Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_hexadieneOPTPM6(2).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- #p opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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; Leave Link 1 at Thu Nov 02 15:15:52 2017, MaxMem= 0 cpu: 1.0 (Enter C:\G09W\l101.exe) ---------------------- EX2_hexadieneOPTPM6(2) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55389 0.16008 0.53448 H -0.50534 0.04091 0.62794 C 1.0634 1.43119 0.44121 H 0.60135 1.94233 -0.37741 C 2.60586 1.46427 0.22303 H 3.11377 2.40101 0.32029 C 3.33327 0.36819 -0.10505 H 4.39876 0.43138 -0.1802 C 2.62031 -0.94341 -0.40082 H 2.27839 -0.92005 -1.41445 H 3.28363 -1.77231 -0.26734 C 1.43802 -1.09967 0.54844 H 0.86945 -1.95375 0.24483 H 1.79469 -1.24079 1.54732 NAtoms= 14 NQM= 14 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 1 0 1 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 02 15:15:52 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3726 estimate D2E/DX2 ! ! R3 R(1,12) 1.5391 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5582 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3558 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5219 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5242 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4597 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.4706 estimate D2E/DX2 ! ! A3 A(3,1,12) 123.0491 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.5163 estimate D2E/DX2 ! ! A5 A(1,3,5) 113.3683 estimate D2E/DX2 ! ! A6 A(4,3,5) 108.0714 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.4086 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.2183 estimate D2E/DX2 ! ! A9 A(6,5,7) 118.3645 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.2324 estimate D2E/DX2 ! ! A11 A(5,7,9) 119.5002 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.2486 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.3608 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.6692 estimate D2E/DX2 ! ! A15 A(7,9,12) 109.3115 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.462 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.1418 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.8892 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.8552 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.2128 estimate D2E/DX2 ! ! A21 A(1,12,14) 107.9326 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.4991 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.6545 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6786 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -55.7267 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -176.5014 estimate D2E/DX2 ! ! D3 D(12,1,3,4) 125.9491 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 5.1743 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 143.9257 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 23.7879 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -95.9686 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -37.7502 estimate D2E/DX2 ! ! D9 D(3,1,12,13) -157.888 estimate D2E/DX2 ! ! D10 D(3,1,12,14) 82.3554 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -168.7978 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 12.2914 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 69.6148 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -109.296 estimate D2E/DX2 ! ! D15 D(3,5,7,8) -175.9439 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 5.6342 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 5.1449 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -173.2771 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 82.0 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -157.9726 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -38.0495 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -96.4217 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 23.6057 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 143.5288 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 51.2287 estimate D2E/DX2 ! ! D26 D(7,9,12,13) 172.3826 estimate D2E/DX2 ! ! D27 D(7,9,12,14) -67.8449 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -67.7215 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 53.4325 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 173.2049 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 172.2399 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -66.6061 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.1663 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:15:53 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553890 0.160078 0.534475 2 1 0 -0.505337 0.040908 0.627945 3 6 0 1.063401 1.431187 0.441211 4 1 0 0.601347 1.942334 -0.377407 5 6 0 2.605865 1.464275 0.223028 6 1 0 3.113771 2.401010 0.320289 7 6 0 3.333273 0.368194 -0.105054 8 1 0 4.398758 0.431385 -0.180200 9 6 0 2.620307 -0.943405 -0.400821 10 1 0 2.278391 -0.920055 -1.414452 11 1 0 3.283633 -1.772308 -0.267337 12 6 0 1.438022 -1.099675 0.548436 13 1 0 0.869452 -1.953754 0.244830 14 1 0 1.794694 -1.240790 1.547321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.372595 2.104444 0.000000 4 H 2.002552 2.418864 1.070000 0.000000 5 C 2.451230 3.445215 1.558170 2.146429 0.000000 6 H 3.408906 4.331590 2.271386 2.647534 1.070000 7 C 2.859594 3.921649 2.565283 3.164730 1.355785 8 H 3.920125 4.985551 3.537000 4.091723 2.108061 9 C 2.522406 3.434658 2.961699 3.521965 2.487231 10 H 2.817607 3.583849 3.232340 3.475803 2.910946 11 H 3.439261 4.294831 3.961547 4.583158 3.342947 12 C 1.539111 2.254749 2.560684 3.288013 2.836122 13 H 2.156794 2.452651 3.396176 3.954562 3.833866 14 H 2.127883 2.788933 2.982907 3.906525 3.119155 6 7 8 9 10 6 H 0.000000 7 C 2.088406 0.000000 8 H 2.404393 1.070000 0.000000 9 C 3.456677 1.521871 2.258675 0.000000 10 H 3.838835 2.118226 2.801022 1.070000 0.000000 11 H 4.217907 2.147219 2.471307 1.070000 1.747204 12 C 3.887799 2.484685 3.411893 1.524239 2.142758 13 H 4.899656 3.403568 4.280834 2.122065 2.409743 14 H 4.063038 2.772434 3.544241 2.136663 3.018101 11 12 13 14 11 H 0.000000 12 C 2.127017 0.000000 13 H 2.474573 1.070000 0.000000 14 H 2.406747 1.070000 1.749536 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.788516 -1.197811 0.017269 2 1 0 1.259926 -2.141947 0.194130 3 6 0 1.562896 -0.064836 0.044111 4 1 0 2.077167 -0.005459 0.980540 5 6 0 0.744253 1.247850 -0.141830 6 1 0 1.276674 2.159425 -0.316351 7 6 0 -0.608901 1.295482 -0.072125 8 1 0 -1.126756 2.210392 -0.271290 9 6 0 -1.383158 0.047442 0.326637 10 1 0 -1.373892 -0.028301 1.393913 11 1 0 -2.394555 0.104241 -0.017966 12 6 0 -0.719012 -1.176984 -0.292228 13 1 0 -1.189384 -2.053724 0.101443 14 1 0 -0.836737 -1.151480 -1.355426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0534166 4.8846565 2.6846542 Leave Link 202 at Thu Nov 02 15:15:53 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.490078639563 -2.263535162642 0.032634376982 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 2.380915645129 -4.047693044168 0.366853204615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.953444694373 -0.122522975999 0.083357328787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.925276321450 -0.010316216556 1.852951941387 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 C5 Shell 5 SP 6 bf 11 - 14 1.406434589965 2.358094168902 -0.268019773708 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 H6 Shell 6 S 6 bf 15 - 15 2.412564755933 4.080722598078 -0.597815942032 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 16 - 19 -1.150656242284 2.448106836478 -0.136297263291 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 20 - 20 -2.129259780264 4.177036039485 -0.512662921855 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 21 - 24 -2.613790408710 0.089652653288 0.617255296397 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 25 - 25 -2.596279430746 -0.053481922087 2.634113754548 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 H11 Shell 11 S 6 bf 26 - 26 -4.525052616290 0.196987097478 -0.033949934436 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 C12 Shell 12 SP 6 bf 27 - 30 -1.358736419807 -2.224178284688 -0.552230902483 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 H13 Shell 13 S 6 bf 31 - 31 -2.247610828490 -3.880976814394 0.191699921020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.581203185321 -2.175981149875 -2.561384399355 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 NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.108487346 ECS= 2.633053264 EG= 0.301782022 EHC= 0.000466319 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.043788951 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0500378977 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:15:54 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:15:55 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:15:56 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Simple Huckel Guess. JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Nov 02 15:15:57 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.178219401809486 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.178219401809486 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-02 BMatP= 3.05D-02 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.72D-03 MaxDP=6.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.932751862486327E-01 Delta-E= -0.084944215561 Rises=F Damp=F DIIS: error= 7.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.932751862486327E-01 IErMin= 2 ErrMin= 7.17D-03 ErrMax= 7.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 3.05D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.17D-02 Coeff-Com: -0.347D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.322D+00 0.132D+01 RMSDP=3.36D-03 MaxDP=2.34D-02 DE=-8.49D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.852755793871438E-01 Delta-E= -0.007999606861 Rises=F Damp=F DIIS: error= 9.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.852755793871438E-01 IErMin= 3 ErrMin= 9.45D-04 ErrMax= 9.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.45D-03 Coeff-Com: 0.102D+00-0.467D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D+00-0.462D+00 0.136D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=7.56D-04 MaxDP=5.31D-03 DE=-8.00D-03 OVMax= 4.86D-03 Cycle 4 Pass 1 IDiag 3: E= 0.849579955428794E-01 Delta-E= -0.000317583844 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.849579955428794E-01 IErMin= 4 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 5.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: -0.911D-02 0.604D-01-0.484D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.908D-02 0.602D-01-0.483D+00 0.143D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=2.69D-03 DE=-3.18D-04 OVMax= 2.30D-03 Cycle 5 Pass 1 IDiag 3: E= 0.849225199824559E-01 Delta-E= -0.000035475560 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.849225199824559E-01 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 5.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.121D-02-0.764D-02 0.246D+00-0.103D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.121D-02-0.763D-02 0.246D+00-0.102D+01 0.179D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.14D-03 DE=-3.55D-05 OVMax= 9.48D-04 Cycle 6 Pass 1 IDiag 3: E= 0.849186918094915E-01 Delta-E= -0.000003828173 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.849186918094915E-01 IErMin= 6 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-03 0.489D-02-0.157D+00 0.669D+00-0.130D+01 0.179D+01 Coeff: 0.737D-03 0.489D-02-0.157D+00 0.669D+00-0.130D+01 0.179D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=2.95D-04 DE=-3.83D-06 OVMax= 2.19D-04 Cycle 7 Pass 1 IDiag 3: E= 0.849184421081759E-01 Delta-E= -0.000000249701 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.849184421081759E-01 IErMin= 7 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03-0.259D-02 0.882D-01-0.379D+00 0.749D+00-0.118D+01 Coeff-Com: 0.173D+01 Coeff: -0.453D-03-0.259D-02 0.882D-01-0.379D+00 0.749D+00-0.118D+01 Coeff: 0.173D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=8.43D-05 DE=-2.50D-07 OVMax= 9.62D-05 Cycle 8 Pass 1 IDiag 3: E= 0.849184210576936E-01 Delta-E= -0.000000021050 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.849184210576936E-01 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03 0.178D-02-0.644D-01 0.278D+00-0.550D+00 0.880D+00 Coeff-Com: -0.150D+01 0.195D+01 Coeff: 0.362D-03 0.178D-02-0.644D-01 0.278D+00-0.550D+00 0.880D+00 Coeff: -0.150D+01 0.195D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=3.94D-05 DE=-2.11D-08 OVMax= 5.36D-05 Cycle 9 Pass 1 IDiag 3: E= 0.849184175337427E-01 Delta-E= -0.000000003524 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.849184175337427E-01 IErMin= 9 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03-0.105D-02 0.369D-01-0.160D+00 0.316D+00-0.507D+00 Coeff-Com: 0.903D+00-0.155D+01 0.197D+01 Coeff: -0.201D-03-0.105D-02 0.369D-01-0.160D+00 0.316D+00-0.507D+00 Coeff: 0.903D+00-0.155D+01 0.197D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.89D-05 DE=-3.52D-09 OVMax= 2.34D-05 Cycle 10 Pass 1 IDiag 3: E= 0.849184170350554E-01 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.849184170350554E-01 IErMin=10 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 4.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-04 0.322D-03-0.110D-01 0.479D-01-0.945D-01 0.151D+00 Coeff-Com: -0.277D+00 0.558D+00-0.936D+00 0.156D+01 Coeff: 0.579D-04 0.322D-03-0.110D-01 0.479D-01-0.945D-01 0.151D+00 Coeff: -0.277D+00 0.558D+00-0.936D+00 0.156D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=2.33D-06 DE=-4.99D-10 OVMax= 2.26D-06 Cycle 11 Pass 1 IDiag 3: E= 0.849184170157287E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.849184170157287E-01 IErMin=11 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-05-0.387D-04 0.123D-02-0.546D-02 0.107D-01-0.167D-01 Coeff-Com: 0.331D-01-0.103D+00 0.245D+00-0.681D+00 0.152D+01 Coeff: -0.585D-05-0.387D-04 0.123D-02-0.546D-02 0.107D-01-0.167D-01 Coeff: 0.331D-01-0.103D+00 0.245D+00-0.681D+00 0.152D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=4.82D-07 DE=-1.93D-11 OVMax= 5.99D-07 Cycle 12 Pass 1 IDiag 3: E= 0.849184170145634E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.849184170145634E-01 IErMin=12 ErrMin= 1.44D-08 ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-06 0.693D-05-0.199D-03 0.925D-03-0.177D-02 0.267D-02 Coeff-Com: -0.583D-02 0.270D-01-0.732D-01 0.227D+00-0.699D+00 0.152D+01 Coeff: 0.827D-06 0.693D-05-0.199D-03 0.925D-03-0.177D-02 0.267D-02 Coeff: -0.583D-02 0.270D-01-0.732D-01 0.227D+00-0.699D+00 0.152D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.18D-07 DE=-1.17D-12 OVMax= 1.29D-07 Cycle 13 Pass 1 IDiag 3: E= 0.849184170147339E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.63D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.849184170145634E-01 IErMin=13 ErrMin= 4.63D-09 ErrMax= 4.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-16 BMatP= 1.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-06-0.313D-05 0.797D-04-0.379D-03 0.714D-03-0.103D-02 Coeff-Com: 0.240D-02-0.134D-01 0.380D-01-0.119D+00 0.393D+00-0.102D+01 Coeff-Com: 0.172D+01 Coeff: -0.251D-06-0.313D-05 0.797D-04-0.379D-03 0.714D-03-0.103D-02 Coeff: 0.240D-02-0.134D-01 0.380D-01-0.119D+00 0.393D+00-0.102D+01 Coeff: 0.172D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=3.17D-08 DE= 1.71D-13 OVMax= 3.41D-08 Cycle 14 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.849184170147E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0043 KE=-1.965560425341D+01 PE=-2.264320950415D+02 EE= 1.131225798142D+02 Leave Link 502 at Thu Nov 02 15:16:04 2017, MaxMem= 805306368 cpu: 6.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.08144 -0.95332 -0.94403 -0.80444 -0.74645 Alpha occ. eigenvalues -- -0.63254 -0.61975 -0.56638 -0.52300 -0.51404 Alpha occ. eigenvalues -- -0.48841 -0.47704 -0.44166 -0.41599 -0.37812 Alpha occ. eigenvalues -- -0.33466 Alpha virt. eigenvalues -- 0.01305 0.05649 0.13747 0.14727 0.15697 Alpha virt. eigenvalues -- 0.16811 0.20112 0.20949 0.21507 0.22265 Alpha virt. eigenvalues -- 0.22674 0.23188 0.23345 0.23650 0.24089 Alpha virt. eigenvalues -- 0.24661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08144 -0.95332 -0.94403 -0.80444 -0.74645 1 1 C 1S 0.34768 0.33349 -0.35983 0.01355 0.36671 2 1PX -0.06400 0.18597 0.04326 0.24668 0.05179 3 1PY 0.09038 0.12896 0.04033 0.13246 -0.18510 4 1PZ -0.00689 0.02918 0.01218 0.08122 0.00494 5 2 H 1S 0.11531 0.14256 -0.17722 0.00599 0.28711 6 3 C 1S 0.28040 0.50128 -0.07431 0.26068 -0.23668 7 1PX -0.12107 -0.07581 0.00504 0.04516 -0.04262 8 1PY -0.03077 -0.05385 0.18376 -0.11672 -0.30909 9 1PZ 0.01181 0.04815 -0.01236 0.08515 -0.04168 10 4 H 1S 0.10934 0.23753 -0.03234 0.17223 -0.16112 11 5 C 1S 0.28936 0.27602 0.42959 -0.26729 -0.25460 12 1PX -0.08803 0.08654 -0.16479 0.07795 -0.30142 13 1PY -0.07763 -0.08109 0.08592 -0.14683 0.08317 14 1PZ 0.01946 0.01788 0.00391 0.04740 -0.01851 15 6 H 1S 0.08637 0.11713 0.19669 -0.17688 -0.17039 16 7 C 1S 0.34482 -0.05898 0.49028 -0.04386 0.35589 17 1PX 0.04188 0.17114 0.12535 -0.24630 -0.12826 18 1PY -0.10939 0.06918 0.05197 -0.14141 0.11844 19 1PZ 0.01913 -0.02468 -0.00325 0.08621 -0.01807 20 8 H 1S 0.11062 -0.03757 0.22319 -0.02833 0.26804 21 9 C 1S 0.42306 -0.40384 0.06126 0.38023 -0.09361 22 1PX 0.09081 0.04478 0.02250 -0.11748 0.06221 23 1PY -0.02420 0.04031 0.19180 0.13212 0.21840 24 1PZ -0.04482 0.01915 0.00894 0.10395 -0.01131 25 10 H 1S 0.17958 -0.17665 0.02615 0.22946 -0.05870 26 11 H 1S 0.16510 -0.21168 0.02238 0.22467 -0.06858 27 12 C 1S 0.42124 -0.23136 -0.34670 -0.37142 -0.11866 28 1PX 0.02713 0.16458 -0.06590 -0.06110 0.21563 29 1PY 0.08972 -0.05134 0.07665 0.17580 -0.05030 30 1PZ 0.04207 -0.02158 -0.00360 0.10348 -0.00180 31 13 H 1S 0.16598 -0.12653 -0.18054 -0.21840 -0.08617 32 14 H 1S 0.17819 -0.10507 -0.15239 -0.22373 -0.06806 6 7 8 9 10 O O O O O Eigenvalues -- -0.63254 -0.61975 -0.56638 -0.52300 -0.51404 1 1 C 1S -0.17381 -0.10256 -0.13708 -0.03987 0.04837 2 1PX -0.04020 0.20088 -0.11328 0.35922 -0.03645 3 1PY 0.32906 -0.10896 0.00702 0.03061 0.47264 4 1PZ -0.10189 0.04418 0.17692 0.12893 -0.07347 5 2 H 1S -0.30402 0.07280 -0.09332 0.08554 -0.31270 6 3 C 1S 0.16838 0.17025 0.06578 -0.04882 0.06037 7 1PX -0.04098 0.28387 0.14523 0.01257 -0.23584 8 1PY -0.01777 -0.02554 0.06277 -0.29754 -0.24905 9 1PZ -0.00214 0.16490 0.28868 0.05750 -0.19020 10 4 H 1S 0.06414 0.27979 0.25774 -0.00593 -0.19175 11 5 C 1S -0.20966 -0.08178 -0.12877 0.01144 -0.06408 12 1PX -0.13951 0.12739 -0.17425 -0.41763 0.03523 13 1PY -0.29117 0.18519 -0.09813 0.05581 0.10932 14 1PZ 0.01542 -0.01860 0.17216 -0.02856 -0.11397 15 6 H 1S -0.31205 0.10523 -0.20933 -0.11651 0.05855 16 7 C 1S 0.17591 0.09933 0.13630 -0.01049 -0.04212 17 1PX -0.12128 -0.23682 0.04580 0.42073 -0.06118 18 1PY -0.10111 0.33106 0.07248 -0.05258 0.40028 19 1PZ -0.05628 -0.09054 0.13150 -0.10364 -0.12504 20 8 H 1S 0.08002 0.32343 0.08353 -0.18112 0.26780 21 9 C 1S -0.13028 -0.06018 -0.09242 0.01404 -0.03989 22 1PX 0.18308 -0.27912 0.28185 -0.04158 -0.11541 23 1PY 0.11288 0.01901 -0.05411 -0.31320 -0.26481 24 1PZ -0.30217 -0.15028 0.28668 -0.17885 0.15123 25 10 H 1S -0.26529 -0.12602 0.15597 -0.10692 0.10111 26 11 H 1S -0.11080 0.18145 -0.29925 0.06332 0.01441 27 12 C 1S 0.11073 0.07571 0.09004 -0.02221 0.03548 28 1PX -0.00980 -0.25490 -0.06317 -0.40283 0.00273 29 1PY 0.14631 -0.21393 -0.22448 0.12651 0.03211 30 1PZ -0.27814 -0.16025 0.33083 0.06630 0.21592 31 13 H 1S -0.09099 0.19118 0.27819 0.05841 0.05480 32 14 H 1S 0.23401 0.15919 -0.18073 -0.02403 -0.13583 11 12 13 14 15 O O O O O Eigenvalues -- -0.48841 -0.47704 -0.44166 -0.41599 -0.37812 1 1 C 1S 0.03352 0.03826 -0.05974 0.03496 0.04667 2 1PX -0.13448 -0.13323 0.37598 -0.06192 0.09109 3 1PY -0.02784 -0.08561 -0.02727 0.29895 0.04537 4 1PZ 0.12428 0.11253 -0.05985 0.07948 0.31425 5 2 H 1S 0.00924 0.05587 0.11217 -0.23100 0.08288 6 3 C 1S -0.07746 0.01111 0.05660 -0.07476 -0.13610 7 1PX 0.19156 -0.13984 -0.04491 -0.03472 -0.43718 8 1PY -0.05372 0.22737 -0.06401 -0.33157 0.07955 9 1PZ 0.23187 -0.05320 -0.31823 0.16780 0.18088 10 4 H 1S 0.17906 -0.07438 -0.20225 0.03110 -0.17368 11 5 C 1S -0.07170 0.04753 0.00938 -0.01749 0.05152 12 1PX 0.13812 0.08234 0.25220 -0.01830 0.15926 13 1PY 0.32014 -0.26917 0.01588 0.37334 -0.04975 14 1PZ -0.03692 -0.07428 -0.14933 0.07301 0.51327 15 6 H 1S 0.22409 -0.10349 0.14834 0.24088 -0.00699 16 7 C 1S -0.02380 0.04196 0.05720 0.00306 -0.03040 17 1PX -0.13883 -0.11143 -0.27248 -0.03307 -0.08335 18 1PY 0.03382 -0.07169 -0.18134 -0.29482 0.18359 19 1PZ -0.06178 -0.17224 0.00927 0.18552 0.42038 20 8 H 1S 0.07009 0.04729 0.02126 -0.23525 0.09540 21 9 C 1S 0.06842 -0.01272 0.02737 0.00500 -0.03185 22 1PX 0.32453 -0.12414 0.42626 -0.03399 -0.00107 23 1PY -0.22562 -0.00115 0.08752 0.36812 -0.05757 24 1PZ -0.24720 -0.42474 0.00169 -0.15728 -0.08044 25 10 H 1S -0.13514 -0.33399 0.01274 -0.14976 -0.08455 26 11 H 1S -0.14846 0.18762 -0.31118 0.08981 0.00320 27 12 C 1S 0.07492 -0.02421 0.00316 0.00449 -0.00662 28 1PX 0.09010 -0.01656 -0.36716 0.07164 -0.18761 29 1PY 0.49427 -0.09266 -0.05732 -0.27564 0.09969 30 1PZ 0.17770 0.46144 0.06912 0.07002 -0.09304 31 13 H 1S -0.25390 0.18091 0.19266 0.18950 -0.03769 32 14 H 1S -0.09318 -0.36217 -0.01930 -0.07082 0.09155 16 17 18 19 20 O V V V V Eigenvalues -- -0.33466 0.01305 0.05649 0.13747 0.14727 1 1 C 1S 0.01408 -0.00883 -0.00125 -0.20448 -0.20319 2 1PX -0.03072 -0.13900 -0.02473 0.34069 0.38349 3 1PY 0.07257 0.04775 0.03956 -0.07673 0.05368 4 1PZ 0.50773 0.63922 0.30006 0.10341 0.01736 5 2 H 1S 0.01758 -0.00587 -0.02219 -0.10976 0.07286 6 3 C 1S -0.14165 0.15948 0.10081 -0.10397 -0.02898 7 1PX -0.31680 0.30503 0.22278 0.11037 -0.00899 8 1PY 0.02740 0.00603 -0.02054 -0.27125 0.06509 9 1PZ 0.35254 -0.40504 -0.27290 0.10237 0.07722 10 4 H 1S 0.00718 -0.11014 -0.15331 -0.08601 -0.07181 11 5 C 1S 0.02628 -0.03003 -0.00710 0.14162 0.02010 12 1PX 0.04101 -0.03862 0.03881 0.15354 0.06264 13 1PY -0.08515 -0.01430 0.10999 -0.25865 0.02440 14 1PZ -0.39687 -0.29348 0.62592 -0.02429 -0.00671 15 6 H 1S 0.03937 -0.02823 -0.00819 0.03651 -0.12612 16 7 C 1S -0.02683 0.01800 0.01796 0.05263 -0.21678 17 1PX -0.09195 0.07821 -0.01002 -0.03987 0.24053 18 1PY -0.10873 0.10384 -0.13928 -0.13683 0.33058 19 1PZ -0.44715 0.37339 -0.55277 0.10995 -0.11525 20 8 H 1S 0.01399 -0.02683 0.00314 0.13100 -0.00568 21 9 C 1S -0.01991 -0.02978 -0.00537 0.06306 0.06956 22 1PX 0.00976 -0.03169 -0.00153 0.10373 0.15011 23 1PY 0.07919 0.07049 -0.00408 -0.40413 0.49523 24 1PZ 0.14212 0.00380 0.01088 -0.07929 -0.03378 25 10 H 1S 0.12877 -0.05383 0.08316 -0.01580 0.01575 26 11 H 1S -0.06168 0.04278 -0.01853 0.10159 0.09554 27 12 C 1S -0.04414 0.04980 -0.00627 0.02770 0.21813 28 1PX -0.05226 0.03063 0.07848 0.50397 0.31229 29 1PY -0.06145 0.05017 -0.04626 -0.28320 0.22741 30 1PZ -0.16004 0.00084 -0.01597 -0.03783 0.17876 31 13 H 1S -0.01169 -0.04957 -0.01243 -0.04980 0.15500 32 14 H 1S 0.13645 0.08996 0.04511 0.02166 0.05121 21 22 23 24 25 V V V V V Eigenvalues -- 0.15697 0.16811 0.20112 0.20949 0.21507 1 1 C 1S -0.00658 -0.15544 0.34795 0.05464 -0.29276 2 1PX 0.05507 0.29002 0.13343 -0.00519 -0.21544 3 1PY 0.07822 0.13639 0.40536 -0.05541 0.11378 4 1PZ 0.03031 0.01228 -0.04691 -0.05061 0.00064 5 2 H 1S 0.07015 0.16415 0.02645 -0.07353 0.38671 6 3 C 1S 0.18050 0.07288 -0.25180 0.03522 0.03417 7 1PX -0.21613 -0.10621 0.39057 -0.05852 -0.11612 8 1PY 0.40569 0.31885 0.31516 0.03964 -0.14519 9 1PZ -0.07716 -0.01359 0.18529 0.01904 -0.10576 10 4 H 1S 0.01222 -0.02180 -0.20065 -0.01096 0.12336 11 5 C 1S -0.25744 -0.11717 -0.05230 -0.17890 -0.17446 12 1PX -0.15276 -0.24682 0.27675 0.20106 -0.00359 13 1PY 0.35870 0.19326 -0.00018 0.06772 -0.09302 14 1PZ -0.06093 -0.01448 -0.05392 -0.00528 0.04334 15 6 H 1S -0.03728 0.09453 -0.12300 -0.01523 0.22564 16 7 C 1S -0.03386 0.19256 0.17040 0.11214 -0.06541 17 1PX 0.09432 -0.29967 0.19042 0.23628 0.14465 18 1PY 0.13234 -0.23239 -0.12199 -0.07925 -0.17787 19 1PZ -0.00108 0.05429 0.03477 -0.04887 0.00811 20 8 H 1S -0.05827 -0.14363 0.06915 0.07829 0.25723 21 9 C 1S 0.22731 -0.21245 -0.06746 -0.01446 -0.10190 22 1PX 0.30962 -0.30882 -0.01026 0.24313 0.16036 23 1PY -0.19814 -0.15661 -0.08666 0.00666 -0.03608 24 1PZ -0.24839 0.24022 0.04088 0.34653 0.19865 25 10 H 1S 0.07849 -0.11728 0.00065 -0.35974 -0.13577 26 11 H 1S 0.07243 -0.03965 0.06179 0.36651 0.28899 27 12 C 1S -0.16749 0.18104 -0.10532 -0.02663 -0.05664 28 1PX 0.16765 0.22491 -0.02767 -0.14383 0.06755 29 1PY -0.34462 0.16869 0.09507 -0.17445 0.19527 30 1PZ -0.20254 0.19718 -0.15351 0.32335 -0.25213 31 13 H 1S -0.00211 0.01267 0.22158 -0.30953 0.30544 32 14 H 1S -0.06936 0.11217 -0.09644 0.35124 -0.21613 26 27 28 29 30 V V V V V Eigenvalues -- 0.22265 0.22674 0.23188 0.23345 0.23650 1 1 C 1S -0.14702 -0.24621 0.09242 -0.04188 0.06545 2 1PX -0.02952 -0.15850 0.09766 -0.00023 -0.00810 3 1PY -0.20768 0.41385 -0.04196 0.13298 0.06352 4 1PZ 0.00641 -0.09279 0.01971 0.03606 -0.03327 5 2 H 1S -0.03950 0.55772 -0.13208 0.11018 0.00449 6 3 C 1S 0.19116 -0.02739 -0.09209 -0.34645 -0.09373 7 1PX -0.18070 0.11532 -0.07948 -0.15260 0.07718 8 1PY -0.11044 -0.06314 0.12320 -0.07925 0.03154 9 1PZ 0.04495 0.09144 -0.12717 -0.34325 -0.00452 10 4 H 1S -0.07897 -0.10286 0.18540 0.56068 0.02768 11 5 C 1S -0.34723 0.03982 -0.19489 0.18457 -0.12743 12 1PX 0.42097 0.05362 -0.05769 0.25528 -0.14055 13 1PY 0.05398 -0.04789 -0.02609 0.15862 -0.28091 14 1PZ -0.03822 -0.00999 0.00744 -0.00381 0.04521 15 6 H 1S 0.02476 -0.02146 0.18259 -0.37138 0.36710 16 7 C 1S 0.44844 -0.03741 -0.22649 0.14929 0.08031 17 1PX 0.34196 