530039 0.000280493 0.000555628 11 6 0.001638471 -0.000082943 0.000845705 12 1 0.000097277 -0.000027858 -0.000630217 13 1 -0.000290017 -0.000220259 -0.001001741 14 6 0.000422836 -0.000515495 0.000520480 15 1 -0.000114266 -0.000041983 -0.000821968 16 1 -0.000481471 -0.000010730 -0.001080845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691343 RMS 0.000680297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198113 RMS 0.000375877 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.20D-03 DEPred=-1.06D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8129D-01 Trust test= 1.14D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.00822 0.01572 0.01926 0.02139 Eigenvalues --- 0.03219 0.03362 0.04063 0.04334 0.05141 Eigenvalues --- 0.05257 0.05598 0.05963 0.06455 0.08059 Eigenvalues --- 0.08850 0.09189 0.09415 0.09990 0.11760 Eigenvalues --- 0.12543 0.15728 0.15996 0.19378 0.20519 Eigenvalues --- 0.21276 0.28687 0.29700 0.34726 0.34947 Eigenvalues --- 0.35207 0.35451 0.35491 0.35614 0.35647 Eigenvalues --- 0.35786 0.36430 0.36789 0.37612 0.39115 Eigenvalues --- 0.41936 0.52727 RFO step: Lambda=-2.60345849D-04 EMin= 6.36504775D-03 Quartic linear search produced a step of 0.15755. Iteration 1 RMS(Cart)= 0.02207517 RMS(Int)= 0.00025506 Iteration 2 RMS(Cart)= 0.00031803 RMS(Int)= 0.00004810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08806 0.00013 -0.00024 -0.00080 -0.00104 2.08701 R2 2.09232 0.00005 -0.00024 -0.00086 -0.00110 2.09122 R3 2.91823 -0.00102 -0.00358 0.00036 -0.00323 2.91500 R4 2.90730 0.00065 0.00500 -0.00112 0.00389 2.91118 R5 2.09267 -0.00017 -0.00054 -0.00103 -0.00157 2.09110 R6 2.08861 -0.00013 -0.00059 -0.00105 -0.00164 2.08698 R7 2.91290 -0.00120 -0.00709 0.00288 -0.00422 2.90868 R8 2.04541 0.00031 0.00039 0.00110 0.00149 2.04690 R9 2.53118 -0.00104 0.00150 -0.00470 -0.00319 2.52798 R10 2.84041 -0.00096 -0.00254 -0.00052 -0.00306 2.83736 R11 2.04534 0.00032 0.00037 0.00113 0.00151 2.04685 R12 2.84045 -0.00099 -0.00231 -0.00093 -0.00323 2.83722 R13 2.10238 -0.00062 -0.00061 -0.00322 -0.00383 2.09855 R14 2.08609 0.00044 -0.00017 0.00092 0.00075 2.08684 R15 2.10287 -0.00082 -0.00091 -0.00331 -0.00422 2.09865 R16 2.08649 0.00019 -0.00057 0.00077 0.00020 2.08669 A1 1.84417 0.00019 0.00187 0.00297 0.00481 1.84899 A2 1.91657 0.00026 -0.00091 -0.00062 -0.00146 1.91511 A3 1.91038 -0.00012 -0.00054 -0.00400 -0.00449 1.90589 A4 1.89803 0.00010 -0.00052 0.00049 0.00001 1.89804 A5 1.90175 -0.00020 -0.00036 -0.00487 -0.00519 1.89656 A6 1.98736 -0.00020 0.00058 0.00583 0.00626 1.99363 A7 1.89753 0.00010 0.00004 0.00053 0.00064 1.89817 A8 1.91642 0.00028 -0.00085 -0.00038 -0.00116 1.91526 A9 1.98756 0.00009 0.00148 0.00544 0.00675 1.99431 A10 1.84279 0.00031 0.00227 0.00375 0.00597 1.84876 A11 1.90282 -0.00041 -0.00114 -0.00514 -0.00624 1.89658 A12 1.91103 -0.00037 -0.00172 -0.00430 -0.00597 1.90506 A13 2.15896 0.00013 0.00085 -0.00102 -0.00013 2.15883 A14 2.04922 -0.00010 -0.00075 -0.00613 -0.00684 2.04238 A15 2.07484 -0.00003 -0.00011 0.00738 0.00711 2.08195 A16 2.15892 0.00005 0.00027 -0.00068 -0.00037 2.15854 A17 2.07440 0.00021 0.00085 0.00728 0.00799 2.08239 A18 2.04968 -0.00025 -0.00114 -0.00634 -0.00745 2.04223 A19 1.93298 0.00008 -0.00100 0.00695 0.00580 1.93878 A20 1.90992 -0.00010 -0.00024 0.00046 0.00025 1.91017 A21 1.92700 -0.00017 -0.00022 -0.00790 -0.00807 1.91893 A22 1.90069 -0.00019 0.00054 -0.00106 -0.00049 1.90019 A23 1.94771 0.00008 -0.00057 -0.00309 -0.00360 1.94411 A24 1.84303 0.00031 0.00164 0.00459 0.00622 1.84925 A25 1.93396 0.00037 0.00113 0.00597 0.00699 1.94095 A26 1.91011 -0.00021 -0.00097 0.00029 -0.00070 1.90941 A27 1.92804 -0.00053 -0.00204 -0.00792 -0.00990 1.91814 A28 1.89942 -0.00018 0.00103 -0.00075 0.00030 1.89973 A29 1.94765 0.00010 -0.00096 -0.00284 -0.00376 1.94389 A30 1.84201 0.00044 0.00188 0.00530 0.00717 1.84918 D1 -2.00163 -0.00051 -0.00196 -0.00399 -0.00597 -2.00761 D2 0.00648 0.00008 0.00031 0.00057 0.00088 0.00737 D3 2.15640 -0.00012 -0.00153 -0.00143 -0.00297 2.15343 D4 0.00849 -0.00008 -0.00051 -0.00051 -0.00102 0.00747 D5 2.01661 0.00050 0.00176 0.00406 0.00584 2.02244 D6 -2.11666 0.00030 -0.00008 0.00205 0.00198 -2.11468 D7 2.13251 -0.00040 -0.00097 -0.00248 -0.00347 2.12904 D8 -2.14256 0.00019 0.00130 0.00208 0.00339 -2.13917 D9 0.00736 -0.00001 -0.00053 0.00007 -0.00047 0.00689 D10 -2.90653 0.00024 0.00354 0.02336 0.02693 -2.87960 D11 -0.81100 -0.00001 0.00343 0.02670 0.03014 -0.78086 D12 1.21036 0.00020 0.00515 0.02801 0.03319 1.24355 D13 1.36784 0.00018 0.00180 0.02468 0.02647 1.39431 D14 -2.81982 -0.00007 0.00169 0.02802 0.02968 -2.79013 D15 -0.79846 0.00015 0.00341 0.02933 0.03273 -0.76573 D16 -0.75412 0.00034 0.00235 0.02367 0.02605 -0.72807 D17 1.34141 0.00009 0.00224 0.02701 0.02925 1.37067 D18 -2.92042 0.00030 0.00395 0.02832 0.03231 -2.88811 D19 0.74314 -0.00030 -0.00102 -0.02374 -0.02478 0.71836 D20 -1.35157 -0.00018 -0.00238 -0.02674 -0.02911 -1.38068 D21 2.91079 -0.00029 -0.00291 -0.02880 -0.03172 2.87907 D22 -1.37909 -0.00020 -0.00125 -0.02434 -0.02558 -1.40467 D23 2.80939 -0.00008 -0.00261 -0.02735 -0.02992 2.77947 D24 0.78857 -0.00019 -0.00314 -0.02940 -0.03253 0.75604 D25 2.89599 -0.00015 -0.00238 -0.02363 -0.02604 2.86994 D26 0.80128 -0.00003 -0.00374 -0.02663 -0.03038 0.77090 D27 -1.21955 -0.00014 -0.00427 -0.02869 -0.03299 -1.25253 D28 0.00145 -0.00009 -0.00089 -0.00020 -0.00107 0.00039 D29 3.12177 0.00001 -0.00191 0.01459 0.01271 3.13448 D30 -3.11970 -0.00020 0.00098 -0.01417 -0.01317 -3.13286 D31 0.00062 -0.00009 -0.00004 0.00061 0.00062 0.00123 D32 -2.33019 -0.00047 -0.00170 -0.03738 -0.03907 -2.36927 D33 1.85195 -0.00028 -0.00114 -0.04158 -0.04268 1.80928 D34 -0.17578 -0.00058 -0.00313 -0.04476 -0.04788 -0.22366 D35 0.79224 -0.00037 -0.00345 -0.02423 -0.02771 0.76453 D36 -1.30880 -0.00018 -0.00288 -0.02843 -0.03131 -1.34011 D37 2.94665 -0.00048 -0.00488 -0.03161 -0.03652 2.91013 D38 -0.78877 0.00017 0.00070 0.02419 0.02496 -0.76381 D39 1.31231 0.00003 0.00085 0.02776 0.02864 1.34095 D40 -2.94519 0.00051 0.00322 0.03214 0.03540 -2.90979 D41 2.33288 0.00028 -0.00024 0.03811 0.03790 2.37078 D42 -1.84923 0.00014 -0.00009 0.04168 0.04158 -1.80765 D43 0.17646 0.00062 0.00227 0.04606 0.04834 0.22480 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.091176 0.001800 NO RMS Displacement 0.022038 0.001200 NO Predicted change in Energy=-1.668639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261274 -0.705201 -0.105627 2 1 0 -2.087260 -1.034656 0.549283 3 1 0 -1.526121 -1.047248 -1.124195 4 6 0 -1.179387 0.835176 -0.105508 5 1 0 -1.414028 1.204053 -1.122046 6 1 0 -1.960885 1.250140 0.555341 7 6 0 1.241133 -0.738206 -0.274947 8 1 0 2.005666 -1.382250 -0.692031 9 6 0 1.312294 0.597642 -0.280073 10 1 0 2.140707 1.153339 -0.702136 11 6 0 0.039669 -1.407431 0.327565 12 1 0 0.127031 -1.373965 1.434124 13 1 0 -0.002373 -2.477668 0.058630 14 6 0 0.190082 1.395795 0.318068 15 1 0 0.276139 1.362245 1.424778 16 1 0 0.261945 2.462101 0.040310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104400 0.000000 3 H 1.106626 1.765096 0.000000 4 C 1.542552 2.179278 2.168287 0.000000 5 H 2.168339 2.873743 2.254091 1.106561 0.000000 6 H 2.179379 2.288297 2.878863 1.104380 1.764881 7 C 2.508346 3.441719 2.911086 2.891912 3.397031 8 H 3.387501 4.291122 3.573865 3.924991 4.309081 9 C 2.889825 3.861243 3.387449 2.509058 2.917102 10 H 3.922177 4.922304 4.297248 3.388247 3.579809 11 C 1.540531 2.170701 2.165418 2.589003 3.321815 12 H 2.178411 2.408560 3.063439 2.992908 3.943989 13 H 2.180241 2.582591 2.401455 3.519551 4.116046 14 C 2.588463 3.338688 3.315710 1.539206 2.164223 15 H 2.996683 3.478114 3.943483 2.176725 3.060719 16 H 3.517570 4.243245 4.107162 2.178437 2.396380 6 7 8 9 10 6 H 0.000000 7 C 3.859509 0.000000 8 H 4.921275 1.083173 0.000000 9 C 3.440548 1.337752 2.137860 0.000000 10 H 4.291115 2.137678 2.539203 1.083145 0.000000 11 C 3.334184 1.501466 2.214804 2.451350 3.468745 12 H 3.466639 2.136899 2.837230 2.868894 3.873727 13 H 4.240170 2.164095 2.407416 3.361637 4.284363 14 C 2.168910 2.451598 3.469032 1.501393 2.214619 15 H 2.402657 2.869176 3.873551 2.136528 2.836198 16 H 2.583617 3.361571 4.284381 2.163813 2.407038 11 12 13 14 15 11 C 0.000000 12 H 1.110507 0.000000 13 H 1.104310 1.768301 0.000000 14 C 2.807275 2.986826 3.886909 0.000000 15 H 2.988461 2.740285 4.085200 1.110558 0.000000 16 H 3.886541 4.083665 4.946869 1.104229 1.768230 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 0.744646 -1.225009 -0.188327 2 1 0 1.101160 -2.084870 0.406010 3 1 0 1.093784 -1.405020 -1.222889 4 6 0 -0.797562 -1.192712 -0.184042 5 1 0 -1.159948 -1.365521 -1.215202 6 1 0 -1.186502 -2.032487 0.418584 7 6 0 0.697304 1.282867 -0.177668 8 1 0 1.316040 2.095581 -0.538121 9 6 0 -0.640142 1.311398 -0.179157 10 1 0 -1.222583 2.149731 -0.541324 11 6 0 1.405375 0.063327 0.337848 12 1 0 1.370447 0.069973 1.447786 13 1 0 2.476088 0.074979 0.067778 14 6 0 -1.401240 0.124189 0.336057 15 1 0 -1.369143 0.131668 1.446126 16 1 0 -2.469630 0.181607 0.062987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6225642 4.6077618 2.6041934 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 146.6235823987 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000605 -0.000211 0.021107 Ang= 2.42 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) = -0.168938278617E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9999 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 0.000086345 0.000752324 0.000142642 2 1 -0.000229380 -0.000171305 0.000417648 3 1 0.000000386 -0.000201383 -0.000341535 4 6 -0.000536743 -0.001074073 -0.000053581 5 1 -0.000062114 0.000157227 -0.000425222 6 1 -0.000336503 0.000166922 0.000435412 7 6 -0.000350122 -0.000456351 0.000091162 8 1 0.000464910 0.000015773 0.000118763 9 6 -0.000220449 0.000430380 0.000068319 10 1 0.000487497 -0.000038813 0.000123143 11 6 -0.000078374 0.000510360 -0.000153578 12 1 0.000139088 -0.000089723 0.000168698 13 1 -0.000101343 -0.000393617 -0.000458432 14 6 0.000450443 -0.000231426 0.000090873 15 1 0.000247393 0.000097596 0.000229958 16 1 0.000038967 0.000526108 -0.000454272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074073 RMS 0.000343054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981499 RMS 0.000219895 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.17D-04 DEPred=-1.67D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5370D-01 Trust test= 1.30D+00 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00382 0.00821 0.01526 0.01921 0.02139 Eigenvalues --- 0.03216 0.03322 0.04048 0.04414 0.05127 Eigenvalues --- 0.05167 0.05540 0.05956 0.06509 0.08111 Eigenvalues --- 0.08892 0.09280 0.09444 0.09998 0.11800 Eigenvalues --- 0.12582 0.15998 0.16163 0.19520 0.20619 Eigenvalues --- 0.21259 0.29301 0.29464 0.34570 0.34947 Eigenvalues --- 0.35258 0.35447 0.35498 0.35613 0.35645 Eigenvalues --- 0.35786 0.36829 0.36872 0.37437 0.39329 Eigenvalues --- 0.46671 0.53429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.43222564D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63283 -0.63283 Iteration 1 RMS(Cart)= 0.02142095 RMS(Int)= 0.00023643 Iteration 2 RMS(Cart)= 0.00028657 RMS(Int)= 0.00007775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08701 0.00047 -0.00066 0.00160 0.00094 2.08796 R2 2.09122 0.00038 -0.00069 0.00141 0.00071 2.09193 R3 2.91500 -0.00031 -0.00204 0.00017 -0.00188 2.91312 R4 2.91118 0.00011 0.00246 -0.00379 -0.00133 2.90985 R5 2.09110 0.00046 -0.00100 0.00163 0.00063 2.09173 R6 2.08698 0.00056 -0.00104 0.00190 0.00086 2.08784 R7 2.90868 0.00098 -0.00267 0.00314 0.00047 2.90915 R8 2.04690 0.00027 0.00094 0.00084 0.00178 2.04868 R9 2.52798 0.00035 -0.00202 0.00194 -0.00007 2.52791 R10 2.83736 0.00002 -0.00193 0.00123 -0.00071 2.83665 R11 2.04685 0.00030 0.00095 0.00092 0.00187 2.04872 R12 2.83722 0.00004 -0.00204 0.00135 -0.00069 2.83653 R13 2.09855 0.00018 -0.00242 0.00145 -0.00097 2.09758 R14 2.08684 0.00050 0.00048 0.00168 0.00216 2.08900 R15 2.09865 0.00025 -0.00267 0.00162 -0.00105 2.09760 R16 2.08669 0.00062 0.00013 0.00206 0.00218 2.08887 A1 1.84899 0.00006 0.00305 -0.00115 0.00184 1.85083 A2 1.91511 0.00012 -0.00093 -0.00099 -0.00181 1.91330 A3 1.90589 -0.00011 -0.00284 -0.00014 -0.00290 1.90299 A4 1.89804 -0.00002 0.00000 -0.00119 -0.00112 1.89691 A5 1.89656 -0.00007 -0.00328 0.00075 -0.00246 1.89410 A6 1.99363 0.00003 0.00396 0.00247 0.00618 1.99981 A7 1.89817 -0.00004 0.00041 -0.00180 -0.00132 1.89685 A8 1.91526 0.00009 -0.00073 -0.00131 -0.00193 1.91333 A9 1.99431 -0.00008 0.00427 0.00202 0.00604 2.00035 A10 1.84876 0.00003 0.00378 -0.00138 0.00234 1.85111 A11 1.89658 0.00003 -0.00395 0.00140 -0.00248 1.89410 A12 1.90506 -0.00002 -0.00378 0.00083 -0.00287 1.90219 A13 2.15883 -0.00022 -0.00008 -0.00254 -0.00253 2.15629 A14 2.04238 0.00026 -0.00433 0.00056 -0.00368 2.03870 A15 2.08195 -0.00004 0.00450 0.00200 0.00624 2.08819 A16 2.15854 -0.00017 -0.00024 -0.00231 -0.00246 2.15608 A17 2.08239 -0.00011 0.00505 0.00148 0.00627 2.08866 A18 2.04223 0.00028 -0.00472 0.00084 -0.00379 2.03844 A19 1.93878 0.00037 0.00367 0.00461 0.00805 1.94683 A20 1.91017 -0.00006 0.00016 0.00136 0.00156 1.91172 A21 1.91893 -0.00015 -0.00511 -0.00067 -0.00568 1.91325 A22 1.90019 -0.00022 -0.00031 -0.00232 -0.00261 1.89759 A23 1.94411 -0.00008 -0.00228 -0.00223 -0.00441 1.93970 A24 1.84925 0.00013 0.00393 -0.00099 0.00291 1.85216 A25 1.94095 0.00020 0.00442 0.00334 0.00755 1.94851 A26 1.90941 0.00000 -0.00044 0.00194 0.00152 1.91093 A27 1.91814 0.00002 -0.00626 0.00070 -0.00546 1.91268 A28 1.89973 -0.00022 0.00019 -0.00287 -0.00265 1.89707 A29 1.94389 -0.00008 -0.00238 -0.00203 -0.00431 1.93958 A30 1.84918 0.00007 0.00453 -0.00129 0.00322 1.85239 D1 -2.00761 -0.00009 -0.00378 0.00295 -0.00086 -2.00847 D2 0.00737 -0.00003 0.00056 -0.00042 0.00014 0.00751 D3 2.15343 -0.00004 -0.00188 0.00111 -0.00077 2.15266 D4 0.00747 0.00003 -0.00064 0.00037 -0.00028 0.00719 D5 2.02244 0.00009 0.00369 -0.00300 0.00073 2.02317 D6 -2.11468 0.00008 0.00125 -0.00147 -0.00019 -2.11487 D7 2.12904 -0.00006 -0.00219 0.00212 -0.00010 2.12894 D8 -2.13917 0.00001 0.00215 -0.00125 0.00090 -2.13827 D9 0.00689 -0.00001 -0.00029 0.00028 -0.00002 0.00688 D10 -2.87960 0.00008 0.01704 0.00877 0.02586 -2.85374 D11 -0.78086 0.00000 0.01907 0.00969 0.02877 -0.75209 D12 1.24355 0.00003 0.02100 0.00889 0.02994 1.27348 D13 1.39431 0.00011 0.01675 0.00980 0.02656 1.42086 D14 -2.79013 0.00003 0.01878 0.01072 0.02947 -2.76067 D15 -0.76573 0.00006 0.02071 0.00993 0.03063 -0.73509 D16 -0.72807 0.00017 0.01648 0.00913 0.02566 -0.70242 D17 1.37067 0.00009 0.01851 0.01005 0.02857 1.39924 D18 -2.88811 0.00012 0.02044 0.00925 0.02974 -2.85837 D19 0.71836 -0.00018 -0.01568 -0.01006 -0.02578 0.69257 D20 -1.38068 -0.00004 -0.01842 -0.00987 -0.02830 -1.40898 D21 2.87907 -0.00013 -0.02007 -0.00983 -0.02994 2.84913 D22 -1.40467 -0.00010 -0.01619 -0.01013 -0.02632 -1.43099 D23 2.77947 0.00005 -0.01893 -0.00995 -0.02883 2.75064 D24 0.75604 -0.00005 -0.02058 -0.00990 -0.03047 0.72557 D25 2.86994 -0.00014 -0.01648 -0.00970 -0.02623 2.84371 D26 0.77090 0.00001 -0.01922 -0.00951 -0.02874 0.74216 D27 -1.25253 -0.00008 -0.02088 -0.00947 -0.03038 -1.28292 D28 0.00039 0.00003 -0.00068 0.00047 -0.00021 0.00018 D29 3.13448 0.00004 0.00804 0.00200 0.01005 -3.13866 D30 -3.13286 0.00004 -0.00833 -0.00194 -0.01026 3.14006 D31 0.00123 0.00005 0.00039 -0.00041 -0.00001 0.00122 D32 -2.36927 -0.00017 -0.02473 -0.01160 -0.03635 -2.40562 D33 1.80928 -0.00018 -0.02701 -0.01466 -0.04163 1.76764 D34 -0.22366 -0.00016 -0.03030 -0.01075 -0.04107 -0.26473 D35 0.76453 -0.00018 -0.01754 -0.00936 -0.02696 0.73757 D36 -1.34011 -0.00019 -0.01982 -0.01243 -0.03224 -1.37235 D37 2.91013 -0.00016 -0.02311 -0.00852 -0.03168 2.87845 D38 -0.76381 0.00026 0.01580 0.01154 0.02740 -0.73641 D39 1.34095 0.00025 0.01812 0.01416 0.03229 1.37324 D40 -2.90979 0.00015 0.02240 0.00968 0.03213 -2.87766 D41 2.37078 0.00027 0.02399 0.01296 0.03698 2.40776 D42 -1.80765 0.00025 0.02632 0.01558 0.04187 -1.76578 D43 0.22480 0.00016 0.03059 0.01110 0.04171 0.26651 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.084011 0.001800 NO RMS Displacement 0.021381 0.001200 NO Predicted change in Energy=-6.658631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264127 -0.704632 -0.099876 2 1 0 -2.082145 -1.032849 0.566399 3 1 0 -1.541895 -1.045017 -1.115965 4 6 0 -1.182469 0.834760 -0.099840 5 1 0 -1.429945 1.202952 -1.113945 6 1 0 -1.956098 1.247392 0.572391 7 6 0 1.244513 -0.738262 -0.266059 8 1 0 2.021821 -1.381245 -0.663141 9 6 0 1.315891 0.597537 -0.271077 10 1 0 2.157179 1.150852 -0.672858 11 6 0 0.037379 -1.415103 0.315310 12 1 0 0.125325 -1.411759 1.421808 13 1 0 -0.007485 -2.477800 0.014174 14 6 0 0.189090 1.404023 0.305973 15 1 0 0.278980 1.400179 1.412322 16 1 0 0.257325 2.462836 -0.004079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104900 0.000000 3 H 1.107002 1.767022 0.000000 4 C 1.541556 2.177443 2.166855 0.000000 5 H 2.166727 2.871886 2.250756 1.106896 0.000000 6 H 2.177422 2.283731 2.877021 1.104836 1.767072 7 C 