0.05793 0.27614 -0.03821 -0.12279 18 1PY -0.01597 -0.01010 -0.31283 0.02696 0.16649 19 1PZ -0.00080 0.01819 0.08359 -0.00984 -0.00441 20 8 H 1S -0.17402 0.06708 0.52068 -0.13708 -0.23686 21 9 C 1S -0.14641 0.02974 0.03026 -0.05129 -0.34489 22 1PX -0.20011 -0.09060 -0.19949 -0.00095 0.21419 23 1PY -0.00571 0.04481 0.06014 -0.07949 -0.00964 24 1PZ -0.14864 -0.17938 -0.19917 -0.04141 -0.21691 25 10 H 1S 0.25078 0.15158 0.15839 0.05973 0.39411 26 11 H 1S -0.10691 -0.15381 -0.25206 0.02272 0.31807 27 12 C 1S 0.12025 0.12264 -0.13258 -0.13665 -0.19260 28 1PX 0.03131 -0.08836 0.04859 0.07306 -0.01713 29 1PY 0.07963 -0.27681 0.02647 0.02413 0.03873 30 1PZ -0.02138 0.17577 0.19499 0.07195 0.18270 31 13 H 1S -0.01211 -0.37812 0.05618 0.10145 0.07320 32 14 H 1S -0.10714 0.07800 0.26169 0.15762 0.26609 31 32 V V Eigenvalues -- 0.24089 0.24661 1 1 C 1S 0.10162 0.07924 2 1PX 0.19204 0.11636 3 1PY -0.00213 0.12705 4 1PZ 0.05652 0.04489 5 2 H 1S -0.13027 -0.00793 6 3 C 1S -0.15433 -0.26467 7 1PX -0.03905 0.01415 8 1PY 0.10989 0.06966 9 1PZ -0.13663 -0.15908 10 4 H 1S 0.20303 0.26018 11 5 C 1S 0.00888 -0.24401 12 1PX -0.04388 -0.00857 13 1PY 0.03132 -0.33687 14 1PZ 0.00619 0.07881 15 6 H 1S -0.01060 0.40752 16 7 C 1S -0.07850 0.13011 17 1PX -0.00216 0.09790 18 1PY -0.14085 0.24048 19 1PZ 0.02166 -0.08190 20 8 H 1S 0.14774 -0.21796 21 9 C 1S -0.30596 0.32060 22 1PX 0.09273 -0.09478 23 1PY 0.09050 0.03847 24 1PZ -0.01977 0.10717 25 10 H 1S 0.22066 -0.27347 26 11 H 1S 0.25607 -0.22661 27 12 C 1S 0.46659 0.11606 28 1PX -0.14080 0.00934 29 1PY -0.09989 -0.11142 30 1PZ -0.12246 -0.08323 31 13 H 1S -0.35867 -0.10127 32 14 H 1S -0.40949 -0.12612 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13888 2 1PX 0.00390 0.95906 3 1PY -0.04100 -0.02163 1.05661 4 1PZ 0.04548 0.04501 0.01799 0.93575 5 2 H 1S 0.57638 0.32431 -0.71323 0.14426 0.87070 6 3 C 1S 0.28149 0.30231 0.38108 -0.21866 -0.01532 7 1PX -0.32067 0.01236 -0.41293 -0.45346 0.02382 8 1PY -0.41911 -0.34886 -0.39952 0.03378 0.01115 9 1PZ -0.02620 -0.18777 0.02344 0.75779 -0.01006 10 4 H 1S -0.00755 -0.01794 0.00459 0.12251 -0.00678 11 5 C 1S 0.00207 -0.00578 -0.00689 0.02699 0.04904 12 1PX 0.00316 -0.00499 -0.01501 0.03859 0.03766 13 1PY 0.00141 0.02305 0.00944 -0.02659 -0.06630 14 1PZ 0.00437 -0.00768 -0.00947 -0.00293 0.01523 15 6 H 1S 0.03280 0.01676 0.04113 0.02872 -0.01398 16 7 C 1S -0.02330 0.01594 -0.01493 -0.02440 0.00906 17 1PX -0.00693 0.00199 -0.01460 -0.06932 0.00047 18 1PY 0.01791 -0.00523 0.00334 -0.03978 -0.00603 19 1PZ 0.00770 0.05233 0.00294 -0.16191 -0.00391 20 8 H 1S 0.00898 -0.00992 0.00386 0.01782 0.00999 21 9 C 1S -0.00245 -0.00056 -0.00405 0.00237 0.02426 22 1PX -0.01313 0.01303 0.01018 0.03298 0.02418 23 1PY 0.00376 -0.00654 0.00988 -0.01541 -0.04031 24 1PZ -0.00792 0.00022 0.00490 0.01164 -0.01745 25 10 H 1S -0.00586 0.00203 0.00112 0.02376 0.00588 26 11 H 1S 0.03942 -0.05096 0.00094 -0.03511 -0.01016 27 12 C 1S 0.21876 -0.39330 0.01933 -0.11969 -0.02295 28 1PX 0.47262 -0.66843 0.00822 -0.24430 -0.03894 29 1PY 0.00964 0.00399 0.07900 -0.00925 0.00308 30 1PZ 0.10406 -0.18249 0.01202 0.08970 -0.01766 31 13 H 1S -0.00818 -0.00620 -0.00457 0.03959 -0.01441 32 14 H 1S 0.00762 0.01034 -0.00032 -0.05063 0.02501 6 7 8 9 10 6 3 C 1S 1.16119 7 1PX 0.14741 1.06876 8 1PY 0.00576 0.00614 0.95587 9 1PZ -0.06165 0.00889 0.01230 1.00928 10 4 H 1S 0.58683 0.53794 0.05499 0.55443 0.84071 11 5 C 1S 0.22645 -0.24825 0.40006 -0.08921 -0.01316 12 1PX 0.22046 -0.11142 0.34126 -0.09554 -0.00916 13 1PY -0.36562 0.32998 -0.49014 0.14105 0.02222 14 1PZ 0.02123 -0.09266 0.09528 0.16116 0.03794 15 6 H 1S -0.01877 0.02176 -0.02824 -0.00136 -0.00072 16 7 C 1S 0.00349 0.01464 -0.00547 -0.00207 0.02304 17 1PX -0.01332 0.01797 -0.03314 0.01846 0.03549 18 1PY 0.00972 -0.00105 0.01160 -0.00848 -0.01207 19 1PZ -0.00620 -0.01728 -0.01510 -0.02086 -0.05389 20 8 H 1S 0.04547 -0.03801 0.06889 -0.02248 -0.00856 21 9 C 1S -0.01110 0.03800 -0.00942 -0.02192 0.00136 22 1PX -0.00659 0.03520 -0.01080 -0.02279 -0.00284 23 1PY -0.01716 -0.02152 -0.02813 0.04046 0.00708 24 1PZ 0.00700 -0.01958 0.00470 0.00616 0.00139 25 10 H 1S 0.00194 -0.00235 0.00294 0.00412 0.00800 26 11 H 1S 0.00241 -0.01290 0.00173 0.01334 0.00875 27 12 C 1S 0.00156 0.01756 0.00476 0.00661 0.03567 28 1PX -0.00339 0.03454 0.03071 0.01843 0.07723 29 1PY -0.01230 -0.01228 0.01188 0.00675 -0.00211 30 1PZ 0.02294 0.04098 -0.00013 -0.05207 -0.00159 31 13 H 1S 0.04235 -0.00076 -0.03978 -0.04178 -0.01366 32 14 H 1S -0.02079 -0.05525 -0.00175 0.07467 0.01616 11 12 13 14 15 11 5 C 1S 1.12668 12 1PX 0.04750 0.99575 13 1PY 0.03075 0.03762 1.03306 14 1PZ -0.00033 -0.00578 -0.01737 1.00559 15 6 H 1S 0.57607 0.41553 0.66432 -0.14241 0.86403 16 7 C 1S 0.31433 -0.50217 -0.01655 0.02565 -0.01817 17 1PX 0.51058 -0.60535 0.00749 0.09165 -0.01306 18 1PY -0.03965 0.04649 0.15944 0.19614 0.01201 19 1PZ -0.01806 0.09201 0.13300 0.93094 0.00143 20 8 H 1S -0.01909 0.01359 0.00787 -0.00547 -0.01212 21 9 C 1S -0.00238 0.00848 0.00948 -0.01080 0.04205 22 1PX -0.01088 0.02061 -0.00660 -0.01301 0.04258 23 1PY 0.00071 0.02842 0.01282 -0.00868 0.06719 24 1PZ -0.00373 -0.00816 -0.01308 -0.05749 -0.02218 25 10 H 1S 0.00354 -0.01246 -0.01618 -0.09702 0.00076 26 11 H 1S 0.03342 -0.04154 0.00714 0.04415 -0.00814 27 12 C 1S -0.02606 0.00417 0.02566 0.02538 0.01077 28 1PX -0.02067 -0.02732 0.02691 -0.03272 0.00645 29 1PY -0.01279 0.01645 0.00760 0.04667 0.00517 30 1PZ -0.01434 0.00320 0.01432 0.00843 0.00307 31 13 H 1S 0.00736 -0.00456 -0.00537 -0.01437 0.00482 32 14 H 1S 0.00533 0.00340 -0.00719 -0.00353 0.00420 16 17 18 19 20 16 7 C 1S 1.11971 17 1PX -0.04311 0.99989 18 1PY 0.04591 -0.03774 1.02632 19 1PZ -0.00763 0.00154 0.00403 1.01686 20 8 H 1S 0.58433 -0.39706 0.66978 -0.12912 0.86172 21 9 C 1S 0.22139 -0.20483 -0.34588 0.10230 -0.02155 22 1PX 0.25263 -0.13087 -0.32969 0.10849 -0.01621 23 1PY 0.39027 -0.34784 -0.45423 0.15874 -0.03022 24 1PZ -0.13595 0.11853 0.20020 0.07529 0.01667 25 10 H 1S 0.00347 0.00448 0.00857 0.03785 0.02312 26 11 H 1S -0.00393 -0.00720 -0.00127 -0.01886 -0.01231 27 12 C 1S -0.00046 -0.00313 0.00017 -0.00201 0.02578 28 1PX -0.00260 0.00980 -0.01119 -0.00818 -0.02185 29 1PY -0.00802 0.01083 0.00823 -0.02713 0.04496 30 1PZ 0.01143 -0.00178 0.00187 0.01143 0.01755 31 13 H 1S 0.03953 -0.02446 -0.04422 0.02389 -0.01137 32 14 H 1S -0.00782 -0.00246 0.00179 -0.02229 0.00814 21 22 23 24 25 21 9 C 1S 1.07422 22 1PX -0.04549 1.07605 23 1PY -0.00117 -0.00353 0.98413 24 1PZ 0.03058 0.04304 -0.01455 1.11450 25 10 H 1S 0.51716 0.02238 -0.06220 0.83098 0.85722 26 11 H 1S 0.52111 -0.78397 0.04799 -0.28501 0.01904 27 12 C 1S 0.19577 0.21156 -0.34488 -0.17609 0.00497 28 1PX -0.16411 -0.06206 0.27171 0.13742 0.00538 29 1PY 0.36018 0.30839 -0.45866 -0.27198 0.00337 30 1PZ 0.17622 0.15176 -0.27140 -0.06772 -0.01006 31 13 H 1S -0.00694 -0.00794 -0.00195 0.00194 -0.01047 32 14 H 1S 0.00644 0.00876 -0.00054 0.00691 0.06296 26 27 28 29 30 26 11 H 1S 0.86534 27 12 C 1S -0.00893 1.07855 28 1PX -0.01050 -0.02772 0.99998 29 1PY -0.00522 -0.03640 0.03125 1.06093 30 1PZ -0.00119 -0.02172 0.00299 -0.04019 1.12983 31 13 H 1S 0.00459 0.52409 -0.34761 -0.68519 0.32131 32 14 H 1S -0.01277 0.51112 -0.10052 0.03203 -0.82870 31 32 31 13 H 1S 0.86339 32 14 H 1S 0.02216 0.84946 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13888 2 1PX 0.00000 0.95906 3 1PY 0.00000 0.00000 1.05661 4 1PZ 0.00000 0.00000 0.00000 0.93575 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87070 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.16119 7 1PX 0.00000 1.06876 8 1PY 0.00000 0.00000 0.95587 9 1PZ 0.00000 0.00000 0.00000 1.00928 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84071 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12668 12 1PX 0.00000 0.99575 13 1PY 0.00000 0.00000 1.03306 14 1PZ 0.00000 0.00000 0.00000 1.00559 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86403 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11971 17 1PX 0.00000 0.99989 18 1PY 0.00000 0.00000 1.02632 19 1PZ 0.00000 0.00000 0.00000 1.01686 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86172 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07422 22 1PX 0.00000 1.07605 23 1PY 0.00000 0.00000 0.98413 24 1PZ 0.00000 0.00000 0.00000 1.11450 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85722 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86534 27 12 C 1S 0.00000 1.07855 28 1PX 0.00000 0.00000 0.99998 29 1PY 0.00000 0.00000 0.00000 1.06093 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12983 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86339 32 14 H 1S 0.00000 0.84946 Gross orbital populations: 1 1 1 C 1S 1.13888 2 1PX 0.95906 3 1PY 1.05661 4 1PZ 0.93575 5 2 H 1S 0.87070 6 3 C 1S 1.16119 7 1PX 1.06876 8 1PY 0.95587 9 1PZ 1.00928 10 4 H 1S 0.84071 11 5 C 1S 1.12668 12 1PX 0.99575 13 1PY 1.03306 14 1PZ 1.00559 15 6 H 1S 0.86403 16 7 C 1S 1.11971 17 1PX 0.99989 18 1PY 1.02632 19 1PZ 1.01686 20 8 H 1S 0.86172 21 9 C 1S 1.07422 22 1PX 1.07605 23 1PY 0.98413 24 1PZ 1.11450 25 10 H 1S 0.85722 26 11 H 1S 0.86534 27 12 C 1S 1.07855 28 1PX 0.99998 29 1PY 1.06093 30 1PZ 1.12983 31 13 H 1S 0.86339 32 14 H 1S 0.84946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.090298 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870700 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195099 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840714 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161071 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864028 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.162781 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861717 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.248892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857217 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269288 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.863389 0.000000 14 H 0.000000 0.849465 Mulliken charges: 1 1 C -0.090298 2 H 0.129300 3 C -0.195099 4 H 0.159286 5 C -0.161071 6 H 0.135972 7 C -0.162781 8 H 0.138283 9 C -0.248892 10 H 0.142783 11 H 0.134660 12 C -0.269288 13 H 0.136611 14 H 0.150535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039002 3 C -0.035813 5 C -0.025100 7 C -0.024498 9 C 0.028551 12 C 0.017858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0581 Y= -0.5353 Z= 0.6781 Tot= 1.3660 N-N= 1.330500378977D+02 E-N=-2.264320950267D+02 KE=-1.965560425341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.081435 -1.088753 2 O -0.953319 -0.956652 3 O -0.944028 -0.944577 4 O -0.804443 -0.800938 5 O -0.746452 -0.744247 6 O -0.632542 -0.634816 7 O -0.619751 -0.609779 8 O -0.566377 -0.570121 9 O -0.523001 -0.467504 10 O -0.514041 -0.492516 11 O -0.488408 -0.470821 12 O -0.477044 -0.479257 13 O -0.441664 -0.429193 14 O -0.415989 -0.411696 15 O -0.378116 -0.378821 16 O -0.334661 -0.348110 17 V 0.013050 -0.274205 18 V 0.056489 -0.244695 19 V 0.137470 -0.180932 20 V 0.147266 -0.184442 21 V 0.156974 -0.182316 22 V 0.168113 -0.180147 23 V 0.201122 -0.171054 24 V 0.209493 -0.213245 25 V 0.215068 -0.220416 26 V 0.222655 -0.178496 27 V 0.226741 -0.206230 28 V 0.231882 -0.208724 29 V 0.233452 -0.218144 30 V 0.236498 -0.216524 31 V 0.240892 -0.222361 32 V 0.246615 -0.198851 Total kinetic energy from orbitals=-1.965560425341D+01 Leave Link 601 at Thu Nov 02 15:16:05 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:16:07 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:16:07 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:16:08 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-4.16289164D-01-2.10594737D-01 2.66794413D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018352245 0.010196122 0.011985930 2 1 -0.007283161 -0.007409283 -0.000966776 3 6 0.062785065 -0.066928301 -0.058549400 4 1 -0.015720399 0.037080125 0.015723168 5 6 -0.025008015 -0.012557106 0.011491006 6 1 -0.003549790 0.009501199 0.005219800 7 6 -0.029233972 0.012025933 0.003302898 8 1 0.005959843 -0.004646645 -0.004068621 9 6 0.012006661 0.026093953 0.017726064 10 1 -0.004116413 -0.001383552 -0.020425908 11 1 0.012817701 -0.014913588 -0.001078846 12 6 -0.019870019 0.033544648 0.000817246 13 1 -0.012597699 -0.014616577 -0.001344438 14 1 0.005457953 -0.005986926 0.020167876 ------------------------------------------------------------------- Cartesian Forces: Max 0.066928301 RMS 0.022292176 Leave Link 716 at Thu Nov 02 15:16:09 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045999679 RMS 0.011266986 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11267D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00626 0.00872 0.00990 0.01305 0.01514 Eigenvalues --- 0.01657 0.03626 0.04083 0.04721 0.05616 Eigenvalues --- 0.06156 0.08709 0.08788 0.08922 0.10759 Eigenvalues --- 0.11893 0.15993 0.15994 0.15998 0.19867 Eigenvalues --- 0.20040 0.22480 0.26443 0.27971 0.29084 Eigenvalues --- 0.29560 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48574 Eigenvalues --- 0.52086 RFO step: Lambda=-4.81855196D-02 EMin= 6.25679666D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.05123643 RMS(Int)= 0.00856422 Iteration 2 RMS(Cart)= 0.00711486 RMS(Int)= 0.00446306 Iteration 3 RMS(Cart)= 0.00009985 RMS(Int)= 0.00446132 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00446132 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00795 0.00000 0.01698 0.01698 2.03898 R2 2.59383 -0.01718 0.00000 -0.03026 -0.02761 2.56622 R3 2.90850 -0.02362 0.00000 -0.06184 -0.06134 2.84716 R4 2.02201 0.01247 0.00000 0.02663 0.02663 2.04864 R5 2.94451 -0.04600 0.00000 -0.13588 -0.13371 2.81081 R6 2.02201 0.00711 0.00000 0.01517 0.01517 2.03718 R7 2.56206 -0.01858 0.00000 -0.02934 -0.02942 2.53265 R8 2.02201 0.00595 0.00000 0.01270 0.01270 2.03470 R9 2.87592 -0.00860 0.00000 -0.01804 -0.02027 2.85565 R10 2.02201 0.02064 0.00000 0.04406 0.04406 2.06606 R11 2.02201 0.01936 0.00000 0.04135 0.04135 2.06335 R12 2.88039 0.01645 0.00000 0.04716 0.04450 2.92489 R13 2.02201 0.01874 0.00000 0.04002 0.04002 2.06202 R14 2.02201 0.02144 0.00000 0.04577 0.04577 2.06778 A1 2.06751 0.00924 0.00000 0.04197 0.03935 2.10686 A2 2.06770 -0.00411 0.00000 -0.01551 -0.01819 2.04951 A3 2.14761 -0.00519 0.00000 -0.02717 -0.02227 2.12534 A4 1.91142 0.01597 0.00000 0.16941 0.15058 2.06200 A5 1.97865 0.01835 0.00000 0.06957 0.06050 2.03915 A6 1.88620 0.00230 0.00000 0.08500 0.05915 1.94535 A7 2.06662 -0.00552 0.00000 -0.01984 -0.02168 2.04494 A8 2.15056 -0.00626 0.00000 -0.03465 -0.03106 2.11951 A9 2.06585 0.01178 0.00000 0.05473 0.05288 2.11873 A10 2.09845 0.00433 0.00000 0.02092 0.02113 2.11958 A11 2.08567 0.00282 0.00000 0.00854 0.00757 2.09324 A12 2.09873 -0.00710 0.00000 -0.02861 -0.02839 2.07035 A13 1.89125 0.00104 0.00000 0.00109 0.00170 1.89295 A14 1.93154 0.00081 0.00000 -0.00338 -0.00222 1.92932 A15 1.90785 -0.00454 0.00000 -0.00279 -0.00571 1.90213 A16 1.91047 -0.00264 0.00000 -0.01563 -0.01607 1.89441 A17 1.92234 0.00272 0.00000 0.00833 0.00903 1.93137 A18 1.90048 0.00262 0.00000 0.01237 0.01323 1.91370 A19 1.93479 -0.00906 0.00000 -0.02743 -0.02663 1.90815 A20 1.92358 0.00014 0.00000 -0.00656 -0.00623 1.91735 A21 1.88378 0.00360 0.00000 0.01166 0.01117 1.89495 A22 1.89367 0.00723 0.00000 0.03431 0.03410 1.92777 A23 1.91383 0.00137 0.00000 0.00319 0.00295 1.91678 A24 1.91425 -0.00337 0.00000 -0.01569 -0.01572 1.89853 D1 -0.97261 0.01848 0.00000 0.19668 0.20375 -0.76886 D2 -3.08053 -0.00816 0.00000 -0.07958 -0.08569 3.11696 D3 2.19823 0.02071 0.00000 0.22561 0.23421 2.43244 D4 0.09031 -0.00593 0.00000 -0.05064 -0.05523 0.03508 D5 2.51198 0.00388 0.00000 0.04458 0.04508 2.55706 D6 0.41518 0.00060 0.00000 0.02371 0.02378 0.43896 D7 -1.67497 0.00242 0.00000 0.03949 0.03976 -1.63521 D8 -0.65886 0.00186 0.00000 0.01655 0.01650 -0.64236 D9 -2.75567 -0.00141 0.00000 -0.00432 -0.00480 -2.76046 D10 1.43737 0.00041 0.00000 0.01146 0.01118 1.44855 D11 -2.94608 0.01383 0.00000 0.10741 0.10999 -2.83609 D12 0.21453 0.01338 0.00000 0.09188 0.09558 0.31011 D13 1.21501 -0.01996 0.00000 -0.21268 -0.21264 1.00236 D14 -1.90757 -0.02041 0.00000 -0.22821 -0.22705 -2.13463 D15 -3.07080 -0.00416 0.00000 -0.03289 -0.03227 -3.10307 D16 0.09833 -0.00637 0.00000 -0.06778 -0.06701 0.03133 D17 0.08979 -0.00444 0.00000 -0.04765 -0.04648 0.04332 D18 -3.02426 -0.00665 0.00000 -0.08254 -0.08122 -3.10547 D19 1.43117 0.00196 0.00000 0.02994 0.02903 1.46020 D20 -2.75714 -0.00014 0.00000 0.00943 0.00912 -2.74802 D21 -0.66409 0.00070 0.00000 0.02084 0.02045 -0.64364 D22 -1.68288 -0.00043 0.00000 -0.00575 -0.00551 -1.68838 D23 0.41200 -0.00253 0.00000 -0.02626 -0.02542 0.38658 D24 2.50505 -0.00169 0.00000 -0.01485 -0.01409 2.49096 D25 0.89411 0.00022 0.00000 0.00481 0.00419 0.89830 D26 3.00864 -0.00055 0.00000 0.00187 0.00144 3.01008 D27 -1.18412 0.00052 0.00000 0.00538 0.00499 -1.17913 D28 -1.18196 0.00008 0.00000 0.00016 0.00019 -1.18177 D29 0.93257 -0.00069 0.00000 -0.00278 -0.00256 0.93001 D30 3.02300 0.00039 0.00000 0.00073 0.00099 3.02399 D31 3.00615 0.00004 0.00000 0.00657 0.00610 3.01225 D32 -1.16250 -0.00073 0.00000 0.00363 0.00334 -1.15916 D33 0.92793 0.00035 0.00000 0.00715 0.00689 0.93482 Item Value Threshold Converged? Maximum Force 0.046000 0.000450 NO RMS Force 0.011267 0.000300 NO Maximum Displacement 0.253508 0.001800 NO RMS Displacement 0.053667 0.001200 NO Predicted change in Energy=-3.238906D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:16:25 2017, MaxMem= 805306368 cpu: 16.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571705 0.139943 0.495738 2 1 0 -0.492131 0.015768 0.626264 3 6 0 1.112682 1.376723 0.347935 4 1 0 0.615597 2.076484 -0.314256 5 6 0 2.591518 1.450193 0.206351 6 1 0 3.055460 2.407963 0.378353 7 6 0 3.316292 0.373024 -0.126207 8 1 0 4.389914 0.417664 -0.194503 9 6 0 2.627253 -0.942557 -0.405540 10 1 0 2.287705 -0.941667 -1.444791 11 1 0 3.320260 -1.774938 -0.267404 12 6 0 1.428066 -1.097973 0.560607 13 1 0 0.834383 -1.973737 0.293692 14 1 0 1.790760 -1.217507 1.586024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078983 0.000000 3 C 1.357986 2.122520 0.000000 4 H 2.099573 2.521545 1.084092 0.000000 5 C 2.424901 3.426777 1.487414 2.137180 0.000000 6 H 3.365521 4.285961 2.199720 2.557834 1.078030 7 C 2.823810 3.898453 2.467411 3.198577 1.340218 8 H 3.890024 4.966845 3.457497 4.124500 2.112115 9 C 2.491864 3.422508 2.870664 3.629009 2.470009 10 H 2.807167 3.596309 3.157448 3.630880 2.922254 11 H 3.435654 4.305764 3.896795 4.706469 3.340207 12 C 1.506652 2.220786 2.503761 3.391558 2.823521 13 H 2.139502 2.414203 3.362436 4.101434 3.849474 14 H 2.125439 2.766533 2.953419 3.980258 3.108269 6 7 8 9 10 6 H 0.000000 7 C 2.112721 0.000000 8 H 2.463782 1.076718 0.000000 9 C 3.467540 1.511144 2.236451 0.000000 10 H 3.890157 2.127221 2.798265 1.093314 0.000000 11 H 4.240729 2.152602 2.440692 1.091879 1.773909 12 C 3.869524 2.490169 3.411728 1.547786 2.187471 13 H 4.913211 3.441435 4.312648 2.183263 2.489906 14 H 4.025167 2.790837 3.549600 2.177532 3.083647 11 12 13 14 11 H 0.000000 12 C 2.173542 0.000000 13 H 2.556156 1.091176 0.000000 14 H 2.466839 1.094220 1.776700 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.06D+00 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 -0.267532 -1.389801 0.031232 2 1 0 -0.584172 -2.411346 0.174016 3 6 0 1.048243 -1.057834 0.082817 4 1 0 1.651843 -1.481881 0.877238 5 6 0 1.390560 0.369480 -0.158004 6 1 0 2.415139 0.594798 -0.406232 7 6 0 0.466079 1.335347 -0.065143 8 1 0 0.705738 2.364144 -0.273620 9 6 0 -0.950301 0.987912 0.330728 10 1 0 -1.001914 0.935672 1.421573 11 1 0 -1.644037 1.757734 -0.013225 12 6 0 -1.329686 -0.373786 -0.299739 13 1 0 -2.296370 -0.712147 0.076691 14 1 0 -1.390405 -0.274886 -1.387787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0816431 5.0408106 2.7464884 Leave Link 202 at Thu Nov 02 15:16:25 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.521077646 ECS= 2.634445149 EG= 0.307472552 EHC= 0.000436705 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.463432052 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4696809990 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:16:26 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:16:27 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:16:28 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.927879 0.002656 -0.001650 0.372868 Ang= 43.79 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:16:29 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.642136287454207E-01 DIIS: error= 8.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.642136287454207E-01 IErMin= 1 ErrMin= 8.72D-03 ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.88D-03 MaxDP=2.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.557944709689764E-01 Delta-E= -0.008419157776 Rises=F Damp=F DIIS: error= 4.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.557944709689764E-01 IErMin= 2 ErrMin= 4.01D-03 ErrMax= 4.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 2.21D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.01D-02 Coeff-Com: -0.614D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.590D+00 0.159D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=1.73D-02 DE=-8.42D-03 OVMax= 1.24D-02 Cycle 3 Pass 1 IDiag 3: E= 0.536418364254985E-01 Delta-E= -0.002152634543 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.536418364254985E-01 IErMin= 3 ErrMin= 7.00D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 3.88D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: 0.286D+00-0.862D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.284D+00-0.856D+00 0.157D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.63D-04 MaxDP=4.15D-03 DE=-2.15D-03 OVMax= 3.75D-03 Cycle 4 Pass 1 IDiag 3: E= 0.535213256345912E-01 Delta-E= -0.000120510791 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.535213256345912E-01 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.264D-01 0.966D-01-0.391D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.964D-01-0.390D+00 0.132D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=7.87D-04 DE=-1.21D-04 OVMax= 1.24D-03 Cycle 5 Pass 1 IDiag 3: E= 0.535136525910787E-01 Delta-E= -0.000007673044 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.535136525910787E-01 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.228D-01 0.684D-01-0.701D+00 0.162D+01 Coeff: -0.101D-01 0.228D-01 0.684D-01-0.701D+00 0.162D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=3.27D-04 DE=-7.67D-06 OVMax= 5.02D-04 Cycle 6 Pass 1 IDiag 3: E= 0.535127339884127E-01 Delta-E= -0.000000918603 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.535127339884127E-01 IErMin= 6 ErrMin= 9.64D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-02-0.112D-01-0.362D-01 0.382D+00-0.100D+01 0.166D+01 Coeff: 0.490D-02-0.112D-01-0.362D-01 0.382D+00-0.100D+01 0.166D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=7.61D-05 DE=-9.19D-07 OVMax= 8.98D-05 Cycle 7 Pass 1 IDiag 3: E= 0.535126851499115E-01 Delta-E= -0.000000048839 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.535126851499115E-01 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 6.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.783D-02 0.269D-01-0.280D+00 0.750D+00-0.140D+01 Coeff-Com: 0.190D+01 Coeff: -0.346D-02 0.783D-02 0.269D-01-0.280D+00 0.750D+00-0.140D+01 Coeff: 0.190D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=3.64D-05 DE=-4.88D-08 OVMax= 3.14D-05 Cycle 8 Pass 1 IDiag 3: E= 0.535126795353733E-01 Delta-E= -0.000000005615 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.535126795353733E-01 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.345D-02-0.164D-01 0.158D+00-0.418D+00 0.800D+00 Coeff-Com: -0.141D+01 0.189D+01 Coeff: 0.162D-02-0.345D-02-0.164D-01 0.158D+00-0.418D+00 0.800D+00 Coeff: -0.141D+01 0.189D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.79D-05 DE=-5.61D-09 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 3: E= 0.535126784777731E-01 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.535126784777731E-01 IErMin= 9 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-03 0.494D-03 0.883D-02-0.697D-01 0.178D+00-0.338D+00 Coeff-Com: 0.670D+00-0.130D+01 0.185D+01 Coeff: -0.364D-03 0.494D-03 0.883D-02-0.697D-01 0.178D+00-0.338D+00 Coeff: 0.670D+00-0.130D+01 0.185D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=9.80D-06 DE=-1.06D-09 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 3: E= 0.535126783257454E-01 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.535126783257454E-01 IErMin=10 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-04 0.326D-04-0.345D-02 0.249D-01-0.623D-01 0.116D+00 Coeff-Com: -0.241D+00 0.531D+00-0.100D+01 0.164D+01 Coeff: 0.590D-04 0.326D-04-0.345D-02 0.249D-01-0.623D-01 0.116D+00 Coeff: -0.241D+00 0.531D+00-0.100D+01 0.164D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.97D-06 DE=-1.52D-10 OVMax= 3.52D-06 Cycle 11 Pass 1 IDiag 3: E= 0.535126783156272E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.535126783156272E-01 IErMin=11 ErrMin= 3.23D-08 ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-14 BMatP= 8.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.108D-03 0.136D-02-0.879D-02 0.214D-01-0.394D-01 Coeff-Com: 0.867D-01-0.213D+00 0.450D+00-0.939D+00 0.164D+01 Coeff: 0.121D-04-0.108D-03 0.136D-02-0.879D-02 0.214D-01-0.394D-01 Coeff: 0.867D-01-0.213D+00 0.450D+00-0.939D+00 0.164D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=5.44D-07 DE=-1.01D-11 OVMax= 7.43D-07 Cycle 12 Pass 1 IDiag 3: E= 0.535126783158546E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.97D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.535126783156272E-01 IErMin=12 ErrMin= 6.97D-09 ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 5.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.598D-04-0.548D-03 0.335D-02-0.805D-02 0.147D-01 Coeff-Com: -0.335D-01 0.860D-01-0.188D+00 0.418D+00-0.906D+00 0.161D+01 Coeff: -0.110D-04 0.598D-04-0.548D-03 0.335D-02-0.805D-02 0.147D-01 Coeff: -0.335D-01 0.860D-01-0.188D+00 0.418D+00-0.906D+00 0.161D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=8.75D-08 DE= 2.27D-13 OVMax= 1.24D-07 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.535126783159E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0027 KE=-1.968483787738D+01 PE=-2.273124396952D+02 EE= 1.135811092519D+02 Leave Link 502 at Thu Nov 02 15:16:35 2017, MaxMem= 805306368 cpu: 6.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:16:36 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:16:36 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:16:37 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-3.23681935D-01 1.13118483D-01 1.66617823D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939073 0.014445766 0.010300372 2 1 -0.003792355 -0.003086692 -0.002962090 3 6 0.018557007 -0.034473215 -0.044782490 4 1 -0.009995340 0.017792634 0.020938532 5 6 -0.007087036 0.003771677 0.008225046 6 1 -0.000004026 0.005202576 0.002076251 7 6 -0.005557373 -0.001739949 0.000675269 8 1 0.003889403 -0.002758050 -0.003215694 9 6 0.002585904 0.007828949 0.013987742 10 1 -0.002112157 -0.002192587 -0.007100519 11 1 0.003490412 -0.005829545 -0.001071030 12 6 -0.001318780 0.011852083 -0.003988068 13 1 -0.002344965 -0.006575628 -0.000358538 14 1 0.002750232 -0.004238021 0.007275217 ------------------------------------------------------------------- Cartesian Forces: Max 0.044782490 RMS 0.011576332 Leave Link 716 at Thu Nov 02 15:16:37 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015096448 RMS 0.004605473 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46055D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.14D-02 DEPred=-3.24D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 5.0454D-01 1.6997D+00 Trust test= 9.70D-01 RLast= 5.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.00890 0.00984 0.01317 0.01529 Eigenvalues --- 0.01709 0.03021 0.04099 0.04672 0.05585 Eigenvalues --- 0.06125 0.08571 0.08770 0.08985 0.11531 Eigenvalues --- 0.12970 0.15688 0.15981 0.16052 0.20023 Eigenvalues --- 0.20177 0.22165 0.26567 0.28470 0.29293 Eigenvalues --- 0.30270 0.34941 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37379 0.48296 Eigenvalues --- 0.53069 RFO step: Lambda=-1.34940090D-02 EMin= 6.37262636D-03 Quartic linear search produced a step of 0.78245. Iteration 1 RMS(Cart)= 0.04652437 RMS(Int)= 0.04728860 Iteration 2 RMS(Cart)= 0.03679954 RMS(Int)= 0.01183071 Iteration 3 RMS(Cart)= 0.00271965 RMS(Int)= 0.01136281 Iteration 4 RMS(Cart)= 0.00002114 RMS(Int)= 0.01136277 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.01136277 ITry= 1 IFail=0 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03898 0.00374 0.01328 0.00103 0.01431 2.05329 R2 2.56622 -0.00869 -0.02160 -0.00641 -0.02097 2.54525 R3 2.84716 0.00000 -0.04799 0.05544 0.00779 2.85495 R4 2.04864 0.00328 0.02084 -0.00979 0.01105 2.05969 R5 2.81081 -0.00710 -0.10462 0.07880 -0.01914 2.79166 R6 2.03718 0.00495 0.01187 0.00803 0.01990 2.05708 R7 2.53265 0.00366 -0.02302 0.03865 0.01602 2.54866 R8 2.03470 0.00397 0.00993 0.00595 0.01588 2.05058 R9 2.85565 -0.00193 -0.01586 0.01438 -0.00782 2.84783 R10 2.06606 0.00740 0.03447 -0.00745 0.02702 2.09308 R11 2.06335 0.00652 0.03235 -0.00886 0.02349 2.08684 R12 2.92489 -0.00029 0.03482 -0.04067 -0.01289 2.91201 R13 2.06202 0.00664 0.03131 -0.00714 0.02417 2.08620 R14 2.06778 0.00819 0.03581 -0.00553 0.03028 2.09806 A1 2.10686 0.00377 0.03079 0.00450 0.02774 2.13460 A2 2.04951 -0.00141 -0.01423 0.01145 -0.01049 2.03902 A3 2.12534 -0.00238 -0.01742 -0.01605 -0.01893 2.10641 A4 2.06200 0.00429 0.11782 0.04289 0.10371 2.16571 A5 2.03915 0.00608 0.04734 0.01106 0.03113 2.07028 A6 1.94535 0.00316 0.04628 0.08699 0.07108 2.01643 A7 2.04494 -0.00065 -0.01696 0.01622 -0.00748 2.03746 A8 2.11951 -0.00378 -0.02430 -0.00702 -0.01861 2.10090 A9 2.11873 0.00443 0.04138 -0.00909 0.02571 2.14444 A10 2.11958 0.00370 0.01653 0.01271 0.02899 2.14857 A11 2.09324 -0.00013 0.00592 -0.00358 0.00239 2.09563 A12 2.07035 -0.00358 -0.02221 -0.00902 -0.03146 2.03888 A13 1.89295 0.00120 0.00133 0.00496 0.00777 1.90072 A14 1.92932 0.00054 -0.00174 0.01738 0.01854 1.94786 A15 1.90213 -0.00053 -0.00447 0.02509 0.01320 1.91533 A16 1.89441 -0.00123 -0.01257 -0.01117 -0.02490 1.86951 A17 1.93137 -0.00073 0.00706 -0.02914 -0.01965 1.91172 A18 1.91370 0.00075 0.01035 -0.00721 0.00421 1.91791 A19 1.90815 -0.00014 -0.02084 0.03246 0.01391 1.92206 A20 1.91735 0.00054 -0.00487 0.02681 0.02225 1.93960 A21 1.89495 0.00174 0.00874 0.01275 0.02009 1.91503 A22 1.92777 0.00045 0.02668 -0.03315 -0.00778 1.91999 A23 1.91678 -0.00123 0.00231 -0.02218 -0.02055 1.89623 A24 1.89853 -0.00134 -0.01230 -0.01620 -0.02878 1.86975 D1 -0.76886 0.01449 0.15942 0.23236 0.40164 -0.36723 D2 3.11696 -0.00488 -0.06705 0.00871 -0.06639 3.05057 D3 2.43244 0.01510 0.18326 0.23399 0.42998 2.86242 D4 0.03508 -0.00427 -0.04322 0.01033 -0.03805 -0.00297 D5 2.55706 0.00157 0.03528 0.02411 0.06010 2.61717 D6 0.43896 0.00076 0.01861 0.02752 0.04610 0.48506 D7 -1.63521 0.00104 0.03111 0.02392 0.05566 -1.57955 D8 -0.64236 0.00116 0.01291 0.02235 0.03455 -0.60781 D9 -2.76046 0.00034 -0.00375 0.02576 0.02055 -2.73992 D10 1.44855 0.00062 0.00875 0.02216 0.03010 1.47865 D11 -2.83609 0.00631 0.08606 -0.01518 0.07190 -2.76418 D12 0.31011 0.00540 0.07479 -0.04079 0.03823 0.34834 D13 1.00236 -0.01217 -0.16638 -0.20902 -0.37197 0.63040 D14 -2.13463 -0.01308 -0.17766 -0.23463 -0.40564 -2.54027 D15 -3.10307 -0.00188 -0.02525 -0.00583 -0.03159 -3.13467 D16 0.03133 -0.00332 -0.05243 0.01133 -0.04057 -0.00924 D17 0.04332 -0.00281 -0.03637 -0.03259 -0.06730 -0.02399 D18 -3.10547 -0.00426 -0.06355 -0.01543 -0.07628 3.10144 D19 1.46020 0.00103 0.02272 0.00960 0.03005 1.49025 D20 -2.74802 0.00059 0.00714 0.00923 0.01538 -2.73264 D21 -0.64364 0.00151 0.01600 0.02713 0.04139 -0.60225 D22 -1.68838 -0.00034 -0.00431 0.02637 0.02187 -1.66652 D23 0.38658 -0.00079 -0.01989 0.02600 0.00719 0.39377 D24 2.49096 0.00014 -0.01103 0.04390 0.03320 2.52416 D25 0.89830 0.00019 0.00328 -0.03088 -0.02938 0.86892 D26 3.01008 0.00106 0.00113 0.00236 0.00250 3.01258 D27 -1.17913 -0.00111 0.00391 -0.05281 -0.04980 -1.22893 D28 -1.18177 -0.00051 0.00015 -0.03500 -0.03509 -1.21686 D29 0.93001 0.00035 -0.00200 -0.00176 -0.00322 0.92680 D30 3.02399 -0.00181 0.00078 -0.05693 -0.05552 2.96847 D31 3.01225 0.00099 0.00477 0.00168 0.00482 3.01707 D32 -1.15916 0.00185 0.00261 0.03492 0.03670 -1.12245 D33 0.93482 -0.00031 0.00539 -0.02025 -0.01560 0.91922 Item Value Threshold Converged? Maximum Force 0.015096 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.436030 0.001800 NO RMS Displacement 0.077720 0.001200 NO Predicted change in Energy=-1.854705D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:16:54 2017, MaxMem= 805306368 cpu: 16.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560105 0.144400 0.436122 2 1 0 -0.506260 0.012104 0.597258 3 6 0 1.114607 1.357352 0.248025 4 1 0 0.562448 2.236652 -0.083519 5 6 0 2.585530 1.455875 0.152918 6 1 0 3.025894 2.428732 0.364102 7 6 0 3.323763 0.368206 -0.148685 8 1 0 4.406087 0.388757 -0.223792 9 6 0 2.651295 -0.960562 -0.379418 10 1 0 2.327115 -1.019848 -1.436866 11 1 0 3.343876 -1.802642 -0.204129 12 6 0 1.424247 -1.090153 0.543695 13 1 0 0.853009 -1.999367 0.287254 14 1 0 1.777747 -1.210123 1.589297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086555 0.000000 3 C 1.346888 2.135150 0.000000 4 H 2.155818 2.560119 1.089940 0.000000 5 C 2.429510 3.441087 1.477284 2.181371 0.000000 6 H 3.362064 4.286090 2.194162 2.511140 1.088562 7 C 2.833707 3.918203 2.452786 3.334696 1.348694 8 H 3.909831 4.994711 3.463326 4.267078 2.143613 9 C 2.501824 3.445305 2.850933 3.830537 2.475252 10 H 2.825931 3.637389 3.155965 3.943398 2.953540 11 H 3.456918 4.331175 3.893539 4.905791 3.364596 12 C 1.510773 2.223668 2.484669 3.493384 2.825517 13 H 2.168800 2.447393 3.367126 4.262131 3.867606 14 H 2.155736 2.773927 2.971649 4.019394 3.134206 6 7 8 9 10 6 H 0.000000 7 C 2.144165 0.000000 8 H 2.532202 1.085121 0.000000 9 C 3.490051 1.507008 2.219048 0.000000 10 H 3.952781 2.139955 2.788878 1.107612 0.000000 11 H 4.281182 2.171649 2.435346 1.104307 1.779385 12 C 3.870411 2.492862 3.415784 1.540967 2.177782 13 H 4.933092 3.449648 4.311458 2.181147 2.470838 14 H 4.037355 2.811027 3.570977 2.168227 3.081505 11 12 13 14 11 H 0.000000 12 C 2.179875 0.000000 13 H 2.546484 1.103968 0.000000 14 H 2.453613 1.110243 1.781394 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.29D-01 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 0.268804 -1.394186 0.047980 2 1 0 0.346567 -2.473222 0.149148 3 6 0 1.343347 -0.585257 0.119383 4 1 0 2.285352 -0.861313 0.593079 5 6 0 1.162221 0.856821 -0.145139 6 1 0 2.048993 1.416219 -0.437845 7 6 0 -0.060619 1.418443 -0.054476 8 1 0 -0.245169 2.470612 -0.245184 9 6 0 -1.254865 0.573208 0.306672 10 1 0 -1.323635 0.501952 1.409848 11 1 0 -2.196693 1.027011 -0.049019 12 6 0 -1.094038 -0.837686 -0.291737 13 1 0 -1.897272 -1.498614 0.078039 14 1 0 -1.207239 -0.770707 -1.394161 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0956787 5.0192481 2.7259137 Leave Link 202 at Thu Nov 02 15:16:55 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.288452696 ECS= 2.597939427 EG= 0.307192095 EHC= 0.000409158 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.193993375 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2002423220 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:16:55 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:16:56 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:16:57 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982258 -0.000875 -0.000874 -0.187532 Ang= -21.62 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:16:58 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.505916535474000E-01 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.505916535474000E-01 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.56D-03 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.44D-03 MaxDP=4.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.393296461579951E-01 Delta-E= -0.011262007389 Rises=F Damp=F DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.393296461579951E-01 IErMin= 2 ErrMin= 6.88D-03 ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 Coeff-Com: -0.739D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.688D+00 0.169D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.83D-03 MaxDP=3.65D-02 DE=-1.13D-02 OVMax= 1.88D-02 Cycle 3 Pass 1 IDiag 3: E= 0.359768585575750E-01 Delta-E= -0.003352787600 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.359768585575750E-01 IErMin= 3 ErrMin= 9.65D-04 ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 5.34D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: 0.357D+00-0.951D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.353D+00-0.942D+00 0.159D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.50D-04 MaxDP=6.73D-03 DE=-3.35D-03 OVMax= 4.59D-03 Cycle 4 Pass 1 IDiag 3: E= 0.358259933592819E-01 Delta-E= -0.000150865198 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.358259933592819E-01 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.320D-01 0.101D+00-0.383D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.320D-01 0.101D+00-0.383D+00 0.131D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=1.20D-03 DE=-1.51D-04 OVMax= 1.57D-03 Cycle 5 Pass 1 IDiag 3: E= 0.358161051698573E-01 Delta-E= -0.000009888189 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.358161051698573E-01 IErMin= 5 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.400D-01 0.330D-01-0.642D+00 0.159D+01 Coeff: -0.175D-01 0.400D-01 0.330D-01-0.642D+00 0.159D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=5.08D-04 DE=-9.89D-06 OVMax= 5.48D-04 Cycle 6 Pass 1 IDiag 3: E= 0.358149549068401E-01 Delta-E= -0.000001150263 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.358149549068401E-01 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-02-0.153D-01-0.161D-01 0.291D+00-0.824D+00 0.156D+01 Coeff: 0.666D-02-0.153D-01-0.161D-01 0.291D+00-0.824D+00 0.156D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.27D-05 DE=-1.15D-06 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 3: E= 0.358149015737581E-01 Delta-E= -0.000000053333 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.358149015737581E-01 IErMin= 7 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-10 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.655D-02 0.154D-01-0.191D+00 0.538D+00-0.120D+01 Coeff-Com: 0.184D+01 Coeff: -0.304D-02 0.655D-02 0.154D-01-0.191D+00 0.538D+00-0.120D+01 Coeff: 0.184D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=4.76D-05 DE=-5.33D-08 OVMax= 5.49D-05 Cycle 8 Pass 1 IDiag 3: E= 0.358148919058294E-01 Delta-E= -0.000000009668 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.358148919058294E-01 IErMin= 8 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.131D-02-0.106D-01 0.969D-01-0.265D+00 0.627D+00 Coeff-Com: -0.140D+01 0.196D+01 Coeff: 0.771D-03-0.131D-02-0.106D-01 0.969D-01-0.265D+00 0.627D+00 Coeff: -0.140D+01 0.196D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=3.44D-05 DE=-9.67D-09 OVMax= 4.25D-05 Cycle 9 Pass 1 IDiag 3: E= 0.358148896408750E-01 Delta-E= -0.000000002265 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.358148896408750E-01 IErMin= 9 ErrMin= 7.75D-07 ErrMax= 7.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-04-0.435D-03 0.710D-02-0.506D-01 0.132D+00-0.316D+00 Coeff-Com: 0.824D+00-0.150D+01 0.191D+01 Coeff: 0.264D-04-0.435D-03 0.710D-02-0.506D-01 0.132D+00-0.316D+00 Coeff: 0.824D+00-0.150D+01 0.191D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.22D-05 DE=-2.26D-09 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 3: E= 0.358148894055432E-01 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.358148894055432E-01 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-04 0.299D-03-0.324D-02 0.219D-01-0.564D-01 0.135D+00 Coeff-Com: -0.358D+00 0.684D+00-0.104D+01 0.161D+01 Coeff: -0.529D-04 0.299D-03-0.324D-02 0.219D-01-0.564D-01 0.135D+00 Coeff: -0.358D+00 0.684D+00-0.104D+01 0.161D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.96D-06 DE=-2.35D-10 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 3: E= 0.358148893949704E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.358148893949704E-01 IErMin=11 ErrMin= 3.06D-08 ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-14 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.153D-03 0.142D-02-0.938D-02 0.240D-01-0.573D-01 Coeff-Com: 0.154D+00-0.301D+00 0.475D+00-0.912D+00 0.163D+01 Coeff: 0.320D-04-0.153D-03 0.142D-02-0.938D-02 0.240D-01-0.573D-01 Coeff: 0.154D+00-0.301D+00 0.475D+00-0.912D+00 0.163D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=3.96D-07 DE=-1.06D-11 OVMax= 5.68D-07 Cycle 12 Pass 1 IDiag 3: E= 0.358148893941745E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.04D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.358148893941745E-01 IErMin=12 ErrMin= 7.04D-09 ErrMax= 7.04D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-15 BMatP= 6.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04 0.648D-04-0.579D-03 0.379D-02-0.969D-02 0.232D-01 Coeff-Com: -0.625D-01 0.123D+00-0.195D+00 0.387D+00-0.837D+00 0.157D+01 Coeff: -0.141D-04 0.648D-04-0.579D-03 0.379D-02-0.969D-02 0.232D-01 Coeff: -0.625D-01 0.123D+00-0.195D+00 0.387D+00-0.837D+00 0.157D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=6.11D-08 DE=-7.96D-13 OVMax= 8.25D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.358148893942E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0018 KE=-1.966230654028D+01 PE=-2.269022008377D+02 EE= 1.134000799454D+02 Leave Link 502 at Thu Nov 02 15:17:04 2017, MaxMem= 805306368 cpu: 6.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:17:05 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:17:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:17:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-2.63059006D-01-2.27993143D-02 3.70516600D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555500 0.003783547 0.008489424 2 1 0.000568068 -0.001363370 -0.003641473 3 6 0.007416103 -0.008568077 -0.018376403 4 1 -0.001360204 0.000087581 0.011622781 5 6 0.001311324 -0.003718904 0.000711472 6 1 -0.000581226 -0.001139408 -0.001806277 7 6 -0.004503813 0.004994276 0.003094227 8 1 -0.000854762 0.000377260 -0.001030074 9 6 0.001185991 0.002424808 0.002661984 10 1 0.000809821 -0.000841171 -0.001700134 11 1 0.000536458 0.000371148 -0.000605148 12 6 -0.002140979 0.003703293 -0.000831064 13 1 -0.000664843 0.000207784 0.000528024 14 1 -0.002277438 -0.000318767 0.000882663 ------------------------------------------------------------------- Cartesian Forces: Max 0.018376403 RMS 0.004440383 Leave Link 716 at Thu Nov 02 15:17:07 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008514819 RMS 0.002108609 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21086D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.77D-02 DEPred=-1.85D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 8.4853D-01 2.5627D+00 Trust test= 9.54D-01 RLast= 8.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.00875 0.00984 0.01284 0.01518 Eigenvalues --- 0.01712 0.02856 0.03939 0.04482 0.05607 Eigenvalues --- 0.06120 0.08801 0.08868 0.09138 0.11767 Eigenvalues --- 0.15266 0.15628 0.15987 0.16044 0.20108 Eigenvalues --- 0.20365 0.22011 0.26307 0.28234 0.29111 Eigenvalues --- 0.29899 0.34827 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37313 0.37420 0.48220 Eigenvalues --- 0.53854 RFO step: Lambda=-3.83292932D-03 EMin= 6.26369198D-03 Quartic linear search produced a step of 0.48942. Iteration 1 RMS(Cart)= 0.06176669 RMS(Int)= 0.02623173 Iteration 2 RMS(Cart)= 0.01895172 RMS(Int)= 0.00578584 Iteration 3 RMS(Cart)= 0.00074931 RMS(Int)= 0.00571278 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00571278 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00571278 ITry= 1 IFail=0 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05329 -0.00093 0.00700 -0.00748 -0.00048 2.05281 R2 2.54525 -0.00466 -0.01026 -0.00668 -0.01356 2.53169 R3 2.85495 -0.00539 0.00381 -0.02396 -0.02023 2.83471 R4 2.05969 -0.00278 0.00541 -0.01441 -0.00900 2.05068 R5 2.79166 -0.00406 -0.00937 -0.01197 -0.01782 2.77384 R6 2.05708 -0.00160 0.00974 -0.01122 -0.00148 2.05561 R7 2.54866 -0.00851 0.00784 -0.02619 -0.01817 2.53049 R8 2.05058 -0.00077 0.00777 -0.00701 0.00076 2.05134 R9 2.84783 -0.00136 -0.00383 -0.00410 -0.01126 2.83658 R10 2.09308 0.00143 0.01322 -0.00226 0.01096 2.10405 R11 2.08684 -0.00004 0.01149 -0.00712 0.00438 2.09122 R12 2.91201 0.00194 -0.00631 0.01108 0.00166 2.91366 R13 2.08620 0.00005 0.01183 -0.00684 0.00499 2.09119 R14 2.09806 0.00014 0.01482 -0.00807 0.00675 2.10481 A1 2.13460 0.00205 0.01358 0.00474 0.01434 2.14893 A2 2.03902 -0.00040 -0.00514 -0.00450 -0.01362 2.02540 A3 2.10641 -0.00159 -0.00927 0.00493 0.00208 2.10849 A4 2.16571 -0.00296 0.05076 -0.02596 -0.00579 2.15992 A5 2.07028 0.00350 0.01523 0.02145 0.02186 2.09214 A6 2.01643 0.00080 0.03479 0.01039 0.01456 2.03099 A7 2.03746 0.00049 -0.00366 0.00584 -0.00126 2.03620 A8 2.10090 -0.00056 -0.00911 0.00555 0.00308 2.10398 A9 2.14444 0.00006 0.01258 -0.01089 -0.00175 2.14268 A10 2.14857 -0.00012 0.01419 -0.01184 0.00166 2.15023 A11 2.09563 -0.00007 0.00117 0.00491 0.00536 2.10098 A12 2.03888 0.00020 -0.01540 0.00791 -0.00809 2.03079 A13 1.90072 -0.00035 0.00380 -0.01476 -0.00996 1.89076 A14 1.94786 -0.00037 0.00907 -0.00864 0.00174 1.94961 A15 1.91533 0.00012 0.00646 0.01933 0.02117 1.93650 A16 1.86951 -0.00061 -0.01219 -0.00869 -0.02154 1.84796 A17 1.91172 0.00027 -0.00962 0.00505 -0.00290 1.90882 A18 1.91791 0.00093 0.00206 0.00696 0.00951 1.92741 A19 1.92206 -0.00091 0.00681 0.01254 0.01937 1.94143 A20 1.93960 0.00009 0.01089 -0.00877 0.00220 1.94180 A21 1.91503 -0.00113 0.00983 -0.03035 -0.02103 1.89400 A22 1.91999 0.00116 -0.00381 0.00771 0.00334 1.92332 A23 1.89623 0.00160 -0.01006 0.02481 0.01493 1.91116 A24 1.86975 -0.00077 -0.01408 -0.00589 -0.02028 1.84947 D1 -0.36723 0.00646 0.19657 0.13327 0.33061 -0.03661 D2 3.05057 0.00041 -0.03249 0.10539 0.07236 3.12293 D3 2.86242 0.00561 0.21044 0.06141 0.27260 3.13502 D4 -0.00297 -0.00043 -0.01862 0.03353 0.01435 0.01138 D5 2.61717 0.00025 0.02942 -0.02146 0.00810 2.62527 D6 0.48506 -0.00065 0.02256 -0.03392 -0.01132 0.47374 D7 -1.57955 0.00096 0.02724 -0.00207 0.02514 -1.55442 D8 -0.60781 0.00118 0.01691 0.04702 0.06349 -0.54433 D9 -2.73992 0.00028 0.01006 0.03456 0.04406 -2.69585 D10 1.47865 0.00188 0.01473 0.06641 0.08052 1.55917 D11 -2.76418 0.00092 0.03519 -0.11199 -0.07724 -2.84142 D12 0.34834 0.00083 0.01871 -0.09383 -0.07453 0.27381 D13 0.63040 -0.00397 -0.18205 -0.13159 -0.31357 0.31683 D14 -2.54027 -0.00406 -0.19853 -0.11343 -0.31086 -2.85113 D15 -3.13467 -0.00013 -0.01546 -0.00403 -0.02050 3.12802 D16 -0.00924 0.00005 -0.01986 0.07038 0.04974 0.04050 D17 -0.02399 -0.00022 -0.03294 0.01558 -0.01761 -0.04159 D18 3.10144 -0.00004 -0.03733 0.08999 0.05264 -3.12911 D19 1.49025 0.00086 0.01471 0.01974 0.03363 1.52388 D20 -2.73264 -0.00033 0.00753 -0.00544 0.00212 -2.73052 D21 -0.60225 0.00068 0.02026 0.01097 0.03062 -0.57164 D22 -1.66652 0.00103 0.01070 0.08941 0.09930 -1.56722 D23 0.39377 -0.00016 0.00352 0.06423 0.06779 0.46156 D24 2.52416 0.00085 0.01625 0.08064 0.09629 2.62045 D25 0.86892 -0.00081 -0.01438 -0.06655 -0.08161 0.78731 D26 3.01258 -0.00053 0.00122 -0.06401 -0.06321 2.94937 D27 -1.22893 0.00013 -0.02438 -0.05236 -0.07711 -1.30604 D28 -1.21686 -0.00061 -0.01718 -0.06337 -0.08056 -1.29742 D29 0.92680 -0.00033 -0.00157 -0.06083 -0.06215 0.86464 D30 2.96847 0.00033 -0.02717 -0.04917 -0.07606 2.89241 D31 3.01707 -0.00058 0.00236 -0.05990 -0.05823 2.95884 D32 -1.12245 -0.00030 0.01796 -0.05735 -0.03983 -1.16228 D33 0.91922 0.00036 -0.00764 -0.04570 -0.05373 0.86548 Item Value Threshold Converged? Maximum Force 0.008515 0.000450 NO RMS Force 0.002109 0.000300 NO Maximum Displacement 0.451101 0.001800 NO RMS Displacement 0.076737 0.001200 NO Predicted change in Energy=-3.718386D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:17:24 2017, MaxMem= 805306368 cpu: 17.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562308 0.148968 0.429248 2 1 0 -0.507574 0.009016 0.555004 3 6 0 1.125920 1.348812 0.235496 4 1 0 0.563405 2.273330 0.155194 5 6 0 2.583161 1.458272 0.097430 6 1 0 3.013185 2.448461 0.231116 7 6 0 3.326873 0.372510 -0.149846 8 1 0 4.404998 0.405740 -0.271936 9 6 0 2.675507 -0.966238 -0.341241 10 1 0 2.404000 -1.073179 -1.415735 11 1 0 3.373623 -1.796214 -0.121264 12 6 0 1.403990 -1.089233 0.522126 13 1 0 0.828868 -1.988189 0.229392 14 1 0 1.691201 -1.242673 1.587281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086300 0.000000 3 C 1.339711 2.136689 0.000000 4 H 2.141967 2.536526 1.085175 0.000000 5 C 2.430685 3.444178 1.467855 2.178778 0.000000 6 H 3.366560 4.295526 2.184266 2.457206 1.087780 7 C 2.833398 3.915601 2.438411 3.367926 1.339079 8 H 3.914570 4.997458 3.449526 4.292805 2.136199 9 C 2.510568 3.447664 2.844873 3.899003 2.465605 10 H 2.879139 3.678617 3.197827 4.129738 2.954660 11 H 3.462700 4.333576 3.882092 4.953276 3.356238 12 C 1.500066 2.204838 2.470535 3.485406 2.839118 13 H 2.162970 2.425063 3.350202 4.270425 3.869503 14 H 2.133566 2.732569 2.977022 3.960439 3.210973 6 7 8 9 10 6 H 0.000000 7 C 2.133800 0.000000 8 H 2.522482 1.085525 0.000000 9 C 3.478762 1.501052 2.208680 0.000000 10 H 3.935121 2.131710 2.738516 1.113413 0.000000 11 H 4.274500 2.169416 2.436193 1.106623 1.771610 12 C 3.897367 2.507133 3.445508 1.541845 2.180730 13 H 4.945211 3.457854 4.332544 2.186340 2.454532 14 H 4.148649 2.881292 3.679490 2.182767 3.091102 11 12 13 14 11 H 0.000000 12 C 2.189343 0.000000 13 H 2.575964 1.106608 0.000000 14 H 2.460909 1.113817 1.772928 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.16D-01 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 0.159457 -1.410456 0.054851 2 1 0 0.141226 -2.487230 0.197234 3 6 0 1.282615 -0.682753 0.116404 4 1 0 2.258670 -1.098469 0.344662 5 6 0 1.228143 0.766412 -0.110647 6 1 0 2.170488 1.261082 -0.335485 7 6 0 0.059315 1.418484 -0.068509 8 1 0 -0.029211 2.490053 -0.217727 9 6 0 -1.207597 0.684948 0.263175 10 1 0 -1.327052 0.675163 1.370119 11 1 0 -2.098878 1.207738 -0.132961 12 6 0 -1.157907 -0.765082 -0.258583 13 1 0 -2.000231 -1.349906 0.157413 14 1 0 -1.299168 -0.767750 -1.363403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0984434 5.0661549 2.7090231 Leave Link 202 at Thu Nov 02 15:17:24 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.338721537 ECS= 2.622037609 EG= 0.309540202 EHC= 0.000418788 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.270718136 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2769670828 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:17:25 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:17:26 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:17:26 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 0.004024 0.000466 0.040098 Ang= 4.62 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:17:27 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.426532471380483E-01 DIIS: error= 9.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.426532471380483E-01 IErMin= 1 ErrMin= 9.66D-03 ErrMax= 9.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.93D-03 MaxDP=3.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.344840085584508E-01 Delta-E= -0.008169238580 Rises=F Damp=F DIIS: error= 4.