2.514364 3.441864 2.929251 2.896942 3.411736 8 H 3.401842 4.298336 3.608071 3.936428 4.335433 9 C 2.895073 3.860852 3.402758 2.515432 2.935399 10 H 3.934014 4.927086 4.324504 3.403162 3.614516 11 C 1.539827 2.168305 2.163243 2.592733 3.324157 12 H 2.178561 2.397544 3.058499 3.012073 3.960507 13 H 2.176300 2.587866 2.384218 3.516624 4.104141 14 C 2.592871 3.341359 3.319039 1.539454 2.162838 15 H 3.016314 3.494298 3.960657 2.177651 3.056361 16 H 3.515230 4.244807 4.096159 2.175502 2.380334 6 7 8 9 10 6 H 0.000000 7 C 3.858722 0.000000 8 H 4.925456 1.084117 0.000000 9 C 3.440882 1.337714 2.137201 0.000000 10 H 4.298723 2.137100 2.535731 1.084136 0.000000 11 C 3.336004 1.501092 2.212809 2.455435 3.471909 12 H 3.482085 2.134263 2.818624 2.884541 3.883688 13 H 4.240962 2.161487 2.404012 3.360117 4.280760 14 C 2.167336 2.455713 3.472147 1.501029 2.212596 15 H 2.392572 2.884813 3.883473 2.133835 2.817405 16 H 2.590148 3.360089 4.280743 2.161294 2.403749 11 12 13 14 15 11 C 0.000000 12 H 1.109992 0.000000 13 H 1.105451 1.770739 0.000000 14 C 2.823221 3.029485 3.897736 0.000000 15 H 3.031108 2.816148 4.132263 1.110001 0.000000 16 H 3.897280 4.130746 4.947761 1.105383 1.770847 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 0.755790 -1.221304 -0.180722 2 1 0 1.118822 -2.069422 0.427314 3 1 0 1.105550 -1.413294 -1.213322 4 6 0 -0.785661 -1.203732 -0.176661 5 1 0 -1.145120 -1.395040 -1.205937 6 1 0 -1.164669 -2.038733 0.439609 7 6 0 0.685160 1.292051 -0.171739 8 1 0 1.294667 2.121107 -0.513023 9 6 0 -0.652456 1.308168 -0.173215 10 1 0 -1.240877 2.151730 -0.516022 11 6 0 1.412482 0.076462 0.324872 12 1 0 1.407501 0.086929 1.434804 13 1 0 2.475578 0.096768 0.022489 14 6 0 -1.410521 0.111458 0.323081 15 1 0 -1.408400 0.124172 1.433007 16 1 0 -2.471812 0.157167 0.017391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123091 4.6042043 2.5873341 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 146.5202544772 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000738 0.000022 -0.004715 Ang= 0.55 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) = -0.176881302960E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9999 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 0.000128839 0.000564455 0.000060679 2 1 -0.000282568 -0.000175794 0.000173228 3 1 -0.000156462 -0.000127566 -0.000230086 4 6 -0.000070354 -0.000722753 0.000014180 5 1 -0.000203209 0.000140753 -0.000278261 6 1 -0.000351037 0.000207071 0.000180731 7 6 -0.000157798 -0.000121454 0.000170229 8 1 0.000169045 0.000237671 -0.000031371 9 6 -0.000074367 0.000123885 0.000169104 10 1 0.000151392 -0.000248870 -0.000027187 11 6 0.000178160 0.000354186 -0.000514625 12 1 0.000063126 -0.000104348 0.000369137 13 1 0.000041663 -0.000240019 -0.000012066 14 6 0.000310230 -0.000322249 -0.000448177 15 1 0.000134062 0.000133030 0.000410126 16 1 0.000119278 0.000302001 -0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722753 RMS 0.000252935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659252 RMS 0.000157511 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.94D-05 DEPred=-6.66D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2349D-01 Trust test= 1.19D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.00819 0.01526 0.01915 0.02137 Eigenvalues --- 0.03205 0.03288 0.04018 0.04483 0.05073 Eigenvalues --- 0.05156 0.05534 0.05935 0.06547 0.08170 Eigenvalues --- 0.08941 0.09310 0.09502 0.10069 0.11849 Eigenvalues --- 0.12621 0.16000 0.16233 0.19634 0.20717 Eigenvalues --- 0.21262 0.29055 0.29674 0.34696 0.34947 Eigenvalues --- 0.35267 0.35446 0.35504 0.35621 0.35669 Eigenvalues --- 0.35810 0.36929 0.37005 0.37330 0.39197 Eigenvalues --- 0.45656 0.53944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.33732482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42130 -0.54140 0.12009 Iteration 1 RMS(Cart)= 0.00741504 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00003365 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08796 0.00037 0.00052 0.00065 0.00117 2.08913 R2 2.09193 0.00029 0.00043 0.00047 0.00090 2.09283 R3 2.91312 -0.00014 -0.00041 -0.00062 -0.00103 2.91209 R4 2.90985 0.00032 -0.00103 0.00156 0.00053 2.91038 R5 2.09173 0.00035 0.00046 0.00052 0.00098 2.09271 R6 2.08784 0.00043 0.00056 0.00071 0.00127 2.08911 R7 2.90915 0.00066 0.00070 0.00033 0.00104 2.91018 R8 2.04868 -0.00001 0.00057 -0.00031 0.00026 2.04895 R9 2.52791 -0.00024 0.00035 -0.00129 -0.00094 2.52697 R10 2.83665 -0.00009 0.00007 -0.00100 -0.00093 2.83573 R11 2.04872 0.00000 0.00061 -0.00032 0.00029 2.04901 R12 2.83653 -0.00007 0.00010 -0.00094 -0.00084 2.83569 R13 2.09758 0.00037 0.00005 0.00084 0.00089 2.09847 R14 2.08900 0.00023 0.00082 0.00023 0.00105 2.09005 R15 2.09760 0.00042 0.00006 0.00087 0.00093 2.09853 R16 2.08887 0.00030 0.00090 0.00024 0.00113 2.09000 A1 1.85083 -0.00005 0.00020 -0.00087 -0.00068 1.85015 A2 1.91330 0.00010 -0.00059 0.00065 0.00008 1.91337 A3 1.90299 -0.00001 -0.00068 -0.00032 -0.00100 1.90199 A4 1.89691 -0.00001 -0.00047 0.00035 -0.00012 1.89679 A5 1.89410 0.00004 -0.00041 0.00005 -0.00036 1.89374 A6 1.99981 -0.00006 0.00185 0.00007 0.00189 2.00169 A7 1.89685 -0.00002 -0.00064 0.00037 -0.00026 1.89658 A8 1.91333 0.00009 -0.00068 0.00065 -0.00002 1.91331 A9 2.00035 -0.00011 0.00173 0.00021 0.00191 2.00225 A10 1.85111 -0.00008 0.00027 -0.00108 -0.00081 1.85029 A11 1.89410 0.00009 -0.00029 0.00002 -0.00027 1.89383 A12 1.90219 0.00004 -0.00049 -0.00027 -0.00075 1.90144 A13 2.15629 -0.00032 -0.00105 -0.00194 -0.00297 2.15332 A14 2.03870 0.00027 -0.00073 0.00133 0.00062 2.03932 A15 2.08819 0.00005 0.00177 0.00061 0.00235 2.09054 A16 2.15608 -0.00030 -0.00099 -0.00198 -0.00295 2.15314 A17 2.08866 0.00001 0.00168 0.00067 0.00231 2.09097 A18 2.03844 0.00029 -0.00070 0.00131 0.00063 2.03907 A19 1.94683 0.00016 0.00270 0.00051 0.00318 1.95001 A20 1.91172 -0.00001 0.00063 -0.00049 0.00014 1.91186 A21 1.91325 0.00001 -0.00142 0.00071 -0.00070 1.91255 A22 1.89759 -0.00009 -0.00104 0.00000 -0.00104 1.89655 A23 1.93970 -0.00004 -0.00142 0.00014 -0.00127 1.93843 A24 1.85216 -0.00003 0.00048 -0.00097 -0.00050 1.85166 A25 1.94851 0.00010 0.00234 0.00077 0.00308 1.95158 A26 1.91093 0.00003 0.00072 -0.00030 0.00044 1.91136 A27 1.91268 0.00008 -0.00111 0.00059 -0.00050 1.91217 A28 1.89707 -0.00010 -0.00115 0.00004 -0.00112 1.89596 A29 1.93958 -0.00005 -0.00136 -0.00005 -0.00140 1.93818 A30 1.85239 -0.00007 0.00049 -0.00117 -0.00068 1.85171 D1 -2.00847 0.00004 0.00035 0.00060 0.00095 -2.00752 D2 0.00751 -0.00002 -0.00005 -0.00013 -0.00017 0.00734 D3 2.15266 0.00001 0.00003 0.00017 0.00020 2.15286 D4 0.00719 0.00002 0.00001 0.00011 0.00011 0.00731 D5 2.02317 -0.00004 -0.00039 -0.00062 -0.00101 2.02216 D6 -2.11487 0.00000 -0.00032 -0.00033 -0.00064 -2.11551 D7 2.12894 0.00002 0.00037 0.00048 0.00084 2.12978 D8 -2.13827 -0.00004 -0.00003 -0.00026 -0.00028 -2.13855 D9 0.00688 0.00000 0.00005 0.00004 0.00009 0.00697 D10 -2.85374 0.00002 0.00766 0.00127 0.00894 -2.84480 D11 -0.75209 0.00000 0.00850 0.00128 0.00978 -0.74231 D12 1.27348 -0.00004 0.00863 0.00024 0.00887 1.28235 D13 1.42086 0.00007 0.00801 0.00245 0.01046 1.43133 D14 -2.76067 0.00005 0.00885 0.00246 0.01131 -2.74936 D15 -0.73509 0.00001 0.00897 0.00142 0.01039 -0.72470 D16 -0.70242 0.00009 0.00768 0.00192 0.00961 -0.69281 D17 1.39924 0.00008 0.00852 0.00193 0.01046 1.40969 D18 -2.85837 0.00003 0.00865 0.00089 0.00954 -2.84884 D19 0.69257 -0.00010 -0.00789 -0.00196 -0.00985 0.68272 D20 -1.40898 -0.00006 -0.00843 -0.00230 -0.01073 -1.41971 D21 2.84913 -0.00004 -0.00880 -0.00106 -0.00987 2.83925 D22 -1.43099 -0.00006 -0.00802 -0.00258 -0.01060 -1.44159 D23 2.75064 -0.00002 -0.00855 -0.00293 -0.01148 2.73916 D24 0.72557 0.00000 -0.00893 -0.00169 -0.01062 0.71494 D25 2.84371 -0.00004 -0.00792 -0.00117 -0.00910 2.83461 D26 0.74216 0.00001 -0.00846 -0.00151 -0.00998 0.73218 D27 -1.28292 0.00002 -0.00884 -0.00028 -0.00912 -1.29204 D28 0.00018 0.00001 0.00004 -0.00005 -0.00001 0.00017 D29 -3.13866 0.00001 0.00271 -0.00099 0.00170 -3.13696 D30 3.14006 0.00002 -0.00274 0.00087 -0.00187 3.13819 D31 0.00122 0.00002 -0.00008 -0.00008 -0.00016 0.00106 D32 -2.40562 -0.00004 -0.01062 -0.00103 -0.01166 -2.41728 D33 1.76764 -0.00006 -0.01241 -0.00075 -0.01316 1.75448 D34 -0.26473 0.00006 -0.01155 0.00035 -0.01121 -0.27595 D35 0.73757 -0.00004 -0.00803 -0.00188 -0.00992 0.72765 D36 -1.37235 -0.00007 -0.00982 -0.00160 -0.01142 -1.38377 D37 2.87845 0.00005 -0.00896 -0.00050 -0.00947 2.86899 D38 -0.73641 0.00007 0.00855 0.00178 0.01033 -0.72608 D39 1.37324 0.00011 0.01016 0.00192 0.01207 1.38531 D40 -2.87766 -0.00007 0.00929 0.00050 0.00979 -2.86787 D41 2.40776 0.00007 0.01103 0.00091 0.01193 2.41969 D42 -1.76578 0.00011 0.01264 0.00104 0.01368 -1.75210 D43 0.26651 -0.00006 0.01177 -0.00038 0.01140 0.27790 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.027544 0.001800 NO RMS Displacement 0.007410 0.001200 NO Predicted change in Energy=-8.235788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265474 -0.704338 -0.098135 2 1 0 -2.080975 -1.033034 0.572007 3 1 0 -1.548687 -1.044419 -1.113342 4 6 0 -1.183895 0.834514 -0.098024 5 1 0 -1.436973 1.202932 -1.111229 6 1 0 -1.955157 1.247168 0.578008 7 6 0 1.245847 -0.738062 -0.262375 8 1 0 2.028141 -1.378720 -0.653764 9 6 0 1.317329 0.597233 -0.267270 10 1 0 2.163446 1.147681 -0.663223 11 6 0 0.036859 -1.417593 0.310680 12 1 0 0.124601 -1.424952 1.417645 13 1 0 -0.007931 -2.478016 -0.000359 14 6 0 0.188961 1.406632 0.301421 15 1 0 0.280070 1.413753 1.408150 16 1 0 0.257176 2.463086 -0.018655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105520 0.000000 3 H 1.107479 1.767445 0.000000 4 C 1.541012 2.177483 2.166640 0.000000 5 H 2.166437 2.871858 2.250127 1.107414 0.000000 6 H 2.177431 2.283679 2.877021 1.105508 1.767482 7 C 2.516913 3.442521 2.937247 2.898905 3.418411 8 H 3.407553 4.301959 3.621694 3.940104 4.345252 9 C 2.897166 3.861429 3.409532 2.518147 2.943691 10 H 3.937866 4.929140 4.334494 3.409136 3.628605 11 C 1.540109 2.168271 2.163574 2.594082 3.325832 12 H 2.179262 2.394425 3.057874 3.019039 3.967303 13 H 2.176444 2.590963 2.380726 3.516430 4.101898 14 C 2.594460 3.343322 3.320937 1.540003 2.163501 15 H 3.023890 3.501491 3.967981 2.178823 3.056133 16 H 3.515303 4.247198 4.094150 2.176058 2.377361 6 7 8 9 10 6 H 0.000000 7 C 3.859250 0.000000 8 H 4.927394 1.084256 0.000000 9 C 3.441813 1.337216 2.135186 0.000000 10 H 4.302724 2.135109 2.530039 1.084290 0.000000 11 C 3.337746 1.500602 2.212887 2.456248 3.471526 12 H 3.488641 2.133419 2.813598 2.889771 3.886559 13 H 4.243017 2.160567 2.404367 3.359273 4.277843 14 C 2.167758 2.456539 3.471764 1.500583 2.212732 15 H 2.390215 2.890274 3.886533 2.132989 2.812202 16 H 2.594008 3.359199 4.277751 2.160357 2.404084 11 12 13 14 15 11 C 0.000000 12 H 1.110461 0.000000 13 H 1.106005 1.771227 0.000000 14 C 2.828333 3.044334 3.901324 0.000000 15 H 3.046327 2.842975 4.148819 1.110495 0.000000 16 H 3.900855 4.146971 4.948242 1.105982 1.771269 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 0.759129 -1.220678 -0.177947 2 1 0 1.124975 -2.064824 0.435036 3 1 0 1.109437 -1.418240 -1.209820 4 6 0 -0.781824 -1.207653 -0.173905 5 1 0 -1.140649 -1.406755 -1.202481 6 1 0 -1.158547 -2.041005 0.447184 7 6 0 0.681151 1.295012 -0.169506 8 1 0 1.285723 2.129956 -0.505621 9 6 0 -0.656008 1.307347 -0.170932 10 1 0 -1.244206 2.153366 -0.508511 11 6 0 1.414742 0.080917 0.320007 12 1 0 1.420378 0.092785 1.430391 13 1 0 2.475494 0.104654 0.007776 14 6 0 -1.413463 0.107841 0.318147 15 1 0 -1.422441 0.122438 1.428509 16 1 0 -2.472529 0.150903 0.002360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6099043 4.6009477 2.5812456 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 146.4759357203 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000354 0.000018 -0.001457 Ang= 0.17 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) = -0.177916884732E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9999 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 0.000199539 0.000172344 0.000062631 2 1 -0.000086792 -0.000061716 0.000010619 3 1 -0.000068855 -0.000045234 -0.000038209 4 6 0.000121970 -0.000267140 0.000048516 5 1 -0.000094520 0.000058567 -0.000058620 6 1 -0.000115300 0.000075409 0.000011108 7 6 -0.000140350 -0.000518798 0.000067117 8 1 0.000081242 0.000035854 -0.000037108 9 6 -0.000053818 0.000528887 0.000060391 10 1 0.000076768 -0.000042973 -0.000030851 11 6 -0.000010204 0.000151032 -0.000297626 12 1 -0.000009409 -0.000058188 0.000162431 13 1 -0.000000866 -0.000043646 0.000067242 14 6 0.000058202 -0.000138756 -0.000276153 15 1 0.000019136 0.000077010 0.000177385 16 1 0.000023258 0.000077349 0.000071126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528887 RMS 0.000152086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416622 RMS 0.000064232 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.04D-05 DEPred=-8.24D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 2.4000D+00 1.7686D-01 Trust test= 1.26D+00 RLast= 5.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00818 0.01528 0.01912 0.02135 Eigenvalues --- 0.03198 0.03264 0.04002 0.04318 0.05078 Eigenvalues --- 0.05153 0.05542 0.05925 0.06501 0.08194 Eigenvalues --- 0.08958 0.09295 0.09528 0.10091 0.11869 Eigenvalues --- 0.12575 0.15163 0.16000 0.19676 0.20752 Eigenvalues --- 0.21267 0.29069 0.29867 0.34657 0.34947 Eigenvalues --- 0.35087 0.35441 0.35462 0.35584 0.35643 Eigenvalues --- 0.35766 0.36497 0.37033 0.37308 0.38353 Eigenvalues --- 0.43571 0.56008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.06596864D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13350 -0.03310 -0.18532 0.08492 Iteration 1 RMS(Cart)= 0.00154224 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08913 0.00009 0.00034 0.00011 0.00045 2.08958 R2 2.09283 0.00007 0.00028 0.00006 0.00034 2.09317 R3 2.91209 -0.00005 -0.00005 -0.00033 -0.00038 2.91171 R4 2.91038 -0.00004 -0.00039 -0.00001 -0.00040 2.90998 R5 2.09271 0.00009 0.00033 0.00008 0.00041 2.09312 R6 2.08911 0.00012 0.00040 0.00011 0.00051 2.08962 R7 2.91018 0.00011 0.00054 -0.00053 0.00002 2.91020 R8 2.04895 0.00005 0.00009 0.00011 0.00019 2.04914 R9 2.52697 0.00042 0.00014 0.00064 0.00078 2.52775 R10 2.83573 -0.00006 0.00007 -0.00039 -0.00032 2.83540 R11 2.04901 0.00005 0.00010 0.00009 0.00019 2.04920 R12 2.83569 -0.00006 0.00009 -0.00040 -0.00031 2.83538 R13 2.09847 0.00016 0.00035 0.00028 0.00063 2.09909 R14 2.09005 0.00002 0.00029 -0.00006 0.00024 2.09028 R15 2.09853 0.00018 0.00038 0.00028 0.00065 2.09919 R16 2.09000 0.00005 0.00035 -0.00004 0.00031 2.09031 A1 1.85015 -0.00002 -0.00031 -0.00050 -0.00081 1.84933 A2 1.91337 0.00000 -0.00005 0.00020 0.00014 1.91351 A3 1.90199 -0.00002 -0.00004 -0.00010 -0.00015 1.90184 A4 1.89679 0.00000 -0.00013 0.00020 0.00006 1.89685 A5 1.89374 0.00000 0.00015 -0.00003 0.00011 1.89385 A6 2.00169 0.00005 0.00034 0.00018 0.00054 2.00223 A7 1.89658 -0.00001 -0.00022 0.00026 0.00003 1.89661 A8 1.91331 0.00000 -0.00010 0.00023 0.00012 1.91343 A9 2.00225 0.00003 0.00029 0.00025 0.00055 2.00281 A10 1.85029 -0.00004 -0.00038 -0.00061 -0.00098 1.84931 A11 1.89383 0.00001 0.00025 -0.00007 0.00017 1.89400 A12 1.90144 0.00000 0.00012 -0.00013 -0.00001 1.90142 A13 2.15332 -0.00007 -0.00064 -0.00034 -0.00099 2.15234 A14 2.03932 0.00009 0.00029 0.00029 0.00058 2.03990 A15 2.09054 -0.00002 0.00034 0.00005 0.00041 2.09094 A16 2.15314 -0.00006 -0.00061 -0.00033 -0.00094 2.15220 A17 2.09097 -0.00004 0.00026 0.00008 0.00036 2.09133 A18 2.03907 0.00010 0.00034 0.00024 0.00058 2.03965 A19 1.95001 0.00001 0.00074 -0.00002 0.00074 1.95075 A20 1.91186 -0.00002 0.00015 -0.00030 -0.00015 1.91171 A21 1.91255 0.00002 0.00002 0.00016 0.00018 1.91273 A22 1.89655 0.00002 -0.00036 0.00028 -0.00009 1.89646 A23 1.93843 0.00000 -0.00031 0.00041 0.00009 1.93852 A24 1.85166 -0.00004 -0.00030 -0.00056 -0.00086 1.85080 A25 1.95158 -0.00001 0.00058 0.00009 0.00067 1.95226 A26 1.91136 0.00000 0.00027 -0.00027 0.00000 1.91136 A27 1.91217 0.00005 0.00023 0.00008 0.00030 1.91248 A28 1.89596 0.00002 -0.00044 0.00033 -0.00012 1.89584 A29 1.93818 0.00000 -0.00030 0.00037 0.00006 1.93824 A30 1.85171 -0.00005 -0.00038 -0.00064 -0.00102 1.85070 D1 -2.00752 0.00004 0.00055 0.00047 0.00102 -2.00650 D2 0.00734 -0.00001 -0.00008 0.00001 -0.00007 0.00726 D3 2.15286 0.00001 0.00020 0.00020 0.00040 2.15326 D4 0.00731 0.00001 0.00007 0.00008 0.00016 0.00747 D5 2.02216 -0.00004 -0.00056 -0.00037 -0.00093 2.02123 D6 -2.11551 -0.00002 -0.00027 -0.00019 -0.00046 -2.11597 D7 2.12978 0.00003 0.00040 0.00032 0.00071 2.13049 D8 -2.13855 -0.00002 -0.00024 -0.00014 -0.00038 -2.13893 D9 0.00697 0.00000 0.00005 0.00004 0.00009 0.00706 D10 -2.84480 -0.00002 0.00150 0.00008 0.00158 -2.84322 D11 -0.74231 0.00000 0.00164 0.00021 0.00185 -0.74046 D12 1.28235 -0.00005 0.00137 -0.00054 0.00082 1.28317 D13 1.43133 0.00002 0.00182 0.00075 0.00256 1.43389 D14 -2.74936 0.00004 0.00195 0.00088 0.00283 -2.74653 D15 -0.72470 -0.00001 0.00168 0.00012 0.00181 -0.72290 D16 -0.69281 0.00000 0.00165 0.00039 0.00204 -0.69077 D17 1.40969 0.00002 0.00178 0.00052 0.00230 1.41200 D18 -2.84884 -0.00003 0.00152 -0.00023 0.00128 -2.84756 D19 0.68272 0.00000 -0.00180 -0.00042 -0.00222 0.68050 D20 -1.41971 -0.00001 -0.00180 -0.00071 -0.00251 -1.42222 D21 2.83925 0.00003 -0.00163 0.00017 -0.00146 2.83779 D22 -1.44159 -0.00002 -0.00189 -0.00088 -0.00276 -1.44435 D23 2.73916 -0.00003 -0.00189 -0.00116 -0.00305 2.73611 D24 0.71494 0.00001 -0.00172 -0.00028 -0.00200 0.71294 D25 2.83461 0.00001 -0.00164 -0.00005 -0.00168 2.83293 D26 0.73218 0.00000 -0.00164 -0.00034 -0.00197 0.73021 D27 -1.29204 0.00004 -0.00147 0.00054 -0.00092 -1.29296 D28 0.00017 0.00000 0.00007 -0.00011 -0.00004 0.00012 D29 -3.13696 -0.00001 0.00016 -0.00003 0.00012 -3.13684 D30 3.13819 0.00002 -0.00016 -0.00007 -0.00023 3.13796 D31 0.00106 0.00001 -0.00007 0.00001 -0.00007 0.00100 D32 -2.41728 -0.00001 -0.00189 -0.00050 -0.00240 -2.41968 D33 1.75448 -0.00001 -0.00231 -0.00030 -0.00262 1.75187 D34 -0.27595 0.00002 -0.00155 -0.00001 -0.00157 -0.27752 D35 0.72765 -0.00003 -0.00168 -0.00054 -0.00222 0.72544 D36 -1.38377 -0.00002 -0.00210 -0.00034 -0.00244 -1.38621 D37 2.86899 0.00001 -0.00134 -0.00005 -0.00139 2.86760 D38 -0.72608 0.00004 0.00201 0.00045 0.00245 -0.72363 D39 1.38531 0.00004 0.00242 0.00038 0.00280 1.38812 D40 -2.86787 -0.00002 0.00153 0.00001 0.00153 -2.86634 D41 2.41969 0.00003 0.00209 0.00053 0.00261 2.42230 D42 -1.75210 0.00003 0.00250 0.00046 0.00296 -1.74914 D43 0.27790 -0.00003 0.00160 0.00009 0.00169 0.27959 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006054 0.001800 NO RMS Displacement 0.001542 0.001200 NO Predicted change in Energy=-9.467658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265511 -0.704289 -0.097808 2 1 0 -2.080701 -1.033279 0.572959 3 1 0 -1.550299 -1.044382 -1.112767 4 6 0 -1.183994 0.834363 -0.097643 5 1 0 -1.438831 1.203000 -1.110564 6 1 0 -1.955021 1.247169 0.579005 7 6 0 1.246144 -0.738276 -0.261657 8 1 0 2.029671 -1.378202 -0.652058 9 6 0 1.317739 0.597425 -0.266510 10 1 0 2.165071 1.146974 -0.661382 11 6 0 0.036691 -1.418173 0.309530 12 1 0 0.124192 -1.427868 1.416828 13 1 0 -0.008188 -2.478327 -0.002857 14 6 0 0.188973 1.407287 0.300299 15 1 0 0.280261 1.416956 1.407341 16 1 0 0.257141 2.463488 -0.021179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105757 0.000000 3 H 1.107660 1.767236 0.000000 4 C 1.540810 2.177586 2.166642 0.000000 5 H 2.166441 2.871793 2.250146 1.107630 0.000000 6 H 2.177541 2.283917 2.876994 1.105777 1.767214 7 C 2.517223 3.442602 2.939079 2.899252 3.420276 8 H 3.408751 4.302883 3.624897 3.940871 4.347797 9 C 2.897602 3.861774 3.411352 2.518595 2.945815 10 H 3.938742 4.929877 4.337022 3.410537 3.632219 11 C 1.539897 2.168153 2.163605 2.594182 3.326316 12 H 2.179212 2.393610 3.057750 3.020374 3.968906 13 H 2.176485 2.591339 2.380379 3.516449 4.101941 14 C 2.594758 3.343969 3.321521 1.540013 2.163796 15 H 3.025651 3.503426 3.969897 2.179090 3.056288 16 H 3.515559 4.248046 4.094332 2.176411 2.377375 6 7 8 9 10 6 H 0.000000 7 C 3.859554 0.000000 8 H 4.928068 1.084359 0.000000 9 C 3.442095 1.337627 2.135087 0.000000 10 H 4.303923 2.135035 2.528820 1.084389 0.000000 11 C 3.338200 1.500431 2.213193 2.456734 3.471693 12 H 3.490114 2.133454 2.813114 2.891365 3.887667 13 H 4.243588 2.160579 2.405121 3.359738 4.277793 14 C 2.167954 2.456999 3.471901 1.500420 2.213042 15 H 2.389865 2.891973 3.887733 2.133019 2.811586 16 H 2.594863 3.359651 4.277669 2.160382 2.404843 11 12 13 14 15 11 C 0.000000 12 H 1.110793 0.000000 13 H 1.106131 1.771016 0.000000 14 C 2.829576 3.047775 3.902405 0.000000 15 H 3.049996 2.849117 4.152721 1.110841 0.000000 16 H 3.901957 4.150686 4.948967 1.106145 1.770998 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 0.761966 -1.219022 -0.177357 2 1 0 1.130066 -2.061903 0.436444 3 1 0 1.112859 -1.417541 -1.209043 4 6 0 -0.778810 -1.209694 -0.173318 5 1 0 -1.137267 -1.411622 -1.201705 6 1 0 -1.153745 -2.043628 0.448550 7 6 0 0.678293 1.296796 -0.168991 8 1 0 1.280116 2.134228 -0.504178 9 6 0 -0.659301 1.306062 -0.170413 10 1 0 -1.248642 2.151804 -0.507010 11 6 0 1.415118 0.084213 0.318884 12 1 0 1.423035 0.096154 1.429584 13 1 0 2.475554 0.110387 0.005331 14 6 0 -1.414384 0.104576 0.316968 15 1 0 -1.425987 0.119403 1.427649 16 1 0 -2.473288 0.145136 -0.000263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6087007 4.6005846 2.5798077 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 146.4625913442 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000061 0.000013 -0.001181 Ang= 0.14 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) = -0.178020465890E-02 A.U. after 9 cycles NFock= 8 Conv=0.26D-08 -V/T= 0.9999 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 0.000031880 0.000065849 0.000005530 2 1 -0.000012734 -0.000006408 -0.000021294 3 1 -0.000016561 -0.000006500 0.000009232 4 6 0.000036922 -0.000073147 0.000015420 5 1 -0.000021305 0.000013354 0.000009361 6 1 -0.000011956 0.000010743 -0.000021523 7 6 -0.000065597 0.000027199 0.000017892 8 1 0.000007594 0.000017245 -0.000004044 9 6 -0.000065140 -0.000019399 0.000019340 10 1 0.000004932 -0.000018843 0.000000066 11 6 0.000066970 0.000042845 -0.000081383 12 1 -0.000003761 -0.000019048 0.000034274 13 1 -0.000000792 0.000014339 0.000036788 14 6 0.000056815 -0.000062192 -0.000089436 15 1 -0.000002969 0.000024106 0.000032927 16 1 -0.000004299 -0.000010146 0.000036850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089436 RMS 0.000035427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076589 RMS 0.000017910 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.04D-06 DEPred=-9.47D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.4000D+00 3.7226D-02 Trust test= 1.09D+00 RLast= 1.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00817 0.01526 0.01911 0.02134 Eigenvalues --- 0.03195 0.03262 0.03747 0.04000 0.05039 Eigenvalues --- 0.05151 0.05476 0.05921 0.06235 0.08201 Eigenvalues --- 0.08965 0.09314 0.09536 0.10073 0.11876 Eigenvalues --- 0.12540 0.14056 0.16000 0.19697 0.20759 Eigenvalues --- 0.21299 0.29391 0.30258 0.33674 0.34670 Eigenvalues --- 0.34947 0.35428 0.35452 0.35566 0.35638 Eigenvalues --- 0.35754 0.36282 0.37042 0.37182 0.38812 Eigenvalues --- 0.45967 0.62195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.13445896D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18803 -0.12426 -0.14259 0.10217 -0.02335 Iteration 1 RMS(Cart)= 0.00045806 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08958 0.00000 0.00006 -0.00003 0.00003 2.08961 R2 2.09317 0.00000 0.00004 -0.00002 0.00002 2.09320 R3 2.91171 -0.00006 -0.00006 -0.00013 -0.00019 2.91152 R4 2.90998 0.00000 0.00015 -0.00016 0.00000 2.90998 R5 2.09312 0.00000 0.00005 -0.00001 0.00004 2.09316 R6 2.08962 0.00000 0.00007 -0.00003 0.00004 2.08966 R7 2.91020 -0.00001 -0.00007 0.00003 -0.00003 2.91017 R8 2.04914 0.00000 -0.00005 0.00004 -0.00001 2.04913 R9 2.52775 -0.00008 0.00002 -0.00007 -0.00005 2.52769 R10 2.83540 -0.00007 -0.00014 -0.00008 -0.00022 2.83518 R11 2.04920 -0.00001 -0.00006 0.00004 -0.00002 2.04918 R12 2.83538 -0.00007 -0.00013 -0.00008 -0.00021 2.83517 R13 2.09909 0.00003 0.00016 0.00003 0.00019 2.09928 R14 2.09028 -0.00002 -0.00004 -0.00005 -0.00009 2.09020 R15 2.09919 0.00003 0.00017 0.00002 0.00019 2.09937 R16 2.09031 -0.00002 -0.00004 -0.00003 -0.00006 2.09025 A1 1.84933 -0.00001 -0.00023 -0.00010 -0.00033 1.84900 A2 1.91351 0.00000 0.00014 -0.00003 0.00010 1.91362 A3 1.90184 0.00001 0.00003 0.00010 0.00013 1.90197 A4 1.89685 0.00001 0.00009 0.00002 0.00011 1.89696 A5 1.89385 0.00000 0.00007 0.00005 0.00012 1.89397 A6 2.00223 -0.00001 -0.00012 -0.00003 -0.00014 2.00209 A7 1.89661 0.00001 0.00011 0.00001 0.00012 1.89673 A8 1.91343 0.00000 0.00015 -0.00002 0.00012 1.91355 A9 2.00281 -0.00001 -0.00009 -0.00003 -0.00012 2.00269 A10 1.84931 -0.00002 -0.00028 -0.00013 -0.00041 1.84890 A11 1.89400 0.00000 0.00006 0.00005 0.00011 1.89411 A12 1.90142 0.00001 0.00004 0.00011 0.00014 1.90156 A13 2.15234 -0.00002 -0.00018 0.00001 -0.00017 2.15216 A14 2.03990 0.00001 0.00028 0.00002 0.00030 2.04020 A15 2.09094 0.00001 -0.00010 -0.00003 -0.00013 2.09082 A16 2.15220 -0.00002 -0.00018 0.00002 -0.00017 2.15203 A17 2.09133 0.00001 -0.00009 -0.00004 -0.00012 2.09121 A18 2.03965 0.00001 0.00027 0.00002 0.00029 2.03994 A19 1.95075 -0.00001 -0.00016 0.00001 -0.00015 1.95060 A20 1.91171 0.00000 -0.00014 0.00009 -0.00005 1.91167 A21 1.91273 0.00000 0.00025 -0.00006 0.00018 1.91291 A22 1.89646 0.00001 0.00011 0.00003 0.00014 1.89661 A23 1.93852 0.00001 0.00020 0.00005 0.00025 1.93877 A24 1.85080 -0.00002 -0.00028 -0.00011 -0.00039 1.85041 A25 1.95226 -0.00001 -0.00011 -0.00001 -0.00011 1.95215 A26 1.91136 0.00000 -0.00011 0.00007 -0.00004 1.91132 A27 1.91248 0.00000 0.00022 -0.00005 0.00017 1.91265 A28 1.89584 0.00001 0.00012 0.00003 0.00016 1.89600 A29 1.93824 0.00001 0.00017 0.00008 0.00025 1.93849 A30 1.85070 -0.00002 -0.00032 -0.00013 -0.00045 1.85025 D1 -2.00650 0.00001 0.00018 0.00021 0.00040 -2.00610 D2 0.00726 0.00000 -0.00002 0.00006 0.00004 0.00731 D3 2.15326 0.00001 0.00008 0.00016 0.00024 2.15350 D4 0.00747 0.00000 0.00004 0.00008 0.00012 0.00758 D5 2.02123 -0.00001 -0.00016 -0.00007 -0.00024 2.02099 D6 -2.11597 0.00000 -0.00007 0.00003 -0.00004 -2.11600 D7 2.13049 0.00001 0.00012 0.00014 0.00025 2.13074 D8 -2.13893 -0.00001 -0.00008 -0.00002 -0.00010 -2.13904 D9 0.00706 0.00000 0.00001 0.00008 0.00010 0.00716 D10 -2.84322 -0.00001 -0.00054 -0.00018 -0.00072 -2.84395 D11 -0.74046 0.00000 -0.00059 -0.00008 -0.00067 -0.74113 D12 1.28317 -0.00001 -0.00086 -0.00020 -0.00107 1.28211 D13 1.43389 0.00000 -0.00033 -0.00013 -0.00046 1.43343 D14 -2.74653 0.00001 -0.00038 -0.00003 -0.00041 -2.74694 D15 -0.72290 0.00000 -0.00065 -0.00015 -0.00080 -0.72370 D16 -0.69077 0.00000 -0.00042 -0.00017 -0.00059 -0.69136 D17 1.41200 0.00001 -0.00047 -0.00007 -0.00054 1.41146 D18 -2.84756 -0.00001 -0.00074 -0.00019 -0.00093 -2.84849 D19 0.68050 0.00000 0.00041 0.00002 0.00043 0.68093 D20 -1.42222 -0.00001 0.00039 -0.00006 0.00033 -1.42189 D21 2.83779 0.00001 0.00072 0.00008 0.00080 2.83859 D22 -1.44435 -0.00001 0.00028 -0.00001 0.00027 -1.44408 D23 2.73611 -0.00002 0.00027 -0.00010 0.00017 2.73628 D24 0.71294 0.00000 0.00059 0.00005 0.00064 0.71358 D25 2.83293 0.00001 0.00056 0.00006 0.00062 2.83355 D26 0.73021 0.00000 0.00055 -0.00003 0.00052 0.73073 D27 -1.29296 0.00002 0.00087 0.00012 0.00099 -1.29197 D28 0.00012 0.00000 -0.00002 -0.00001 -0.00003 0.00009 D29 -3.13684 0.00001 -0.00036 0.00036 0.00000 -3.13684 D30 3.13796 -0.00001 0.00034 -0.00040 -0.00006 3.13789 D31 0.00100 0.00000 -0.00001 -0.00003 -0.00004 0.00096 D32 -2.41968 0.00000 0.00076 -0.00020 0.00056 -2.41912 D33 1.75187 0.00000 0.00095 -0.00034 0.00061 1.75248 D34 -0.27752 0.00001 0.00111 -0.00025 0.00086 -0.27665 D35 0.72544 0.00001 0.00043 0.00016 0.00059 0.72603 D36 -1.38621 0.00000 0.00062 0.00002 0.00065 -1.38556 D37 2.86760 0.00001 0.00078 0.00012 0.00090 2.86849 D38 -0.72363 -0.00001 -0.00046 -0.00004 -0.00049 -0.72412 D39 1.38812 0.00000 -0.00058 0.00007 -0.00051 1.38761 D40 -2.86634 -0.00001 -0.00079 -0.00002 -0.00082 -2.86716 D41 2.42230 0.00000 -0.00078 0.00031 -0.00047 2.42183 D42 -1.74914 0.00000 -0.00090 0.00042 -0.00048 -1.74962 D43 0.27959 -0.00001 -0.00111 0.00032 -0.00079 0.27880 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-9.383770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265415 -0.704254 -0.097968 2 1 0 -2.080858 -1.033373 0.572455 3 1 0 -1.550083 -1.044431 -1.112945 4 6 0 -1.183910 0.834297 -0.097744 5 1 0 -1.438735 1.203106 -1.110629 6 1 0 -1.955152 1.247219 0.578623 7 6 0 1.246009 -0.738272 -0.261914 8 1 0 2.029493 -1.378042 -0.652639 9 6 0 1.317614 0.597400 -0.266761 10 1 0 2.164901 1.146787 -0.661921 11 6 0 0.036782 -1.417951 0.309704 12 1 0 0.124248 -1.427101 1.417110 13 1 0 -0.008085 -2.478337 -0.001734 14 6 0 0.189041 1.407044 0.300445 15 1 0 0.280259 1.416296 1.407596 16 1 0 0.257231 2.463479 -0.020142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105773 0.000000 3 H 1.107671 1.767037 0.000000 4 C 1.540708 2.177585 2.166642 0.000000 5 H 2.166459 2.871748 2.250295 1.107652 0.000000 6 H 2.177558 2.284063 2.877003 1.105799 1.766977 7 C 2.517000 3.442572 2.938728 2.899040 3.420105 8 H 3.408529 4.302864 3.624437 3.940598 4.347492 9 C 2.897384 3.861776 3.411059 2.518394 2.945582 10 H 3.938460 4.929833 4.336585 3.410349 3.631901 11 C 1.539895 2.168256 2.163698 2.593979 3.326325 12 H 2.179251 2.393941 3.057941 3.019931 3.968674 13 H 2.176582 2.591138 2.380889 3.516436 4.102369 14 C 2.594563 3.343960 3.321439 1.539996 2.163880 15 H 3.025321 3.503315 3.969693 2.179120 3.056444 16 H 3.515543 4.248036 4.094636 2.176498 2.377815 6 7 8 9 10 6 H 0.000000 7 C 3.859548 0.000000 8 H 4.928022 1.084352 0.000000 9 C 3.442083 1.337599 2.134957 0.000000 10 H 4.303937 2.134904 2.528474 1.084377 0.000000 11 C 3.338151 1.500314 2.213277 2.456518 3.471430 12 H 3.489836 2.133532 2.813580 2.891046 3.887356 13 H 4.243542 2.160618 2.405422 3.359742 4.277761 14 C 2.168062 2.456789 3.471648 1.500308 2.213121 15 H 2.390157 2.891730 3.887508 2.133112 2.812012 16 H 2.594696 3.359665 4.277645 2.160436 2.405153 11 12 13 14 15 11 C 0.000000 12 H 1.110892 0.000000 13 H 1.106085 1.770798 0.000000 14 C 2.829110 3.046887 3.902096 0.000000 15 H 3.049197 2.847690 4.151809 1.110941 0.000000 16 H 3.901653 4.149698 4.948967 1.106111 1.770751 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 0.761632 -1.219102 -0.177511 2 1 0 1.129671 -2.062317 0.435897 3 1 0 1.112562 -1.417535 -1.209212 4 6 0 -0.779040 -1.209422 -0.173419 5 1 0 -1.137712 -1.411221 -1.201779 6 1 0 -1.154281 -2.043495 0.448119 7 6 0 0.678594 1.296515 -0.169151 8 1 0 1.280461 2.133790 -0.504627 9 6 0 -0.658969 1.306106 -0.170571 10 1 0 -1.247947 2.151983 -0.507427 11 6 0 1.414903 0.083922 0.319122 12 1 0 1.422277 0.095747 1.429927 13 1 0 2.475580 0.109817 0.006523 14 6 0 -1.414128 0.104952 0.317164 15 1 0 -1.425312 0.119678 1.427952 16 1 0 -2.473253 0.145726 0.000822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093013 4.6008153 2.5802834 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 146.4663843089 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000002 0.000118 Ang= -0.01 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) = -0.178032374248E-02 A.U. after 8 cycles NFock= 7 Conv=0.43D-08 -V/T= 0.9999 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 -0.000005671 0.000007216 0.000000439 2 1 0.000001795 -0.000001685 -0.000007807 3 1 0.000002430 -0.000004043 0.000004136 4 6 -0.000004552 -0.000006103 0.000002982 5 1 -0.000000405 0.000004470 0.000005384 6 1 0.000005281 0.000001365 -0.000005870 7 6 -0.000005151 -0.000005010 0.000003262 8 1 0.000000082 -0.000004969 -0.000003288 9 6 -0.000007772 0.000007667 0.000004841 10 1 0.000001212 0.000005113 -0.000001361 11 6 0.000010659 -0.000006749 -0.000001223 12 1 -0.000001360 -0.000001575 -0.000003130 13 1 -0.000003813 0.000002193 0.000005952 14 6 0.000013633 0.000002056 -0.000004898 15 1 -0.000001430 0.000002724 -0.000003851 16 1 -0.000004937 -0.000002670 0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013633 RMS 0.000004916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012707 RMS 0.000002937 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.19D-07 DEPred=-9.38D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.86D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00805 0.01534 0.01911 0.02131 Eigenvalues --- 0.03179 0.03233 0.03550 0.03999 0.05041 Eigenvalues --- 0.05152 0.05419 0.05894 0.05952 0.08200 Eigenvalues --- 0.08965 0.09311 0.09535 0.10118 0.11877 Eigenvalues --- 0.12636 0.14660 0.16001 0.19691 0.20757 Eigenvalues --- 0.21220 0.29642 0.29878 0.33770 0.34792 Eigenvalues --- 0.34949 0.35450 0.35471 0.35605 0.35629 Eigenvalues --- 0.35767 0.36640 0.37035 0.37148 0.38800 Eigenvalues --- 0.44223 0.66228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04107 -0.02406 -0.02908 0.00999 0.00207 Iteration 1 RMS(Cart)= 0.00013214 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08961 -0.00001 -0.00001 -0.00001 -0.00002 2.08959 R2 2.09320 0.00000 -0.00001 -0.00001 -0.00001 2.09318 R3 2.91152 0.00000 0.00000 -0.00001 -0.00001 2.91151 R4 2.90998 0.00000 -0.00001 0.00005 0.00004 2.91002 R5 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09315 R6 2.08966 -0.00001 -0.00001 -0.00001 -0.00002 2.08964 R7 2.91017 0.00000 -0.00001 0.00005 0.00004 2.91021 R8 2.04913 0.00000 0.00000 0.00001 0.00001 2.04914 R9 2.52769 0.00001 0.00002 0.00001 0.00003 2.52772 R10 2.83518 0.00000 0.00000 -0.00001 -0.00001 2.83517 R11 2.04918 0.00000 -0.00001 0.00001 0.00001 2.04918 R12 2.83517 -0.00001 0.00000 -0.00002 -0.00002 2.83515 R13 2.09928 0.00000 0.00001 -0.00001 0.00000 2.09928 R14 2.09020 0.00000 -0.00002 -0.00001 -0.00002 2.09018 R15 2.09937 0.00000 0.00001 -0.00001 0.00000 2.09937 R16 2.09025 0.00000 -0.00002 -0.00001 -0.00002 2.09022 A1 1.84900 0.00000 -0.00002 -0.00002 -0.00004 1.84896 A2 1.91362 0.00000 0.00001 0.00004 0.00005 1.91367 A3 1.90197 0.00000 