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.344840085584508E-01 IErMin= 2 ErrMin= 4.77D-03 ErrMax= 4.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.77D-02 Coeff-Com: -0.804D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.766D+00 0.177D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.59D-03 MaxDP=2.86D-02 DE=-8.17D-03 OVMax= 1.86D-02 Cycle 3 Pass 1 IDiag 3: E= 0.318930273972171E-01 Delta-E= -0.002590981161 Rises=F Damp=F DIIS: error= 5.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.318930273972171E-01 IErMin= 3 ErrMin= 5.83D-04 ErrMax= 5.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03 Coeff-Com: 0.436D+00-0.107D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.433D+00-0.107D+01 0.163D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=5.11D-04 MaxDP=4.41D-03 DE=-2.59D-03 OVMax= 5.97D-03 Cycle 4 Pass 1 IDiag 3: E= 0.318074724424093E-01 Delta-E= -0.000085554955 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.318074724424093E-01 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-07 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.175D+00 0.437D+00-0.804D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.437D+00-0.804D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=8.06D-04 DE=-8.56D-05 OVMax= 1.51D-03 Cycle 5 Pass 1 IDiag 3: E= 0.318032916564448E-01 Delta-E= -0.000004180786 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.318032916564448E-01 IErMin= 5 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 5.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.420D-01 0.931D-01-0.373D+00 0.131D+01 Coeff: 0.166D-01-0.420D-01 0.931D-01-0.373D+00 0.131D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.85D-04 DE=-4.18D-06 OVMax= 2.90D-04 Cycle 6 Pass 1 IDiag 3: E= 0.318030971074279E-01 Delta-E= -0.000000194549 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.318030971074279E-01 IErMin= 6 ErrMin= 6.70D-06 ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-02-0.111D-01 0.164D-01 0.195D-01-0.371D+00 0.134D+01 Coeff: 0.445D-02-0.111D-01 0.164D-01 0.195D-01-0.371D+00 0.134D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=4.03D-05 DE=-1.95D-07 OVMax= 4.35D-05 Cycle 7 Pass 1 IDiag 3: E= 0.318030873396538E-01 Delta-E= -0.000000009768 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.318030873396538E-01 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.554D-02-0.841D-02-0.723D-02 0.180D+00-0.761D+00 Coeff-Com: 0.159D+01 Coeff: -0.223D-02 0.554D-02-0.841D-02-0.723D-02 0.180D+00-0.761D+00 Coeff: 0.159D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=8.75D-06 DE=-9.77D-09 OVMax= 9.81D-06 Cycle 8 Pass 1 IDiag 3: E= 0.318030867298091E-01 Delta-E= -0.000000000610 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.318030867298091E-01 IErMin= 8 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-03-0.198D-02 0.287D-02 0.479D-02-0.820D-01 0.346D+00 Coeff-Com: -0.865D+00 0.159D+01 Coeff: 0.795D-03-0.198D-02 0.287D-02 0.479D-02-0.820D-01 0.346D+00 Coeff: -0.865D+00 0.159D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=3.73D-06 DE=-6.10D-10 OVMax= 3.72D-06 Cycle 9 Pass 1 IDiag 3: E= 0.318030866733068E-01 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.318030866733068E-01 IErMin= 9 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 6.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.742D-03-0.932D-03-0.443D-02 0.514D-01-0.208D+00 Coeff-Com: 0.541D+00-0.130D+01 0.192D+01 Coeff: -0.300D-03 0.742D-03-0.932D-03-0.443D-02 0.514D-01-0.208D+00 Coeff: 0.541D+00-0.130D+01 0.192D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.10D-06 DE=-5.65D-11 OVMax= 2.88D-06 Cycle 10 Pass 1 IDiag 3: E= 0.318030866586980E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.318030866586980E-01 IErMin=10 ErrMin= 7.94D-08 ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.121D-03 0.255D-04 0.287D-02-0.252D-01 0.972D-01 Coeff-Com: -0.255D+00 0.694D+00-0.150D+01 0.198D+01 Coeff: 0.505D-04-0.121D-03 0.255D-04 0.287D-02-0.252D-01 0.972D-01 Coeff: -0.255D+00 0.694D+00-0.150D+01 0.198D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.28D-06 DE=-1.46D-11 OVMax= 1.75D-06 Cycle 11 Pass 1 IDiag 3: E= 0.318030866567938E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.318030866567938E-01 IErMin=11 ErrMin= 2.08D-08 ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 2.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.332D-05 0.822D-04-0.149D-02 0.116D-01-0.438D-01 Coeff-Com: 0.115D+00-0.325D+00 0.784D+00-0.129D+01 0.175D+01 Coeff: -0.241D-05 0.332D-05 0.822D-04-0.149D-02 0.116D-01-0.438D-01 Coeff: 0.115D+00-0.325D+00 0.784D+00-0.129D+01 0.175D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=3.29D-07 DE=-1.90D-12 OVMax= 4.13D-07 Cycle 12 Pass 1 IDiag 3: E= 0.318030866563674E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.62D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.318030866563674E-01 IErMin=12 ErrMin= 3.62D-09 ErrMax= 3.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 1.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05 0.592D-05-0.495D-04 0.681D-03-0.516D-02 0.193D-01 Coeff-Com: -0.503D-01 0.143D+00-0.348D+00 0.598D+00-0.988D+00 0.163D+01 Coeff: -0.189D-05 0.592D-05-0.495D-04 0.681D-03-0.516D-02 0.193D-01 Coeff: -0.503D-01 0.143D+00-0.348D+00 0.598D+00-0.988D+00 0.163D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=5.31D-08 DE=-4.26D-13 OVMax= 5.90D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.318030866564E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0016 KE=-1.968719829570D+01 PE=-2.269982528453D+02 EE= 1.134402871449D+02 Leave Link 502 at Thu Nov 02 15:17:33 2017, MaxMem= 805306368 cpu: 5.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:17:35 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:17:35 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:17:36 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.64859874D-01-1.02861755D-02 5.23191963D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004274588 -0.001452351 0.001280369 2 1 0.000001133 0.000555829 -0.000173850 3 6 0.002796053 0.003192234 -0.001470748 4 1 -0.001506021 -0.000133010 0.001062245 5 6 -0.000926721 0.005562817 0.002487234 6 1 0.000106658 -0.000157966 -0.000863183 7 6 0.003085217 -0.002466015 -0.003379275 8 1 0.000097711 0.000224034 0.000599852 9 6 -0.001176405 -0.003042393 0.000470698 10 1 0.000550601 -0.000291464 0.000367498 11 1 -0.000620961 0.001052082 0.000752426 12 6 0.001911784 -0.003531535 0.000002792 13 1 0.000434643 0.000640878 -0.000385171 14 1 -0.000479105 -0.000153139 -0.000750887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562817 RMS 0.001847074 Leave Link 716 at Thu Nov 02 15:17:36 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005385493 RMS 0.001105067 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11051D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.01D-03 DEPred=-3.72D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 1.4270D+00 2.0929D+00 Trust test= 1.08D+00 RLast= 6.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00859 0.00977 0.01367 0.01438 Eigenvalues --- 0.01681 0.02584 0.03775 0.04201 0.05533 Eigenvalues --- 0.06002 0.09006 0.09127 0.09421 0.11943 Eigenvalues --- 0.15386 0.15914 0.16030 0.16043 0.20324 Eigenvalues --- 0.20610 0.21951 0.26399 0.28410 0.29173 Eigenvalues --- 0.30486 0.34854 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37358 0.37482 0.48713 Eigenvalues --- 0.56628 RFO step: Lambda=-7.24056678D-04 EMin= 5.34580087D-03 Quartic linear search produced a step of 0.09058. Iteration 1 RMS(Cart)= 0.03804045 RMS(Int)= 0.00078435 Iteration 2 RMS(Cart)= 0.00085731 RMS(Int)= 0.00029086 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00029086 ITry= 1 IFail=0 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 -0.00009 -0.00004 -0.00076 -0.00080 2.05201 R2 2.53169 0.00446 -0.00123 0.00992 0.00890 2.54059 R3 2.83471 0.00320 -0.00183 0.01199 0.01012 2.84484 R4 2.05068 0.00059 -0.00082 0.00130 0.00048 2.05116 R5 2.77384 0.00135 -0.00161 0.00455 0.00319 2.77703 R6 2.05561 -0.00021 -0.00013 -0.00129 -0.00142 2.05418 R7 2.53049 0.00539 -0.00165 0.01022 0.00862 2.53912 R8 2.05134 0.00004 0.00007 -0.00043 -0.00036 2.05098 R9 2.83658 0.00260 -0.00102 0.01058 0.00935 2.84593 R10 2.10405 -0.00046 0.00099 -0.00222 -0.00123 2.10282 R11 2.09122 -0.00103 0.00040 -0.00379 -0.00339 2.08782 R12 2.91366 -0.00045 0.00015 -0.00047 -0.00055 2.91312 R13 2.09119 -0.00064 0.00045 -0.00269 -0.00223 2.08895 R14 2.10481 -0.00082 0.00061 -0.00340 -0.00279 2.10202 A1 2.14893 -0.00049 0.00130 -0.00690 -0.00561 2.14332 A2 2.02540 0.00066 -0.00123 0.00184 0.00060 2.02600 A3 2.10849 -0.00017 0.00019 0.00467 0.00471 2.11320 A4 2.15992 -0.00178 -0.00052 -0.01346 -0.01507 2.14485 A5 2.09214 0.00050 0.00198 0.00534 0.00651 2.09865 A6 2.03099 0.00128 0.00132 0.00832 0.00854 2.03953 A7 2.03620 0.00096 -0.00011 0.00331 0.00315 2.03935 A8 2.10398 -0.00131 0.00028 -0.00144 -0.00120 2.10279 A9 2.14268 0.00035 -0.00016 -0.00148 -0.00168 2.14100 A10 2.15023 -0.00049 0.00015 -0.00696 -0.00676 2.14348 A11 2.10098 0.00037 0.00049 0.00945 0.00935 2.11033 A12 2.03079 0.00015 -0.00073 -0.00105 -0.00172 2.02907 A13 1.89076 -0.00052 -0.00090 -0.00426 -0.00496 1.88580 A14 1.94961 -0.00017 0.00016 -0.00574 -0.00532 1.94428 A15 1.93650 0.00095 0.00192 0.01568 0.01671 1.95320 A16 1.84796 0.00026 -0.00195 0.00024 -0.00185 1.84611 A17 1.90882 -0.00003 -0.00026 0.00144 0.00135 1.91017 A18 1.92741 -0.00052 0.00086 -0.00797 -0.00679 1.92062 A19 1.94143 0.00026 0.00175 0.01072 0.01177 1.95320 A20 1.94180 0.00031 0.00020 -0.00017 0.00022 1.94202 A21 1.89400 -0.00044 -0.00191 -0.00645 -0.00817 1.88583 A22 1.92332 -0.00034 0.00030 -0.00462 -0.00410 1.91922 A23 1.91116 0.00010 0.00135 -0.00003 0.00151 1.91267 A24 1.84947 0.00009 -0.00184 -0.00007 -0.00202 1.84745 D1 -0.03661 0.00028 0.02995 0.01138 0.04112 0.00450 D2 3.12293 0.00022 0.00655 -0.00271 0.00409 3.12702 D3 3.13502 0.00015 0.02469 0.02753 0.05184 -3.09633 D4 0.01138 0.00009 0.00130 0.01344 0.01481 0.02619 D5 2.62527 0.00011 0.00073 0.04222 0.04302 2.66829 D6 0.47374 0.00014 -0.00103 0.04059 0.03964 0.51338 D7 -1.55442 0.00011 0.00228 0.04464 0.04681 -1.50760 D8 -0.54433 0.00022 0.00575 0.02702 0.03288 -0.51145 D9 -2.69585 0.00025 0.00399 0.02539 0.02949 -2.66636 D10 1.55917 0.00022 0.00729 0.02943 0.03667 1.59584 D11 -2.84142 -0.00063 -0.00700 -0.04091 -0.04783 -2.88926 D12 0.27381 -0.00056 -0.00675 -0.02467 -0.03138 0.24242 D13 0.31683 -0.00065 -0.02840 -0.05376 -0.08245 0.23438 D14 -2.85113 -0.00058 -0.02816 -0.03752 -0.06600 -2.91713 D15 3.12802 0.00039 -0.00186 0.02061 0.01875 -3.13641 D16 0.04050 -0.00036 0.00451 -0.01230 -0.00783 0.03266 D17 -0.04159 0.00047 -0.00159 0.03794 0.03627 -0.00533 D18 -3.12911 -0.00028 0.00477 0.00503 0.00968 -3.11944 D19 1.52388 0.00075 0.00305 0.05926 0.06232 1.58620 D20 -2.73052 0.00065 0.00019 0.05373 0.05413 -2.67639 D21 -0.57164 0.00054 0.00277 0.05072 0.05367 -0.51797 D22 -1.56722 0.00006 0.00899 0.02874 0.03758 -1.52963 D23 0.46156 -0.00004 0.00614 0.02320 0.02940 0.49096 D24 2.62045 -0.00014 0.00872 0.02020 0.02894 2.64938 D25 0.78731 -0.00062 -0.00739 -0.05784 -0.06523 0.72208 D26 2.94937 -0.00028 -0.00573 -0.05381 -0.05958 2.88979 D27 -1.30604 -0.00031 -0.00698 -0.05657 -0.06351 -1.36955 D28 -1.29742 -0.00054 -0.00730 -0.06320 -0.07043 -1.36785 D29 0.86464 -0.00021 -0.00563 -0.05917 -0.06478 0.79986 D30 2.89241 -0.00023 -0.00689 -0.06193 -0.06870 2.82371 D31 2.95884 -0.00054 -0.00527 -0.05976 -0.06509 2.89375 D32 -1.16228 -0.00021 -0.00361 -0.05573 -0.05944 -1.22172 D33 0.86548 -0.00023 -0.00487 -0.05849 -0.06337 0.80212 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.148003 0.001800 NO RMS Displacement 0.037944 0.001200 NO Predicted change in Energy=-4.217420D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:17:50 2017, MaxMem= 805306368 cpu: 13.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558800 0.153906 0.432452 2 1 0 -0.509864 0.023982 0.574576 3 6 0 1.128042 1.357902 0.248533 4 1 0 0.559679 2.282507 0.233513 5 6 0 2.583517 1.470502 0.079826 6 1 0 3.013573 2.464088 0.177131 7 6 0 3.327025 0.379700 -0.170616 8 1 0 4.404269 0.418540 -0.297039 9 6 0 2.686361 -0.974359 -0.325913 10 1 0 2.450950 -1.122848 -1.403304 11 1 0 3.387128 -1.785100 -0.057082 12 6 0 1.392895 -1.097298 0.503678 13 1 0 0.817118 -1.982256 0.176115 14 1 0 1.649971 -1.279885 1.570393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085875 0.000000 3 C 1.344421 2.137377 0.000000 4 H 2.137877 2.522138 1.085430 0.000000 5 C 2.440747 3.450537 1.469540 2.186067 0.000000 6 H 3.380538 4.304264 2.187230 2.461249 1.087028 7 C 2.842137 3.924738 2.442968 3.382632 1.343643 8 H 3.922986 5.006406 3.451625 4.305431 2.136303 9 C 2.524800 3.467481 2.863178 3.929747 2.480433 10 H 2.929221 3.740809 3.260793 4.225224 2.990437 11 H 3.463932 4.342617 3.882696 4.962292 3.356111 12 C 1.505423 2.209704 2.482590 3.491464 2.861962 13 H 2.166939 2.438164 3.355379 4.272911 3.879558 14 H 2.131037 2.712307 2.996271 3.958109 3.264648 6 7 8 9 10 6 H 0.000000 7 C 2.136318 0.000000 8 H 2.518559 1.085333 0.000000 9 C 3.490421 1.506002 2.211834 0.000000 10 H 3.959852 2.131825 2.723079 1.112762 0.000000 11 H 4.272002 2.168608 2.438891 1.104828 1.768423 12 C 3.926410 2.525283 3.465153 1.541554 2.180989 13 H 4.959273 3.463912 4.342275 2.182191 2.429517 14 H 4.221129 2.932208 3.736055 2.182528 3.083683 11 12 13 14 11 H 0.000000 12 C 2.182771 0.000000 13 H 2.588088 1.105426 0.000000 14 H 2.433440 1.112343 1.769457 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.96D-02 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 0.124368 -1.418436 0.058803 2 1 0 0.087135 -2.495486 0.191853 3 6 0 1.270898 -0.717929 0.105956 4 1 0 2.237856 -1.180765 0.276052 5 6 0 1.258347 0.737046 -0.100050 6 1 0 2.216145 1.213962 -0.291891 7 6 0 0.102580 1.421134 -0.059987 8 1 0 0.048914 2.494501 -0.211478 9 6 0 -1.199007 0.724328 0.237289 10 1 0 -1.363942 0.756592 1.337287 11 1 0 -2.054829 1.260622 -0.210599 12 6 0 -1.187748 -0.742364 -0.237133 13 1 0 -2.033181 -1.292018 0.215738 14 1 0 -1.354724 -0.780076 -1.336225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0775591 5.0238297 2.6757671 Leave Link 202 at Thu Nov 02 15:17:51 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.089953574 ECS= 2.609510684 EG= 0.308071298 EHC= 0.000414454 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.007950010 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0141989568 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:17:51 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:17:52 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:17:53 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.002150 0.000557 0.013520 Ang= 1.57 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:17:54 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.339230266198456E-01 DIIS: error= 4.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.339230266198456E-01 IErMin= 1 ErrMin= 4.07D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 4.69D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-03 MaxDP=9.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.319507641916061E-01 Delta-E= -0.001972262428 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.319507641916061E-01 IErMin= 2 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 4.69D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: -0.769D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D+00 0.175D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=7.88D-03 DE=-1.97D-03 OVMax= 8.18D-03 Cycle 3 Pass 1 IDiag 3: E= 0.313818710964995E-01 Delta-E= -0.000568893095 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.313818710964995E-01 IErMin= 3 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.345D+00-0.858D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.344D+00-0.856D+00 0.151D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.38D-03 DE=-5.69D-04 OVMax= 2.09D-03 Cycle 4 Pass 1 IDiag 3: E= 0.313691055462755E-01 Delta-E= -0.000012765550 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.313691055462755E-01 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D+00 0.513D+00-0.105D+01 0.174D+01 Coeff: -0.204D+00 0.513D+00-0.105D+01 0.174D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=3.83D-04 DE=-1.28D-05 OVMax= 7.63D-04 Cycle 5 Pass 1 IDiag 3: E= 0.313681434116404E-01 Delta-E= -0.000000962135 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.313681434116404E-01 IErMin= 5 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-01-0.171D+00 0.359D+00-0.717D+00 0.146D+01 Coeff: 0.679D-01-0.171D+00 0.359D+00-0.717D+00 0.146D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=6.62D-05 DE=-9.62D-07 OVMax= 1.22D-04 Cycle 6 Pass 1 IDiag 3: E= 0.313681129468080E-01 Delta-E= -0.000000030465 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.313681129468080E-01 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.289D-01-0.616D-01 0.135D+00-0.414D+00 0.132D+01 Coeff: -0.114D-01 0.289D-01-0.616D-01 0.135D+00-0.414D+00 0.132D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=9.62D-06 DE=-3.05D-08 OVMax= 1.56D-05 Cycle 7 Pass 1 IDiag 3: E= 0.313681117973772E-01 Delta-E= -0.000000001149 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.313681117973772E-01 IErMin= 7 ErrMin= 6.09D-07 ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.476D-02 0.107D-01-0.284D-01 0.128D+00-0.667D+00 Coeff-Com: 0.156D+01 Coeff: 0.189D-02-0.476D-02 0.107D-01-0.284D-01 0.128D+00-0.667D+00 Coeff: 0.156D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=5.66D-06 DE=-1.15D-09 OVMax= 6.90D-06 Cycle 8 Pass 1 IDiag 3: E= 0.313681116384430E-01 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.313681116384430E-01 IErMin= 8 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-04 0.915D-04-0.628D-03 0.549D-02-0.507D-01 0.357D+00 Coeff-Com: -0.116D+01 0.184D+01 Coeff: -0.354D-04 0.915D-04-0.628D-03 0.549D-02-0.507D-01 0.357D+00 Coeff: -0.116D+01 0.184D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=3.70D-06 DE=-1.59D-10 OVMax= 4.71D-06 Cycle 9 Pass 1 IDiag 3: E= 0.313681116043938E-01 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.313681116043938E-01 IErMin= 9 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03 0.773D-03-0.127D-02-0.715D-03 0.305D-01-0.249D+00 Coeff-Com: 0.901D+00-0.189D+01 0.221D+01 Coeff: -0.308D-03 0.773D-03-0.127D-02-0.715D-03 0.305D-01-0.249D+00 Coeff: 0.901D+00-0.189D+01 0.221D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.22D-06 DE=-3.40D-11 OVMax= 2.98D-06 Cycle 10 Pass 1 IDiag 3: E= 0.313681115971747E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.313681115971747E-01 IErMin=10 ErrMin= 2.66D-08 ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-14 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.422D-03 0.736D-03-0.822D-04-0.121D-01 0.103D+00 Coeff-Com: -0.385D+00 0.868D+00-0.125D+01 0.168D+01 Coeff: 0.168D-03-0.422D-03 0.736D-03-0.822D-04-0.121D-01 0.103D+00 Coeff: -0.385D+00 0.868D+00-0.125D+01 0.168D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=4.99D-07 DE=-7.22D-12 OVMax= 6.51D-07 Cycle 11 Pass 1 IDiag 3: E= 0.313681115968620E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.64D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.313681115968620E-01 IErMin=11 ErrMin= 5.64D-09 ErrMax= 5.64D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-15 BMatP= 4.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.167D-03-0.286D-03-0.246D-04 0.532D-02-0.442D-01 Coeff-Com: 0.165D+00-0.377D+00 0.569D+00-0.960D+00 0.164D+01 Coeff: -0.665D-04 0.167D-03-0.286D-03-0.246D-04 0.532D-02-0.442D-01 Coeff: 0.165D+00-0.377D+00 0.569D+00-0.960D+00 0.164D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=6.64D-08 DE=-3.13D-13 OVMax= 8.30D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.313681115969E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0016 KE=-1.967308819516D+01 PE=-2.265069019567D+02 EE= 1.131971593067D+02 Leave Link 502 at Thu Nov 02 15:17:59 2017, MaxMem= 805306368 cpu: 5.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:18:00 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:18:01 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:18:02 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.73030161D-01-5.19963286D-03-1.02347115D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609943 0.000813406 0.000275340 2 1 0.000185235 0.000142941 -0.000132718 3 6 0.002120164 -0.002353560 0.001423917 4 1 -0.000641462 0.000018745 -0.000683949 5 6 -0.001298163 -0.000922008 -0.000113260 6 1 0.000046544 -0.000273610 -0.000261319 7 6 -0.001984358 -0.000729469 0.000251391 8 1 -0.000086217 -0.000017735 -0.000346357 9 6 -0.000597266 0.001328158 0.000038847 10 1 0.000219358 -0.000019722 0.000194976 11 1 0.000319929 0.000426857 0.000830457 12 6 0.000401499 0.001220956 -0.000730500 13 1 -0.000197846 0.000444183 -0.000612943 14 1 -0.000097362 -0.000079143 -0.000133881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353560 RMS 0.000841084 Leave Link 716 at Thu Nov 02 15:18:02 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430697 RMS 0.000613087 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61309D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -4.35D-04 DEPred=-4.22D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.4000D+00 8.5709D-01 Trust test= 1.03D+00 RLast= 2.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00853 0.00961 0.01375 0.01473 Eigenvalues --- 0.01708 0.02799 0.03715 0.04071 0.05509 Eigenvalues --- 0.05881 0.09124 0.09254 0.09544 0.12048 Eigenvalues --- 0.15177 0.15825 0.16025 0.16059 0.20543 Eigenvalues --- 0.20804 0.21763 0.26580 0.28763 0.29919 Eigenvalues --- 0.32930 0.34938 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37353 0.37537 0.49989 Eigenvalues --- 0.65719 RFO step: Lambda=-2.99657734D-04 EMin= 3.32280666D-03 Quartic linear search produced a step of 0.15849. Iteration 1 RMS(Cart)= 0.03104586 RMS(Int)= 0.00050027 Iteration 2 RMS(Cart)= 0.00057846 RMS(Int)= 0.00015295 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015295 ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 -0.00022 -0.00013 -0.00024 -0.00036 2.05164 R2 2.54059 -0.00243 0.00141 -0.00454 -0.00305 2.53754 R3 2.84484 -0.00179 0.00160 -0.00460 -0.00303 2.84181 R4 2.05116 0.00036 0.00008 0.00213 0.00220 2.05337 R5 2.77703 -0.00210 0.00050 -0.01152 -0.01090 2.76612 R6 2.05418 -0.00026 -0.00023 -0.00035 -0.00058 2.05361 R7 2.53912 -0.00150 0.00137 -0.00138 0.00004 2.53916 R8 2.05098 -0.00005 -0.00006 0.00031 0.00025 2.05123 R9 2.84593 -0.00228 0.00148 -0.00632 -0.00489 2.84104 R10 2.10282 -0.00023 -0.00020 -0.00002 -0.00022 2.10260 R11 2.08782 0.00009 -0.00054 0.00061 0.00007 2.08790 R12 2.91312 -0.00150 -0.00009 -0.00425 -0.00448 2.90863 R13 2.08895 -0.00007 -0.00035 0.00033 -0.00003 2.08892 R14 2.10202 -0.00014 -0.00044 0.00018 -0.00026 2.10176 A1 2.14332 -0.00011 -0.00089 -0.00321 -0.00397 2.13935 A2 2.02600 0.00016 0.00009 -0.00101 -0.00078 2.02521 A3 2.11320 -0.00004 0.00075 0.00462 0.00505 2.11825 A4 2.14485 -0.00062 -0.00239 -0.00650 -0.00884 2.13601 A5 2.09865 0.00037 0.00103 0.00462 0.00545 2.10410 A6 2.03953 0.00026 0.00135 0.00212 0.00351 2.04304 A7 2.03935 0.00028 0.00050 0.00100 0.00158 2.04093 A8 2.10279 -0.00017 -0.00019 -0.00013 -0.00054 2.10225 A9 2.14100 -0.00011 -0.00027 -0.00080 -0.00099 2.14001 A10 2.14348 0.00002 -0.00107 -0.00245 -0.00335 2.14013 A11 2.11033 0.00011 0.00148 0.00673 0.00784 2.11817 A12 2.02907 -0.00014 -0.00027 -0.00440 -0.00451 2.02456 A13 1.88580 -0.00016 -0.00079 -0.00187 -0.00250 1.88330 A14 1.94428 -0.00014 -0.00084 -0.00727 -0.00792 1.93637 A15 1.95320 -0.00005 0.00265 0.00895 0.01098 1.96418 A16 1.84611 0.00022 -0.00029 0.00284 0.00245 1.84856 A17 1.91017 0.00008 0.00021 0.00153 0.00184 1.91201 A18 1.92062 0.00006 -0.00108 -0.00436 -0.00516 1.91546 A19 1.95320 -0.00004 0.00187 0.00835 0.00964 1.96283 A20 1.94202 -0.00003 0.00004 -0.00473 -0.00451 1.93751 A21 1.88583 -0.00014 -0.00130 -0.00138 -0.00251 1.88333 A22 1.91922 -0.00005 -0.00065 -0.00455 -0.00496 1.91427 A23 1.91267 0.00009 0.00024 0.00045 0.00077 1.91344 A24 1.84745 0.00018 -0.00032 0.00159 0.00118 1.84863 D1 0.00450 -0.00026 0.00652 0.00161 0.00816 0.01266 D2 3.12702 0.00035 0.00065 0.01724 0.01797 -3.13819 D3 -3.09633 -0.00049 0.00822 -0.01047 -0.00226 -3.09858 D4 0.02619 0.00012 0.00235 0.00517 0.00756 0.03375 D5 2.66829 -0.00006 0.00682 0.01895 0.02586 2.69415 D6 0.51338 0.00005 0.00628 0.02226 0.02863 0.54201 D7 -1.50760 -0.00007 0.00742 0.02376 0.03114 -1.47647 D8 -0.51145 0.00015 0.00521 0.03019 0.03554 -0.47590 D9 -2.66636 0.00026 0.00467 0.03350 0.03831 -2.62805 D10 1.59584 0.00014 0.00581 0.03500 0.04082 1.63666 D11 -2.88926 -0.00029 -0.00758 -0.03158 -0.03918 -2.92844 D12 0.24242 -0.00026 -0.00497 -0.02388 -0.02889 0.21353 D13 0.23438 0.00027 -0.01307 -0.01696 -0.03001 0.20437 D14 -2.91713 0.00031 -0.01046 -0.00926 -0.01972 -2.93685 D15 -3.13641 0.00006 0.00297 -0.00273 0.00031 -3.13610 D16 0.03266 0.00021 -0.00124 0.00253 0.00132 0.03398 D17 -0.00533 0.00010 0.00575 0.00544 0.01121 0.00589 D18 -3.11944 0.00025 0.00153 0.01071 0.01223 -3.10721 D19 1.58620 0.00009 0.00988 0.03912 0.04900 1.63520 D20 -2.67639 0.00018 0.00858 0.03743 0.04615 -2.63023 D21 -0.51797 0.00012 0.00851 0.03294 0.04156 -0.47640 D22 -1.52963 0.00023 0.00596 0.04404 0.04994 -1.47969 D23 0.49096 0.00032 0.00466 0.04235 0.04710 0.53806 D24 2.64938 0.00026 0.00459 0.03786 0.04251 2.69189 D25 0.72208 -0.00028 -0.01034 -0.04832 -0.05865 0.66343 D26 2.88979 -0.00038 -0.00944 -0.05181 -0.06128 2.82851 D27 -1.36955 -0.00014 -0.01007 -0.05224 -0.06224 -1.43180 D28 -1.36785 -0.00011 -0.01116 -0.05270 -0.06381 -1.43166 D29 0.79986 -0.00021 -0.01027 -0.05619 -0.06644 0.73342 D30 2.82371 0.00003 -0.01089 -0.05662 -0.06740 2.75630 D31 2.89375 -0.00045 -0.01032 -0.05452 -0.06488 2.82887 D32 -1.22172 -0.00055 -0.00942 -0.05802 -0.06751 -1.28923 D33 0.80212 -0.00031 -0.01004 -0.05845 -0.06847 0.73364 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.109019 0.001800 NO RMS Displacement 0.031005 0.001200 NO Predicted change in Energy=-1.639229D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:18:16 2017, MaxMem= 805306368 cpu: 13.