0.00002 -0.00002 0.00000 1.90197 A4 1.89696 0.00000 0.00001 0.00005 0.00006 1.89701 A5 1.89397 0.00000 0.00002 -0.00005 -0.00004 1.89393 A6 2.00209 0.00000 -0.00003 0.00000 -0.00003 2.00206 A7 1.89673 0.00000 0.00001 0.00004 0.00006 1.89679 A8 1.91355 0.00000 0.00001 0.00004 0.00006 1.91361 A9 2.00269 0.00000 -0.00003 0.00001 -0.00002 2.00267 A10 1.84890 0.00000 -0.00003 -0.00002 -0.00005 1.84885 A11 1.89411 0.00000 0.00002 -0.00006 -0.00004 1.89407 A12 1.90156 0.00000 0.00002 -0.00003 0.00000 1.90156 A13 2.15216 0.00000 0.00002 0.00000 0.00002 2.15218 A14 2.04020 0.00000 0.00002 -0.00001 0.00001 2.04021 A15 2.09082 0.00000 -0.00004 0.00001 -0.00003 2.09079 A16 2.15203 0.00000 0.00002 0.00000 0.00002 2.15205 A17 2.09121 0.00000 -0.00004 0.00002 -0.00002 2.09119 A18 2.03994 0.00000 0.00002 -0.00002 0.00000 2.03994 A19 1.95060 0.00000 -0.00005 -0.00002 -0.00007 1.95053 A20 1.91167 0.00000 -0.00001 -0.00001 -0.00002 1.91165 A21 1.91291 0.00000 0.00003 -0.00003 0.00000 1.91291 A22 1.89661 0.00000 0.00002 0.00002 0.00004 1.89665 A23 1.93877 0.00000 0.00004 0.00005 0.00009 1.93886 A24 1.85041 0.00000 -0.00003 -0.00001 -0.00004 1.85037 A25 1.95215 0.00000 -0.00005 0.00000 -0.00005 1.95210 A26 1.91132 0.00000 -0.00001 -0.00001 -0.00002 1.91130 A27 1.91265 0.00000 0.00003 -0.00004 -0.00001 1.91264 A28 1.89600 0.00000 0.00002 0.00002 0.00004 1.89604 A29 1.93849 0.00000 0.00004 0.00004 0.00008 1.93858 A30 1.85025 0.00000 -0.00003 -0.00001 -0.00004 1.85020 D1 -2.00610 0.00000 0.00002 0.00005 0.00007 -2.00603 D2 0.00731 0.00000 0.00000 0.00007 0.00007 0.00738 D3 2.15350 0.00000 0.00002 0.00008 0.00010 2.15360 D4 0.00758 0.00000 0.00001 0.00007 0.00008 0.00766 D5 2.02099 0.00000 -0.00001 0.00010 0.00008 2.02107 D6 -2.11600 0.00000 0.00000 0.00011 0.00010 -2.11590 D7 2.13074 0.00000 0.00001 0.00004 0.00005 2.13080 D8 -2.13904 0.00000 -0.00001 0.00006 0.00005 -2.13898 D9 0.00716 0.00000 0.00000 0.00007 0.00008 0.00723 D10 -2.84395 0.00000 -0.00016 -0.00008 -0.00024 -2.84419 D11 -0.74113 0.00000 -0.00017 -0.00008 -0.00025 -0.74138 D12 1.28211 0.00000 -0.00020 -0.00011 -0.00031 1.28180 D13 1.43343 0.00000 -0.00016 -0.00002 -0.00017 1.43326 D14 -2.74694 0.00000 -0.00017 -0.00002 -0.00018 -2.74712 D15 -0.72370 0.00000 -0.00019 -0.00005 -0.00024 -0.72394 D16 -0.69136 0.00000 -0.00016 -0.00004 -0.00020 -0.69156 D17 1.41146 0.00000 -0.00017 -0.00004 -0.00021 1.41125 D18 -2.84849 0.00000 -0.00019 -0.00007 -0.00026 -2.84875 D19 0.68093 0.00000 0.00015 -0.00007 0.00008 0.68101 D20 -1.42189 0.00000 0.00016 -0.00008 0.00007 -1.42181 D21 2.83859 0.00000 0.00019 -0.00004 0.00014 2.83874 D22 -1.44408 0.00000 0.00015 -0.00009 0.00005 -1.44403 D23 2.73628 0.00000 0.00015 -0.00011 0.00005 2.73633 D24 0.71358 0.00000 0.00018 -0.00007 0.00012 0.71369 D25 2.83355 0.00000 0.00016 -0.00002 0.00014 2.83369 D26 0.73073 0.00000 0.00017 -0.00004 0.00013 0.73086 D27 -1.29197 0.00000 0.00020 0.00000 0.00020 -1.29177 D28 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D29 -3.13684 0.00000 -0.00004 -0.00005 -0.00009 -3.13693 D30 3.13789 0.00000 0.00004 0.00003 0.00007 3.13796 D31 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D32 -2.41912 0.00000 0.00020 0.00005 0.00025 -2.41887 D33 1.75248 0.00000 0.00023 0.00006 0.00029 1.75277 D34 -0.27665 0.00000 0.00023 0.00003 0.00026 -0.27639 D35 0.72603 0.00000 0.00016 0.00001 0.00017 0.72620 D36 -1.38556 0.00000 0.00019 0.00002 0.00021 -1.38535 D37 2.86849 0.00000 0.00019 -0.00001 0.00018 2.86867 D38 -0.72412 0.00000 -0.00016 0.00003 -0.00013 -0.72425 D39 1.38761 0.00000 -0.00019 0.00002 -0.00016 1.38745 D40 -2.86716 0.00000 -0.00019 0.00005 -0.00014 -2.86730 D41 2.42183 0.00000 -0.00020 0.00000 -0.00020 2.42164 D42 -1.74962 0.00000 -0.00022 -0.00001 -0.00023 -1.74985 D43 0.27880 0.00000 -0.00023 0.00002 -0.00021 0.27859 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.846313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1058 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1077 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5407 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5399 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1077 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1058 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3376 -DE/DX = 0.0 ! ! R10 R(7,11) 1.5003 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5003 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1109 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1061 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9399 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6421 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9748 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6877 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.5164 -DE/DX = 0.0 ! ! A6 A(4,1,11) 114.7114 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6747 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6385 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7459 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.5247 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.9515 -DE/DX = 0.0 ! ! A13 A(8,7,9) 123.3099 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.8947 -DE/DX = 0.0 ! ! A15 A(9,7,11) 119.795 -DE/DX = 0.0 ! ! A16 A(7,9,10) 123.3023 -DE/DX = 0.0 ! ! A17 A(7,9,14) 119.8174 -DE/DX = 0.0 ! ! A18 A(10,9,14) 116.8798 -DE/DX = 0.0 ! ! A19 A(1,11,7) 111.7614 -DE/DX = 0.0 ! ! A20 A(1,11,12) 109.5305 -DE/DX = 0.0 ! ! A21 A(1,11,13) 109.6016 -DE/DX = 0.0 ! ! A22 A(7,11,12) 108.6675 -DE/DX = 0.0 ! ! A23 A(7,11,13) 111.0832 -DE/DX = 0.0 ! ! A24 A(12,11,13) 106.0205 -DE/DX = 0.0 ! ! A25 A(4,14,9) 111.8498 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5107 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5867 -DE/DX = 0.0 ! ! A28 A(9,14,15) 108.6326 -DE/DX = 0.0 ! ! A29 A(9,14,16) 111.0676 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0114 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -114.941 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4186 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 123.3864 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.4345 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.7941 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.2381 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 122.0827 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -122.5577 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) 0.41 -DE/DX = 0.0 ! ! D10 D(2,1,11,7) -162.9461 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -42.4636 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) 73.4594 -DE/DX = 0.0 ! ! D13 D(3,1,11,7) 82.1296 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -157.3879 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) -41.4648 -DE/DX = 0.0 ! ! D16 D(4,1,11,7) -39.6119 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 80.8706 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) -163.2063 -DE/DX = 0.0 ! ! D19 D(1,4,14,9) 39.0144 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -81.4682 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 162.6394 -DE/DX = 0.0 ! ! D22 D(5,4,14,9) -82.74 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 156.7774 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 40.8851 -DE/DX = 0.0 ! ! D25 D(6,4,14,9) 162.3504 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 41.8678 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -74.0246 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0054 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) -179.7279 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) 179.7881 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) 0.0549 -DE/DX = 0.0 ! ! D32 D(8,7,11,1) -138.6053 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 100.4096 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) -15.8512 -DE/DX = 0.0 ! ! D35 D(9,7,11,1) 41.5983 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -79.3868 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) 164.3524 -DE/DX = 0.0 ! ! D38 D(7,9,14,4) -41.4891 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 79.504 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -164.2759 -DE/DX = 0.0 ! ! D41 D(10,9,14,4) 138.7609 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -100.246 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) 15.974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265415 -0.704254 -0.097968 2 1 0 -2.080858 -1.033373 0.572455 3 1 0 -1.550083 -1.044431 -1.112945 4 6 0 -1.183910 0.834297 -0.097744 5 1 0 -1.438735 1.203106 -1.110629 6 1 0 -1.955152 1.247219 0.578623 7 6 0 1.246009 -0.738272 -0.261914 8 1 0 2.029493 -1.378042 -0.652639 9 6 0 1.317614 0.597400 -0.266761 10 1 0 2.164901 1.146787 -0.661921 11 6 0 0.036782 -1.417951 0.309704 12 1 0 0.124248 -1.427101 1.417110 13 1 0 -0.008085 -2.478337 -0.001734 14 6 0 0.189041 1.407044 0.300445 15 1 0 0.280259 1.416296 1.407596 16 1 0 0.257231 2.463479 -0.020142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105773 0.000000 3 H 1.107671 1.767037 0.000000 4 C 1.540708 2.177585 2.166642 0.000000 5 H 2.166459 2.871748 2.250295 1.107652 0.000000 6 H 2.177558 2.284063 2.877003 1.105799 1.766977 7 C 2.517000 3.442572 2.938728 2.899040 3.420105 8 H 3.408529 4.302864 3.624437 3.940598 4.347492 9 C 2.897384 3.861776 3.411059 2.518394 2.945582 10 H 3.938460 4.929833 4.336585 3.410349 3.631901 11 C 1.539895 2.168256 2.163698 2.593979 3.326325 12 H 2.179251 2.393941 3.057941 3.019931 3.968674 13 H 2.176582 2.591138 2.380889 3.516436 4.102369 14 C 2.594563 3.343960 3.321439 1.539996 2.163880 15 H 3.025321 3.503315 3.969693 2.179120 3.056444 16 H 3.515543 4.248036 4.094636 2.176498 2.377815 6 7 8 9 10 6 H 0.000000 7 C 3.859548 0.000000 8 H 4.928022 1.084352 0.000000 9 C 3.442083 1.337599 2.134957 0.000000 10 H 4.303937 2.134904 2.528474 1.084377 0.000000 11 C 3.338151 1.500314 2.213277 2.456518 3.471430 12 H 3.489836 2.133532 2.813580 2.891046 3.887356 13 H 4.243542 2.160618 2.405422 3.359742 4.277761 14 C 2.168062 2.456789 3.471648 1.500308 2.213121 15 H 2.390157 2.891730 3.887508 2.133112 2.812012 16 H 2.594696 3.359665 4.277645 2.160436 2.405153 11 12 13 14 15 11 C 0.000000 12 H 1.110892 0.000000 13 H 1.106085 1.770798 0.000000 14 C 2.829110 3.046887 3.902096 0.000000 15 H 3.049197 2.847690 4.151809 1.110941 0.000000 16 H 3.901653 4.149698 4.948967 1.106111 1.770751 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 0.761632 -1.219102 -0.177511 2 1 0 1.129671 -2.062317 0.435897 3 1 0 1.112562 -1.417535 -1.209212 4 6 0 -0.779040 -1.209422 -0.173419 5 1 0 -1.137712 -1.411221 -1.201779 6 1 0 -1.154281 -2.043495 0.448119 7 6 0 0.678594 1.296515 -0.169151 8 1 0 1.280461 2.133790 -0.504627 9 6 0 -0.658969 1.306106 -0.170571 10 1 0 -1.247947 2.151983 -0.507427 11 6 0 1.414903 0.083922 0.319122 12 1 0 1.422277 0.095747 1.429927 13 1 0 2.475580 0.109817 0.006523 14 6 0 -1.414128 0.104952 0.317164 15 1 0 -1.425312 0.119678 1.427952 16 1 0 -2.473253 0.145726 0.000822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093013 4.6008153 2.5802834 ********************************************************************** 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 -- -1.07441 -0.94760 -0.94532 -0.79662 -0.75870 Alpha occ. eigenvalues -- -0.62485 -0.61611 -0.59263 -0.51334 -0.49903 Alpha occ. eigenvalues -- -0.49564 -0.47167 -0.46972 -0.42003 -0.41654 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05457 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21382 0.22909 Alpha virt. eigenvalues -- 0.23239 0.23274 0.23831 0.24065 0.24076 Alpha virt. eigenvalues -- 0.24221 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07441 -0.94760 -0.94532 -0.79662 -0.75870 1 1 C 1S 0.35645 -0.24253 -0.38445 -0.19748 -0.34947 2 1PX -0.04791 -0.14781 0.07140 0.14660 -0.18656 3 1PY 0.07708 -0.07662 0.06814 0.15883 0.06397 4 1PZ 0.02040 -0.02740 0.00561 0.09196 0.00627 5 2 H 1S 0.13561 -0.11370 -0.18902 -0.10202 -0.22120 6 3 H 1S 0.14219 -0.11385 -0.17220 -0.12815 -0.20118 7 4 C 1S 0.35626 0.24500 -0.38320 -0.19701 0.34955 8 1PX 0.04907 -0.14637 -0.07125 -0.14442 -0.18740 9 1PY 0.07642 0.07831 0.06949 0.16092 -0.06192 10 1PZ 0.01987 0.02733 0.00612 0.09182 -0.00478 11 5 H 1S 0.14198 0.11509 -0.17191 -0.12800 0.20124 12 6 H 1S 0.13566 0.11484 -0.18830 -0.10147 0.22134 13 7 C 1S 0.35195 -0.20013 0.43252 -0.20237 0.28144 14 1PX -0.07265 -0.15468 -0.13530 0.20271 0.20578 15 1PY -0.09467 0.07943 0.05163 -0.16801 0.01254 16 1PZ 0.02956 -0.02940 0.00050 0.09592 0.01287 17 8 H 1S 0.10934 -0.10076 0.18295 -0.11806 0.20166 18 9 C 1S 0.35186 0.19749 0.43392 -0.20279 -0.28077 19 1PX 0.07127 -0.15684 0.13493 -0.20500 0.20632 20 1PY -0.09559 -0.07741 0.04919 -0.16497 -0.01487 21 1PZ 0.02978 0.02932 0.00097 0.09550 -0.01241 22 10 H 1S 0.10932 0.09968 0.18368 -0.11832 -0.20128 23 11 C 1S 0.35658 -0.46414 0.01382 0.36672 0.07331 24 1PX -0.09273 -0.02179 -0.02286 0.11420 0.00926 25 1PY -0.00511 0.00834 0.18631 0.01339 0.27927 26 1PZ -0.03745 0.02484 -0.00109 0.08387 0.01357 27 12 H 1S 0.14658 -0.19382 0.00595 0.21349 0.04102 28 13 H 1S 0.12784 -0.22528 -0.00239 0.21383 0.03975 29 14 C 1S 0.35633 0.46447 0.01683 0.36622 -0.07387 30 1PX 0.09265 -0.02210 0.02547 -0.11408 0.00547 31 1PY -0.00650 -0.00924 0.18607 0.01487 -0.27966 32 1PZ -0.03709 -0.02452 -0.00147 0.08353 -0.01245 33 15 H 1S 0.14646 0.19419 0.00729 0.21331 -0.04101 34 16 H 1S 0.12778 0.22549 -0.00095 0.21345 -0.04022 6 7 8 9 10 O O O O O Eigenvalues -- -0.62485 -0.61611 -0.59263 -0.51334 -0.49903 1 1 C 1S 0.18450 -0.00281 0.00571 -0.00694 0.05811 2 1PX 0.07817 0.16720 -0.01266 -0.28712 0.00164 3 1PY -0.10920 -0.17002 -0.20987 -0.23906 -0.13744 4 1PZ -0.11573 -0.10040 0.38234 -0.16150 0.22315 5 2 H 1S 0.11625 0.08615 0.25534 -0.00549 0.20347 6 3 H 1S 0.18468 0.11926 -0.21624 0.07123 -0.10559 7 4 C 1S -0.18460 -0.00058 0.00281 -0.00758 -0.05870 8 1PX 0.07671 -0.17070 0.01320 0.28336 -0.00036 9 1PY 0.10990 -0.16917 -0.20739 -0.24133 0.13722 10 1PZ 0.10789 -0.10160 0.38497 -0.16424 -0.22371 11 5 H 1S -0.18004 0.12260 -0.21858 0.07269 0.10544 12 6 H 1S -0.11839 0.08642 0.25427 -0.00844 -0.20379 13 7 C 1S 0.26377 0.02047 0.01304 0.01789 0.08298 14 1PX 0.17831 0.23231 -0.07329 0.27950 0.03074 15 1PY 0.11841 0.29291 0.19399 -0.08464 0.07578 16 1PZ -0.08011 -0.13854 0.07266 0.21922 0.04469 17 8 H 1S 0.27233 0.27134 0.06296 0.02952 0.09283 18 9 C 1S -0.26389 0.02349 0.00986 0.01666 -0.08319 19 1PX 0.17260 -0.22974 0.07803 -0.28051 0.03796 20 1PY -0.12005 0.29770 0.19089 -0.08211 -0.07450 21 1PZ 0.07794 -0.14007 0.07439 0.21839 -0.04538 22 10 H 1S -0.27003 0.27454 0.05916 0.02772 -0.09519 23 11 C 1S -0.21225 0.02478 -0.02088 -0.01673 -0.03672 24 1PX -0.12550 0.33785 0.00937 -0.03768 -0.25610 25 1PY 0.06766 0.00686 -0.06137 0.39747 0.00487 26 1PZ -0.22748 -0.05883 0.30735 0.14875 0.37396 27 12 H 1S -0.24372 -0.02330 0.19967 0.10354 0.25096 28 13 H 1S -0.13518 0.23974 -0.06321 -0.05847 -0.28400 29 14 C 1S 0.21286 0.02208 -0.01799 -0.01612 0.03715 30 1PX -0.13094 -0.33585 -0.01216 0.04117 -0.25768 31 1PY -0.06459 0.01236 -0.05989 0.39708 -0.00712 32 1PZ 0.22218 -0.06236 0.31222 0.14377 -0.37291 33 15 H 1S 0.24076 -0.02602 0.20418 0.10092 -0.24944 34 16 H 1S 0.13873 0.23789 -0.06223 -0.05596 0.28573 11 12 13 14 15 O O O O O Eigenvalues -- -0.49564 -0.47167 -0.46972 -0.42003 -0.41654 1 1 C 1S 0.07658 -0.04073 0.02860 0.00149 -0.01837 2 1PX -0.29783 0.00222 -0.10450 0.02218 0.44204 3 1PY 0.24858 -0.27577 0.20859 0.24267 0.03368 4 1PZ 0.19686 0.04828 -0.25256 0.34987 -0.02210 5 2 H 1S -0.09580 0.16219 -0.24753 0.01375 0.08205 6 3 H 1S -0.20133 -0.01662 0.14640 -0.29709 0.11860 7 4 C 1S 0.07602 0.04121 0.02833 -0.00066 -0.01847 8 1PX 0.30197 0.00746 0.10555 0.03437 -0.44084 9 1PY 0.24549 0.27776 0.20560 -0.24402 0.03161 10 1PZ 0.19401 -0.04991 -0.25077 -0.34946 -0.03398 11 5 H 1S -0.20197 0.01565 0.14360 0.29387 0.13012 12 6 H 1S -0.09544 -0.16368 -0.24593 -0.01977 0.07988 13 7 C 1S -0.02817 -0.03662 -0.06289 0.01224 0.01306 14 1PX 0.34888 0.00510 -0.09676 -0.00264 0.26333 15 1PY 0.10639 0.27902 0.28614 0.15525 0.01659 16 1PZ -0.15565 -0.08460 0.05375 -0.12855 0.08661 17 8 H 1S 0.23143 0.17462 0.07809 0.14607 0.12444 18 9 C 1S -0.02919 0.03637 -0.06242 -0.01295 0.01275 19 1PX -0.34660 0.00183 0.10049 0.00480 -0.26341 20 1PY 0.11059 -0.27750 0.28732 -0.15479 0.01399 21 1PZ -0.15672 0.08441 0.05321 0.12588 0.09066 22 10 H 1S 0.23031 -0.17419 0.08028 -0.15029 0.11865 23 11 C 1S 0.01306 -0.09706 0.00629 0.02375 -0.00244 24 1PX -0.13375 0.43198 -0.00270 -0.02298 -0.33026 25 1PY -0.06145 -0.00969 -0.17446 -0.34440 -0.03400 26 1PZ -0.10978 0.13638 0.31340 -0.17336 0.03286 27 12 H 1S -0.07627 0.05468 0.24612 -0.13176 0.02816 28 13 H 1S -0.06651 0.24204 -0.06856 0.02823 -0.27694 29 14 C 1S 0.01349 0.09741 0.00551 -0.02338 -0.00318 30 1PX 0.12963 0.43233 -0.00103 -0.02959 0.32884 31 1PY -0.06300 0.00105 -0.17572 0.34479 -0.02636 32 1PZ -0.11281 -0.13486 0.31534 0.17199 0.03793 33 15 H 1S -0.07872 -0.05455 0.24683 0.13151 0.03100 34 16 H 1S -0.06292 -0.24172 -0.06932 -0.01899 -0.27721 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05457 0.14762 0.15683 1 1 C 1S 0.00964 0.05003 0.03818 0.11857 -0.14157 2 1PX 0.01522 0.00411 0.05111 0.11103 0.59156 3 1PY 0.24074 0.10044 0.07775 0.34611 0.07649 4 1PZ -0.27838 0.05944 0.03019 0.12267 0.02811 5 2 H 1S -0.28485 -0.01172 -0.01901 0.11527 -0.07079 6 3 H 1S 0.19663 -0.04017 -0.00760 0.07846 -0.05682 7 4 C 1S -0.01005 0.04998 -0.03807 0.11973 0.14009 8 1PX 0.01177 -0.00234 0.04986 -0.10264 0.59136 9 1PY -0.24070 0.10026 -0.07841 0.34808 -0.08738 10 1PZ 0.27841 0.05952 -0.02991 0.12108 -0.03171 11 5 H 1S -0.19461 -0.04071 0.00784 0.07979 0.05640 12 6 H 1S 0.28556 -0.01096 0.01879 0.11472 0.07012 13 7 C 1S -0.01657 0.00419 0.00473 -0.08011 0.05173 14 1PX -0.02230 -0.01034 0.00269 -0.07756 0.13451 15 1PY 0.25949 0.22764 0.25069 0.19694 -0.09445 16 1PZ -0.08401 0.59332 0.64126 -0.10669 -0.01796 17 8 H 1S 0.18508 -0.01134 -0.00533 -0.13028 -0.07463 18 9 C 1S 0.01646 0.00414 -0.00463 -0.08025 -0.05278 19 1PX -0.02544 0.01235 0.00032 0.08073 0.13658 20 1PY -0.25925 0.22764 -0.25097 0.19598 0.09388 21 1PZ 0.08346 0.59317 -0.64119 -0.10644 0.01798 22 10 H 1S -0.18549 -0.01124 0.00540 -0.13025 0.07481 23 11 C 1S -0.01478 -0.00829 -0.01454 -0.06333 -0.08306 24 1PX -0.01142 0.04300 0.01601 0.06227 0.19042 25 1PY -0.24011 -0.04462 0.01439 0.47951 0.04673 26 1PZ 0.20887 -0.18205 -0.00396 0.04579 0.08099 27 12 H 1S 0.16798 -0.18426 -0.11195 -0.00160 -0.01375 28 13 H 1S -0.07277 0.08327 0.03457 -0.01538 -0.15988 29 14 C 1S 0.01440 -0.00835 0.01445 -0.06325 0.08512 30 1PX -0.00857 -0.04345 0.01570 -0.05489 0.19252 31 1PY 0.24068 -0.04419 -0.01474 0.48014 -0.05153 32 1PZ -0.20878 -0.18237 0.00417 0.04423 -0.08286 33 15 H 1S -0.16748 -0.18454 0.11212 -0.00146 0.01554 34 16 H 1S 0.07354 0.08370 -0.03476 -0.01474 0.15994 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.09761 0.15213 0.24517 -0.03014 0.03613 2 1PX -0.06017 0.06381 -0.24100 -0.00065 -0.10937 3 1PY -0.18574 0.31269 0.23992 -0.16378 0.06449 4 1PZ -0.13586 0.10302 0.15476 0.33425 -0.16446 5 2 H 1S 0.04927 0.06225 -0.02845 -0.31269 0.15610 6 3 H 1S -0.09943 0.00970 0.09412 0.34136 -0.14837 7 4 C 1S -0.09886 -0.15184 -0.24549 -0.02838 -0.03643 8 1PX 0.05312 0.05936 -0.24486 0.00045 -0.10896 9 1PY -0.18706 -0.31443 -0.23875 -0.15990 -0.05907 10 1PZ -0.13463 -0.10010 -0.14908 0.33960 0.15933 11 5 H 1S -0.09961 -0.00874 -0.09080 0.34425 0.14304 12 6 H 1S 0.04901 -0.06361 0.02607 -0.31566 -0.15000 13 7 C 1S -0.17047 -0.15858 0.07353 -0.05246 -0.11749 14 1PX -0.12725 -0.20058 0.29041 -0.03363 0.18314 15 1PY 0.31559 0.20050 -0.14631 0.05214 0.09793 16 1PZ -0.09549 -0.13990 -0.00380 -0.03595 0.03618 17 8 H 1S -0.08647 0.05485 -0.13806 0.00794 -0.06796 18 9 C 1S -0.16985 0.15867 -0.07418 -0.05200 0.11681 19 1PX 0.13015 -0.20386 0.29298 0.03375 0.18221 20 1PY 0.31241 -0.19797 0.14323 0.05060 -0.10184 21 1PZ -0.09544 0.13964 0.00379 -0.03697 -0.03531 22 10 H 1S -0.08723 -0.05451 0.13769 0.00757 0.06982 23 11 C 1S 0.24810 -0.01603 -0.17311 0.05519 0.02993 24 1PX -0.31413 -0.01681 0.25386 -0.19997 0.20735 25 1PY 0.08934 0.48046 -0.00081 0.04275 0.00443 26 1PZ -0.27905 -0.00163 0.22595 0.12088 -0.31871 27 12 H 1S 0.12130 0.01600 -0.11496 -0.18613 0.31358 28 13 H 1S 0.03609 0.02100 -0.03970 0.19738 -0.32230 29 14 C 1S 0.24733 0.01589 0.17389 0.05422 -0.03106 30 1PX 0.31440 -0.02405 0.25597 0.20071 0.20679 31 1PY 0.08365 -0.48026 -0.00215 0.04133 -0.00710 32 1PZ -0.27746 0.00335 -0.22487 0.12663 0.32072 33 15 H 1S 0.12123 -0.01668 0.11389 -0.19078 -0.31393 34 16 H 1S 0.03459 -0.02079 0.04060 0.20040 0.32408 26 27 28 29 30 V V V V V Eigenvalues -- 0.21382 0.22909 0.23239 0.23274 0.23831 1 1 C 1S -0.08500 0.01189 -0.13390 0.05881 0.09713 2 1PX -0.02536 0.01294 -0.06038 0.00448 0.04477 3 1PY 0.12633 0.17433 0.08237 -0.14709 -0.06852 4 1PZ -0.17954 -0.21318 0.11707 0.32256 -0.00903 5 2 H 1S 0.26123 0.21173 0.08535 -0.30924 -0.09847 6 3 H 1S -0.08820 -0.18119 0.19782 0.21043 -0.07823 7 4 C 1S -0.08495 -0.01310 -0.12413 -0.07816 0.09958 8 1PX 0.02767 0.01264 0.05982 0.01357 -0.04604 9 1PY 0.12373 -0.17255 0.06025 0.15646 -0.07004 10 1PZ -0.18061 0.21470 0.16662 -0.30098 -0.00670 11 5 H 1S -0.08787 0.18243 0.23010 -0.17713 -0.07879 12 6 H 1S 0.26117 -0.21079 0.03633 0.31822 -0.10215 13 7 C 1S -0.12949 0.39289 -0.17888 0.19381 -0.24391 14 1PX -0.08806 -0.20400 -0.11895 -0.09532 -0.22324 15 1PY -0.09352 0.01073 -0.16041 0.14368 -0.09964 16 1PZ 0.01948 -0.00653 0.08457 -0.02684 0.03351 17 8 H 1S 0.22112 -0.20357 0.31270 -0.20113 0.35088 18 9 C 1S -0.13132 -0.39289 -0.14243 -0.22219 -0.24323 19 1PX 0.08500 -0.20414 0.13243 -0.07525 0.22166 20 1PY -0.09332 -0.00847 -0.13849 -0.16771 -0.10129 21 1PZ 0.02006 0.00662 0.08006 0.04019 0.03337 22 10 H 1S 0.22070 0.20418 0.27600 0.25210 0.34912 23 11 C 1S -0.06006 -0.23171 -0.20045 -0.10979 0.27131 24 1PX -0.24948 -0.01797 -0.00841 0.01915 0.14996 25 1PY 0.01252 -0.05768 0.01991 0.02368 0.12452 26 1PZ 0.24022 0.01859 -0.25096 -0.22219 0.03182 27 12 H 1S -0.21253 0.13487 0.33481 0.26967 -0.18446 28 13 H 1S 0.34749 0.18160 0.05337 -0.00500 -0.27968 29 14 C 1S -0.05925 0.23055 -0.21786 0.07663 0.27111 30 1PX 0.24686 -0.01856 0.00593 0.01992 -0.14805 31 1PY 0.00954 0.05718 0.02189 -0.01822 0.12759 32 1PZ 0.23623 -0.02155 -0.28342 0.18032 0.03023 33 15 H 1S -0.20808 -0.13155 0.37524 -0.21385 -0.18354 34 16 H 1S 0.34348 -0.18296 0.05283 0.01401 -0.27953 31 32 33 34 V V V V Eigenvalues -- 0.24065 0.24076 0.24221 0.24733 1 1 C 1S 0.10286 0.34425 0.38956 0.08259 2 1PX 0.07296 0.21037 0.03807 -0.04372 3 1PY -0.08564 -0.10944 -0.14636 -0.10576 4 1PZ -0.10479 -0.04583 -0.09400 -0.10003 5 2 H 1S -0.08399 -0.29931 -0.29770 -0.04740 6 3 H 1S -0.18401 -0.30775 -0.35196 -0.12125 7 4 C 1S -0.10805 0.34536 -0.38647 -0.08145 8 1PX 0.07783 -0.21097 0.03861 -0.04252 9 1PY 0.08644 -0.10766 0.14550 0.10619 10 1PZ 0.10469 -0.04176 0.09219 0.09937 11 5 H 1S 0.18877 -0.30631 0.34901 0.12020 12 6 H 1S 0.08807 -0.30121 0.29516 0.04623 13 7 C 1S -0.15788 -0.03514 -0.01356 0.18154 14 1PX 0.38051 -0.01835 -0.13107 -0.11618 15 1PY 0.22806 -0.04580 -0.17745 0.23221 16 1PZ -0.10168 0.00862 0.05936 -0.11398 17 8 H 1S -0.24726 0.05902 0.19816 -0.23420 18 9 C 1S 0.15845 -0.03237 0.01290 -0.18141 19 1PX 0.37670 0.02544 -0.12774 -0.11980 20 1PY -0.23232 -0.05036 0.17870 -0.23030 21 1PZ 0.10213 0.01064 -0.05962 0.11359 22 10 H 1S 0.24599 0.06404 -0.19700 0.23392 23 11 C 1S -0.05323 -0.21832 -0.07654 0.33588 24 1PX -0.25332 -0.09472 0.07662 0.11373 25 1PY 0.03820 0.10131 0.04173 0.02235 26 1PZ 0.04077 -0.02331 0.00471 0.12218 27 12 H 1S -0.00103 0.15568 0.05157 -0.29572 28 13 H 1S 0.24077 0.20169 -0.00376 -0.24025 29 14 C 1S 0.05879 -0.21716 0.07622 -0.33496 30 1PX -0.25592 0.09110 0.07577 0.11348 31 1PY -0.03606 0.09993 -0.04185 -0.02413 32 1PZ -0.03994 -0.02493 -0.00401 -0.12103 33 15 H 1S -0.00373 0.15638 -0.05165 0.29452 34 16 H 1S -0.24541 0.19657 0.00383 0.23962 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.01983 0.99593 3 1PY -0.03546 -0.02829 1.03223 4 1PZ -0.01257 -0.01257 -0.03497 1.12804 5 2 H 1S 0.50943 0.26448 -0.63096 0.49790 0.87780 6 3 H 1S 0.50539 0.25249 -0.12514 -0.80036 0.01492 7 4 C 1S 0.20387 -0.44170 0.03691 0.01770 -0.00776 8 1PX 0.44220 -0.74194 0.03303 0.01824 -0.00793 9 1PY 0.03146 -0.02272 0.09326 0.01097 -0.00528 10 1PZ 0.01530 -0.01363 0.01116 0.06650 -0.00922 11 5 H 1S -0.00663 0.00437 -0.00808 0.00288 0.03810 12 6 H 1S -0.00762 0.00783 -0.00516 -0.00933 -0.02390 13 7 C 1S 0.00011 0.00199 -0.00617 0.00741 0.03579 14 1PX 0.00307 0.00740 -0.01057 0.00778 0.02652 15 1PY 0.00369 0.00881 0.00678 -0.00031 -0.04340 16 1PZ 0.00258 -0.00288 -0.02786 -0.00139 0.02004 17 8 H 1S 0.02588 0.01928 0.04516 0.01623 -0.00914 18 9 C 1S -0.02033 0.01351 -0.01410 -0.00578 0.00632 19 1PX -0.00298 -0.01676 -0.01054 -0.00512 0.00182 20 1PY 0.02860 -0.00857 0.02874 0.01171 -0.00828 21 1PZ 0.02948 0.03491 0.06070 0.02089 -0.01389 22 10 H 1S 0.00836 -0.00370 0.00453 0.00278 0.00731 23 11 C 1S 0.19921 0.15917 0.38387 0.14227 -0.00896 24 1PX -0.20657 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0.01035 0.02942 -0.03383 0.06116 0.02076 17 8 H 1S 0.00312 0.00834 0.00374 0.00451 0.00271 18 9 C 1S 0.00353 0.00016 -0.00209 -0.00616 0.00734 19 1PX -0.00114 -0.00308 0.00736 0.01056 -0.00776 20 1PY -0.00622 0.00378 -0.00885 0.00692 -0.00021 21 1PZ -0.00636 0.00260 0.00256 -0.02776 -0.00141 22 10 H 1S 0.00262 0.02596 -0.01864 0.04561 0.01605 23 11 C 1S 0.00073 -0.00055 -0.00430 -0.00691 -0.00342 24 1PX -0.00157 0.01076 0.02279 -0.00538 -0.00222 25 1PY 0.00517 -0.00227 0.02041 0.00893 0.00417 26 1PZ 0.00736 -0.00868 0.00401 -0.00307 -0.00137 27 12 H 1S 0.05916 -0.00624 0.00521 -0.01070 -0.00301 28 13 H 1S -0.01520 0.03550 0.05797 0.00755 0.00425 29 14 C 1S 0.01958 0.19923 -0.15367 0.38692 0.14031 30 1PX 0.01555 0.20174 -0.04684 0.31018 0.11023 31 1PY -0.03109 -0.36300 0.26309 -0.52158 -0.22974 32 1PZ -0.00787 -0.14360 0.10039 -0.23083 -0.01596 33 15 H 1S 0.00218 0.00237 0.00121 0.00135 -0.00915 34 16 H 1S -0.00582 -0.01075 -0.00520 -0.01092 -0.00130 11 12 13 14 15 11 5 H 1S 0.87187 12 6 H 1S 0.01493 0.87778 13 7 C 1S 0.00356 0.00623 1.11046 14 1PX 0.00106 -0.00192 0.04390 1.00440 15 1PY -0.00626 -0.00811 0.04547 0.03282 1.02251 16 1PZ -0.00647 -0.01373 -0.01427 -0.01155 -0.00449 17 8 H 1S 0.00269 0.00727 0.57468 0.44197 0.61561 18 9 C 1S 0.00041 0.03568 0.32316 -0.50980 -0.00448 19 1PX -0.00002 -0.02714 0.50965 -0.60678 0.00934 20 1PY 0.00369 -0.04292 -0.01179 0.00235 0.24318 21 1PZ 0.01071 0.01983 0.00564 0.00336 0.28780 22 10 H 1S 0.00299 -0.00912 -0.01879 0.02018 0.00316 23 11 C 1S 0.01998 0.01874 0.22989 0.20048 -0.35973 24 1PX -0.01629 -0.01661 -0.24553 -0.11204 0.31960 25 1PY -0.03142 -0.03072 0.37980 0.31324 -0.41761 26 1PZ -0.00813 -0.01244 -0.16563 -0.13292 0.25037 27 12 H 1S 0.00226 0.00432 0.00336 -0.00166 0.01643 28 13 H 1S -0.00596 -0.00548 -0.00724 0.00196 0.00106 29 14 C 1S 0.00064 -0.00896 -0.00180 0.00745 0.00456 30 1PX 0.00157 -0.00886 -0.01015 0.01839 -0.01271 31 1PY 0.00511 0.00109 -0.00048 0.02193 0.00497 32 1PZ 0.00738 0.00193 -0.00516 -0.00492 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34 16 H 1S -0.00292 -0.00156 0.00441 0.51143 -0.79684 31 32 33 34 31 1PY 0.98623 32 1PZ -0.00299 1.11559 33 15 H 1S 0.00181 0.84200 0.85917 34 16 H 1S 0.03087 -0.27308 0.01887 0.87130 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.00000 0.99593 3 1PY 0.00000 0.00000 1.03223 4 1PZ 0.00000 0.00000 0.00000 1.12804 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 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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 1PZ 1.01881 22 10 H 1S 0.00000 0.86558 23 11 C 1S 0.00000 0.00000 1.08169 24 1PX 0.00000 0.00000 0.00000 1.07158 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98620 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 1.11531 27 12 H 1S 0.00000 0.85913 28 13 H 1S 0.00000 0.00000 0.87131 29 14 C 1S 0.00000 0.00000 0.00000 1.08171 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07126 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 0.98623 32 1PZ 0.00000 1.11559 33 15 H 1S 0.00000 0.00000 0.85917 34 16 H 1S 0.00000 0.00000 0.00000 0.87130 Gross orbital populations: 1 1 1 C 1S 1.08718 2 1PX 0.99593 3 1PY 1.03223 4 1PZ 1.12804 5 2 H 1S 0.87780 6 3 H 1S 0.87177 7 4 C 1S 1.08719 8 1PX 0.99685 9 1PY 1.03106 10 1PZ 1.12832 11 5 H 1S 0.87187 12 6 H 1S 0.87778 13 7 C 1S 1.11046 14 1PX 1.00440 15 1PY 1.02251 16 1PZ 1.01885 17 8 H 1S 0.86556 18 9 C 1S 1.11046 19 1PX 1.00340 20 1PY 1.02346 21 1PZ 1.01881 22 10 H 1S 0.86558 23 11 C 1S 1.08169 24 1PX 1.07158 25 1PY 0.98620 26 1PZ 1.11531 27 12 H 1S 0.85913 28 13 H 1S 0.87131 29 14 C 1S 1.08171 30 1PX 1.07126 31 1PY 0.98623 32 1PZ 1.11559 33 15 H 1S 0.85917 34 16 H 1S 0.87130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243379 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243421 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871870 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877784 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.156234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.871309 0.000000 0.000000 0.000000 14 C 0.000000 4.254791 0.000000 0.000000 15 H 0.000000 0.000000 0.859172 0.000000 16 H 0.000000 0.000000 0.000000 0.871297 Mulliken charges: 1 1 C -0.243379 2 H 0.122200 3 H 0.128229 4 C -0.243421 5 H 0.128130 6 H 0.122216 7 C -0.156234 8 H 0.134441 9 C -0.156131 10 H 0.134424 11 C -0.254778 12 H 0.140873 13 H 0.128691 14 C -0.254791 15 H 0.140828 16 H 0.128703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007050 4 C 0.006924 7 C -0.021793 9 C -0.021707 11 C 0.014785 14 C 0.014740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -0.4673 Z= 0.2187 Tot= 0.5159 N-N= 1.464663843089D+02 E-N=-2.510003372538D+02 KE=-2.116442339130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074411 -1.101752 2 O -0.947597 -0.976025 3 O -0.945324 -0.963992 4 O -0.796623 -0.808121 5 O -0.758697 -0.774659 6 O -0.624849 -0.660249 7 O -0.616106 -0.612697 8 O -0.592626 -0.598297 9 O -0.513337 -0.470863 10 O -0.499025 -0.526558 11 O -0.495639 -0.489366 12 O -0.471670 -0.475168 13 O -0.469718 -0.482293 14 O -0.420035 -0.428996 15 O -0.416543 -0.418326 16 O -0.395602 -0.424622 17 O -0.347983 -0.370226 18 V 0.054566 -0.251918 19 V 0.147624 -0.186530 20 V 0.156828 -0.184000 21 V 0.170538 -0.193606 22 V 0.171494 -0.167370 23 V 0.186975 -0.185641 24 V 0.201809 -0.242802 25 V 0.211601 -0.222593 26 V 0.213815 -0.234894 27 V 0.229086 -0.222805 28 V 0.232387 -0.227626 29 V 0.232737 -0.215983 30 V 0.238311 -0.227111 31 V 0.240654 -0.175032 32 V 0.240756 -0.235220 33 V 0.242215 -0.233290 34 V 0.247330 -0.211111 Total kinetic energy from orbitals=-2.116442339130D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C6H10|KS5214|22-Nov-2016| 0||# freq pm6 gfprint pop=full opt=noeigen||Title Card Required||0,1|C ,-1.2654153532,-0.704254043,-0.0979681791|H,-2.0808578551,-1.033373494 5,0.5724554331|H,-1.5500831828,-1.0444314824,-1.1129454238|C,-1.183910 2587,0.8342970466,-0.0977441325|H,-1.4387352464,1.2031061037,-1.110629 2677|H,-1.9551522519,1.2472188871,0.5786231102|C,1.2460093089,-0.73827 23171,-0.2619140117|H,2.0294932557,-1.3780417598,-0.6526393908|C,1.317 6135709,0.5973995183,-0.266760527|H,2.1649009332,1.1467871762,-0.66192 09882|C,0.0367818677,-1.4179510997,0.3097043609|H,0.1242475771,-1.4271 014293,1.4171102731|H,-0.0080853831,-2.4783365574,-0.0017335067|C,0.18 90407814,1.407043887,0.3004450028|H,0.2802591868,1.4162959058,1.407596 4594|H,0.2572310795,2.4634792284,-0.020141992||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0017803|RMSD=4.342e-009|RMSF=4.916e-006|Dipole=-0.17 72281,0.0103994,0.0984111|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:00:26 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2654153532,-0.704254043,-0.0979681791 H,0,-2.0808578551,-1.0333734945,0.5724554331 H,0,-1.5500831828,-1.0444314824,-1.1129454238 C,0,-1.1839102587,0.8342970466,-0.0977441325 H,0,-1.4387352464,1.2031061037,-1.1106292677 H,0,-1.9551522519,1.2472188871,0.5786231102 C,0,1.2460093089,-0.7382723171,-0.2619140117 H,0,2.0294932557,-1.3780417598,-0.6526393908 C,0,1.3176135709,0.5973995183,-0.266760527 H,0,2.1649009332,1.1467871762,-0.6619209882 C,0,0.0367818677,-1.4179510997,0.3097043609 H,0,0.1242475771,-1.4271014293,1.4171102731 H,0,-0.0080853831,-2.4783365574,-0.0017335067 C,0,0.1890407814,1.407043887,0.3004450028 H,0,0.2802591868,1.4162959058,1.4075964594 H,0,0.2572310795,2.4634792284,-0.020141992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1058 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1077 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5407 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5399 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1077 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1058 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3376 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.5003 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1061 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1061 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9399 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6421 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.9748 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6877 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.5164 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 114.7114 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6747 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6385 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 114.7459 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.5247 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.9515 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 123.3099 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 116.8947 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 119.795 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 