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563154 0.158568 0.445674 2 1 0 -0.505478 0.035314 0.592431 3 6 0 1.134696 1.360682 0.268475 4 1 0 0.561662 2.283883 0.272980 5 6 0 2.580427 1.475322 0.070124 6 1 0 3.008962 2.471769 0.136563 7 6 0 3.321898 0.383440 -0.181772 8 1 0 4.396376 0.427101 -0.329495 9 6 0 2.693622 -0.976276 -0.310977 10 1 0 2.488682 -1.157318 -1.389497 11 1 0 3.398269 -1.768185 0.000608 12 6 0 1.384997 -1.100044 0.489812 13 1 0 0.804149 -1.965773 0.122303 14 1 0 1.618049 -1.319099 1.555033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085682 0.000000 3 C 1.342809 2.133476 0.000000 4 H 2.132320 2.509362 1.086596 0.000000 5 C 2.438087 3.445176 1.463770 2.184110 0.000000 6 H 3.380595 4.300630 2.182839 2.458290 1.086721 7 C 2.838119 3.920381 2.437534 3.381921 1.343665 8 H 3.920024 5.003161 3.444952 4.302982 2.134510 9 C 2.529681 3.474724 2.868342 3.938896 2.483623 10 H 2.967670 3.783571 3.304916 4.280082 3.011594 11 H 3.456637 4.340750 3.871088 4.953765 3.345749 12 C 1.503821 2.207592 2.483306 3.489392 2.870139 13 H 2.162284 2.437313 3.346032 4.259235 3.872857 14 H 2.127670 2.696369 3.011658 3.967504 3.307554 6 7 8 9 10 6 H 0.000000 7 C 2.135505 0.000000 8 H 2.514516 1.085464 0.000000 9 C 3.491238 1.503413 2.206622 0.000000 10 H 3.971123 2.127623 2.696902 1.112646 0.000000 11 H 4.259959 2.160691 2.434023 1.104868 1.769999 12 C 3.939530 2.530481 3.474455 1.539182 2.180184 13 H 4.955117 3.456924 4.339823 2.176453 2.403496 14 H 4.279880 2.969550 3.784146 2.180912 3.074806 11 12 13 14 11 H 0.000000 12 C 2.176924 0.000000 13 H 2.604479 1.105411 0.000000 14 H 2.405639 1.112203 1.770123 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.77D-02 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 0.112814 -1.418060 0.056075 2 1 0 0.070893 -2.494402 0.191850 3 6 0 1.264772 -0.729020 0.092869 4 1 0 2.226168 -1.210521 0.249596 5 6 0 1.269545 0.723066 -0.091652 6 1 0 2.234500 1.195356 -0.255255 7 6 0 0.120017 1.417850 -0.055654 8 1 0 0.082141 2.493922 -0.193013 9 6 0 -1.194861 0.741488 0.216156 10 1 0 -1.395394 0.809934 1.308439 11 1 0 -2.024598 1.277851 -0.278399 12 6 0 -1.199151 -0.735563 -0.216727 13 1 0 -2.032600 -1.266299 0.278868 14 1 0 -1.399922 -0.804405 -1.308490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0924430 5.0199913 2.6670943 Leave Link 202 at Thu Nov 02 15:18:17 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.094061098 ECS= 2.617470241 EG= 0.309067183 EHC= 0.000416633 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 102.021015156 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0272641024 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:18:17 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:18:19 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:18:19 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001942 0.000095 0.005196 Ang= 0.64 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:18:20 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.330221702940321E-01 DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.330221702940321E-01 IErMin= 1 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-03 MaxDP=8.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.315692642228385E-01 Delta-E= -0.001452906071 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.315692642228385E-01 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.749D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.737D+00 0.174D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.75D-04 MaxDP=6.62D-03 DE=-1.45D-03 OVMax= 7.25D-03 Cycle 3 Pass 1 IDiag 3: E= 0.311726194893538E-01 Delta-E= -0.000396644733 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.311726194893538E-01 IErMin= 3 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 7.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.318D+00-0.800D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.317D+00-0.798D+00 0.148D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=8.41D-04 DE=-3.97D-04 OVMax= 1.35D-03 Cycle 4 Pass 1 IDiag 3: E= 0.311652427895410E-01 Delta-E= -0.000007376700 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.311652427895410E-01 IErMin= 4 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.439D+00-0.936D+00 0.167D+01 Coeff: -0.173D+00 0.439D+00-0.936D+00 0.167D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=2.61D-04 DE=-7.38D-06 OVMax= 5.00D-04 Cycle 5 Pass 1 IDiag 3: E= 0.311646861129873E-01 Delta-E= -0.000000556677 Rises=F Damp=F DIIS: error= 8.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.311646861129873E-01 IErMin= 5 ErrMin= 8.57D-06 ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-01-0.183D+00 0.397D+00-0.864D+00 0.158D+01 Coeff: 0.721D-01-0.183D+00 0.397D+00-0.864D+00 0.158D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.79D-05 DE=-5.57D-07 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 3: E= 0.311646573660198E-01 Delta-E= -0.000000028747 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.311646573660198E-01 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.547D-01-0.118D+00 0.268D+00-0.586D+00 0.140D+01 Coeff: -0.215D-01 0.547D-01-0.118D+00 0.268D+00-0.586D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.07D-05 DE=-2.87D-08 OVMax= 1.35D-05 Cycle 7 Pass 1 IDiag 3: E= 0.311646566638615E-01 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.311646566638615E-01 IErMin= 7 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-02-0.133D-01 0.289D-01-0.670D-01 0.161D+00-0.568D+00 Coeff-Com: 0.145D+01 Coeff: 0.522D-02-0.133D-01 0.289D-01-0.670D-01 0.161D+00-0.568D+00 Coeff: 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=2.29D-06 DE=-7.02D-10 OVMax= 3.14D-06 Cycle 8 Pass 1 IDiag 3: E= 0.311646566096897E-01 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.311646566096897E-01 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-13 BMatP= 7.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.218D-02-0.486D-02 0.120D-01-0.336D-01 0.168D+00 Coeff-Com: -0.698D+00 0.155D+01 Coeff: -0.857D-03 0.218D-02-0.486D-02 0.120D-01-0.336D-01 0.168D+00 Coeff: -0.698D+00 0.155D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.06D-06 DE=-5.42D-11 OVMax= 1.38D-06 Cycle 9 Pass 1 IDiag 3: E= 0.311646566038064E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.311646566038064E-01 IErMin= 9 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 7.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.357D-03 0.873D-03-0.270D-02 0.109D-01-0.817D-01 Coeff-Com: 0.433D+00-0.129D+01 0.193D+01 Coeff: 0.140D-03-0.357D-03 0.873D-03-0.270D-02 0.109D-01-0.817D-01 Coeff: 0.433D+00-0.129D+01 0.193D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=7.04D-07 DE=-5.88D-12 OVMax= 9.03D-07 Cycle 10 Pass 1 IDiag 3: E= 0.311646566022148E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.311646566022148E-01 IErMin=10 ErrMin= 2.28D-08 ErrMax= 2.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05 0.612D-05-0.848D-04 0.734D-03-0.545D-02 0.548D-01 Coeff-Com: -0.318D+00 0.102D+01-0.186D+01 0.211D+01 Coeff: -0.229D-05 0.612D-05-0.848D-04 0.734D-03-0.545D-02 0.548D-01 Coeff: -0.318D+00 0.102D+01-0.186D+01 0.211D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.66D-07 DE=-1.59D-12 OVMax= 4.77D-07 Cycle 11 Pass 1 IDiag 3: E= 0.311646566019874E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.95D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.311646566019874E-01 IErMin=11 ErrMin= 5.95D-09 ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-15 BMatP= 1.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-06-0.194D-05 0.493D-04-0.459D-03 0.349D-02-0.355D-01 Coeff-Com: 0.208D+00-0.668D+00 0.126D+01-0.170D+01 0.193D+01 Coeff: 0.708D-06-0.194D-05 0.493D-04-0.459D-03 0.349D-02-0.355D-01 Coeff: 0.208D+00-0.668D+00 0.126D+01-0.170D+01 0.193D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.06D-07 DE=-2.27D-13 OVMax= 1.40D-07 Cycle 12 Pass 1 IDiag 3: E= 0.311646566025559E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.22D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.311646566019874E-01 IErMin=12 ErrMin= 1.22D-09 ErrMax= 1.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-16 BMatP= 1.90D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-06-0.214D-05-0.143D-04 0.180D-03-0.145D-02 0.150D-01 Coeff-Com: -0.884D-01 0.286D+00-0.543D+00 0.754D+00-0.102D+01 0.160D+01 Coeff: 0.856D-06-0.214D-05-0.143D-04 0.180D-03-0.145D-02 0.150D-01 Coeff: -0.884D-01 0.286D+00-0.543D+00 0.754D+00-0.102D+01 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=1.44D-08 DE= 5.68D-13 OVMax= 1.93D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.311646566026E-01 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 1.0016 KE=-1.968037124363D+01 PE=-2.265123846528D+02 EE= 1.131966564506D+02 Leave Link 502 at Thu Nov 02 15:18:26 2017, MaxMem= 805306368 cpu: 6.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:18:27 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:18:28 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:18:29 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.82099255D-01-2.08984623D-04-2.13369370D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449114 -0.000649361 -0.000296753 2 1 -0.000131280 -0.000104076 0.000409834 3 6 -0.001196687 -0.000210341 0.000983724 4 1 -0.000221901 0.000241843 -0.000568136 5 6 0.001528922 -0.000890192 -0.000676491 6 1 0.000381972 -0.000042194 0.000179545 7 6 -0.000863648 0.000548440 0.000538955 8 1 0.000211615 0.000079292 -0.000433229 9 6 0.000127128 0.000782217 -0.000539855 10 1 0.000114613 -0.000146505 0.000076586 11 1 0.000561111 -0.000224170 0.000482181 12 6 -0.000458327 0.000791252 0.000175345 13 1 -0.000486824 -0.000002132 -0.000363412 14 1 -0.000015808 -0.000174073 0.000031705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528922 RMS 0.000533420 Leave Link 716 at Thu Nov 02 15:18:29 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457074 RMS 0.000301124 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30112D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.03D-04 DEPred=-1.64D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.4000D+00 7.4936D-01 Trust test= 1.24D+00 RLast= 2.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00874 0.00952 0.01413 0.01523 Eigenvalues --- 0.01773 0.02728 0.03680 0.03999 0.05490 Eigenvalues --- 0.05811 0.09268 0.09342 0.09666 0.12141 Eigenvalues --- 0.15186 0.15849 0.16040 0.16181 0.20747 Eigenvalues --- 0.20993 0.21961 0.27714 0.29153 0.31168 Eigenvalues --- 0.32902 0.36222 0.37200 0.37230 0.37230 Eigenvalues --- 0.37246 0.37301 0.37446 0.38120 0.51361 Eigenvalues --- 0.65931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.77990474D-05. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.03D-04 SmlDif= 1.00D-05 RMS Error= 0.1525413971D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47618 -0.47618 Iteration 1 RMS(Cart)= 0.03233994 RMS(Int)= 0.00055121 Iteration 2 RMS(Cart)= 0.00063298 RMS(Int)= 0.00019149 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019149 ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05164 0.00020 -0.00017 0.00065 0.00048 2.05212 R2 2.53754 0.00008 -0.00145 0.00205 0.00069 2.53824 R3 2.84181 -0.00073 -0.00144 -0.00115 -0.00265 2.83916 R4 2.05337 0.00032 0.00105 0.00139 0.00244 2.05581 R5 2.76612 0.00146 -0.00519 0.00841 0.00338 2.76950 R6 2.05361 0.00012 -0.00028 0.00025 -0.00003 2.05358 R7 2.53916 -0.00111 0.00002 -0.00177 -0.00166 2.53750 R8 2.05123 0.00027 0.00012 0.00094 0.00106 2.05229 R9 2.84104 -0.00040 -0.00233 0.00029 -0.00211 2.83893 R10 2.10260 -0.00007 -0.00010 -0.00071 -0.00081 2.10178 R11 2.08790 0.00065 0.00004 0.00193 0.00197 2.08986 R12 2.90863 0.00056 -0.00213 0.00422 0.00191 2.91054 R13 2.08892 0.00038 -0.00001 0.00102 0.00100 2.08993 R14 2.10176 0.00006 -0.00013 -0.00038 -0.00050 2.10126 A1 2.13935 0.00017 -0.00189 -0.00105 -0.00273 2.13663 A2 2.02521 -0.00008 -0.00037 -0.00197 -0.00214 2.02307 A3 2.11825 -0.00009 0.00240 0.00278 0.00474 2.12299 A4 2.13601 0.00015 -0.00421 -0.00150 -0.00563 2.13038 A5 2.10410 -0.00023 0.00259 0.00049 0.00284 2.10694 A6 2.04304 0.00009 0.00167 0.00106 0.00282 2.04586 A7 2.04093 0.00029 0.00075 0.00293 0.00378 2.04471 A8 2.10225 0.00010 -0.00026 0.00094 0.00044 2.10269 A9 2.14001 -0.00039 -0.00047 -0.00386 -0.00423 2.13578 A10 2.14013 -0.00003 -0.00160 -0.00232 -0.00369 2.13643 A11 2.11817 0.00005 0.00373 0.00309 0.00637 2.12454 A12 2.02456 -0.00002 -0.00215 -0.00090 -0.00283 2.02173 A13 1.88330 -0.00001 -0.00119 -0.00064 -0.00166 1.88164 A14 1.93637 -0.00016 -0.00377 -0.00483 -0.00833 1.92804 A15 1.96418 0.00009 0.00523 0.00648 0.01094 1.97511 A16 1.84856 0.00006 0.00117 0.00030 0.00135 1.84992 A17 1.91201 -0.00006 0.00087 0.00053 0.00154 1.91354 A18 1.91546 0.00008 -0.00246 -0.00214 -0.00429 1.91117 A19 1.96283 0.00017 0.00459 0.00684 0.01068 1.97351 A20 1.93751 -0.00029 -0.00215 -0.00593 -0.00783 1.92968 A21 1.88333 0.00000 -0.00119 -0.00079 -0.00180 1.88153 A22 1.91427 0.00016 -0.00236 -0.00077 -0.00282 1.91145 A23 1.91344 -0.00013 0.00037 0.00002 0.00051 1.91395 A24 1.84863 0.00007 0.00056 0.00027 0.00073 1.84936 D1 0.01266 -0.00029 0.00388 -0.01892 -0.01498 -0.00232 D2 -3.13819 0.00000 0.00856 -0.01246 -0.00385 3.14114 D3 -3.09858 -0.00024 -0.00107 -0.00889 -0.00993 -3.10852 D4 0.03375 0.00005 0.00360 -0.00243 0.00119 0.03494 D5 2.69415 0.00019 0.01231 0.03471 0.04711 2.74126 D6 0.54201 0.00006 0.01363 0.03514 0.04888 0.59089 D7 -1.47647 0.00014 0.01483 0.03849 0.05326 -1.42321 D8 -0.47590 0.00015 0.01693 0.02531 0.04235 -0.43355 D9 -2.62805 0.00003 0.01824 0.02574 0.04413 -2.58392 D10 1.63666 0.00010 0.01944 0.02909 0.04850 1.68517 D11 -2.92844 0.00000 -0.01866 -0.00617 -0.02485 -2.95329 D12 0.21353 -0.00008 -0.01376 -0.01205 -0.02586 0.18767 D13 0.20437 0.00028 -0.01429 -0.00006 -0.01429 0.19008 D14 -2.93685 0.00020 -0.00939 -0.00594 -0.01530 -2.95215 D15 -3.13610 -0.00004 0.00015 -0.00472 -0.00451 -3.14061 D16 0.03398 0.00008 0.00063 0.00116 0.00181 0.03579 D17 0.00589 -0.00013 0.00534 -0.01094 -0.00557 0.00032 D18 -3.10721 -0.00001 0.00582 -0.00507 0.00075 -3.10646 D19 1.63520 0.00007 0.02333 0.02614 0.04944 1.68464 D20 -2.63023 0.00004 0.02198 0.02352 0.04563 -2.58460 D21 -0.47640 0.00010 0.01979 0.02184 0.04173 -0.43467 D22 -1.47969 0.00019 0.02378 0.03167 0.05539 -1.42430 D23 0.53806 0.00016 0.02243 0.02905 0.05158 0.58965 D24 2.69189 0.00021 0.02024 0.02737 0.04768 2.73958 D25 0.66343 -0.00003 -0.02793 -0.03278 -0.06075 0.60268 D26 2.82851 -0.00016 -0.02918 -0.03617 -0.06541 2.76310 D27 -1.43180 -0.00006 -0.02964 -0.03626 -0.06585 -1.49765 D28 -1.43166 -0.00004 -0.03038 -0.03656 -0.06691 -1.49857 D29 0.73342 -0.00017 -0.03164 -0.03995 -0.07157 0.66185 D30 2.75630 -0.00006 -0.03210 -0.04004 -0.07201 2.68429 D31 2.82887 -0.00012 -0.03089 -0.03601 -0.06698 2.76189 D32 -1.28923 -0.00025 -0.03215 -0.03940 -0.07164 -1.36087 D33 0.73364 -0.00014 -0.03261 -0.03949 -0.07208 0.66157 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.110798 0.001800 NO RMS Displacement 0.032296 0.001200 NO Predicted change in Energy=-8.328904D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:18:43 2017, MaxMem= 805306368 cpu: 13.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563987 0.161730 0.458923 2 1 0 -0.502036 0.043741 0.629000 3 6 0 1.136588 1.364121 0.284259 4 1 0 0.559919 2.286419 0.301970 5 6 0 2.579877 1.480195 0.057765 6 1 0 3.010441 2.476933 0.103169 7 6 0 3.319904 0.388119 -0.192845 8 1 0 4.391162 0.437702 -0.364307 9 6 0 2.702814 -0.977668 -0.296363 10 1 0 2.531011 -1.192551 -1.374015 11 1 0 3.410338 -1.749670 0.059240 12 6 0 1.375256 -1.102730 0.474443 13 1 0 0.788280 -1.945894 0.065002 14 1 0 1.581923 -1.361067 1.536023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085934 0.000000 3 C 1.343177 2.132450 0.000000 4 H 2.130482 2.502859 1.087886 0.000000 5 C 2.441944 3.447884 1.465557 2.188577 0.000000 6 H 3.387014 4.305162 2.186885 2.465944 1.086707 7 C 2.840974 3.924444 2.438663 3.386134 1.342786 8 H 3.924428 5.008518 3.445452 4.305822 2.132062 9 C 2.538359 3.488644 2.876484 3.950224 2.486284 10 H 3.010469 3.839253 3.351248 4.335593 3.032483 11 H 3.451799 4.341385 3.862159 4.947103 3.334921 12 C 1.502417 2.205110 2.485656 3.490108 2.880319 13 H 2.155820 2.437551 3.335504 4.245088 3.866259 14 H 2.124911 2.671902 3.031812 3.983909 3.354688 6 7 8 9 10 6 H 0.000000 7 C 2.132260 0.000000 8 H 2.506668 1.086025 0.000000 9 C 3.491207 1.502295 2.204179 0.000000 10 H 3.984600 2.125097 2.671591 1.112216 0.000000 11 H 4.245706 2.154500 2.434339 1.105908 1.771389 12 C 3.952931 2.539599 3.488857 1.540193 2.181888 13 H 4.949833 3.453002 4.341266 2.175658 2.382311 14 H 4.338661 3.011514 3.839095 2.181979 3.065533 11 12 13 14 11 H 0.000000 12 C 2.175428 0.000000 13 H 2.629397 1.105942 0.000000 14 H 2.382227 1.111936 1.770817 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.97D-02 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 0.086305 -1.422109 0.052276 2 1 0 0.028432 -2.499931 0.171458 3 6 0 1.252185 -0.755832 0.082642 4 1 0 2.203291 -1.262693 0.230916 5 6 0 1.287045 0.699929 -0.082895 6 1 0 2.260976 1.159252 -0.229230 7 6 0 0.151648 1.416183 -0.052443 8 1 0 0.140923 2.495494 -0.172534 9 6 0 -1.182605 0.771685 0.195110 10 1 0 -1.417514 0.880510 1.276776 11 1 0 -1.980308 1.313841 -0.345970 12 6 0 -1.217639 -0.717905 -0.194875 13 1 0 -2.040046 -1.222191 0.345911 14 1 0 -1.457384 -0.815993 -1.276218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808802 5.0144643 2.6517658 Leave Link 202 at Thu Nov 02 15:18:44 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 99.007284031 ECS= 2.615923168 EG= 0.309052520 EHC= 0.000415744 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.932675464 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9389244106 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:18:44 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:18:45 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:18:46 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001894 -0.000038 0.010079 Ang= 1.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:18:47 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.330099667965555E-01 DIIS: error= 3.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.330099667965555E-01 IErMin= 1 ErrMin= 3.52D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.22D-03 MaxDP=8.62D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314903737972827E-01 Delta-E= -0.001519592999 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314903737972827E-01 IErMin= 2 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.754D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.742D+00 0.174D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.95D-04 MaxDP=6.73D-03 DE=-1.52D-03 OVMax= 7.27D-03 Cycle 3 Pass 1 IDiag 3: E= 0.310781375584384E-01 Delta-E= -0.000412236239 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310781375584384E-01 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 7.41D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.301D+00-0.754D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.300D+00-0.753D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=6.57D-04 DE=-4.12D-04 OVMax= 1.40D-03 Cycle 4 Pass 1 IDiag 3: E= 0.310715021800263E-01 Delta-E= -0.000006635378 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310715021800263E-01 IErMin= 4 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.430D+00-0.946D+00 0.169D+01 Coeff: -0.170D+00 0.430D+00-0.946D+00 0.169D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=2.28D-04 DE=-6.64D-06 OVMax= 4.54D-04 Cycle 5 Pass 1 IDiag 3: E= 0.310709818772352E-01 Delta-E= -0.000000520303 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310709818772352E-01 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-01-0.205D+00 0.455D+00-0.942D+00 0.161D+01 Coeff: 0.810D-01-0.205D+00 0.455D+00-0.942D+00 0.161D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=5.17D-05 DE=-5.20D-07 OVMax= 1.06D-04 Cycle 6 Pass 1 IDiag 3: E= 0.310709571359098E-01 Delta-E= -0.000000024741 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310709571359098E-01 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01 0.745D-01-0.166D+00 0.348D+00-0.674D+00 0.145D+01 Coeff: -0.294D-01 0.745D-01-0.166D+00 0.348D+00-0.674D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=8.99D-06 DE=-2.47D-08 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 3: E= 0.310709565655998E-01 Delta-E= -0.000000000570 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310709565655998E-01 IErMin= 7 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 8.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-02-0.230D-01 0.514D-01-0.108D+00 0.218D+00-0.617D+00 Coeff-Com: 0.147D+01 Coeff: 0.910D-02-0.230D-01 0.514D-01-0.108D+00 0.218D+00-0.617D+00 Coeff: 0.147D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=2.15D-06 DE=-5.70D-10 OVMax= 3.48D-06 Cycle 8 Pass 1 IDiag 3: E= 0.310709565312663E-01 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310709565312663E-01 IErMin= 8 ErrMin= 9.04D-08 ErrMax= 9.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 4.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.595D-02-0.133D-01 0.281D-01-0.575D-01 0.185D+00 Coeff-Com: -0.644D+00 0.150D+01 Coeff: -0.235D-02 0.595D-02-0.133D-01 0.281D-01-0.575D-01 0.185D+00 Coeff: -0.644D+00 0.150D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=8.73D-07 DE=-3.43D-11 OVMax= 9.18D-07 Cycle 9 Pass 1 IDiag 3: E= 0.310709565273442E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310709565273442E-01 IErMin= 9 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-14 BMatP= 4.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.161D-02 0.363D-02-0.772D-02 0.162D-01-0.588D-01 Coeff-Com: 0.254D+00-0.852D+00 0.165D+01 Coeff: 0.636D-03-0.161D-02 0.363D-02-0.772D-02 0.162D-01-0.588D-01 Coeff: 0.254D+00-0.852D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=4.36D-07 DE=-3.92D-12 OVMax= 4.96D-07 Cycle 10 Pass 1 IDiag 3: E= 0.310709565270884E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.310709565270884E-01 IErMin=10 ErrMin= 1.76D-08 ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-15 BMatP= 5.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.352D-03-0.804D-03 0.170D-02-0.366D-02 0.161D-01 Coeff-Com: -0.896D-01 0.393D+00-0.119D+01 0.187D+01 Coeff: -0.139D-03 0.352D-03-0.804D-03 0.170D-02-0.366D-02 0.161D-01 Coeff: -0.896D-01 0.393D+00-0.119D+01 0.187D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.43D-07 DE=-2.56D-13 OVMax= 3.05D-07 Cycle 11 Pass 1 IDiag 3: E= 0.310709565272873E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.55D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.310709565270884E-01 IErMin=11 ErrMin= 6.55D-09 ErrMax= 6.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 9.66D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.435D-04 0.106D-03-0.222D-03 0.510D-03-0.348D-02 Coeff-Com: 0.285D-01-0.158D+00 0.612D+00-0.138D+01 0.190D+01 Coeff: 0.173D-04-0.435D-04 0.106D-03-0.222D-03 0.510D-03-0.348D-02 Coeff: 0.285D-01-0.158D+00 0.612D+00-0.138D+01 0.190D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=9.87D-08 DE= 1.99D-13 OVMax= 1.30D-07 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310709565273E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0016 KE=-1.967780420090D+01 PE=-2.263410960879D+02 EE= 1.131110468348D+02 Leave Link 502 at Thu Nov 02 15:18:52 2017, MaxMem= 805306368 cpu: 5.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:18:53 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:18:53 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:18:54 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-2.89200657D-01 6.61468337D-03 3.14727625D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001266768 0.000702129 -0.000195515 2 1 -0.000208447 -0.000166597 0.000156966 3 6 -0.000580697 -0.000187240 0.000000956 4 1 0.000614170 -0.000015007 -0.000250415 5 6 -0.000632262 -0.000708984 0.000062298 6 1 -0.000130937 0.000159542 0.000274214 7 6 -0.000629843 0.000415976 0.000128363 8 1 0.000269122 -0.000080638 -0.000217946 9 6 0.000095627 0.000427183 -0.000017460 10 1 -0.000098138 -0.000224478 0.000048592 11 1 0.000311577 -0.000400168 0.000183489 12 6 -0.000179050 0.000624885 0.000001684 13 1 -0.000278743 -0.000302597 -0.000239247 14 1 0.000180854 -0.000244005 0.000064021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266768 RMS 0.000380209 Leave Link 716 at Thu Nov 02 15:18:55 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847626 RMS 0.000233194 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23319D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.37D-05 DEPred=-8.33D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.4000D+00 8.0752D-01 Trust test= 1.12D+00 RLast= 2.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00871 0.00946 0.01403 0.01515 Eigenvalues --- 0.01750 0.02770 0.03643 0.03919 0.05469 Eigenvalues --- 0.05823 0.09439 0.09574 0.09780 0.12219 Eigenvalues --- 0.15698 0.16023 0.16165 0.16326 0.20951 Eigenvalues --- 0.21267 0.22316 0.28218 0.29762 0.31605 Eigenvalues --- 0.32688 0.36275 0.37201 0.37230 0.37238 Eigenvalues --- 0.37247 0.37356 0.37691 0.38132 0.51798 Eigenvalues --- 0.65229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.55154708D-06. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.03D-04 SmlDif= 1.00D-05 RMS Error= 0.7525356974D-03 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04685 0.15757 -0.20442 Iteration 1 RMS(Cart)= 0.01127650 RMS(Int)= 0.00012323 Iteration 2 RMS(Cart)= 0.00008135 RMS(Int)= 0.00010288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010288 ITry= 1 IFail=0 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05212 0.00025 -0.00005 0.00091 0.00085 2.05297 R2 2.53824 -0.00074 -0.00059 -0.00080 -0.00134 2.53690 R3 2.83916 -0.00010 -0.00074 0.00036 -0.00041 2.83874 R4 2.05581 -0.00034 0.00056 -0.00076 -0.00019 2.05561 R5 2.76950 -0.00085 -0.00207 -0.00148 -0.00346 2.76604 R6 2.05358 0.00011 -0.00012 0.00050 0.00038 2.05396 R7 2.53750 -0.00025 -0.00007 -0.00029 -0.00032 2.53718 R8 2.05229 0.00030 0.00010 0.00104 0.00114 2.05343 R9 2.83893 -0.00010 -0.00110 0.00075 -0.00039 2.83854 R10 2.10178 0.00001 -0.00008 0.00018 0.00010 2.10188 R11 2.08986 0.00054 0.00011 0.00182 0.00193 2.09179 R12 2.91054 -0.00011 -0.00083 0.00094 0.00002 2.91056 R13 2.08993 0.00047 0.00004 0.00157 0.00161 2.09154 R14 2.10126 0.00015 -0.00008 0.00057 0.00049 2.10175 A1 2.13663 0.00001 -0.00094 0.00028 -0.00055 2.13607 A2 2.02307 -0.00030 -0.00026 -0.00212 -0.00227 2.02080 A3 2.12299 0.00029 0.00125 0.00188 0.00291 2.12590 A4 2.13038 0.00069 -0.00207 0.00437 0.00235 2.13273 A5 2.10694 -0.00025 0.00125 -0.00144 -0.00032 2.10662 A6 2.04586 -0.00044 0.00085 -0.00293 -0.00204 2.04383 A7 2.04471 -0.00040 0.00050 -0.00190 -0.00134 2.04337 A8 2.10269 0.00032 -0.00009 0.00142 0.00120 2.10390 A9 2.13578 0.00008 -0.00040 0.00048 0.00013 2.13591 A10 2.13643 0.00012 -0.00086 0.00030 -0.00044 2.13599 A11 2.12454 0.00000 0.00190 0.00091 0.00257 2.12711 A12 2.02173 -0.00012 -0.00105 -0.00112 -0.00206 2.01968 A13 1.88164 0.00019 -0.00059 0.00170 0.00122 1.88287 A14 1.92804 0.00020 -0.00201 0.00069 -0.00119 1.92685 A15 1.97511 -0.00033 0.00276 0.00019 0.00252 1.97764 A16 1.84992 -0.00006 0.00056 -0.00097 -0.00047 1.84945 A17 1.91354 -0.00006 0.00045 -0.00157 -0.00105 1.91250 A18 1.91117 0.00008 -0.00126 -0.00012 -0.00120 1.90996 A19 1.97351 -0.00004 0.00247 0.00142 0.00349 1.97700 A20 1.92968 0.00002 -0.00129 -0.00105 -0.00221 1.92747 A21 1.88153 0.00014 -0.00060 0.00208 0.00160 1.88313 A22 1.91145 0.00001 -0.00115 -0.00043 -0.00141 1.91003 A23 1.91395 -0.00013 0.00018 -0.00145 -0.00122 1.91273 A24 1.84936 0.00000 0.00028 -0.00069 -0.00047 1.84889 D1 -0.00232 -0.00007 0.00097 -0.00512 -0.00412 -0.00644 D2 3.14114 -0.00013 0.00349 -0.00414 -0.00060 3.14054 D3 -3.10852 -0.00004 -0.00093 -0.00632 -0.00724 -3.11575 D4 0.03494 -0.00009 0.00160 -0.00534 -0.00372 0.03122 D5 2.74126 0.00002 0.00749 0.00630 0.01384 2.75510 D6 0.59089 0.00003 0.00814 0.00662 0.01482 0.60571 D7 -1.42321 -0.00007 0.00886 0.00682 0.01566 -1.40755 D8 -0.43355 -0.00001 0.00925 0.00746 0.01679 -0.41676 D9 -2.58392 0.00000 0.00990 0.00779 0.01777 -2.56615 D10 1.68517 -0.00009 0.01062 0.00798 0.01860 1.70377 D11 -2.95329 0.00014 -0.00917 0.00768 -0.00152 -2.95481 D12 0.18767 0.00015 -0.00712 0.00471 -0.00244 0.18523 D13 0.19008 0.00009 -0.00680 0.00860 0.00182 0.19190 D14 -2.95215 0.00009 -0.00475 0.00563 0.00090 -2.95125 D15 -3.14061 -0.00011 -0.00015 -0.00331 -0.00342 3.13916 D16 0.03579 -0.00007 0.00036 -0.00659 -0.00623 0.02957 D17 0.00032 -0.00011 0.00203 -0.00644 -0.00439 -0.00407 D18 -3.10646 -0.00007 0.00253 -0.00972 -0.00720 -3.11366 D19 1.68464 -0.00010 0.01233 0.00828 0.02060 1.70524 D20 -2.58460 0.00003 0.01157 0.00844 0.02010 -2.56450 D21 -0.43467 0.00005 0.01045 0.00894 0.01945 -0.41521 D22 -1.42430 -0.00008 0.01280 0.00517 0.01795 -1.40636 D23 0.58965 0.00006 0.01205 0.00534 0.01744 0.60709 D24 2.73958 0.00008 0.01092 0.00584 0.01680 2.75638 D25 0.60268 -0.00010 -0.01484 -0.00913 -0.02397 0.57870 D26 2.76310 -0.00010 -0.01559 -0.00981 -0.02542 2.73768 D27 -1.49765 -0.00017 -0.01581 -0.01171 -0.02747 -1.52512 D28 -1.49857 -0.00008 -0.01618 -0.01032 -0.02647 -1.52504 D29 0.66185 -0.00008 -0.01693 -0.01100 -0.02792 0.63394 D30 2.68429 -0.00015 -0.01715 -0.01290 -0.02997 2.65432 D31 2.76189 -0.00002 -0.01640 -0.00820 -0.02463 2.73726 D32 -1.36087 -0.00001 -0.01716 -0.00887 -0.02608 -1.38695 D33 0.66157 -0.00008 -0.01737 -0.01077 -0.02813 0.63343 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.039487 0.001800 NO RMS Displacement 0.011271 0.001200 NO Predicted change in Energy=-1.951451D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:19:08 2017, MaxMem= 805306368 cpu: 13.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565869 0.164076 0.464482 2 1 0 -0.499664 0.046595 0.640756 3 6 0 1.137448 1.366011 0.288780 4 1 0 0.562764 2.289407 0.307531 5 6 0 2.577743 1.481573 0.054937 6 1 0 3.007577 2.478928 0.098461 7 6 0 3.317543 0.390263 -0.198754 8 1 0 4.387913 0.441727 -0.378815 9 6 0 2.706064 -0.978614 -0.291201 10 1 0 2.544113 -1.208323 -1.367373 11 1 0 3.414688 -1.743634 0.080136 12 6 0 1.372601 -1.103108 0.469458 13 1 0 0.783085 -1.938200 0.045095 14 1 0 1.571721 -1.377319 1.528770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086386 0.000000 3 C 1.342469 2.131873 0.000000 4 H 2.131121 2.503997 1.087784 0.000000 5 C 2.439501 3.445690 1.463723 2.185530 0.000000 6 H 3.384442 4.302449 2.184533 2.461044 1.086907 7 C 2.839499 3.923513 2.437742 3.384063 1.342618 8 H 3.923807 5.008400 3.444634 4.303111 2.132167 9 C 2.541109 3.492319 2.879966 3.953756 2.487730 10 H 3.025330 3.856421 3.368789 4.354901 3.042966 11 H 3.450051 4.340664 3.859954 4.944755 3.332127 12 C 1.502198 2.203755 2.486864 3.491593 2.881800 13 H 2.154678 2.437144 3.332082 4.241472 3.862091 14 H 2.126111 2.665847 3.041715 3.994284 3.370093 6 7 8 9 10 6 H 0.000000 7 C 2.132355 0.000000 8 H 2.506653 1.086629 0.000000 9 C 3.492470 1.502091 2.203103 0.000000 10 H 3.994908 2.125874 2.664491 1.112268 0.000000 11 H 4.242181 2.154235 2.435899 1.106929 1.771931 12 C 3.954968 2.541547 3.492591 1.540203 2.181160 13 H 4.945931 3.450316 4.340339 2.175259 2.372553 14 H 4.356387 3.025984 3.857298 2.181282 3.059697 11 12 13 14 11 H 0.000000 12 C 2.175308 0.000000 13 H 2.639019 1.106794 0.000000 14 H 2.372605 1.112197 1.771391 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.97D-02 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 0.107411 -1.420057 0.049983 2 1 0 0.064955 -2.499433 0.165651 3 6 0 1.263634 -0.738543 0.080109 4 1 0 2.222573 -1.230270 0.228147 5 6 0 1.278032 0.716211 -0.081039 6 1 0 2.246203 1.188321 -0.226386 7 6 0 0.133613 1.417583 -0.049352 8 1 0 0.109791 2.497938 -0.163488 9 6 0 -1.194821 0.757679 0.187434 10 1 0 -1.446696 0.873887 1.264558 11 1 0 -1.992434 1.284903 -0.370366 12 6 0 -1.208776 -0.736098 -0.187613 13 1 0 -2.016505 -1.248174 0.369471 14 1 0 -1.462450 -0.847821 -1.264715 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0851560 5.0098842 2.6483809 Leave Link 202 at Thu Nov 02 15:19:09 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 98.993976314 ECS= 2.616288561 EG= 0.309237366 EHC= 0.000415464 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.919917704 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9261666505 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:19:09 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:19:10 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:19:11 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000635 0.000014 -0.006824 Ang= 0.79 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:19:12 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.312966512521200E-01 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.312966512521200E-01 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 4.86D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.32D-04 MaxDP=3.19D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.311024231702106E-01 Delta-E= -0.000194228082 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.311024231702106E-01 IErMin= 2 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-06 BMatP= 4.86D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.739D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.735D+00 0.173D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=2.46D-03 DE=-1.94D-04 OVMax= 2.69D-03 Cycle 3 Pass 1 IDiag 3: E= 0.310517255289540E-01 Delta-E= -0.000050697641 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310517255289540E-01 IErMin= 3 ErrMin= 4.54D-05 ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 9.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D+00-0.686D+00 0.141D+01 Coeff: 0.272D+00-0.686D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=2.50D-04 DE=-5.07D-05 OVMax= 3.96D-04 Cycle 4 Pass 1 IDiag 3: E= 0.310511067415007E-01 Delta-E= -0.000000618787 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310511067415007E-01 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.288D+00-0.683D+00 0.151D+01 Coeff: -0.113D+00 0.288D+00-0.683D+00 0.151D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=7.76D-05 DE=-6.19D-07 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 3: E= 0.310510689098749E-01 Delta-E= -0.000000037832 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310510689098749E-01 IErMin= 5 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01-0.129D+00 0.309D+00-0.867D+00 0.164D+01 Coeff: 0.506D-01-0.129D+00 0.309D+00-0.867D+00 0.164D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=2.65D-05 DE=-3.78D-08 OVMax= 3.80D-05 Cycle 6 Pass 1 IDiag 3: E= 0.310510657398879E-01 Delta-E= -0.000000003170 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310510657398879E-01 IErMin= 6 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.411D-01-0.990D-01 0.294D+00-0.669D+00 0.145D+01 Coeff: -0.162D-01 0.411D-01-0.990D-01 0.294D+00-0.669D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=3.87D-06 DE=-3.17D-09 OVMax= 5.59D-06 Cycle 7 Pass 1 IDiag 3: E= 0.310510656374277E-01 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310510656374277E-01 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-02-0.111D-01 0.269D-01-0.823D-01 0.203D+00-0.626D+00 Coeff-Com: 0.149D+01 Coeff: 0.437D-02-0.111D-01 0.269D-01-0.823D-01 0.203D+00-0.626D+00 Coeff: 0.149D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.03D-06 DE=-1.02D-10 OVMax= 1.67D-06 Cycle 8 Pass 1 IDiag 3: E= 0.310510656302370E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310510656302370E-01 IErMin= 8 ErrMin= 3.93D-08 ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 9.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.290D-02-0.711D-02 0.225D-01-0.593D-01 0.224D+00 Coeff-Com: -0.758D+00 0.158D+01 Coeff: -0.114D-02 0.290D-02-0.711D-02 0.225D-01-0.593D-01 0.224D+00 Coeff: -0.758D+00 0.158D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=3.47D-07 DE=-7.19D-12 OVMax= 4.70D-07 Cycle 9 Pass 1 IDiag 3: E= 0.310510656282474E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310510656282474E-01 IErMin= 9 ErrMin= 2.20D-08 ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 9.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.109D-02 0.272D-02-0.909D-02 0.266D-01-0.121D+00 Coeff-Com: 0.479D+00-0.130D+01 0.193D+01 Coeff: 0.427D-03-0.109D-02 0.272D-02-0.909D-02 0.266D-01-0.121D+00 Coeff: 0.479D+00-0.130D+01 0.193D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.65D-07 DE=-1.99D-12 OVMax= 3.31D-07 Cycle 10 Pass 1 IDiag 3: E= 0.310510656281906E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.32D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.310510656281906E-01 IErMin=10 ErrMin= 9.32D-09 ErrMax= 9.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-15 BMatP= 1.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.504D-03-0.129D-02 0.461D-02-0.150D-01 0.792D-01 Coeff-Com: -0.341D+00 0.102D+01-0.196D+01 0.221D+01 Coeff: -0.197D-03 0.504D-03-0.129D-02 0.461D-02-0.150D-01 0.792D-01 Coeff: -0.341D+00 0.102D+01-0.196D+01 0.221D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.62D-07 DE=-5.68D-14 OVMax= 2.05D-07 Cycle 11 Pass 1 IDiag 3: E= 0.310510656287590E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.310510656281906E-01 IErMin=11 ErrMin= 1.67D-09 ErrMax= 1.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 2.89D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.222D-03 0.568D-03-0.206D-02 0.686D-02-0.372D-01 Coeff-Com: 0.162D+00-0.492D+00 0.993D+00-0.132D+01 0.169D+01 Coeff: 0.867D-04-0.222D-03 0.568D-03-0.206D-02 0.686D-02-0.372D-01 Coeff: 0.162D+00-0.492D+00 0.993D+00-0.132D+01 0.169D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=2.99D-08 DE= 5.68D-13 OVMax= 3.89D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310510656288E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0016 KE=-1.967794283308D+01 PE=-2.263151340661D+02 EE= 1.130979613143D+02 Leave Link 502 at Thu Nov 02 15:19:17 2017, MaxMem= 805306368 cpu: 5.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:19:19 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:19:19 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:19:20 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.93385273D-01 2.96128835D-03 1.05223082D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465062 -0.000098508 -0.000161625 2 1 -0.000124099 -0.000119353 0.000147470 3 6 -0.001146534 0.000231531 -0.000085024 4 1 0.000320131 -0.000033452 -0.000011546 5 6 0.000599238 -0.000421225 -0.000085179 6 1 0.000012043 0.000131929 0.000094750 7 6 -0.000113133 0.000137604 0.000220033 8 1 0.000061621 -0.000033383 -0.000137914 9 6 0.000125548 0.000277142 -0.000174315 10 1 0.000006487 -0.000115096 0.000077233 11 1 0.000098574 -0.000068167 0.000008980 12 6 -0.000194145 0.000286593 0.000219750 13 1 -0.000142321 -0.000089821 -0.000061204 14 1 0.000031528 -0.000085791 -0.000051409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146534 RMS 0.000259341 Leave Link 716 at Thu Nov 02 15:19:20 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562128 RMS 0.000115703 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11570D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.99D-05 DEPred=-1.95D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0685D-01 Trust test= 1.02D+00 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00867 0.00978 0.01405 0.01495 Eigenvalues --- 0.01735 0.02840 0.03638 0.03960 0.05467 Eigenvalues --- 0.05813 0.09460 0.09464 0.09849 0.12240 Eigenvalues --- 0.15385 0.15904 0.16054 0.16181 0.21028 Eigenvalues --- 0.21302 0.21874 0.28406 0.30257 0.31974 Eigenvalues --- 0.34317 0.36558 0.37126 0.37225 0.37238 Eigenvalues --- 0.37249 0.37320 0.37461 0.38522 0.52867 Eigenvalues --- 0.65677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.14347385D-06. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.03D-04 SmlDif= 1.00D-05 RMS Error= 0.3496899179D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35772 -0.19606 -0.29188 0.13022 Iteration 1 RMS(Cart)= 0.00627007 RMS(Int)= 0.00002547 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001418 ITry= 1 IFail=0 DXMaxC= 2.09D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05297 0.00016 0.00043 0.00024 0.00067 2.05365 R2 2.53690 0.00000 0.00003 -0.00039 -0.00036 2.53653 R3 2.83874 -0.00014 -0.00018 -0.00062 -0.00081 2.83794 R4 2.05561 -0.00020 0.00004 -0.00072 -0.00068 2.05493 R5 2.76604 0.00056 0.00073 0.00083 0.00155 2.76759 R6 2.05396 0.00013 0.00021 0.00023 0.00043 2.05439 R7 2.53718 -0.00018 -0.00039 -0.00010 -0.00049 2.53669 R8 2.05343 0.00008 0.00055 -0.00002 0.00053 2.05396 R9 2.83854 -0.00010 0.00016 -0.00099 -0.00083 2.83771 R10 2.10188 -0.00005 -0.00007 -0.00024 -0.00030 2.10158 R11 2.09179 0.00011 0.00100 -0.00028 0.00072 2.09251 R12 2.91056 0.00020 0.00090 -0.00040 0.00051 2.91107 R13 2.09154 0.00017 0.00074 0.00010 0.00084 2.09238 R14 2.10175 -0.00002 0.00013 -0.00027 -0.00014 2.10161 A1 2.13607 0.00007 -0.00012 0.00024 0.00011 2.13618 A2 2.02080 -0.00016 -0.00106 -0.00073 -0.00180 2.01900 A3 2.12590 0.00009 0.00115 0.00049 0.00166 2.12756 A4 2.13273 0.00038 0.00108 0.00152 0.00259 2.13532 A5 2.10662 -0.00025 -0.00036 -0.00087 -0.00121 2.10541 A6 2.04383 -0.00013 -0.00073 -0.00063 -0.00137 2.04246 A7 2.04337 -0.00013 -0.00007 -0.00079 -0.00088 2.04250 A8 2.10390 0.00013 0.00057 0.00033 0.00093 2.10482 A9 2.13591 -0.00001 -0.00051 0.00047 -0.00005 2.13586 A10 2.13599 0.00007 -0.00032 0.00045 0.00012 2.13611 A11 2.12711 -0.00003 0.00093 -0.00014 0.00082 2.12793 A12 2.01968 -0.00004 -0.00061 -0.00037 -0.00099 2.01868 A13 1.88287 0.00008 0.00050 0.00093 0.00142 1.88428 A14 1.92685 -0.00003 -0.00074 -0.00065 -0.00141 1.92544 A15 1.97764 -0.00002 0.00124 0.00018 0.00147 1.97911 A16 1.84945 -0.00004 -0.00027 -0.00049 -0.00075 1.84870 A17 1.91250 -0.00004 -0.00037 0.00010 -0.00027 1.91222 A18 1.90996 0.00004 -0.00045 -0.00010 -0.00058 1.90938 A19 1.97700 0.00006 0.00172 0.00033 0.00210 1.97910 A20 1.92747 -0.00008 -0.00147 -0.00039 -0.00187 1.92560 A21 1.88313 0.00006 0.00061 0.00057 0.00117 1.88430 A22 1.91003 0.00004 -0.00032 -0.00024 -0.00058 1.90946 A23 1.91273 -0.00008 -0.00045 -0.00008 -0.00055 1.91219 A24 1.84889 -0.00001 -0.00020 -0.00022 -0.00042 1.84847 D1 -0.00644 -0.00001 -0.00496 0.00215 -0.00281 -0.00925 D2 3.14054 -0.00010 -0.00318 -0.00200 -0.00518 3.13536 D3 -3.11575 0.00004 -0.00390 0.00230 -0.00161 -3.11737 D4 0.03122 -0.00005 -0.00212 -0.00185 -0.00398 0.02724 D5 2.75510 0.00005 0.00920 0.00170 0.01088 2.76599 D6 0.60571 0.00002 0.00948 0.00206 0.01153 0.61724 D7 -1.40755 0.00003 0.01016 0.00221 0.01237 -1.39518 D8 -0.41676 0.00001 0.00822 0.00158 0.00979 -0.40698 D9 -2.56615 -0.00002 0.00850 0.00194 0.01043 -2.55572 D10 1.70377 -0.00001 0.00918 0.00209 0.01127 1.71504 D11 -2.95481 0.00007 0.00054 -0.00091 -0.00037 -2.95518 D12 0.18523 0.00008 -0.00129 0.00139 0.00010 0.18533 D13 0.19190 -0.00002 0.00225 -0.00486 -0.00262 0.18927 D14 -2.95125 -0.00001 0.00042 -0.00256 -0.00216 -2.95341 D15 3.13916 -0.00007 -0.00199 -0.00274 -0.00475 3.13441 D16 0.02957 -0.00003 -0.00211 -0.00069 -0.00281 0.02676 D17 -0.00407 -0.00006 -0.00393 -0.00032 -0.00426 -0.00833 D18 -3.11366 -0.00002 -0.00405 0.00173 -0.00232 -3.11598 D19 1.70524 -0.00001 0.00898 0.00135 0.01033 1.71557 D20 -2.56450 -0.00002 0.00856 0.00094 0.00948 -2.55502 D21 -0.41521 -0.00001 0.00829 0.00045 0.00872 -0.40649 D22 -1.40636 0.00003 0.00887 0.00326 0.01213 -1.39423 D23 0.60709 0.00001 0.00845 0.00285 0.01128 0.61838 D24 2.75638 0.00003 0.00818 0.00236 0.01053 2.76690 D25 0.57870 0.00005 -0.01076 -0.00072 -0.01149 0.56721 D26 2.73768 0.00002 -0.01169 -0.00117 -0.01286 2.72482 D27 -1.52512 -0.00001 -0.01237 -0.00162 -0.01399 -1.53912 D28 -1.52504 -0.00002 -0.01198 -0.00211 -0.01409 -1.53913 D29 0.63394 -0.00005 -0.01290 -0.00256 -0.01546 0.61847 D30 2.65432 -0.00008 -0.01359 -0.00300 -0.01660 2.63773 D31 2.73726 0.00003 -0.01119 -0.00152 -0.01271 2.72455 D32 -1.38695 0.00000 -0.01212 -0.00196 -0.01408 -1.40103 D33 0.63343 -0.00003 -0.01280 -0.00241 -0.01521 0.61822 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.020912 0.001800 NO RMS Displacement 0.006269 0.001200 NO Predicted change in Energy=-4.315061D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:19:34 2017, MaxMem= 805306368 cpu: 13.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566212 0.164979 0.466903 2 1 0 -0.498520 0.046935 0.649714 3 6 0 1.136490 1.367098 0.289703 4 1 0 0.563994 2.291382 0.310600 5 6 0 2.577278 1.481963 0.053432 6 1 0 3.006765 2.479781 0.095467 7 6 0 3.317087 0.391103 -0.200809 8 1 0 4.386693 0.443365 -0.386764 9 6 0 2.707944 -0.978647 -0.288482 10 1 0 2.551933 -1.216426 -1.363612 11 1 0 3.416917 -1.739787 0.091198 12 6 0 1.370964 -1.102967 0.466561 13 1 0 0.780082 -1.933480 0.034029 14 1 0 1.565626 -1.385916 1.524324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086743 0.000000 3 C 1.342276 2.132064 0.000000 4 H 2.132141 2.506288 1.087424 0.000000 5 C 2.439219 3.446069 1.464544 2.185087 0.000000 6 H 3.384165 4.302669 2.184885 2.459452 1.087137 7 C 2.839768 3.924372 2.438887 3.384098 1.342361 8 H 3.924580 5.009666 3.445970 4.302849 2.132239 9 C 2.542735 3.494774 2.882063 3.955820 2.487686 10 H 3.033505 3.867147 3.378095 4.365731 3.047945 11 H 3.449030 4.339927 3.859078 4.943444 3.329579 12 C 1.501771 2.202452 2.487464 3.492440 2.882314 13 H 2.153288 2.436378 3.329596 4.239416 3.859474 14 H 2.126557 2.660584 3.047545 3.999865 3.378120 6 7 8 9 10 6 H 0.000000 7 C 2.132288 0.000000 8 H 2.506739 1.086908 0.000000 9 C 3.492483 1.501652 2.202267 0.000000 10 H 3.999717 2.126434 2.659979 1.112108 0.000000 11 H 4.239457 2.153121 2.436200 1.107309 1.771604 12 C 3.955963 2.542641 3.494843 1.540474 2.181076 13 H 4.943558 3.448946 4.339828 2.175401 2.367915 14 H 4.366020 3.033397 3.867422 2.181060 3.056420 11 12 13 14 11 H 0.000000 12 C 2.175399 0.000000 13 H 2.644557 1.107238 0.000000 14 H 2.367774 1.112123 1.771407 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.21D-02 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 0.120032 -1.419199 0.048709 2 1 0 0.086347 -2.499826 0.158806 3 6 0 1.270662 -0.728705 0.079913 4 1 0 2.234551 -1.210550 0.225631 5 6 0 1.271887 0.727048 -0.080308 6 1 0 2.236439 1.207334 -0.224637 7 6 0 0.121989 1.418901 -0.048577 8 1 0 0.089644 2.499827 -0.157763 9 6 0 -1.201656 0.748847 0.183688 10 1 0 -1.462846 0.868636 1.258032 11 1 0 -1.999653 1.267201 -0.382567 12 6 0 -1.202726 -0.747177 -0.183696 13 1 0 -2.001631 -1.264360 0.382209 14 1 0 -1.463985 -0.866547 -1.258085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832899 5.0090898 2.6460199 Leave Link 202 at Thu Nov 02 15:19:34 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 98.979741140 ECS= 2.615923878 EG= 0.309239312 EHC= 0.000415269 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.905319600 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9115685461 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:19:34 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:19:36 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:19:36 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000313 -0.000010 -0.004227 Ang= 0.49 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:19:37 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.311187066587593E-01 DIIS: error= 7.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.311187066587593E-01 IErMin= 1 ErrMin= 7.28D-04 ErrMax= 7.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.35D-04 MaxDP=1.72D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310619557632208E-01 Delta-E= -0.000056750896 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310619557632208E-01 IErMin= 2 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: -0.754D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.752D+00 0.175D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=1.33D-03 DE=-5.68D-05 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 3: E= 0.310467297250341E-01 Delta-E= -0.000015226038 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310467297250341E-01 IErMin= 3 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D+00-0.754D+00 0.145D+01 Coeff: 0.305D+00-0.754D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=1.53D-04 DE=-1.52D-05 OVMax= 2.51D-04 Cycle 4 Pass 1 IDiag 3: E= 0.310465328334146E-01 Delta-E= -0.000000196892 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310465328334146E-01 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D+00 0.411D+00-0.891D+00 0.165D+01 Coeff: -0.165D+00 0.411D+00-0.891D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=4.67D-05 DE=-1.97D-07 OVMax= 7.96D-05 Cycle 5 Pass 1 IDiag 3: E= 0.310465200416559E-01 Delta-E= -0.000000012792 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310465200416559E-01 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-01-0.185D+00 0.408D+00-0.897D+00 0.160D+01 Coeff: 0.742D-01-0.185D+00 0.408D+00-0.897D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.10D-05 DE=-1.28D-08 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 3: E= 0.310465193726657E-01 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310465193726657E-01 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 8.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.722D-01-0.160D+00 0.359D+00-0.731D+00 0.149D+01 Coeff: -0.290D-01 0.722D-01-0.160D+00 0.359D+00-0.731D+00 0.149D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.73D-06 DE=-6.69D-10 OVMax= 2.74D-06 Cycle 7 Pass 1 IDiag 3: E= 0.310465193507810E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310465193507810E-01 IErMin= 7 ErrMin= 6.22D-08 ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.349D-01 0.774D-01-0.174D+00 0.362D+00-0.893D+00 Coeff-Com: 0.165D+01 Coeff: 0.140D-01-0.349D-01 0.774D-01-0.174D+00 0.362D+00-0.893D+00 Coeff: 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=5.93D-07 DE=-2.19D-11 OVMax= 7.77D-07 Cycle 8 Pass 1 IDiag 3: E= 0.310465193492462E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310465193492462E-01 IErMin= 8 ErrMin= 3.04D-08 ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 2.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.149D-01-0.331D-01 0.747D-01-0.157D+00 0.408D+00 Coeff-Com: -0.960D+00 0.166D+01 Coeff: -0.599D-02 0.149D-01-0.331D-01 0.747D-01-0.157D+00 0.408D+00 Coeff: -0.960D+00 0.166D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.17D-07 DE=-1.53D-12 OVMax= 3.87D-07 Cycle 9 Pass 1 IDiag 3: E= 0.310465193483935E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310465193483935E-01 IErMin= 9 ErrMin= 1.42D-08 ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-15 BMatP= 2.