123.3023 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 119.8174 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 116.8798 calculate D2E/DX2 analytically ! ! A19 A(1,11,7) 111.7614 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 109.5305 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 109.6016 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 108.6675 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 111.0832 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 106.0205 calculate D2E/DX2 analytically ! ! A25 A(4,14,9) 111.8498 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.5107 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.5867 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 108.6326 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 111.0676 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0114 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -114.941 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.4186 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 123.3864 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.4345 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.7941 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.2381 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 122.0827 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -122.5577 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,14) 0.41 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,7) -162.9461 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -42.4636 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) 73.4594 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,7) 82.1296 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -157.3879 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,13) -41.4648 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,7) -39.6119 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) 80.8706 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,13) -163.2063 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,9) 39.0144 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -81.4682 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 162.6394 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,9) -82.74 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 156.7774 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 40.8851 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,9) 162.3504 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 41.8678 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -74.0246 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0054 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) -179.7279 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) 179.7881 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0549 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,1) -138.6053 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) 100.4096 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) -15.8512 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,1) 41.5983 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) -79.3868 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) 164.3524 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,4) -41.4891 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 79.504 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -164.2759 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,4) 138.7609 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -100.246 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 15.974 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265415 -0.704254 -0.097968 2 1 0 -2.080858 -1.033373 0.572455 3 1 0 -1.550083 -1.044431 -1.112945 4 6 0 -1.183910 0.834297 -0.097744 5 1 0 -1.438735 1.203106 -1.110629 6 1 0 -1.955152 1.247219 0.578623 7 6 0 1.246009 -0.738272 -0.261914 8 1 0 2.029493 -1.378042 -0.652639 9 6 0 1.317614 0.597400 -0.266761 10 1 0 2.164901 1.146787 -0.661921 11 6 0 0.036782 -1.417951 0.309704 12 1 0 0.124248 -1.427101 1.417110 13 1 0 -0.008085 -2.478337 -0.001734 14 6 0 0.189041 1.407044 0.300445 15 1 0 0.280259 1.416296 1.407596 16 1 0 0.257231 2.463479 -0.020142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105773 0.000000 3 H 1.107671 1.767037 0.000000 4 C 1.540708 2.177585 2.166642 0.000000 5 H 2.166459 2.871748 2.250295 1.107652 0.000000 6 H 2.177558 2.284063 2.877003 1.105799 1.766977 7 C 2.517000 3.442572 2.938728 2.899040 3.420105 8 H 3.408529 4.302864 3.624437 3.940598 4.347492 9 C 2.897384 3.861776 3.411059 2.518394 2.945582 10 H 3.938460 4.929833 4.336585 3.410349 3.631901 11 C 1.539895 2.168256 2.163698 2.593979 3.326325 12 H 2.179251 2.393941 3.057941 3.019931 3.968674 13 H 2.176582 2.591138 2.380889 3.516436 4.102369 14 C 2.594563 3.343960 3.321439 1.539996 2.163880 15 H 3.025321 3.503315 3.969693 2.179120 3.056444 16 H 3.515543 4.248036 4.094636 2.176498 2.377815 6 7 8 9 10 6 H 0.000000 7 C 3.859548 0.000000 8 H 4.928022 1.084352 0.000000 9 C 3.442083 1.337599 2.134957 0.000000 10 H 4.303937 2.134904 2.528474 1.084377 0.000000 11 C 3.338151 1.500314 2.213277 2.456518 3.471430 12 H 3.489836 2.133532 2.813580 2.891046 3.887356 13 H 4.243542 2.160618 2.405422 3.359742 4.277761 14 C 2.168062 2.456789 3.471648 1.500308 2.213121 15 H 2.390157 2.891730 3.887508 2.133112 2.812012 16 H 2.594696 3.359665 4.277645 2.160436 2.405153 11 12 13 14 15 11 C 0.000000 12 H 1.110892 0.000000 13 H 1.106085 1.770798 0.000000 14 C 2.829110 3.046887 3.902096 0.000000 15 H 3.049197 2.847690 4.151809 1.110941 0.000000 16 H 3.901653 4.149698 4.948967 1.106111 1.770751 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 0.761632 -1.219102 -0.177511 2 1 0 1.129671 -2.062317 0.435897 3 1 0 1.112562 -1.417535 -1.209212 4 6 0 -0.779040 -1.209422 -0.173419 5 1 0 -1.137712 -1.411221 -1.201779 6 1 0 -1.154281 -2.043495 0.448119 7 6 0 0.678594 1.296515 -0.169151 8 1 0 1.280461 2.133790 -0.504627 9 6 0 -0.658969 1.306106 -0.170571 10 1 0 -1.247947 2.151983 -0.507427 11 6 0 1.414903 0.083922 0.319122 12 1 0 1.422277 0.095747 1.429927 13 1 0 2.475580 0.109817 0.006523 14 6 0 -1.414128 0.104952 0.317164 15 1 0 -1.425312 0.119678 1.427952 16 1 0 -2.473253 0.145726 0.000822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093013 4.6008153 2.5802834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.439276735884 -2.303768000619 -0.335446494609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.134769643461 -3.897213853277 0.823726492865 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 H3 Shell 3 S 6 bf 6 - 6 2.102437859600 -2.678753691514 -2.285079404471 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 C4 Shell 4 SP 6 bf 7 - 10 -1.472172598666 -2.285476876038 -0.327714882934 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 11 - 11 -2.149964034135 -2.666821823712 -2.271033279761 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 12 - 12 -2.181274623640 -3.861645016303 0.846821353608 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 C7 Shell 7 SP 6 bf 13 - 16 1.282357070537 2.450057375852 -0.319649890812 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 H8 Shell 8 S 6 bf 17 - 17 2.419719890732 4.032279642142 -0.953607403099 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 C9 Shell 9 SP 6 bf 18 - 21 -1.245271474690 2.468182948535 -0.322332088351 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 H10 Shell 10 S 6 bf 22 - 22 -2.358277553102 4.066659173903 -0.958897244407 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 2.673779766290 0.158590295092 0.603053048014 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 2.687714011034 0.180936252998 2.702170186369 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 4.678168240978 0.207523782998 0.012325890929 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 -2.672314954888 0.198329983342 0.599353987818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.693448950997 0.226159306341 2.698438093035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -4.673771750733 0.275381869438 0.001553240173 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 146.4663843089 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS-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) = -0.178032374293E-02 A.U. after 2 cycles NFock= 1 Conv=0.83D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07441 -0.94760 -0.94532 -0.79662 -0.75870 Alpha occ. eigenvalues -- -0.62485 -0.61611 -0.59263 -0.51334 -0.49903 Alpha occ. eigenvalues -- -0.49564 -0.47167 -0.46972 -0.42003 -0.41654 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05457 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21382 0.22909 Alpha virt. eigenvalues -- 0.23239 0.23274 0.23831 0.24065 0.24076 Alpha virt. eigenvalues -- 0.24221 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07441 -0.94760 -0.94532 -0.79662 -0.75870 1 1 C 1S 0.35645 -0.24253 -0.38445 -0.19748 -0.34947 2 1PX -0.04791 -0.14781 0.07140 0.14660 -0.18656 3 1PY 0.07708 -0.07662 0.06814 0.15883 0.06397 4 1PZ 0.02040 -0.02740 0.00561 0.09196 0.00627 5 2 H 1S 0.13561 -0.11370 -0.18902 -0.10202 -0.22120 6 3 H 1S 0.14219 -0.11385 -0.17220 -0.12815 -0.20118 7 4 C 1S 0.35626 0.24500 -0.38320 -0.19701 0.34955 8 1PX 0.04907 -0.14637 -0.07125 -0.14442 -0.18740 9 1PY 0.07642 0.07831 0.06949 0.16092 -0.06192 10 1PZ 0.01987 0.02733 0.00612 0.09182 -0.00478 11 5 H 1S 0.14198 0.11509 -0.17191 -0.12800 0.20124 12 6 H 1S 0.13566 0.11484 -0.18830 -0.10147 0.22134 13 7 C 1S 0.35195 -0.20013 0.43252 -0.20237 0.28144 14 1PX -0.07265 -0.15468 -0.13530 0.20271 0.20578 15 1PY -0.09467 0.07943 0.05163 -0.16801 0.01254 16 1PZ 0.02956 -0.02940 0.00050 0.09592 0.01287 17 8 H 1S 0.10934 -0.10076 0.18295 -0.11806 0.20166 18 9 C 1S 0.35186 0.19749 0.43392 -0.20279 -0.28077 19 1PX 0.07127 -0.15684 0.13493 -0.20500 0.20632 20 1PY -0.09559 -0.07741 0.04919 -0.16497 -0.01487 21 1PZ 0.02978 0.02932 0.00097 0.09550 -0.01241 22 10 H 1S 0.10932 0.09968 0.18368 -0.11832 -0.20128 23 11 C 1S 0.35658 -0.46414 0.01382 0.36672 0.07331 24 1PX -0.09273 -0.02179 -0.02286 0.11420 0.00926 25 1PY -0.00511 0.00834 0.18631 0.01339 0.27927 26 1PZ -0.03745 0.02484 -0.00109 0.08387 0.01357 27 12 H 1S 0.14658 -0.19382 0.00595 0.21349 0.04102 28 13 H 1S 0.12784 -0.22528 -0.00239 0.21383 0.03975 29 14 C 1S 0.35633 0.46447 0.01683 0.36622 -0.07387 30 1PX 0.09265 -0.02210 0.02547 -0.11408 0.00547 31 1PY -0.00650 -0.00924 0.18607 0.01487 -0.27966 32 1PZ -0.03709 -0.02452 -0.00147 0.08353 -0.01245 33 15 H 1S 0.14646 0.19419 0.00729 0.21331 -0.04101 34 16 H 1S 0.12778 0.22549 -0.00095 0.21345 -0.04022 6 7 8 9 10 O O O O O Eigenvalues -- -0.62485 -0.61611 -0.59263 -0.51334 -0.49903 1 1 C 1S 0.18450 -0.00281 0.00571 -0.00694 0.05811 2 1PX 0.07817 0.16720 -0.01266 -0.28712 0.00164 3 1PY -0.10920 -0.17002 -0.20987 -0.23906 -0.13744 4 1PZ -0.11573 -0.10040 0.38234 -0.16150 0.22315 5 2 H 1S 0.11625 0.08615 0.25534 -0.00549 0.20347 6 3 H 1S 0.18468 0.11926 -0.21624 0.07123 -0.10559 7 4 C 1S -0.18460 -0.00058 0.00281 -0.00758 -0.05870 8 1PX 0.07671 -0.17070 0.01320 0.28336 -0.00036 9 1PY 0.10990 -0.16917 -0.20739 -0.24133 0.13722 10 1PZ 0.10789 -0.10160 0.38497 -0.16424 -0.22371 11 5 H 1S -0.18004 0.12260 -0.21858 0.07269 0.10544 12 6 H 1S -0.11839 0.08642 0.25427 -0.00844 -0.20379 13 7 C 1S 0.26377 0.02047 0.01304 0.01789 0.08298 14 1PX 0.17831 0.23231 -0.07329 0.27950 0.03074 15 1PY 0.11841 0.29291 0.19399 -0.08464 0.07578 16 1PZ -0.08011 -0.13854 0.07266 0.21922 0.04469 17 8 H 1S 0.27233 0.27134 0.06296 0.02952 0.09283 18 9 C 1S -0.26389 0.02349 0.00986 0.01666 -0.08319 19 1PX 0.17260 -0.22974 0.07803 -0.28051 0.03796 20 1PY -0.12005 0.29770 0.19089 -0.08211 -0.07450 21 1PZ 0.07794 -0.14007 0.07439 0.21839 -0.04538 22 10 H 1S -0.27003 0.27454 0.05916 0.02772 -0.09519 23 11 C 1S -0.21225 0.02478 -0.02088 -0.01673 -0.03672 24 1PX -0.12550 0.33785 0.00937 -0.03768 -0.25610 25 1PY 0.06766 0.00686 -0.06137 0.39747 0.00487 26 1PZ -0.22748 -0.05883 0.30735 0.14875 0.37396 27 12 H 1S -0.24372 -0.02330 0.19967 0.10354 0.25096 28 13 H 1S -0.13518 0.23974 -0.06321 -0.05847 -0.28400 29 14 C 1S 0.21286 0.02208 -0.01799 -0.01612 0.03715 30 1PX -0.13094 -0.33585 -0.01216 0.04117 -0.25768 31 1PY -0.06459 0.01236 -0.05989 0.39708 -0.00712 32 1PZ 0.22218 -0.06236 0.31222 0.14377 -0.37291 33 15 H 1S 0.24076 -0.02602 0.20418 0.10092 -0.24944 34 16 H 1S 0.13873 0.23789 -0.06223 -0.05596 0.28573 11 12 13 14 15 O O O O O Eigenvalues -- -0.49564 -0.47167 -0.46972 -0.42003 -0.41654 1 1 C 1S 0.07658 -0.04073 0.02860 0.00149 -0.01837 2 1PX -0.29783 0.00222 -0.10450 0.02218 0.44204 3 1PY 0.24858 -0.27577 0.20859 0.24267 0.03368 4 1PZ 0.19686 0.04828 -0.25256 0.34987 -0.02210 5 2 H 1S -0.09580 0.16219 -0.24753 0.01375 0.08205 6 3 H 1S -0.20133 -0.01662 0.14640 -0.29709 0.11860 7 4 C 1S 0.07602 0.04121 0.02833 -0.00066 -0.01847 8 1PX 0.30197 0.00746 0.10555 0.03437 -0.44084 9 1PY 0.24549 0.27776 0.20560 -0.24402 0.03161 10 1PZ 0.19401 -0.04991 -0.25077 -0.34946 -0.03398 11 5 H 1S -0.20197 0.01565 0.14360 0.29387 0.13012 12 6 H 1S -0.09544 -0.16368 -0.24593 -0.01977 0.07988 13 7 C 1S -0.02817 -0.03662 -0.06289 0.01224 0.01306 14 1PX 0.34888 0.00510 -0.09676 -0.00264 0.26333 15 1PY 0.10639 0.27902 0.28614 0.15525 0.01659 16 1PZ -0.15565 -0.08460 0.05375 -0.12855 0.08661 17 8 H 1S 0.23143 0.17462 0.07809 0.14607 0.12444 18 9 C 1S -0.02919 0.03637 -0.06242 -0.01295 0.01275 19 1PX -0.34660 0.00183 0.10049 0.00480 -0.26341 20 1PY 0.11059 -0.27750 0.28732 -0.15479 0.01399 21 1PZ -0.15672 0.08441 0.05321 0.12588 0.09066 22 10 H 1S 0.23031 -0.17419 0.08028 -0.15029 0.11865 23 11 C 1S 0.01306 -0.09706 0.00629 0.02375 -0.00244 24 1PX -0.13375 0.43198 -0.00270 -0.02298 -0.33026 25 1PY -0.06145 -0.00969 -0.17446 -0.34440 -0.03400 26 1PZ -0.10978 0.13638 0.31340 -0.17336 0.03286 27 12 H 1S -0.07627 0.05468 0.24612 -0.13176 0.02816 28 13 H 1S -0.06651 0.24204 -0.06856 0.02823 -0.27694 29 14 C 1S 0.01349 0.09741 0.00551 -0.02338 -0.00318 30 1PX 0.12963 0.43233 -0.00103 -0.02959 0.32884 31 1PY -0.06300 0.00105 -0.17572 0.34479 -0.02636 32 1PZ -0.11281 -0.13486 0.31534 0.17199 0.03793 33 15 H 1S -0.07872 -0.05455 0.24683 0.13151 0.03100 34 16 H 1S -0.06292 -0.24172 -0.06932 -0.01899 -0.27721 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05457 0.14762 0.15683 1 1 C 1S 0.00964 0.05003 0.03818 0.11857 -0.14157 2 1PX 0.01522 0.00411 0.05111 0.11103 0.59156 3 1PY 0.24074 0.10044 0.07775 0.34611 0.07649 4 1PZ -0.27838 0.05944 0.03019 0.12267 0.02811 5 2 H 1S -0.28485 -0.01172 -0.01901 0.11527 -0.07079 6 3 H 1S 0.19663 -0.04017 -0.00760 0.07846 -0.05682 7 4 C 1S -0.01005 0.04998 -0.03807 0.11973 0.14009 8 1PX 0.01177 -0.00234 0.04986 -0.10264 0.59136 9 1PY -0.24070 0.10026 -0.07841 0.34808 -0.08738 10 1PZ 0.27841 0.05952 -0.02991 0.12108 -0.03171 11 5 H 1S -0.19461 -0.04071 0.00784 0.07979 0.05640 12 6 H 1S 0.28556 -0.01096 0.01879 0.11472 0.07012 13 7 C 1S -0.01657 0.00419 0.00473 -0.08011 0.05173 14 1PX -0.02230 -0.01034 0.00269 -0.07756 0.13451 15 1PY 0.25949 0.22764 0.25069 0.19694 -0.09445 16 1PZ -0.08401 0.59332 0.64126 -0.10669 -0.01796 17 8 H 1S 0.18508 -0.01134 -0.00533 -0.13028 -0.07463 18 9 C 1S 0.01646 0.00414 -0.00463 -0.08025 -0.05278 19 1PX -0.02544 0.01235 0.00032 0.08073 0.13658 20 1PY -0.25925 0.22764 -0.25097 0.19598 0.09388 21 1PZ 0.08346 0.59317 -0.64119 -0.10644 0.01798 22 10 H 1S -0.18549 -0.01124 0.00540 -0.13025 0.07481 23 11 C 1S -0.01478 -0.00829 -0.01454 -0.06333 -0.08306 24 1PX -0.01142 0.04300 0.01601 0.06227 0.19042 25 1PY -0.24011 -0.04462 0.01439 0.47951 0.04673 26 1PZ 0.20887 -0.18205 -0.00396 0.04579 0.08099 27 12 H 1S 0.16798 -0.18426 -0.11195 -0.00160 -0.01375 28 13 H 1S -0.07277 0.08327 0.03457 -0.01538 -0.15988 29 14 C 1S 0.01440 -0.00835 0.01445 -0.06325 0.08512 30 1PX -0.00857 -0.04345 0.01570 -0.05489 0.19252 31 1PY 0.24068 -0.04419 -0.01474 0.48014 -0.05153 32 1PZ -0.20878 -0.18237 0.00417 0.04423 -0.08286 33 15 H 1S -0.16748 -0.18454 0.11212 -0.00146 0.01554 34 16 H 1S 0.07354 0.08370 -0.03476 -0.01474 0.15994 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.09761 0.15213 0.24517 -0.03014 0.03613 2 1PX -0.06017 0.06381 -0.24100 -0.00065 -0.10937 3 1PY -0.18574 0.31269 0.23992 -0.16378 0.06449 4 1PZ -0.13586 0.10302 0.15476 0.33425 -0.16446 5 2 H 1S 0.04927 0.06225 -0.02845 -0.31269 0.15610 6 3 H 1S -0.09943 0.00970 0.09412 0.34136 -0.14837 7 4 C 1S -0.09886 -0.15184 -0.24549 -0.02838 -0.03643 8 1PX 0.05312 0.05936 -0.24486 0.00045 -0.10896 9 1PY -0.18706 -0.31443 -0.23875 -0.15990 -0.05907 10 1PZ -0.13463 -0.10010 -0.14908 0.33960 0.15933 11 5 H 1S -0.09961 -0.00874 -0.09080 0.34425 0.14303 12 6 H 1S 0.04901 -0.06361 0.02607 -0.31566 -0.15000 13 7 C 1S -0.17047 -0.15858 0.07353 -0.05246 -0.11749 14 1PX -0.12725 -0.20058 0.29041 -0.03363 0.18314 15 1PY 0.31559 0.20050 -0.14631 0.05214 0.09793 16 1PZ -0.09549 -0.13990 -0.00380 -0.03595 0.03618 17 8 H 1S -0.08647 0.05485 -0.13806 0.00794 -0.06796 18 9 C 1S -0.16985 0.15867 -0.07418 -0.05200 0.11681 19 1PX 0.13015 -0.20386 0.29298 0.03375 0.18221 20 1PY 0.31241 -0.19797 0.14323 0.05060 -0.10184 21 1PZ -0.09544 0.13964 0.00379 -0.03697 -0.03531 22 10 H 1S -0.08723 -0.05451 0.13769 0.00757 0.06982 23 11 C 1S 0.24810 -0.01603 -0.17311 0.05519 0.02993 24 1PX -0.31413 -0.01681 0.25386 -0.19997 0.20735 25 1PY 0.08934 0.48046 -0.00081 0.04275 0.00443 26 1PZ -0.27905 -0.00163 0.22595 0.12088 -0.31871 27 12 H 1S 0.12130 0.01600 -0.11496 -0.18613 0.31358 28 13 H 1S 0.03609 0.02100 -0.03970 0.19738 -0.32230 29 14 C 1S 0.24733 0.01589 0.17389 0.05422 -0.03106 30 1PX 0.31440 -0.02405 0.25597 0.20071 0.20679 31 1PY 0.08365 -0.48026 -0.00215 0.04133 -0.00710 32 1PZ -0.27746 0.00335 -0.22487 0.12663 0.32072 33 15 H 1S 0.12123 -0.01668 0.11389 -0.19078 -0.31393 34 16 H 1S 0.03459 -0.02079 0.04060 0.20040 0.32408 26 27 28 29 30 V V V V V Eigenvalues -- 0.21382 0.22909 0.23239 0.23274 0.23831 1 1 C 1S -0.08500 0.01189 -0.13390 0.05881 0.09713 2 1PX -0.02536 0.01294 -0.06038 0.00448 0.04477 3 1PY 0.12633 0.17433 0.08237 -0.14709 -0.06852 4 1PZ -0.17954 -0.21318 0.11706 0.32256 -0.00903 5 2 H 1S 0.26123 0.21173 0.08535 -0.30924 -0.09847 6 3 H 1S -0.08820 -0.18119 0.19782 0.21043 -0.07823 7 4 C 1S -0.08495 -0.01310 -0.12413 -0.07816 0.09958 8 1PX 0.02767 0.01264 0.05982 0.01357 -0.04604 9 1PY 0.12373 -0.17255 0.06025 0.15646 -0.07004 10 1PZ -0.18061 0.21470 0.16662 -0.30098 -0.00670 11 5 H 1S -0.08787 0.18243 0.23010 -0.17713 -0.07879 12 6 H 1S 0.26117 -0.21079 0.03633 0.31822 -0.10215 13 7 C 1S -0.12949 0.39289 -0.17888 0.19381 -0.24391 14 1PX -0.08806 -0.20400 -0.11895 -0.09532 -0.22324 15 1PY -0.09352 0.01073 -0.16041 0.14368 -0.09964 16 1PZ 0.01948 -0.00653 0.08457 -0.02684 0.03351 17 8 H 1S 0.22112 -0.20357 0.31270 -0.20113 0.35088 18 9 C 1S -0.13132 -0.39289 -0.14243 -0.22219 -0.24323 19 1PX 0.08500 -0.20414 0.13243 -0.07525 0.22166 20 1PY -0.09332 -0.00847 -0.13849 -0.16771 -0.10129 21 1PZ 0.02006 0.00662 0.08006 0.04019 0.03337 22 10 H 1S 0.22070 0.20418 0.27600 0.25210 0.34912 23 11 C 1S -0.06006 -0.23171 -0.20045 -0.10979 0.27131 24 1PX -0.24948 -0.01797 -0.00841 0.01915 0.14996 25 1PY 0.01252 -0.05768 0.01991 0.02368 0.12452 26 1PZ 0.24022 0.01859 -0.25096 -0.22219 0.03182 27 12 H 1S -0.21253 0.13487 0.33480 0.26967 -0.18446 28 13 H 1S 0.34749 0.18160 0.05337 -0.00500 -0.27968 29 14 C 1S -0.05925 0.23055 -0.21786 0.07663 0.27111 30 1PX 0.24686 -0.01856 0.00593 0.01992 -0.14805 31 1PY 0.00954 0.05718 0.02189 -0.01822 0.12759 32 1PZ 0.23623 -0.02155 -0.28343 0.18032 0.03023 33 15 H 1S -0.20808 -0.13155 0.37524 -0.21385 -0.18354 34 16 H 1S 0.34348 -0.18296 0.05283 0.01401 -0.27953 31 32 33 34 V V V V Eigenvalues -- 0.24065 0.24076 0.24221 0.24733 1 1 C 1S 0.10286 0.34425 0.38956 0.08259 2 1PX 0.07296 0.21037 0.03807 -0.04372 3 1PY -0.08564 -0.10944 -0.14636 -0.10576 4 1PZ -0.10479 -0.04583 -0.09400 -0.10003 5 2 H 1S -0.08399 -0.29931 -0.29770 -0.04740 6 3 H 1S -0.18401 -0.30775 -0.35196 -0.12125 7 4 C 1S -0.10805 0.34536 -0.38647 -0.08145 8 1PX 0.07783 -0.21097 0.03861 -0.04252 9 1PY 0.08644 -0.10766 0.14550 0.10619 10 1PZ 0.10469 -0.04176 0.09219 0.09937 11 5 H 1S 0.18877 -0.30631 0.34901 0.12020 12 6 H 1S 0.08807 -0.30121 0.29516 0.04623 13 7 C 1S -0.15788 -0.03514 -0.01356 0.18154 14 1PX 0.38051 -0.01835 -0.13107 -0.11618 15 1PY 0.22806 -0.04580 -0.17745 0.23221 16 1PZ -0.10168 0.00862 0.05936 -0.11398 17 8 H 1S -0.24726 0.05902 0.19816 -0.23420 18 9 C 1S 0.15845 -0.03238 0.01290 -0.18141 19 1PX 0.37670 0.02544 -0.12774 -0.11980 20 1PY -0.23232 -0.05036 0.17870 -0.23030 21 1PZ 0.10213 0.01064 -0.05962 0.11359 22 10 H 1S 0.24599 0.06404 -0.19700 0.23392 23 11 C 1S -0.05323 -0.21832 -0.07654 0.33588 24 1PX -0.25332 -0.09472 0.07662 0.11373 25 1PY 0.03820 0.10131 0.04173 0.02235 26 1PZ 0.04077 -0.02331 0.00471 0.12218 27 12 H 1S -0.00103 0.15568 0.05157 -0.29572 28 13 H 1S 0.24077 0.20169 -0.00376 -0.24025 29 14 C 1S 0.05879 -0.21716 0.07622 -0.33496 30 1PX -0.25592 0.09110 0.07577 0.11348 31 1PY -0.03606 0.09993 -0.04185 -0.02413 32 1PZ -0.03994 -0.02493 -0.00401 -0.12103 33 15 H 1S -0.00373 0.15638 -0.05165 0.29452 34 16 H 1S -0.24541 0.19657 0.00383 0.23962 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.01983 0.99593 3 1PY -0.03546 -0.02829 1.03223 4 1PZ -0.01257 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6 H 1S 0.01493 0.87778 13 7 C 1S 0.00356 0.00623 1.11046 14 1PX 0.00106 -0.00192 0.04390 1.00440 15 1PY -0.00626 -0.00811 0.04547 0.03282 1.02251 16 1PZ -0.00647 -0.01373 -0.01427 -0.01155 -0.00449 17 8 H 1S 0.00269 0.00727 0.57468 0.44197 0.61561 18 9 C 1S 0.00041 0.03568 0.32316 -0.50980 -0.00448 19 1PX -0.00002 -0.02714 0.50965 -0.60678 0.00934 20 1PY 0.00369 -0.04292 -0.01179 0.00235 0.24318 21 1PZ 0.01071 0.01983 0.00564 0.00336 0.28780 22 10 H 1S 0.00299 -0.00912 -0.01879 0.02018 0.00316 23 11 C 1S 0.01998 0.01874 0.22989 0.20048 -0.35973 24 1PX -0.01629 -0.01661 -0.24553 -0.11204 0.31960 25 1PY -0.03142 -0.03072 0.37980 0.31324 -0.41761 26 1PZ -0.00813 -0.01244 -0.16563 -0.13292 0.25037 27 12 H 1S 0.00226 0.00432 0.00336 -0.00166 0.01643 28 13 H 1S -0.00596 -0.00548 -0.00724 0.00196 0.00106 29 14 C 1S 0.00064 -0.00896 -0.00180 0.00745 0.00456 30 1PX 0.00157 -0.00886 -0.01015 0.01839 -0.01271 31 1PY 0.00511 0.00109 -0.00048 0.02193 0.00497 32 1PZ 0.00738 0.00193 -0.00516 -0.00492 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-0.00195 0.00104 21 22 23 24 25 21 1PZ 1.01881 22 10 H 1S -0.24803 0.86558 23 11 C 1S -0.01142 0.04484 1.08169 24 1PX 0.00671 -0.04343 0.04103 1.07158 25 1PY -0.01799 0.06706 -0.00522 0.00330 0.98620 26 1PZ -0.05533 -0.02622 0.02513 -0.04300 -0.00261 27 12 H 1S -0.10147 0.00243 0.50147 -0.02258 0.00011 28 13 H 1S 0.03480 -0.01149 0.51149 0.79812 0.01979 29 14 C 1S 0.13302 -0.01890 -0.02937 0.02117 0.00247 30 1PX 0.12703 -0.01378 -0.02117 0.01070 -0.00038 31 1PY 0.23185 -0.02367 0.00282 -0.00055 -0.05051 32 1PZ 0.05294 0.01790 0.01223 -0.01693 -0.00181 33 15 H 1S 0.03739 0.02886 0.00350 -0.00800 0.00104 34 16 H 1S -0.01398 -0.01608 0.01013 -0.00498 -0.00092 26 27 28 29 30 26 1PZ 1.11531 27 12 H 1S 0.84189 0.85913 28 13 H 1S -0.27025 0.01885 0.87131 29 14 C 1S 0.01228 0.00347 0.01015 1.08171 30 1PX 0.01698 0.00803 0.00501 -0.04112 1.07126 31 1PY -0.00222 0.00096 -0.00102 -0.00458 -0.00443 32 1PZ -0.01503 0.00671 -0.00293 0.02493 0.04277 33 15 H 1S 0.00662 0.02292 -0.00150 0.50140 0.01957 34 16 H 1S -0.00292 -0.00156 0.00441 0.51143 -0.79684 31 32 33 34 31 1PY 0.98623 32 1PZ -0.00299 1.11559 33 15 H 1S 0.00181 0.84200 0.85917 34 16 H 1S 0.03087 -0.27308 0.01887 0.87130 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08718 2 1PX 0.00000 0.99593 3 1PY 0.00000 0.00000 1.03223 4 1PZ 0.00000 0.00000 0.00000 1.12804 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87177 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99685 9 1PY 0.00000 0.00000 0.00000 1.03106 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12832 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87187 12 6 H 1S 0.00000 0.87778 13 7 C 1S 0.00000 0.00000 1.11046 14 1PX 0.00000 0.00000 0.00000 1.00440 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02251 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 1.01885 17 8 H 1S 0.00000 0.86556 18 9 C 1S 0.00000 0.00000 1.11046 19 1PX 0.00000 0.00000 0.00000 1.00340 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02346 21 1PZ 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 1PZ 1.01881 22 10 H 1S 0.00000 0.86558 23 11 C 1S 0.00000 0.00000 1.08169 24 1PX 0.00000 0.00000 0.00000 1.07158 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98620 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 1.11531 27 12 H 1S 0.00000 0.85913 28 13 H 1S 0.00000 0.00000 0.87131 29 14 C 1S 0.00000 0.00000 0.00000 1.08171 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07126 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 0.98623 32 1PZ 0.00000 1.11559 33 15 H 1S 0.00000 0.00000 0.85917 34 16 H 1S 0.00000 0.00000 0.00000 0.87130 Gross orbital populations: 1 1 1 C 1S 1.08718 2 1PX 0.99593 3 1PY 1.03223 4 1PZ 1.12804 5 2 H 1S 0.87780 6 3 H 1S 0.87177 7 4 C 1S 1.08719 8 1PX 0.99685 9 1PY 1.03106 10 1PZ 1.12832 11 5 H 1S 0.87187 12 6 H 1S 0.87778 13 7 C 1S 1.11046 14 1PX 1.00440 15 1PY 1.02251 16 1PZ 1.01885 17 8 H 1S 0.86556 18 9 C 1S 1.11046 19 1PX 1.00340 20 1PY 1.02346 21 1PZ 1.01881 22 10 H 1S 0.86558 23 11 C 1S 1.08169 24 1PX 1.07158 25 1PY 0.98620 26 1PZ 1.11531 27 12 H 1S 0.85913 28 13 H 1S 0.87131 29 14 C 1S 1.08171 30 1PX 1.07126 31 1PY 0.98623 32 1PZ 1.11559 33 15 H 1S 0.85917 34 16 H 1S 0.87130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243379 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243421 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871870 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877784 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.156234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.871309 0.000000 0.000000 0.000000 14 C 0.000000 4.254791 0.000000 0.000000 15 H 0.000000 0.000000 0.859172 0.000000 16 H 0.000000 0.000000 0.000000 0.871297 Mulliken charges: 1 1 C -0.243379 2 H 0.122200 3 H 0.128229 4 C -0.243421 5 H 0.128130 6 H 0.122216 7 C -0.156234 8 H 0.134441 9 C -0.156131 10 H 0.134424 11 C -0.254778 12 H 0.140873 13 H 0.128691 14 C -0.254791 15 H 0.140828 16 H 0.128703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007050 4 C 0.006924 7 C -0.021793 9 C -0.021707 11 C 0.014785 14 C 0.014740 APT charges: 1 1 C -0.218671 2 H 0.111907 3 H 0.116741 4 C -0.218691 5 H 0.116729 6 H 0.111832 7 C -0.143488 8 H 0.146480 9 C -0.143199 10 H 0.146440 11 C -0.271635 12 H 0.129673 13 H 0.129001 14 C -0.271792 15 H 0.129635 16 H 0.129012 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009977 4 C 0.009870 7 C 0.002992 9 C 0.003241 11 C -0.012962 14 C -0.013145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -0.4673 Z= 0.2187 Tot= 0.5159 N-N= 1.464663843089D+02 E-N=-2.510003372572D+02 KE=-2.116442339060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074411 -1.101752 2 O -0.947597 -0.976025 3 O -0.945324 -0.963992 4 O -0.796623 -0.808121 5 O -0.758697 -0.774659 6 O -0.624849 -0.660249 7 O -0.616106 -0.612697 8 O -0.592626 -0.598297 9 O -0.513337 -0.470863 10 O -0.499025 -0.526558 11 O -0.495639 -0.489366 12 O -0.471670 -0.475168 13 O -0.469718 -0.482293 14 O -0.420035 -0.428996 15 O -0.416543 -0.418326 16 O -0.395602 -0.424622 17 O -0.347983 -0.370226 18 V 0.054566 -0.251918 19 V 0.147624 -0.186530 20 V 0.156828 -0.184000 21 V 0.170538 -0.193606 22 V 0.171494 -0.167370 23 V 0.186975 -0.185641 24 V 0.201809 -0.242802 25 V 0.211601 -0.222593 26 V 0.213815 -0.234894 27 V 0.229086 -0.222805 28 V 0.232387 -0.227626 29 V 0.232737 -0.215983 30 V 0.238311 -0.227111 31 V 0.240654 -0.175032 32 V 0.240756 -0.235220 33 V 0.242215 -0.233290 34 V 0.247330 -0.211111 Total kinetic energy from orbitals=-2.116442339060D+01 Exact polarizability: 57.669 -0.139 38.403 0.004 -2.595 29.444 Approx polarizability: 41.068 -0.112 25.546 0.004 -2.188 20.651 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 --- -42.8829 -2.0322 -1.8735 -0.5572 -0.0043 0.2909 Low frequencies --- 1.1217 170.3286 366.9733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6824393 2.1077405 5.5075336 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 -- -42.8829 170.3286 366.9733 Red. masses -- 1.6153 1.7788 1.9826 Frc consts -- 0.0018 0.0304 0.1573 IR Inten -- 0.2866 0.0049 1.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.18 0.08 -0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.16 -0.05 -0.03 -0.01 7 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 9 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 10 1 -0.05 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 11 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 12 1 0.14 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 13 1 -0.01 0.00 -0.17 0.00 0.00 -0.41 -0.04 0.01 -0.31 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 15 1 0.15 -0.11 0.06 -0.37 0.01 -0.13 0.33 0.08 0.04 16 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.7704 507.7712 680.7942 Red. masses -- 2.9875 4.6313 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.3993 0.1218 4.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 2 1 -0.02 0.01 -0.17 0.12 -0.22 -0.05 0.00 -0.07 -0.14 3 1 -0.07 0.29 -0.07 0.18 -0.28 -0.05 -0.03 0.30 -0.01 4 6 -0.02 0.14 -0.01 0.20 0.19 0.06 -0.03 -0.05 -0.06 5 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.29 0.01 6 1 0.02 0.01 -0.17 0.13 0.22 0.06 0.00 0.07 0.14 7 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 8 1 -0.09 -0.18 -0.26 -0.07 -0.16 0.20 -0.01 -0.22 -0.20 9 6 -0.01 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 10 1 0.09 -0.18 -0.26 -0.06 0.16 -0.21 -0.01 0.22 0.20 11 6 0.20 0.01 0.06 -0.04 -0.15 -0.03 0.06 -0.01 0.09 12 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 13 1 0.15 0.02 -0.10 -0.04 0.12 -0.05 -0.02 0.00 -0.25 14 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 15 1 -0.38 0.02 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 16 1 -0.15 0.02 -0.10 -0.05 -0.11 0.06 -0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.7708 777.0028 910.8376 Red. masses -- 1.2395 1.2223 1.9671 Frc consts -- 0.4073 0.4348 0.9615 IR Inten -- 45.3605 43.6013 1.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.02 2 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.01 -0.07 4 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 -0.22 -0.34 0.12 0.11 0.13 -0.04 0.15 0.00 -0.07 6 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.12 7 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 8 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 9 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 10 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 11 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 12 1 -0.19 -0.06 0.00 -0.16 0.13 -0.01 -0.26 -0.05 -0.03 13 1 0.11 0.04 0.23 0.09 -0.04 0.18 0.20 0.15 0.33 14 6 -0.05 0.01 -0.02 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 15 1 0.19 -0.07 0.01 0.16 0.12 -0.01 0.26 -0.05 -0.03 16 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.32 10 11 12 A A A Frequencies -- 913.0888 939.4115 987.5242 Red. masses -- 2.0303 1.4087 2.3336 Frc consts -- 0.9973 0.7324 1.3408 IR Inten -- 0.4973 0.1207 8.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 2 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.10 0.00 3 1 0.06 0.25 -0.02 -0.03 0.13 0.00 -0.37 0.03 -0.04 4 6 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 0.06 -0.24 0.02 -0.04 -0.13 0.01 0.37 0.03 -0.04 6 1 0.11 0.28 0.26 -0.01 0.06 0.06 -0.02 0.11 0.01 7 6 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.06 8 1 0.04 0.12 0.04 -0.02 0.21 0.60 0.00 -0.13 -0.21 9 6 0.05 -0.09 0.06 -0.02 0.07 0.09 -0.01 -0.02 0.07 10 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.02 -0.14 -0.21 11 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 12 1 0.19 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 13 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 14 6 -0.12 0.01 -0.02 0.04 0.01 0.02 0.04 -0.07 -0.12 15 1 0.18 -0.19 0.00 -0.09 -0.18 0.01 0.31 -0.12 -0.08 16 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.5549 1048.9461 1075.2769 Red. masses -- 1.9425 1.9621 2.1213 Frc consts -- 1.1207 1.2720 1.4451 IR Inten -- 17.0372 2.9875 1.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.03 -0.04 -0.01 -0.01 0.01 0.04 0.13 2 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 3 1 0.13 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 4 6 0.04 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 5 1 0.15 0.08 -0.04 -0.09 0.00 0.03 -0.04 -0.30 -0.01 6 1 0.20 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 7 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 8 1 0.30 -0.16 0.21 0.21 0.00 -0.03 0.13 -0.21 -0.14 9 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 10 1 0.31 0.15 -0.22 -0.21 0.01 -0.03 0.13 0.21 0.14 11 6 -0.13 -0.02 -0.02 0.10 -0.08 0.04 -0.01 -0.03 -0.14 12 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.24 -0.09 13 1 -0.15 -0.03 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 14 6 -0.13 0.02 0.01 -0.11 -0.07 0.04 -0.01 0.03 0.14 15 1 0.11 0.03 0.01 -0.08 0.08 0.02 -0.27 -0.23 0.09 16 1 -0.16 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 16 17 18 A A A Frequencies -- 1117.8745 1143.2960 1157.9461 Red. masses -- 1.2240 1.1527 1.1816 Frc consts -- 0.9012 0.8878 0.9335 IR Inten -- 2.8626 1.4041 0.