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.710D-02 0.157D-01-0.356D-01 0.753D-01-0.202D+00 Coeff-Com: 0.538D+00-0.139D+01 0.200D+01 Coeff: 0.285D-02-0.710D-02 0.157D-01-0.356D-01 0.753D-01-0.202D+00 Coeff: 0.538D+00-0.139D+01 0.200D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.06D-07 DE=-8.53D-13 OVMax= 2.66D-07 Cycle 10 Pass 1 IDiag 3: E= 0.310465193487346E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.60D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.310465193483935E-01 IErMin=10 ErrMin= 4.60D-09 ErrMax= 4.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-16 BMatP= 6.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-03 0.180D-02-0.401D-02 0.912D-02-0.197D-01 0.568D-01 Coeff-Com: -0.177D+00 0.609D+00-0.133D+01 0.186D+01 Coeff: -0.724D-03 0.180D-02-0.401D-02 0.912D-02-0.197D-01 0.568D-01 Coeff: -0.177D+00 0.609D+00-0.133D+01 0.186D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=8.09D-08 DE= 3.41D-13 OVMax= 1.07D-07 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310465193487E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0016 KE=-1.967740606611D+01 PE=-2.262872950202D+02 EE= 1.130841790595D+02 Leave Link 502 at Thu Nov 02 15:19:42 2017, MaxMem= 805306368 cpu: 4.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:19:43 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:19:44 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:19:45 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.95338409D-01 4.11789959D-04 5.80937173D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114777 -0.000002640 -0.000013933 2 1 -0.000060152 -0.000023708 -0.000004408 3 6 -0.000190718 0.000135921 0.000030151 4 1 0.000122306 -0.000040517 0.000003861 5 6 0.000086888 -0.000095386 -0.000123733 6 1 -0.000031264 0.000032606 0.000051855 7 6 0.000001143 0.000142986 -0.000000479 8 1 -0.000002139 0.000000944 0.000032226 9 6 0.000035215 -0.000036408 -0.000044456 10 1 0.000009882 -0.000022712 0.000019344 11 1 0.000012255 -0.000028324 -0.000029023 12 6 -0.000062203 -0.000014361 0.000098309 13 1 -0.000030848 -0.000038385 0.000002799 14 1 -0.000005142 -0.000010017 -0.000022514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190718 RMS 0.000064042 Leave Link 716 at Thu Nov 02 15:19:45 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106031 RMS 0.000033504 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33504D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.55D-06 DEPred=-4.32D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 2.4000D+00 1.7373D-01 Trust test= 1.05D+00 RLast= 5.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00852 0.00977 0.01395 0.01602 Eigenvalues --- 0.01707 0.02783 0.03630 0.03944 0.05463 Eigenvalues --- 0.05716 0.09275 0.09479 0.09877 0.12249 Eigenvalues --- 0.13951 0.15809 0.16043 0.16192 0.21003 Eigenvalues --- 0.21106 0.21593 0.28451 0.30441 0.32392 Eigenvalues --- 0.34649 0.36144 0.36769 0.37222 0.37239 Eigenvalues --- 0.37243 0.37322 0.37424 0.39010 0.53214 Eigenvalues --- 0.65828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.82101844D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.03D-04 SmlDif= 1.00D-05 RMS Error= 0.9554969152D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94925 0.14904 -0.10070 -0.04304 0.04545 Iteration 1 RMS(Cart)= 0.00054841 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002064 ITry= 1 IFail=0 DXMaxC= 2.23D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05365 0.00006 0.00007 0.00013 0.00019 2.05384 R2 2.53653 0.00005 0.00002 -0.00001 0.00001 2.53654 R3 2.83794 0.00003 0.00014 -0.00012 0.00003 2.83796 R4 2.05493 -0.00010 -0.00009 -0.00024 -0.00033 2.05460 R5 2.76759 0.00003 0.00007 0.00014 0.00019 2.76778 R6 2.05439 0.00002 0.00004 0.00005 0.00009 2.05448 R7 2.53669 -0.00005 0.00000 -0.00016 -0.00017 2.53652 R8 2.05396 -0.00001 0.00007 -0.00007 0.00000 2.05396 R9 2.83771 0.00011 0.00023 -0.00002 0.00022 2.83793 R10 2.10158 -0.00002 0.00004 -0.00007 -0.00003 2.10155 R11 2.09251 0.00002 0.00015 -0.00007 0.00007 2.09258 R12 2.91107 0.00010 0.00018 0.00014 0.00034 2.91141 R13 2.09238 0.00004 0.00011 0.00005 0.00016 2.09254 R14 2.10161 -0.00002 0.00007 -0.00010 -0.00003 2.10158 A1 2.13618 0.00000 0.00013 -0.00002 0.00009 2.13627 A2 2.01900 -0.00003 -0.00009 -0.00018 -0.00029 2.01871 A3 2.12756 0.00004 -0.00004 0.00020 0.00021 2.12777 A4 2.13532 0.00010 0.00051 0.00035 0.00086 2.13617 A5 2.10541 -0.00003 -0.00022 -0.00007 -0.00027 2.10513 A6 2.04246 -0.00007 -0.00030 -0.00027 -0.00058 2.04188 A7 2.04250 -0.00007 -0.00017 -0.00032 -0.00050 2.04200 A8 2.10482 0.00004 0.00009 0.00009 0.00021 2.10503 A9 2.13586 0.00003 0.00007 0.00023 0.00029 2.13615 A10 2.13611 -0.00001 0.00011 -0.00001 0.00008 2.13619 A11 2.12793 0.00001 -0.00016 0.00004 -0.00007 2.12786 A12 2.01868 0.00000 0.00006 -0.00002 0.00001 2.01870 A13 1.88428 0.00001 0.00017 0.00011 0.00026 1.88454 A14 1.92544 0.00002 0.00033 -0.00016 0.00015 1.92559 A15 1.97911 -0.00002 -0.00035 0.00007 -0.00020 1.97891 A16 1.84870 -0.00002 -0.00012 -0.00024 -0.00035 1.84835 A17 1.91222 0.00001 -0.00018 0.00017 -0.00002 1.91220 A18 1.90938 0.00001 0.00016 0.00003 0.00015 1.90953 A19 1.97910 -0.00003 -0.00023 -0.00001 -0.00015 1.97895 A20 1.92560 0.00001 0.00010 -0.00008 0.00000 1.92560 A21 1.88430 0.00001 0.00022 0.00001 0.00020 1.88450 A22 1.90946 0.00002 0.00012 0.00007 0.00016 1.90962 A23 1.91219 0.00001 -0.00013 0.00010 -0.00004 1.91215 A24 1.84847 -0.00001 -0.00008 -0.00010 -0.00017 1.84830 D1 -0.00925 0.00001 -0.00060 0.00110 0.00050 -0.00876 D2 3.13536 0.00000 -0.00060 0.00086 0.00025 3.13561 D3 -3.11737 0.00002 -0.00050 0.00080 0.00029 -3.11707 D4 0.02724 0.00001 -0.00051 0.00056 0.00004 0.02729 D5 2.76599 0.00000 -0.00048 0.00001 -0.00048 2.76551 D6 0.61724 -0.00001 -0.00055 -0.00001 -0.00057 0.61667 D7 -1.39518 0.00000 -0.00063 0.00014 -0.00048 -1.39567 D8 -0.40698 0.00000 -0.00056 0.00030 -0.00028 -0.40725 D9 -2.55572 -0.00001 -0.00063 0.00027 -0.00037 -2.55609 D10 1.71504 -0.00001 -0.00072 0.00043 -0.00029 1.71475 D11 -2.95518 0.00002 0.00171 0.00035 0.00206 -2.95312 D12 0.18533 0.00000 0.00113 -0.00123 -0.00010 0.18523 D13 0.18927 0.00001 0.00171 0.00012 0.00182 0.19110 D14 -2.95341 -0.00001 0.00113 -0.00146 -0.00033 -2.95374 D15 3.13441 0.00002 -0.00010 0.00144 0.00133 3.13574 D16 0.02676 0.00001 -0.00053 0.00101 0.00047 0.02723 D17 -0.00833 -0.00001 -0.00071 -0.00023 -0.00095 -0.00928 D18 -3.11598 -0.00002 -0.00115 -0.00066 -0.00181 -3.11778 D19 1.71557 0.00000 -0.00085 0.00017 -0.00067 1.71490 D20 -2.55502 -0.00001 -0.00071 -0.00013 -0.00086 -2.55588 D21 -0.40649 -0.00001 -0.00052 -0.00016 -0.00070 -0.40719 D22 -1.39423 -0.00001 -0.00126 -0.00023 -0.00148 -1.39570 D23 0.61838 -0.00002 -0.00112 -0.00053 -0.00167 0.61671 D24 2.76690 -0.00002 -0.00093 -0.00056 -0.00150 2.76540 D25 0.56721 -0.00001 0.00104 -0.00051 0.00053 0.56774 D26 2.72482 0.00000 0.00110 -0.00057 0.00054 2.72535 D27 -1.53912 -0.00001 0.00100 -0.00059 0.00040 -1.53872 D28 -1.53913 -0.00001 0.00117 -0.00082 0.00035 -1.53878 D29 0.61847 -0.00001 0.00123 -0.00088 0.00035 0.61883 D30 2.63773 -0.00001 0.00113 -0.00090 0.00022 2.63794 D31 2.72455 0.00000 0.00133 -0.00065 0.00070 2.72525 D32 -1.40103 0.00001 0.00139 -0.00070 0.00070 -1.40033 D33 0.61822 0.00000 0.00129 -0.00072 0.00057 0.61879 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-3.168281D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:19:57 2017, MaxMem= 805306368 cpu: 11.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566250 0.165006 0.466829 2 1 0 -0.498565 0.046651 0.649571 3 6 0 1.136250 1.367210 0.289292 4 1 0 0.564460 2.291730 0.310093 5 6 0 2.577123 1.481943 0.052856 6 1 0 3.006533 2.479771 0.096644 7 6 0 3.317052 0.391195 -0.201041 8 1 0 4.386855 0.443357 -0.385882 9 6 0 2.707904 -0.978676 -0.288799 10 1 0 2.551487 -1.216514 -1.363842 11 1 0 3.417012 -1.740019 0.090335 12 6 0 1.371031 -1.102938 0.466806 13 1 0 0.779960 -1.933729 0.034851 14 1 0 1.566110 -1.385605 1.524550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 C 1.342280 2.132205 0.000000 4 H 2.132492 2.507119 1.087250 0.000000 5 C 2.439121 3.446156 1.464644 2.184660 0.000000 6 H 3.383808 4.302501 2.184688 2.458586 1.087185 7 C 2.839740 3.924435 2.439043 3.383793 1.342270 8 H 3.924490 5.009678 3.446128 4.302508 2.132202 9 C 2.542768 3.494751 2.882268 3.955829 2.487665 10 H 3.033335 3.866812 3.378073 4.365559 3.047845 11 H 3.449306 4.340124 3.859576 4.943717 3.329843 12 C 1.501784 2.202351 2.487622 3.492690 2.882294 13 H 2.153362 2.436065 3.329848 4.239894 3.859655 14 H 2.126709 2.660795 3.047726 4.000125 3.377997 6 7 8 9 10 6 H 0.000000 7 C 2.132414 0.000000 8 H 2.507011 1.086907 0.000000 9 C 3.492650 1.501769 2.202380 0.000000 10 H 4.000326 2.126717 2.660855 1.112093 0.000000 11 H 4.239712 2.153361 2.436084 1.107348 1.771390 12 C 3.955716 2.542725 3.494753 1.540652 2.181203 13 H 4.943727 3.449313 4.340190 2.175741 2.368343 14 H 4.365188 3.033229 3.866711 2.181174 3.056529 11 12 13 14 11 H 0.000000 12 C 2.175693 0.000000 13 H 2.644740 1.107324 0.000000 14 H 2.368210 1.112106 1.771349 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 9.47D-04 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 0.120975 -1.419064 0.048647 2 1 0 0.087709 -2.499794 0.158869 3 6 0 1.271246 -0.727977 0.080108 4 1 0 2.235647 -1.208458 0.225648 5 6 0 1.271348 0.727886 -0.080029 6 1 0 2.235642 1.208260 -0.226143 7 6 0 0.121111 1.419012 -0.048567 8 1 0 0.087963 2.499795 -0.158912 9 6 0 -1.202190 0.748100 0.183941 10 1 0 -1.463374 0.867335 1.258332 11 1 0 -2.000817 1.266166 -0.381762 12 6 0 -1.202240 -0.747981 -0.183961 13 1 0 -2.000989 -1.266031 0.381538 14 1 0 -1.463281 -0.867133 -1.258409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831440 5.0086276 2.6459499 Leave Link 202 at Thu Nov 02 15:19:58 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 98.977833287 ECS= 2.615737158 EG= 0.309210083 EHC= 0.000415247 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.903195775 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9094447217 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:19:58 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:19:58 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:19:59 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000000 -0.000328 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:19:59 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.310469336975530E-01 DIIS: error= 6.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.310469336975530E-01 IErMin= 1 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.34D-05 MaxDP=2.35D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310463999956312E-01 Delta-E= -0.000000533702 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310463999956312E-01 IErMin= 2 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D+00 0.173D+01 Coeff: -0.734D+00 0.173D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.01D-04 DE=-5.34D-07 OVMax= 1.31D-04 Cycle 3 Pass 1 IDiag 3: E= 0.310462392828299E-01 Delta-E= -0.000000160713 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310462392828299E-01 IErMin= 3 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00-0.118D+01 0.172D+01 Coeff: 0.468D+00-0.118D+01 0.172D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=3.86D-05 DE=-1.61D-07 OVMax= 5.11D-05 Cycle 4 Pass 1 IDiag 3: E= 0.310462322863714E-01 Delta-E= -0.000000006996 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310462322863714E-01 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 8.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D+00 0.711D+00-0.115D+01 0.172D+01 Coeff: -0.279D+00 0.711D+00-0.115D+01 0.172D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=8.97D-06 DE=-7.00D-09 OVMax= 1.39D-05 Cycle 5 Pass 1 IDiag 3: E= 0.310462319373528E-01 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310462319373528E-01 IErMin= 5 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00-0.320D+00 0.526D+00-0.905D+00 0.157D+01 Coeff: 0.125D+00-0.320D+00 0.526D+00-0.905D+00 0.157D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=1.35D-06 DE=-3.49D-10 OVMax= 2.17D-06 Cycle 6 Pass 1 IDiag 3: E= 0.310462319250746E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310462319250746E-01 IErMin= 6 ErrMin= 3.10D-08 ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-14 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.137D+00-0.226D+00 0.393D+00-0.763D+00 0.151D+01 Coeff: -0.536D-01 0.137D+00-0.226D+00 0.393D+00-0.763D+00 0.151D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=2.01D-07 DE=-1.23D-11 OVMax= 2.56D-07 Cycle 7 Pass 1 IDiag 3: E= 0.310462319245062E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310462319245062E-01 IErMin= 7 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-15 BMatP= 6.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01-0.862D-01 0.142D+00-0.247D+00 0.484D+00-0.118D+01 Coeff-Com: 0.185D+01 Coeff: 0.337D-01-0.862D-01 0.142D+00-0.247D+00 0.484D+00-0.118D+01 Coeff: 0.185D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.39D-07 DE=-5.68D-13 OVMax= 1.79D-07 Cycle 8 Pass 1 IDiag 3: E= 0.310462319248472E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.92D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= 0.310462319245062E-01 IErMin= 8 ErrMin= 5.92D-09 ErrMax= 5.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-15 BMatP= 8.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.579D-01-0.954D-01 0.166D+00-0.329D+00 0.842D+00 Coeff-Com: -0.160D+01 0.198D+01 Coeff: -0.227D-01 0.579D-01-0.954D-01 0.166D+00-0.329D+00 0.842D+00 Coeff: -0.160D+01 0.198D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=7.75D-08 DE= 3.41D-13 OVMax= 1.03D-07 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310462319248E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0016 KE=-1.967720507448D+01 PE=-2.262835847840D+02 EE= 1.130823913687D+02 Leave Link 502 at Thu Nov 02 15:19:59 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:20:00 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:20:00 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:20:00 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-2.95436540D-01 3.74988748D-05-2.79485259D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033794 0.000004787 -0.000011202 2 1 -0.000015543 0.000004248 0.000001279 3 6 -0.000062194 0.000031599 -0.000019127 4 1 0.000019741 -0.000020524 0.000005635 5 6 0.000040001 -0.000008570 0.000056617 6 1 -0.000017534 0.000011220 -0.000029633 7 6 0.000020180 -0.000005686 0.000005546 8 1 -0.000011414 0.000001624 0.000000105 9 6 -0.000023804 -0.000022598 -0.000023081 10 1 0.000002764 0.000002766 0.000020062 11 1 -0.000011526 0.000008270 -0.000012641 12 6 0.000021514 -0.000015214 0.000025638 13 1 0.000009656 0.000002094 0.000002920 14 1 -0.000005635 0.000005983 -0.000022118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062194 RMS 0.000021170 Leave Link 716 at Thu Nov 02 15:20:00 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027726 RMS 0.000009389 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93892D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.87D-07 DEPred=-3.17D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.39D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00883 0.00987 0.01410 0.01667 Eigenvalues --- 0.02223 0.02765 0.03626 0.03956 0.05428 Eigenvalues --- 0.05568 0.08865 0.09480 0.09889 0.12162 Eigenvalues --- 0.12266 0.15753 0.16033 0.16178 0.20483 Eigenvalues --- 0.21073 0.21572 0.28498 0.31035 0.32277 Eigenvalues --- 0.34727 0.35213 0.36781 0.37221 0.37238 Eigenvalues --- 0.37244 0.37330 0.37387 0.39269 0.53909 Eigenvalues --- 0.65856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.87311990D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.37D-05 SmlDif= 1.00D-05 RMS Error= 0.4343898931D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81594 0.23607 -0.07942 0.00246 0.02495 Iteration 1 RMS(Cart)= 0.00068966 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000750 ITry= 1 IFail=0 DXMaxC= 2.53D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00001 -0.00004 0.00006 0.00003 2.05387 R2 2.53654 -0.00001 0.00000 0.00001 0.00000 2.53655 R3 2.83796 0.00001 0.00003 0.00003 0.00006 2.83803 R4 2.05460 -0.00003 -0.00003 -0.00007 -0.00010 2.05450 R5 2.76778 0.00002 0.00006 0.00004 0.00009 2.76786 R6 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R7 2.53652 0.00001 0.00006 -0.00005 0.00001 2.53653 R8 2.05396 -0.00001 -0.00003 -0.00002 -0.00005 2.05390 R9 2.83793 0.00001 -0.00002 0.00012 0.00010 2.83803 R10 2.10155 -0.00002 0.00001 -0.00005 -0.00005 2.10150 R11 2.09258 -0.00002 -0.00008 0.00001 -0.00007 2.09251 R12 2.91141 -0.00002 -0.00008 0.00005 -0.00003 2.91138 R13 2.09254 -0.00001 -0.00006 0.00002 -0.00004 2.09250 R14 2.10158 -0.00002 0.00000 -0.00006 -0.00006 2.10152 A1 2.13627 -0.00001 0.00007 -0.00007 -0.00001 2.13626 A2 2.01871 0.00000 0.00008 0.00000 0.00007 2.01877 A3 2.12777 0.00001 -0.00015 0.00007 -0.00006 2.12771 A4 2.13617 0.00001 0.00005 0.00010 0.00015 2.13632 A5 2.10513 -0.00001 -0.00007 -0.00004 -0.00011 2.10503 A6 2.04188 0.00000 0.00002 -0.00006 -0.00004 2.04183 A7 2.04200 -0.00001 -0.00001 -0.00010 -0.00012 2.04188 A8 2.10503 0.00000 -0.00003 0.00001 -0.00002 2.10502 A9 2.13615 0.00002 0.00005 0.00009 0.00013 2.13628 A10 2.13619 0.00000 0.00010 -0.00005 0.00003 2.13622 A11 2.12786 0.00000 -0.00017 0.00002 -0.00014 2.12773 A12 2.01870 0.00000 0.00007 0.00003 0.00010 2.01879 A13 1.88454 0.00000 0.00003 0.00001 0.00003 1.88457 A14 1.92559 0.00000 0.00014 0.00001 0.00014 1.92573 A15 1.97891 0.00000 -0.00023 -0.00002 -0.00022 1.97870 A16 1.84835 0.00000 0.00000 -0.00005 -0.00004 1.84831 A17 1.91220 0.00000 -0.00002 0.00002 0.00000 1.91219 A18 1.90953 0.00000 0.00008 0.00003 0.00010 1.90963 A19 1.97895 0.00000 -0.00022 -0.00005 -0.00024 1.97871 A20 1.92560 0.00000 0.00016 -0.00003 0.00012 1.92572 A21 1.88450 0.00000 0.00002 0.00003 0.00005 1.88455 A22 1.90962 -0.00001 0.00005 -0.00001 0.00002 1.90964 A23 1.91215 0.00000 0.00000 0.00006 0.00006 1.91220 A24 1.84830 0.00000 0.00000 0.00000 0.00001 1.84831 D1 -0.00876 0.00000 0.00025 -0.00008 0.00016 -0.00859 D2 3.13561 0.00000 -0.00020 0.00015 -0.00005 3.13555 D3 -3.11707 0.00000 0.00031 -0.00017 0.00014 -3.11694 D4 0.02729 -0.00001 -0.00014 0.00006 -0.00008 0.02721 D5 2.76551 -0.00001 -0.00090 -0.00011 -0.00101 2.76450 D6 0.61667 0.00000 -0.00092 -0.00003 -0.00096 0.61571 D7 -1.39567 0.00000 -0.00103 -0.00004 -0.00106 -1.39673 D8 -0.40725 -0.00001 -0.00096 -0.00003 -0.00099 -0.40824 D9 -2.55609 0.00000 -0.00098 0.00005 -0.00093 -2.55703 D10 1.71475 0.00000 -0.00108 0.00005 -0.00104 1.71372 D11 -2.95312 -0.00001 0.00026 -0.00045 -0.00019 -2.95331 D12 0.18523 0.00001 0.00074 -0.00008 0.00066 0.18589 D13 0.19110 -0.00002 -0.00017 -0.00023 -0.00039 0.19070 D14 -2.95374 0.00000 0.00031 0.00015 0.00045 -2.95328 D15 3.13574 -0.00001 -0.00029 -0.00004 -0.00032 3.13541 D16 0.02723 -0.00001 -0.00011 0.00006 -0.00004 0.02719 D17 -0.00928 0.00001 0.00021 0.00036 0.00057 -0.00871 D18 -3.11778 0.00002 0.00039 0.00046 0.00085 -3.11693 D19 1.71490 0.00000 -0.00114 -0.00002 -0.00116 1.71374 D20 -2.55588 0.00000 -0.00104 -0.00007 -0.00111 -2.55699 D21 -0.40719 -0.00001 -0.00099 -0.00004 -0.00103 -0.40822 D22 -1.39570 0.00000 -0.00097 0.00008 -0.00089 -1.39660 D23 0.61671 0.00000 -0.00087 0.00003 -0.00085 0.61586 D24 2.76540 0.00000 -0.00083 0.00006 -0.00077 2.76463 D25 0.56774 0.00001 0.00148 -0.00001 0.00147 0.56921 D26 2.72535 0.00000 0.00156 -0.00009 0.00147 2.72683 D27 -1.53872 0.00000 0.00160 -0.00006 0.00153 -1.53719 D28 -1.53878 0.00000 0.00160 -0.00002 0.00158 -1.53720 D29 0.61883 0.00000 0.00168 -0.00010 0.00158 0.62041 D30 2.63794 0.00000 0.00172 -0.00007 0.00163 2.63958 D31 2.72525 0.00001 0.00156 0.00001 0.00158 2.72682 D32 -1.40033 0.00000 0.00164 -0.00007 0.00158 -1.39875 D33 0.61879 0.00000 0.00167 -0.00004 0.00163 0.62042 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-6.629357D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:20:01 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566226 0.164920 0.466551 2 1 0 -0.498682 0.046500 0.648793 3 6 0 1.136190 1.367145 0.289026 4 1 0 0.564481 2.291658 0.309455 5 6 0 2.577240 1.481828 0.053349 6 1 0 3.006476 2.479738 0.096959 7 6 0 3.317172 0.391088 -0.200594 8 1 0 4.386995 0.443192 -0.385170 9 6 0 2.707713 -0.978655 -0.289090 10 1 0 2.550592 -1.215626 -1.364197 11 1 0 3.416773 -1.740506 0.088998 12 6 0 1.371227 -1.102925 0.467166 13 1 0 0.780261 -1.934182 0.036017 14 1 0 1.566803 -1.384792 1.525000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086860 0.000000 3 C 1.342282 2.132216 0.000000 4 H 2.132533 2.507230 1.087195 0.000000 5 C 2.439089 3.446159 1.464690 2.184631 0.000000 6 H 3.383756 4.302477 2.184656 2.458428 1.087185 7 C 2.839707 3.924404 2.439077 3.383730 1.342274 8 H 3.924428 5.009619 3.446151 4.302435 2.132200 9 C 2.542582 3.494501 2.882131 3.955584 2.487622 10 H 3.032368 3.865639 3.377038 4.364263 3.047360 11 H 3.449465 4.340225 3.859866 4.943938 3.330093 12 C 1.501818 2.202437 2.487614 3.492694 2.882128 13 H 2.153462 2.436040 3.330084 4.240172 3.859865 14 H 2.126752 2.661309 3.047330 3.999811 3.377017 6 7 8 9 10 6 H 0.000000 7 C 2.132494 0.000000 8 H 2.507151 1.086878 0.000000 9 C 3.492675 1.501822 2.202468 0.000000 10 H 3.999816 2.126769 2.661305 1.112068 0.000000 11 H 4.240150 2.153480 2.436125 1.107309 1.771311 12 C 3.955575 2.542574 3.494540 1.540637 2.181168 13 H 4.943930 3.449461 4.340257 2.175729 2.368753 14 H 4.364236 3.032362 3.865716 2.181180 3.056782 11 12 13 14 11 H 0.000000 12 C 2.175725 0.000000 13 H 2.644147 1.107302 0.000000 14 H 2.368760 1.112075 1.771313 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.53D-04 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 0.120819 -1.419035 0.048744 2 1 0 0.087401 -2.499742 0.159295 3 6 0 1.271163 -0.728070 0.080334 4 1 0 2.235503 -1.208467 0.226144 5 6 0 1.271331 0.727780 -0.080345 6 1 0 2.235750 1.207998 -0.226146 7 6 0 0.121149 1.418999 -0.048740 8 1 0 0.088028 2.499745 -0.159170 9 6 0 -1.202076 0.748050 0.184437 10 1 0 -1.462352 0.866539 1.259105 11 1 0 -2.001198 1.266459 -0.380179 12 6 0 -1.202242 -0.747774 -0.184443 13 1 0 -2.001480 -1.266012 0.380151 14 1 0 -1.462514 -0.866214 -1.259125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832498 5.0086739 2.6462027 Leave Link 202 at Thu Nov 02 15:20:01 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 98.979021197 ECS= 2.615759853 EG= 0.309202322 EHC= 0.000415286 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.904398658 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9106476045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:20:01 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:20:01 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:20:02 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000003 0.000035 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:20:02 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.310471360756424E-01 DIIS: error= 8.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.310471360756424E-01 IErMin= 1 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.72D-05 MaxDP=1.98D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310463681412898E-01 Delta-E= -0.000000767934 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310463681412898E-01 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D+00 0.173D+01 Coeff: -0.734D+00 0.173D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.56D-04 DE=-7.68D-07 OVMax= 1.66D-04 Cycle 3 Pass 1 IDiag 3: E= 0.310461669981237E-01 Delta-E= -0.000000201143 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310461669981237E-01 IErMin= 3 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D+00-0.723D+00 0.144D+01 Coeff: 0.287D+00-0.723D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.41D-05 DE=-2.01D-07 OVMax= 2.54D-05 Cycle 4 Pass 1 IDiag 3: E= 0.310461641756206E-01 Delta-E= -0.000000002823 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310461641756206E-01 IErMin= 4 ErrMin= 7.80D-07 ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D+00 0.372D+00-0.833D+00 0.161D+01 Coeff: -0.146D+00 0.372D+00-0.833D+00 0.161D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=4.93D-06 DE=-2.82D-09 OVMax= 7.84D-06 Cycle 5 Pass 1 IDiag 3: E= 0.310461639706432E-01 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310461639706432E-01 IErMin= 5 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-01-0.186D+00 0.422D+00-0.978D+00 0.167D+01 Coeff: 0.735D-01-0.186D+00 0.422D+00-0.978D+00 0.167D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.53D-06 DE=-2.05D-10 OVMax= 2.18D-06 Cycle 6 Pass 1 IDiag 3: E= 0.310461639564323E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310461639564323E-01 IErMin= 6 ErrMin= 3.28D-08 ErrMax= 3.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-01 0.784D-01-0.178D+00 0.422D+00-0.809D+00 0.152D+01 Coeff: -0.309D-01 0.784D-01-0.178D+00 0.422D+00-0.809D+00 0.152D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=2.36D-07 DE=-1.42D-11 OVMax= 3.02D-07 Cycle 7 Pass 1 IDiag 3: E= 0.310461639564039E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.46D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310461639564039E-01 IErMin= 7 ErrMin= 9.46D-09 ErrMax= 9.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-15 BMatP= 5.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-01-0.387D-01 0.875D-01-0.209D+00 0.408D+00-0.911D+00 Coeff-Com: 0.165D+01 Coeff: 0.152D-01-0.387D-01 0.875D-01-0.209D+00 0.408D+00-0.911D+00 Coeff: 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.28D-08 DE=-2.84D-14 OVMax= 1.09D-07 Cycle 8 Pass 1 IDiag 3: E= 0.310461639564323E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.74D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= 0.310461639564039E-01 IErMin= 8 ErrMin= 4.74D-09 ErrMax= 4.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-16 BMatP= 4.