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.50 0.20 0.10 4 6 0.02 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.02 -0.04 0.18 0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 0.08 -0.11 -0.07 -0.37 0.11 0.01 7 6 -0.01 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 8 1 -0.25 0.08 -0.11 -0.11 0.05 -0.04 -0.08 0.05 -0.03 9 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 10 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 11 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 12 1 -0.05 0.53 -0.01 0.07 0.40 0.03 -0.01 -0.05 -0.03 13 1 0.00 -0.32 0.01 0.01 -0.49 0.01 0.01 -0.17 0.01 14 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 15 1 0.06 0.52 -0.02 0.07 -0.41 -0.03 -0.01 0.06 0.02 16 1 0.00 -0.31 0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 19 20 21 A A A Frequencies -- 1164.3995 1173.4612 1177.1727 Red. masses -- 1.2019 1.3312 1.3040 Frc consts -- 0.9601 1.0800 1.0646 IR Inten -- 3.2356 2.3957 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 2 1 0.42 0.29 0.11 0.17 0.12 0.05 -0.28 -0.12 -0.02 3 1 -0.25 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.02 -0.03 4 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 5 1 0.26 -0.24 -0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 6 1 -0.41 0.29 0.11 -0.16 0.11 0.05 -0.30 0.13 0.02 7 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 8 1 -0.03 0.06 0.04 0.46 -0.33 0.06 0.29 -0.21 0.05 9 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 10 1 0.02 0.06 0.04 -0.47 -0.33 0.06 0.28 0.20 -0.04 11 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.07 -0.01 12 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.02 0.45 -0.01 13 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 14 6 -0.02 0.03 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 15 1 -0.10 -0.04 0.05 -0.03 0.34 -0.02 -0.03 -0.44 0.01 16 1 -0.01 -0.26 -0.02 -0.01 -0.02 0.04 -0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.7835 1258.6621 1272.7729 Red. masses -- 1.0496 2.3784 1.1171 Frc consts -- 0.9521 2.2200 1.0662 IR Inten -- 2.0746 0.0726 35.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.07 0.02 -0.01 0.04 0.01 2 1 0.22 0.15 0.10 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.40 0.34 0.08 -0.02 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 6 1 -0.22 0.16 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 7 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 8 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.01 0.00 0.00 9 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 10 1 -0.08 -0.04 0.03 0.46 0.31 -0.14 0.02 0.00 0.00 11 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 12 1 0.00 -0.29 -0.02 0.18 -0.11 0.00 0.40 0.06 -0.02 13 1 0.02 -0.20 0.03 -0.01 -0.25 0.06 0.10 0.11 0.40 14 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 15 1 0.00 -0.30 -0.02 -0.19 -0.11 0.00 0.41 -0.07 0.02 16 1 -0.03 -0.20 0.03 0.00 -0.25 0.07 0.10 -0.12 -0.40 25 26 27 A A A Frequencies -- 1277.9936 1281.2562 1287.9235 Red. masses -- 1.1161 1.1262 1.0874 Frc consts -- 1.0740 1.0893 1.0628 IR Inten -- 0.4566 15.8955 22.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.04 -0.02 -0.01 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 -0.02 0.01 0.02 -0.26 0.15 0.40 3 1 -0.17 0.35 -0.15 -0.03 0.03 -0.02 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.18 -0.35 0.15 0.02 0.00 -0.01 0.29 0.35 -0.19 6 1 -0.14 -0.16 -0.35 0.01 0.00 0.00 0.26 0.15 0.39 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 11 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 0.01 12 1 0.27 -0.03 -0.02 0.50 0.02 -0.03 -0.02 0.01 0.00 13 1 0.05 -0.02 0.25 0.12 0.09 0.49 -0.01 0.01 -0.02 14 6 -0.04 0.01 0.02 0.04 0.01 -0.03 -0.01 0.01 0.01 15 1 0.30 0.02 0.02 -0.48 0.03 -0.03 0.02 0.01 0.00 16 1 0.06 0.01 -0.28 -0.11 0.09 0.47 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.7406 1323.0159 1340.1390 Red. masses -- 1.7655 1.5867 1.7367 Frc consts -- 1.7600 1.6364 1.8377 IR Inten -- 11.2803 5.1863 28.6289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 0.06 0.05 0.02 -0.08 0.00 -0.01 2 1 0.16 -0.02 -0.09 -0.24 -0.12 -0.01 0.26 0.22 0.13 3 1 0.22 0.03 0.07 -0.28 -0.12 -0.06 0.17 0.15 0.03 4 6 -0.04 0.08 0.01 0.06 -0.06 -0.02 0.08 0.00 -0.01 5 1 0.22 -0.03 -0.07 -0.28 0.12 0.07 -0.17 0.15 0.03 6 1 0.16 0.02 0.09 -0.24 0.12 0.01 -0.25 0.23 0.13 7 6 -0.02 -0.03 0.00 -0.08 0.10 -0.04 0.00 0.05 -0.01 8 1 0.19 -0.13 0.07 0.43 -0.24 0.10 -0.14 0.12 -0.07 9 6 -0.02 0.03 0.00 -0.08 -0.10 0.04 0.00 0.05 -0.01 10 1 0.19 0.13 -0.07 0.43 0.23 -0.10 0.15 0.12 -0.07 11 6 0.00 0.16 -0.01 0.02 -0.02 0.01 0.04 -0.15 0.02 12 1 0.11 -0.34 -0.01 -0.02 -0.14 0.01 -0.04 0.27 0.01 13 1 0.05 -0.42 0.12 0.01 -0.19 -0.02 0.00 0.41 -0.01 14 6 0.00 -0.16 0.01 0.02 0.02 -0.01 -0.04 -0.15 0.02 15 1 0.12 0.34 0.01 -0.02 0.14 -0.01 0.04 0.27 0.01 16 1 0.05 0.41 -0.12 0.01 0.18 0.02 0.00 0.41 -0.01 31 32 33 A A A Frequencies -- 1358.5466 1786.5222 2655.8436 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9669 16.8434 4.4718 IR Inten -- 3.8508 0.5640 1.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.22 -0.10 -0.02 -0.01 -0.01 0.14 -0.32 0.21 3 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.18 0.07 0.01 -0.01 0.00 -0.16 -0.10 -0.42 6 1 -0.35 0.23 0.10 0.02 -0.02 -0.01 0.15 0.32 -0.22 7 6 0.06 -0.10 0.04 0.59 -0.07 0.03 0.00 0.00 0.00 8 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.01 0.01 9 6 0.06 0.10 -0.04 -0.60 -0.06 0.02 0.00 0.00 0.00 10 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 11 6 -0.06 0.08 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 12 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.27 13 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.00 -0.04 14 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 15 1 0.01 0.12 0.00 0.00 0.07 0.03 -0.02 0.00 0.28 16 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.20 -0.01 0.05 34 35 36 A A A Frequencies -- 2666.9529 2675.3366 2688.1838 Red. masses -- 1.0805 1.0857 1.0935 Frc consts -- 4.5278 4.5786 4.6555 IR Inten -- 10.6730 7.1808 94.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.11 0.09 -0.21 0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 -0.07 0.05 0.20 -0.14 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.23 -0.07 -0.05 -0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 0.09 0.21 -0.14 -0.16 -0.35 0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 11 6 -0.03 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 12 1 -0.03 0.00 -0.49 0.03 0.00 0.46 0.02 0.00 0.22 13 1 0.37 0.01 -0.09 -0.40 -0.01 0.09 -0.23 -0.01 0.06 14 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 15 1 0.03 0.00 -0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 16 1 -0.38 0.01 -0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.8077 2740.6796 2741.4678 Red. masses -- 1.0501 1.0495 1.0473 Frc consts -- 4.6444 4.6447 4.6377 IR Inten -- 27.4950 40.8727 35.3085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 2 1 0.16 -0.37 0.28 0.02 -0.05 0.04 -0.15 0.35 -0.27 3 1 0.15 -0.08 -0.44 0.03 -0.02 -0.09 -0.15 0.08 0.46 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 5 1 0.15 0.08 0.45 0.04 0.02 0.13 0.15 0.08 0.43 6 1 0.17 0.38 -0.29 0.03 0.07 -0.06 0.15 0.34 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 11 6 -0.01 0.01 0.00 0.03 0.00 0.02 -0.01 -0.01 -0.01 12 1 0.00 0.00 0.06 0.00 0.00 -0.43 0.00 0.00 0.20 13 1 0.13 0.01 -0.04 -0.48 -0.01 0.15 0.17 0.00 -0.05 14 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 -0.06 0.00 0.00 0.47 0.00 0.00 0.16 16 1 0.13 -0.01 0.04 -0.52 0.02 -0.16 -0.13 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.1724 2755.0525 2768.1732 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6375 4.7829 4.8767 IR Inten -- 14.2789 73.0238 55.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 -0.15 0.11 0.00 -0.01 0.00 0.01 -0.01 0.01 3 1 0.04 -0.02 -0.13 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.02 -0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.07 -0.15 0.12 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 -0.03 -0.04 0.02 -0.40 -0.54 0.22 0.40 0.54 -0.22 9 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 10 1 0.03 -0.05 0.02 -0.39 0.55 -0.22 -0.39 0.54 -0.22 11 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 13 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 14 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.40 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.47 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 391.54333 392.26552 699.43526 X 0.09028 0.99592 -0.00004 Y 0.99591 -0.09028 -0.00315 Z 0.00314 -0.00025 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22121 0.22080 0.12383 Rotational constants (GHZ): 4.60930 4.60082 2.58028 1 imaginary frequencies ignored. Zero-point vibrational energy 355304.2 (Joules/Mol) 84.91975 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.06 527.99 650.00 730.57 979.51 (Kelvin) 1074.44 1117.93 1310.49 1313.73 1351.60 1420.83 1423.75 1509.20 1547.08 1608.37 1644.95 1666.02 1675.31 1688.35 1693.69 1785.21 1810.93 1831.23 1838.75 1843.44 1853.03 1871.47 1903.52 1928.16 1954.64 2570.40 3821.16 3837.15 3849.21 3867.69 3941.97 3943.22 3944.36 3945.37 3963.90 3982.78 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140417 Thermal correction to Enthalpy= 0.141361 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139581 Sum of electronic and thermal Free Energies= 0.105188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.113 20.061 72.384 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.078 Vibration 1 0.625 1.879 2.432 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627896D-49 -49.202112 -113.292050 Total V=0 0.110770D+14 13.044420 30.035888 Vib (Bot) 0.183101D-61 -61.737310 -142.155409 Vib (Bot) 1 0.118303D+01 0.072997 0.168082 Vib (Bot) 2 0.497132D+00 -0.303528 -0.698900 Vib (Bot) 3 0.379044D+00 -0.421311 -0.970104 Vib (Bot) 4 0.321436D+00 -0.492905 -1.134956 Vib (V=0) 0.323015D+01 0.509223 1.172529 Vib (V=0) 1 0.178436D+01 0.251481 0.579057 Vib (V=0) 2 0.120508D+01 0.081017 0.186547 Vib (V=0) 3 0.112743D+01 0.052091 0.119945 Vib (V=0) 4 0.109441D+01 0.039179 0.090214 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117328D+06 5.069400 11.672725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005671 0.000007216 0.000000439 2 1 0.000001795 -0.000001685 -0.000007807 3 1 0.000002430 -0.000004043 0.000004136 4 6 -0.000004552 -0.000006102 0.000002982 5 1 -0.000000405 0.000004470 0.000005384 6 1 0.000005281 0.000001365 -0.000005870 7 6 -0.000005151 -0.000005009 0.000003262 8 1 0.000000082 -0.000004970 -0.000003287 9 6 -0.000007771 0.000007667 0.000004841 10 1 0.000001212 0.000005114 -0.000001361 11 6 0.000010658 -0.000006749 -0.000001223 12 1 -0.000001360 -0.000001575 -0.000003130 13 1 -0.000003813 0.000002193 0.000005952 14 6 0.000013633 0.000002055 -0.000004897 15 1 -0.000001430 0.000002724 -0.000003851 16 1 -0.000004936 -0.000002670 0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013633 RMS 0.000004916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012707 RMS 0.000002937 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00010 0.00257 0.00759 0.01585 0.01699 Eigenvalues --- 0.02803 0.03004 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04395 0.06536 0.06654 Eigenvalues --- 0.07175 0.07498 0.07621 0.08536 0.09237 Eigenvalues --- 0.10096 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16530 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25400 0.25421 0.26113 0.27130 0.27483 Eigenvalues --- 0.27922 0.33261 0.34597 0.35938 0.37472 Eigenvalues --- 0.43494 0.71439 Eigenvalue 1 is -9.53D-05 should be greater than 0.000000 Eigenvector: D4 D1 D5 D7 D6 1 0.24196 0.23749 0.23747 0.23508 0.23498 D2 D8 D3 D9 D23 1 0.23301 0.23059 0.23052 0.22810 -0.17137 Angle between quadratic step and forces= 83.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298557 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08961 -0.00001 0.00000 -0.00005 -0.00005 2.08956 R2 2.09320 0.00000 0.00000 0.00001 0.00001 2.09320 R3 2.91152 0.00000 0.00000 -0.00002 -0.00002 2.91149 R4 2.90998 0.00000 0.00000 -0.00006 -0.00006 2.90992 R5 2.09316 0.00000 0.00000 -0.00003 -0.00003 2.09313 R6 2.08966 -0.00001 0.00000 0.00000 0.00000 2.08965 R7 2.91017 0.00000 0.00000 0.00012 0.00012 2.91029 R8 2.04913 0.00000 0.00000 -0.00001 -0.00001 2.04911 R9 2.52769 0.00001 0.00000 0.00002 0.00002 2.52771 R10 2.83518 0.00000 0.00000 0.00001 0.00001 2.83519 R11 2.04918 0.00000 0.00000 0.00004 0.00004 2.04921 R12 2.83517 -0.00001 0.00000 -0.00004 -0.00003 2.83514 R13 2.09928 0.00000 0.00000 -0.00006 -0.00006 2.09922 R14 2.09020 0.00000 0.00000 -0.00004 -0.00004 2.09015 R15 2.09937 0.00000 0.00000 0.00003 0.00003 2.09941 R16 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A1 1.84900 0.00000 0.00000 0.00000 0.00000 1.84900 A2 1.91362 0.00000 0.00000 0.00006 0.00007 1.91368 A3 1.90197 0.00000 0.00000 0.00023 0.00023 1.90220 A4 1.89696 0.00000 0.00000 0.00017 0.00018 1.89713 A5 1.89397 0.00000 0.00000 -0.00011 -0.00011 1.89386 A6 2.00209 0.00000 0.00000 -0.00033 -0.00034 2.00175 A7 1.89673 0.00000 0.00000 -0.00007 -0.00006 1.89667 A8 1.91355 0.00000 0.00000 0.00003 0.00003 1.91358 A9 2.00269 0.00000 0.00000 0.00027 0.00027 2.00296 A10 1.84890 0.00000 0.00000 -0.00010 -0.00010 1.84880 A11 1.89411 0.00000 0.00000 0.00004 0.00004 1.89416 A12 1.90156 0.00000 0.00000 -0.00020 -0.00020 1.90136 A13 2.15216 0.00000 0.00000 0.00009 0.00010 2.15226 A14 2.04020 0.00000 0.00000 0.00011 0.00012 2.04031 A15 2.09082 0.00000 0.00000 -0.00021 -0.00021 2.09061 A16 2.15203 0.00000 0.00000 -0.00003 -0.00003 2.15200 A17 2.09121 0.00000 0.00000 0.00017 0.00017 2.09138 A18 2.03994 0.00000 0.00000 -0.00014 -0.00014 2.03980 A19 1.95060 0.00000 0.00000 -0.00082 -0.00083 1.94978 A20 1.91167 0.00000 0.00000 0.00017 0.00017 1.91183 A21 1.91291 0.00000 0.00000 0.00013 0.00013 1.91304 A22 1.89661 0.00000 0.00000 0.00034 0.00034 1.89694 A23 1.93877 0.00000 0.00000 0.00020 0.00020 1.93897 A24 1.85041 0.00000 0.00000 0.00003 0.00003 1.85044 A25 1.95215 0.00000 0.00000 0.00071 0.00071 1.95285 A26 1.91132 0.00000 0.00000 -0.00017 -0.00017 1.91115 A27 1.91265 0.00000 0.00000 -0.00015 -0.00015 1.91250 A28 1.89600 0.00000 0.00000 -0.00027 -0.00027 1.89573 A29 1.93849 0.00000 0.00000 -0.00005 -0.00005 1.93845 A30 1.85025 0.00000 0.00000 -0.00012 -0.00012 1.85013 D1 -2.00610 0.00000 0.00000 0.00733 0.00733 -1.99877 D2 0.00731 0.00000 0.00000 0.00719 0.00719 0.01449 D3 2.15350 0.00000 0.00000 0.00714 0.00714 2.16064 D4 0.00758 0.00000 0.00000 0.00746 0.00746 0.01505 D5 2.02099 0.00000 0.00000 0.00732 0.00732 2.02831 D6 -2.11600 0.00000 0.00000 0.00727 0.00727 -2.10873 D7 2.13074 0.00000 0.00000 0.00722 0.00722 2.13797 D8 -2.13904 0.00000 0.00000 0.00708 0.00708 -2.13196 D9 0.00716 0.00000 0.00000 0.00703 0.00703 0.01419 D10 -2.84395 0.00000 0.00000 -0.00525 -0.00525 -2.84920 D11 -0.74113 0.00000 0.00000 -0.00525 -0.00525 -0.74638 D12 1.28211 0.00000 0.00000 -0.00504 -0.00504 1.27707 D13 1.43343 0.00000 0.00000 -0.00531 -0.00531 1.42812 D14 -2.74694 0.00000 0.00000 -0.00531 -0.00531 -2.75225 D15 -0.72370 0.00000 0.00000 -0.00510 -0.00510 -0.72880 D16 -0.69136 0.00000 0.00000 -0.00523 -0.00523 -0.69659 D17 1.41146 0.00000 0.00000 -0.00522 -0.00522 1.40623 D18 -2.84849 0.00000 0.00000 -0.00501 -0.00501 -2.85350 D19 0.68093 0.00000 0.00000 -0.00502 -0.00502 0.67591 D20 -1.42189 0.00000 0.00000 -0.00502 -0.00502 -1.42691 D21 2.83859 0.00000 0.00000 -0.00470 -0.00470 2.83390 D22 -1.44408 0.00000 0.00000 -0.00515 -0.00515 -1.44924 D23 2.73628 0.00000 0.00000 -0.00516 -0.00515 2.73113 D24 0.71358 0.00000 0.00000 -0.00483 -0.00483 0.70875 D25 2.83355 0.00000 0.00000 -0.00494 -0.00495 2.82860 D26 0.73073 0.00000 0.00000 -0.00495 -0.00495 0.72578 D27 -1.29197 0.00000 0.00000 -0.00462 -0.00462 -1.29659 D28 0.00009 0.00000 0.00000 0.00001 0.00001 0.00011 D29 -3.13684 0.00000 0.00000 0.00040 0.00039 -3.13645 D30 3.13789 0.00000 0.00000 0.00052 0.00052 3.13842 D31 0.00096 0.00000 0.00000 0.00090 0.00090 0.00186 D32 -2.41912 0.00000 0.00000 0.00155 0.00155 -2.41757 D33 1.75248 0.00000 0.00000 0.00164 0.00164 1.75412 D34 -0.27665 0.00000 0.00000 0.00128 0.00128 -0.27537 D35 0.72603 0.00000 0.00000 0.00107 0.00107 0.72710 D36 -1.38556 0.00000 0.00000 0.00116 0.00116 -1.38440 D37 2.86849 0.00000 0.00000 0.00080 0.00080 2.86929 D38 -0.72412 0.00000 0.00000 0.00085 0.00085 -0.72327 D39 1.38761 0.00000 0.00000 0.00090 0.00090 1.38851 D40 -2.86716 0.00000 0.00000 0.00057 0.00057 -2.86658 D41 2.42183 0.00000 0.00000 0.00121 0.00121 2.42304 D42 -1.74962 0.00000 0.00000 0.00126 0.00126 -1.74836 D43 0.27880 0.00000 0.00000 0.00093 0.00093 0.27973 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011298 0.001800 NO RMS Displacement 0.002986 0.001200 NO Predicted change in Energy=-1.400003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|KS5214|22-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.2654153532,-0.704254043,-0.0979681791|H,-2.0 808578551,-1.0333734945,0.5724554331|H,-1.5500831828,-1.0444314824,-1. 1129454238|C,-1.1839102587,0.8342970466,-0.0977441325|H,-1.4387352464, 1.2031061037,-1.1106292677|H,-1.9551522519,1.2472188871,0.5786231102|C ,1.2460093089,-0.7382723171,-0.2619140117|H,2.0294932557,-1.3780417598 ,-0.6526393908|C,1.3176135709,0.5973995183,-0.266760527|H,2.1649009332 ,1.1467871762,-0.6619209882|C,0.0367818677,-1.4179510997,0.3097043609| H,0.1242475771,-1.4271014293,1.4171102731|H,-0.0080853831,-2.478336557 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:00:31 2016.