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.265D-01-0.599D-01 0.143D+00-0.280D+00 0.648D+00 Coeff-Com: -0.147D+01 0.200D+01 Coeff: -0.104D-01 0.265D-01-0.599D-01 0.143D+00-0.280D+00 0.648D+00 Coeff: -0.147D+01 0.200D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=6.11D-08 DE= 2.84D-14 OVMax= 7.53D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310461639564E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0016 KE=-1.967724177185D+01 PE=-2.262859088084D+02 EE= 1.130835491397D+02 Leave Link 502 at Thu Nov 02 15:20:02 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:20:02 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:20:03 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:20:03 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-2.95229275D-01 5.25304983D-05 2.53013149D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014253 -0.000004321 -0.000008043 2 1 -0.000005002 0.000001912 0.000000272 3 6 -0.000011861 0.000002414 0.000009482 4 1 0.000000346 -0.000006839 0.000001008 5 6 0.000006421 0.000002589 -0.000005975 6 1 -0.000002034 0.000000226 -0.000000289 7 6 -0.000000762 -0.000017157 -0.000005086 8 1 -0.000002108 -0.000002435 0.000005187 9 6 -0.000011329 0.000003893 -0.000002614 10 1 0.000003291 0.000005249 0.000006876 11 1 -0.000003517 0.000004386 -0.000001175 12 6 0.000012440 0.000004651 0.000009908 13 1 0.000002601 0.000001091 -0.000000072 14 1 -0.000002738 0.000004342 -0.000009480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017157 RMS 0.000006387 Leave Link 716 at Thu Nov 02 15:20:03 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015401 RMS 0.000004049 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40490D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.80D-08 DEPred=-6.63D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.00D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00883 0.00979 0.01428 0.01670 Eigenvalues --- 0.02482 0.02789 0.03655 0.03974 0.05455 Eigenvalues --- 0.05656 0.09249 0.09478 0.09894 0.12198 Eigenvalues --- 0.12388 0.15773 0.16035 0.16096 0.20379 Eigenvalues --- 0.21063 0.21576 0.28445 0.31158 0.33192 Eigenvalues --- 0.33956 0.35696 0.36723 0.37214 0.37237 Eigenvalues --- 0.37244 0.37308 0.37374 0.39340 0.54132 Eigenvalues --- 0.66201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.32507168D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.99D-05 SmlDif= 1.00D-05 RMS Error= 0.1377466324D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03518 -0.00849 -0.03716 -0.00120 0.01167 Iteration 1 RMS(Cart)= 0.00028849 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 9.71D-04 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00000 -0.00001 0.00002 0.00001 2.05388 R2 2.53655 -0.00001 0.00002 -0.00003 -0.00001 2.53653 R3 2.83803 -0.00001 0.00002 -0.00003 -0.00002 2.83801 R4 2.05450 -0.00001 0.00000 -0.00002 -0.00003 2.05447 R5 2.76786 0.00001 0.00003 0.00001 0.00004 2.76790 R6 2.05448 0.00000 -0.00001 0.00000 -0.00001 2.05448 R7 2.53653 0.00000 0.00000 0.00001 0.00001 2.53655 R8 2.05390 0.00000 -0.00002 0.00000 -0.00002 2.05388 R9 2.83803 -0.00002 0.00002 -0.00005 -0.00003 2.83800 R10 2.10150 -0.00001 0.00000 -0.00002 -0.00002 2.10148 R11 2.09251 -0.00001 -0.00003 0.00000 -0.00003 2.09248 R12 2.91138 -0.00001 0.00000 -0.00006 -0.00006 2.91133 R13 2.09250 0.00000 -0.00002 0.00000 -0.00002 2.09248 R14 2.10152 -0.00001 -0.00001 -0.00003 -0.00003 2.10148 A1 2.13626 0.00000 0.00001 -0.00001 -0.00001 2.13626 A2 2.01877 0.00000 0.00004 0.00000 0.00004 2.01881 A3 2.12771 0.00000 -0.00005 0.00001 -0.00004 2.12767 A4 2.13632 0.00000 -0.00003 0.00003 0.00000 2.13632 A5 2.10503 0.00000 0.00001 -0.00004 -0.00003 2.10500 A6 2.04183 0.00001 0.00002 0.00001 0.00003 2.04186 A7 2.04188 0.00000 0.00001 -0.00003 -0.00002 2.04187 A8 2.10502 0.00000 -0.00002 0.00000 -0.00002 2.10500 A9 2.13628 0.00000 0.00001 0.00003 0.00004 2.13632 A10 2.13622 0.00000 0.00001 0.00002 0.00003 2.13625 A11 2.12773 0.00000 -0.00005 -0.00001 -0.00005 2.12767 A12 2.01879 0.00000 0.00004 -0.00001 0.00002 2.01882 A13 1.88457 0.00000 -0.00002 0.00000 -0.00002 1.88455 A14 1.92573 0.00000 0.00004 0.00000 0.00004 1.92577 A15 1.97870 0.00000 -0.00006 -0.00002 -0.00008 1.97862 A16 1.84831 0.00000 0.00000 0.00001 0.00001 1.84832 A17 1.91219 0.00000 0.00001 0.00002 0.00004 1.91223 A18 1.90963 0.00000 0.00003 -0.00001 0.00002 1.90965 A19 1.97871 0.00000 -0.00008 -0.00001 -0.00009 1.97862 A20 1.92572 0.00000 0.00005 0.00000 0.00005 1.92577 A21 1.88455 0.00000 -0.00002 0.00002 0.00000 1.88455 A22 1.90964 0.00000 0.00003 -0.00002 0.00000 1.90965 A23 1.91220 0.00000 0.00002 0.00001 0.00003 1.91223 A24 1.84831 0.00000 0.00001 0.00001 0.00002 1.84832 D1 -0.00859 0.00000 0.00010 -0.00008 0.00002 -0.00857 D2 3.13555 0.00000 0.00007 -0.00004 0.00002 3.13557 D3 -3.11694 0.00000 0.00011 0.00003 0.00015 -3.11679 D4 0.02721 0.00000 0.00008 0.00007 0.00015 0.02736 D5 2.76450 0.00000 -0.00032 -0.00004 -0.00036 2.76413 D6 0.61571 0.00000 -0.00034 0.00000 -0.00034 0.61537 D7 -1.39673 0.00000 -0.00036 -0.00003 -0.00039 -1.39712 D8 -0.40824 0.00000 -0.00034 -0.00014 -0.00048 -0.40872 D9 -2.55703 0.00000 -0.00036 -0.00010 -0.00046 -2.55749 D10 1.71372 0.00000 -0.00038 -0.00013 -0.00051 1.71321 D11 -2.95331 0.00000 0.00007 0.00004 0.00012 -2.95319 D12 0.18589 0.00000 0.00005 0.00001 0.00006 0.18595 D13 0.19070 0.00000 0.00004 0.00008 0.00012 0.19082 D14 -2.95328 0.00000 0.00002 0.00004 0.00006 -2.95322 D15 3.13541 0.00000 0.00011 0.00009 0.00020 3.13561 D16 0.02719 0.00000 0.00011 0.00000 0.00011 0.02730 D17 -0.00871 0.00000 0.00009 0.00005 0.00014 -0.00857 D18 -3.11693 0.00000 0.00009 -0.00004 0.00005 -3.11688 D19 1.71374 0.00000 -0.00041 -0.00006 -0.00047 1.71327 D20 -2.55699 0.00000 -0.00040 -0.00005 -0.00045 -2.55744 D21 -0.40822 0.00000 -0.00037 -0.00008 -0.00045 -0.40867 D22 -1.39660 0.00000 -0.00041 -0.00015 -0.00055 -1.39715 D23 0.61586 0.00000 -0.00040 -0.00013 -0.00053 0.61533 D24 2.76463 0.00000 -0.00037 -0.00016 -0.00053 2.76410 D25 0.56921 0.00000 0.00047 0.00014 0.00061 0.56982 D26 2.72683 0.00000 0.00050 0.00011 0.00061 2.72744 D27 -1.53719 0.00000 0.00053 0.00012 0.00065 -1.53654 D28 -1.53720 0.00000 0.00052 0.00014 0.00066 -1.53654 D29 0.62041 0.00000 0.00055 0.00011 0.00067 0.62107 D30 2.63958 0.00000 0.00059 0.00012 0.00070 2.64028 D31 2.72682 0.00000 0.00049 0.00012 0.00061 2.72744 D32 -1.39875 0.00000 0.00053 0.00009 0.00062 -1.39813 D33 0.62042 0.00000 0.00056 0.00009 0.00065 0.62108 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.701853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4647 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3989 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.6671 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.9088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4022 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6091 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.9885 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.9913 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.6086 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.3999 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.3965 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.9098 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.6684 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.9781 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.3364 -DE/DX = 0.0 ! ! A15 A(7,9,12) 113.3709 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9001 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5606 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4138 -DE/DX = 0.0 ! ! A19 A(1,12,9) 113.3716 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.3356 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.9767 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4145 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5612 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9003 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4924 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6538 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -178.5874 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.5588 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 158.3941 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 35.2776 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -80.0266 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -23.3905 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -146.507 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 98.1889 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.212 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 10.6507 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 10.9266 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -169.2107 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.6459 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.5577 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.499 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -178.5872 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 98.1901 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -146.5047 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -23.3891 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -80.019 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 35.2862 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 158.4017 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 32.6135 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 156.2356 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -88.0744 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -88.0754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5467 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 151.2368 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 156.2355 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -80.1424 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.5477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 4 0.694 Angstoms. Leave Link 103 at Thu Nov 02 15:20:03 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566226 0.164920 0.466551 2 1 0 -0.498682 0.046500 0.648793 3 6 0 1.136190 1.367145 0.289026 4 1 0 0.564481 2.291658 0.309455 5 6 0 2.577240 1.481828 0.053349 6 1 0 3.006476 2.479738 0.096959 7 6 0 3.317172 0.391088 -0.200594 8 1 0 4.386995 0.443192 -0.385170 9 6 0 2.707713 -0.978655 -0.289090 10 1 0 2.550592 -1.215626 -1.364197 11 1 0 3.416773 -1.740506 0.088998 12 6 0 1.371227 -1.102925 0.467166 13 1 0 0.780261 -1.934182 0.036017 14 1 0 1.566803 -1.384792 1.525000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086860 0.000000 3 C 1.342282 2.132216 0.000000 4 H 2.132533 2.507230 1.087195 0.000000 5 C 2.439089 3.446159 1.464690 2.184631 0.000000 6 H 3.383756 4.302477 2.184656 2.458428 1.087185 7 C 2.839707 3.924404 2.439077 3.383730 1.342274 8 H 3.924428 5.009619 3.446151 4.302435 2.132200 9 C 2.542582 3.494501 2.882131 3.955584 2.487622 10 H 3.032368 3.865639 3.377038 4.364263 3.047360 11 H 3.449465 4.340225 3.859866 4.943938 3.330093 12 C 1.501818 2.202437 2.487614 3.492694 2.882128 13 H 2.153462 2.436040 3.330084 4.240172 3.859865 14 H 2.126752 2.661309 3.047330 3.999811 3.377017 6 7 8 9 10 6 H 0.000000 7 C 2.132494 0.000000 8 H 2.507151 1.086878 0.000000 9 C 3.492675 1.501822 2.202468 0.000000 10 H 3.999816 2.126769 2.661305 1.112068 0.000000 11 H 4.240150 2.153480 2.436125 1.107309 1.771311 12 C 3.955575 2.542574 3.494540 1.540637 2.181168 13 H 4.943930 3.449461 4.340257 2.175729 2.368753 14 H 4.364236 3.032362 3.865716 2.181180 3.056782 11 12 13 14 11 H 0.000000 12 C 2.175725 0.000000 13 H 2.644147 1.107302 0.000000 14 H 2.368760 1.112075 1.771313 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.39D-14 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 0.120819 -1.419035 0.048744 2 1 0 0.087401 -2.499742 0.159295 3 6 0 1.271163 -0.728070 0.080334 4 1 0 2.235503 -1.208467 0.226144 5 6 0 1.271331 0.727780 -0.080345 6 1 0 2.235750 1.207998 -0.226146 7 6 0 0.121149 1.418999 -0.048740 8 1 0 0.088028 2.499745 -0.159170 9 6 0 -1.202076 0.748050 0.184437 10 1 0 -1.462352 0.866539 1.259105 11 1 0 -2.001198 1.266459 -0.380179 12 6 0 -1.202242 -0.747774 -0.184443 13 1 0 -2.001480 -1.266012 0.380151 14 1 0 -1.462514 -0.866214 -1.259125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832498 5.0086739 2.6462027 Leave Link 202 at Thu Nov 02 15:20:03 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.07515 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60665 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07515 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.36471 0.07040 0.47021 0.02807 0.36307 2 1PX 0.00569 0.23045 0.03392 0.31092 -0.01526 3 1PY 0.12124 0.02922 0.00388 0.01218 -0.14837 4 1PZ -0.01139 0.01589 -0.00724 0.04990 0.01074 5 2 H 1S 0.11485 0.01516 0.21443 0.00144 0.25550 6 3 C 1S 0.34934 0.41075 0.26899 0.28007 -0.21036 7 1PX -0.12157 0.01933 -0.11019 0.00446 -0.23643 8 1PY 0.04471 0.07135 -0.18262 -0.17509 -0.24203 9 1PZ -0.01266 -0.00810 0.00241 0.02981 0.01009 10 4 H 1S 0.10394 0.18160 0.11478 0.17473 -0.15799 11 5 C 1S 0.34935 0.41111 -0.26845 -0.28004 -0.21038 12 1PX -0.12158 0.01917 0.11018 -0.00449 -0.23637 13 1PY -0.04468 -0.07111 -0.18275 -0.17512 0.24207 14 1PZ 0.01267 0.00809 0.00242 0.02981 -0.01008 15 6 H 1S 0.10395 0.18175 -0.11454 -0.17472 -0.15800 16 7 C 1S 0.36471 0.07102 -0.47011 -0.02810 0.36307 17 1PX 0.00567 0.23050 -0.03362 -0.31091 -0.01525 18 1PY -0.12124 -0.02928 0.00385 0.01223 0.14838 19 1PZ 0.01139 -0.01589 -0.00726 0.04990 -0.01072 20 8 H 1S 0.11485 0.01545 -0.21441 -0.00146 0.25549 21 9 C 1S 0.37219 -0.39219 -0.23007 0.36237 -0.14253 22 1PX 0.08399 0.07814 -0.08282 -0.03389 0.18521 23 1PY -0.05425 0.07266 -0.14028 0.19052 0.16075 24 1PZ -0.02383 0.01451 0.00013 0.05613 -0.00515 25 10 H 1S 0.14654 -0.17426 -0.10017 0.20732 -0.08264 26 11 H 1S 0.13630 -0.19297 -0.10736 0.21091 -0.09707 27 12 C 1S 0.37220 -0.39249 0.22955 -0.36236 -0.14257 28 1PX 0.08400 0.07801 0.08290 0.03392 0.18518 29 1PY 0.05423 -0.07250 -0.14040 0.19053 -0.16078 30 1PZ 0.02383 -0.01452 0.00011 0.05613 0.00516 31 13 H 1S 0.13630 -0.19311 0.10711 -0.21091 -0.09709 32 14 H 1S 0.14655 -0.17438 0.09994 -0.20732 -0.08266 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60665 -0.55677 -0.53173 -0.51211 1 1 C 1S -0.03063 0.20396 -0.12600 -0.02744 0.06121 2 1PX -0.01824 -0.12281 -0.03421 0.40128 0.02336 3 1PY 0.34725 -0.17812 0.07055 0.04382 0.46609 4 1PZ -0.03088 0.10275 0.16519 0.07984 -0.03256 5 2 H 1S -0.24145 0.23256 -0.10342 -0.05360 -0.31621 6 3 C 1S -0.04090 -0.20922 0.11561 -0.00195 0.03962 7 1PX -0.32150 -0.14089 0.16117 -0.22065 -0.29787 8 1PY 0.18848 0.10380 -0.03916 -0.33088 0.01685 9 1PZ -0.03524 0.02569 0.15468 0.04161 -0.04525 10 4 H 1S -0.26170 -0.21551 0.18703 -0.03744 -0.18074 11 5 C 1S -0.04094 0.20921 -0.11561 -0.00197 -0.03962 12 1PX -0.32157 0.14085 -0.16118 -0.22055 0.29791 13 1PY -0.18843 0.10371 -0.03917 0.33092 0.01678 14 1PZ 0.03523 0.02569 0.15469 -0.04160 -0.04523 15 6 H 1S -0.26174 0.21546 -0.18704 -0.03743 0.18076 16 7 C 1S -0.03058 -0.20398 0.12599 -0.02744 -0.06122 17 1PX -0.01835 0.12277 0.03420 0.40126 -0.02330 18 1PY -0.34722 -0.17823 0.07054 -0.04385 0.46609 19 1PZ 0.03084 0.10273 0.16520 -0.07983 -0.03249 20 8 H 1S -0.24140 -0.23262 0.10343 -0.05354 0.31621 21 9 C 1S -0.01649 0.15890 -0.09260 0.00264 -0.04646 22 1PX 0.23732 -0.13186 0.17385 -0.28017 -0.16777 23 1PY -0.14475 -0.01436 -0.12989 -0.28183 -0.01792 24 1PZ -0.01270 0.31006 0.38963 -0.05195 0.11700 25 10 H 1S -0.06597 0.29263 0.17934 -0.00783 0.08665 26 11 H 1S -0.16295 0.02862 -0.31713 0.07126 0.01693 27 12 C 1S -0.01645 -0.15890 0.09260 0.00266 0.04646 28 1PX 0.23733 0.13189 -0.17386 -0.28010 0.16783 29 1PY 0.14470 -0.01434 -0.12987 0.28188 -0.01800 30 1PZ 0.01263 0.31007 0.38962 0.05199 0.11693 31 13 H 1S -0.16295 -0.02866 0.31712 0.07129 -0.01697 32 14 H 1S -0.06590 -0.29265 -0.17934 -0.00786 -0.08661 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46495 -0.42932 -0.41362 -0.41196 1 1 C 1S -0.01142 0.02644 -0.02615 -0.00301 0.02369 2 1PX 0.09266 -0.09893 0.36447 0.05652 -0.03206 3 1PY -0.03133 -0.03975 -0.08596 -0.30986 0.05788 4 1PZ -0.00192 0.22105 0.07272 -0.00241 0.37224 5 2 H 1S 0.01825 0.07100 0.05370 0.27227 -0.00110 6 3 C 1S 0.06573 0.00483 -0.03304 0.01166 -0.01111 7 1PX -0.23776 0.01017 -0.29556 -0.02739 -0.07487 8 1PY 0.27287 0.14386 -0.01447 0.32703 0.06595 9 1PZ -0.05056 0.08862 -0.02187 -0.06072 0.54132 10 4 H 1S -0.22442 -0.02990 -0.24245 -0.14812 -0.02744 11 5 C 1S 0.06573 0.00483 0.03305 0.01170 0.01108 12 1PX -0.23781 0.01019 0.29555 -0.02724 0.07495 13 1PY -0.27282 -0.14386 -0.01451 -0.32685 0.06676 14 1PZ 0.05055 -0.08862 -0.02187 0.06208 0.54118 15 6 H 1S -0.22441 -0.02987 0.24246 -0.14802 0.02781 16 7 C 1S -0.01142 0.02644 0.02615 -0.00307 -0.02370 17 1PX 0.09268 -0.09894 -0.36450 0.05664 0.03193 18 1PY 0.03133 0.03985 -0.08590 0.31000 0.05706 19 1PZ 0.00191 -0.22104 0.07272 0.00338 0.37225 20 8 H 1S 0.01827 0.07104 -0.05373 0.27228 0.00041 21 9 C 1S -0.08632 0.00600 0.01228 -0.00236 -0.01451 22 1PX -0.30839 -0.02537 0.38987 -0.05550 -0.04365 23 1PY 0.36759 -0.09146 0.02979 -0.38124 0.04454 24 1PZ 0.04519 -0.48280 -0.01724 0.11106 -0.15256 25 10 H 1S 0.07143 -0.36239 -0.07754 0.06711 -0.11905 26 11 H 1S 0.23859 0.17601 -0.20890 -0.16644 0.10626 27 12 C 1S -0.08632 0.00601 -0.01228 -0.00233 0.01451 28 1PX -0.30844 -0.02534 -0.38987 -0.05533 0.04380 29 1PY -0.36752 0.09147 0.02983 0.38137 0.04355 30 1PZ -0.04520 0.48281 -0.01725 -0.11147 -0.15228 31 13 H 1S 0.23858 0.17601 0.20892 -0.16670 -0.10583 32 14 H 1S 0.07142 -0.36239 0.07754 0.06743 0.11888 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S -0.01014 -0.00175 0.00826 0.08858 -0.18855 2 1PX -0.04693 -0.06777 -0.02717 -0.11915 0.39924 3 1PY 0.04303 0.05679 0.04887 0.16474 -0.15517 4 1PZ 0.50395 0.54968 0.42512 -0.07041 0.04836 5 2 H 1S 0.00315 0.00764 -0.00704 0.15723 0.00693 6 3 C 1S 0.00152 0.00103 -0.00031 0.04296 0.01228 7 1PX -0.03034 0.04210 0.05692 0.01191 0.11578 8 1PY 0.04744 -0.04447 -0.05941 0.20449 0.01871 9 1PZ 0.41936 -0.41482 -0.54851 -0.00407 0.02017 10 4 H 1S 0.01079 0.01361 -0.01830 0.07492 -0.16276 11 5 C 1S 0.00151 -0.00103 -0.00031 -0.04296 0.01230 12 1PX -0.03035 -0.04211 0.05693 -0.01189 0.11577 13 1PY -0.04742 -0.04444 0.05941 0.20450 -0.01876 14 1PZ -0.41935 -0.41481 0.54852 -0.00408 -0.02016 15 6 H 1S 0.01079 -0.01360 -0.01830 -0.07490 -0.16276 16 7 C 1S -0.01013 0.00173 0.00827 -0.08857 -0.18856 17 1PX -0.04694 0.06779 -0.02718 0.11916 0.39928 18 1PY -0.04298 0.05673 -0.04883 0.16471 0.15506 19 1PZ -0.50394 0.54968 -0.42513 -0.07038 -0.04837 20 8 H 1S 0.00315 -0.00762 -0.00706 -0.15724 0.00694 21 9 C 1S -0.01283 -0.02396 -0.00912 -0.11227 0.13867 22 1PX 0.01433 -0.00086 0.00355 0.12484 0.41393 23 1PY 0.04020 0.04858 0.01999 0.57432 0.12551 24 1PZ 0.16651 -0.01309 0.00300 0.07688 -0.07848 25 10 H 1S 0.15996 -0.08548 0.07690 -0.01994 0.06998 26 11 H 1S -0.08618 0.05963 -0.04045 -0.08584 0.14290 27 12 C 1S -0.01282 0.02396 -0.00911 0.11227 0.13868 28 1PX 0.01433 0.00088 0.00355 -0.12474 0.41389 29 1PY -0.04020 0.04857 -0.01998 0.57435 -0.12554 30 1PZ -0.16651 -0.01309 -0.00299 0.07688 0.07851 31 13 H 1S -0.08618 -0.05962 -0.04044 0.08583 0.14291 32 14 H 1S 0.15996 0.08548 0.07690 0.01993 0.06999 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S 0.10624 -0.13962 0.01506 0.23468 -0.28214 2 1PX -0.18765 0.33439 -0.09099 0.13818 -0.07018 3 1PY 0.14818 0.02663 -0.01999 0.30081 0.07571 4 1PZ -0.00220 0.02527 -0.07177 0.00354 0.01948 5 2 H 1S 0.06685 0.17828 -0.02591 0.10645 0.27632 6 3 C 1S 0.18614 0.15562 0.06282 -0.16950 -0.04993 7 1PX -0.05143 0.11390 -0.06025 0.32018 -0.29403 8 1PY 0.35339 0.42366 0.02571 0.10211 0.00522 9 1PZ -0.05431 -0.03665 0.01404 0.01535 -0.05759 10 4 H 1S 0.08298 -0.04914 0.01338 -0.10613 0.29886 11 5 C 1S -0.18615 -0.15562 -0.06281 -0.16946 -0.04994 12 1PX 0.05150 -0.11381 0.06024 0.32015 -0.29404 13 1PY 0.35337 0.42368 0.02570 -0.10214 -0.00515 14 1PZ -0.05431 -0.03665 0.01404 -0.01536 0.05759 15 6 H 1S -0.08297 0.04915 -0.01337 -0.10618 0.29888 16 7 C 1S -0.10627 0.13961 -0.01506 0.23465 -0.28216 17 1PX 0.18772 -0.33437 0.09097 0.13807 -0.07021 18 1PY 0.14814 0.02675 -0.02000 -0.30083 -0.07575 19 1PZ -0.00219 0.02528 -0.07177 -0.00355 -0.01950 20 8 H 1S -0.06684 -0.17831 0.02590 0.10645 0.27638 21 9 C 1S 0.25640 -0.10141 0.04413 -0.14678 -0.05448 22 1PX 0.26892 -0.26757 0.21414 0.00369 0.16327 23 1PY -0.24320 -0.10141 -0.07819 -0.12495 -0.05894 24 1PZ -0.20657 0.11158 0.38286 0.21956 0.18902 25 10 H 1S 0.12316 -0.10249 -0.37283 -0.10126 -0.10958 26 11 H 1S -0.00343 -0.00061 0.37036 0.27427 0.26556 27 12 C 1S -0.25639 0.10141 -0.04415 -0.14677 -0.05446 28 1PX -0.26894 0.26757 -0.21416 0.00371 0.16330 29 1PY -0.24315 -0.10147 -0.07813 0.12495 0.05892 30 1PZ -0.20657 0.11159 0.38285 -0.21955 -0.18902 31 13 H 1S 0.00345 0.00063 -0.37034 0.27426 0.26557 32 14 H 1S -0.12316 0.10250 0.37284 -0.10126 -0.10958 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22949 0.23262 0.23621 1 1 C 1S -0.30303 -0.04357 -0.20073 -0.14061 0.21796 2 1PX -0.20355 0.09260 0.01865 0.11684 0.13149 3 1PY -0.04727 0.24768 0.23500 0.25051 -0.15940 4 1PZ -0.01211 -0.06657 -0.01298 -0.01615 0.02864 5 2 H 1S 0.18379 0.25485 0.34785 0.30980 -0.26571 6 3 C 1S 0.37812 -0.15428 0.11208 -0.27855 0.00589 7 1PX -0.07959 0.01393 0.09924 -0.12279 0.15773 8 1PY -0.13411 0.08543 -0.10574 -0.07869 0.15205 9 1PZ 0.01051 0.01383 0.01881 -0.00101 -0.00743 10 4 H 1S -0.28652 0.13032 -0.20187 0.26080 -0.06274 11 5 C 1S -0.37799 -0.15463 0.11179 0.27860 -0.00590 12 1PX 0.07959 0.01397 0.09912 0.12283 -0.15771 13 1PY -0.13405 -0.08546 0.10585 -0.07865 0.15207 14 1PZ 0.01050 -0.01382 -0.01881 -0.00103 -0.00742 15 6 H 1S 0.28637 0.13055 -0.20161 -0.26091 0.06276 16 7 C 1S 0.30305 -0.04340 -0.20090 0.14036 -0.21790 17 1PX 0.20346 0.09270 0.01867 -0.11671 -0.13153 18 1PY -0.04717 -0.24785 -0.23529 0.25025 -0.15930 19 1PZ -0.01214 0.06655 0.01297 -0.01609 0.02861 20 8 H 1S -0.18393 0.25484 0.34820 -0.30937 0.26562 21 9 C 1S -0.18538 -0.14360 0.24018 -0.19585 -0.32660 22 1PX 0.03054 -0.02022 -0.12242 0.10561 0.17971 23 1PY 0.01202 0.02723 0.14506 -0.11473 0.01873 24 1PZ -0.03901 -0.35393 0.05710 -0.02123 -0.04382 25 10 H 1S 0.16670 0.38862 -0.22260 0.16995 0.26713 26 11 H 1S 0.12794 -0.11044 -0.24849 0.22076 0.27166 27 12 C 1S 0.18544 -0.14349 0.24003 0.19609 0.32661 28 1PX -0.03051 -0.02022 -0.12236 -0.10575 -0.17970 29 1PY 0.01207 -0.02717 -0.14492 -0.11487 0.01877 30 1PZ -0.03927 0.35391 -0.05707 -0.02120 -0.04383 31 13 H 1S -0.12781 -0.11049 -0.24832 -0.22106 -0.27166 32 14 H 1S -0.16696 0.38853 -0.22244 -0.17009 -0.26714 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.13301 0.12287 2 1PX 0.07064 0.26167 3 1PY 0.30245 -0.00975 4 1PZ -0.02416 0.03572 5 2 H 1S 0.15647 -0.08181 6 3 C 1S -0.06418 -0.30165 7 1PX 0.43928 -0.05334 8 1PY -0.15111 0.22813 9 1PZ 0.04800 -0.03579 10 4 H 1S -0.33749 0.31993 11 5 C 1S 0.06563 -0.30141 12 1PX -0.43905 -0.05551 13 1PY -0.14992 -0.22889 14 1PZ 0.04782 0.03602 15 6 H 1S 0.33595 0.32163 16 7 C 1S -0.13362 0.12226 17 1PX -0.07183 0.26138 18 1PY 0.30237 0.01113 19 1PZ -0.02396 -0.03584 20 8 H 1S -0.15602 -0.08258 21 9 C 1S 0.09391 0.23941 22 1PX 0.11223 -0.07264 23 1PY -0.04883 0.13434 24 1PZ -0.00121 0.04966 25 10 H 1S -0.03196 -0.19185 26 11 H 1S 0.02055 -0.19569 27 12 C 1S -0.09509 0.23893 28 1PX -0.11189 -0.07319 29 1PY -0.04815 -0.13455 30 1PZ -0.00094 -0.04966 31 13 H 1S -0.01960 -0.19577 32 14 H 1S 0.03292 -0.19167 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX -0.01197 0.97399 3 1PY -0.06106 0.00704 1.05069 4 1PZ 0.00690 0.00202 -0.00396 0.99192 5 2 H 1S 0.57189 -0.02406 -0.79459 0.08115 0.86606 6 3 C 1S 0.32144 0.42641 0.27204 0.00975 -0.01902 7 1PX -0.44510 -0.40262 -0.33570 -0.09510 0.01910 8 1PY -0.25145 -0.33510 -0.06074 0.07983 0.00717 9 1PZ -0.00878 -0.09359 0.08013 0.93349 0.00104 10 4 H 1S 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0.00282 0.01784 0.00774 0.00041 0.03383 24 1PZ -0.00258 -0.00970 -0.00803 -0.06769 -0.01458 25 10 H 1S 0.01127 -0.02345 -0.00248 -0.10671 -0.00185 26 11 H 1S 0.03140 -0.02960 0.02997 0.06745 -0.00876 27 12 C 1S -0.02508 0.01516 0.01626 0.01727 0.00954 28 1PX -0.02167 0.00154 0.02823 -0.00120 0.00576 29 1PY -0.00860 0.01958 -0.01549 0.03512 0.00296 30 1PZ -0.00871 0.00558 0.00468 -0.00233 0.00205 31 13 H 1S 0.00739 -0.00416 -0.00364 -0.00820 0.00615 32 14 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.00480 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX -0.01196 0.97398 18 1PY 0.06106 -0.00702 1.05070 19 1PZ -0.00690 -0.00202 -0.00396 0.99191 20 8 H 1S 0.57189 -0.02385 0.79461 -0.08108 0.86606 21 9 C 1S 0.23053 -0.37065 -0.21334 0.06805 -0.02164 22 1PX 0.43384 -0.53503 -0.32550 0.11332 -0.02835 23 1PY 0.19605 -0.29310 -0.06861 0.04165 -0.01002 24 1PZ -0.08563 0.13145 0.07611 0.12751 0.01047 25 10 H 1S 0.00147 0.00434 0.00590 0.04353 0.01375 26 11 H 1S -0.00633 -0.00296 0.00274 -0.02995 -0.01092 27 12 C 1S 0.00131 -0.00096 0.00604 -0.00306 0.03095 28 1PX -0.00704 0.01102 -0.00877 -0.01313 0.00193 29 1PY -0.00397 0.01420 0.01578 -0.01470 0.05992 30 1PZ 0.00649 -0.00095 0.00453 0.02139 0.01300 31 13 H 1S 0.03493 -0.04240 -0.02378 0.02770 -0.01048 32 14 H 1S 0.00302 -0.00936 -0.00553 -0.02855 0.00133 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX -0.04217 1.03796 23 1PY 0.01952 -0.03330 1.00229 24 1PZ 0.01423 0.01901 -0.02133 1.13446 25 10 H 1S 0.50000 -0.18010 0.06999 0.81960 0.85622 26 11 H 1S 0.51046 -0.59275 0.38462 -0.45541 0.02223 27 12 C 1S 0.20050 0.02610 -0.42688 -0.10605 0.00094 28 1PX 0.02619 0.08717 -0.02216 -0.00201 0.00277 29 1PY 0.42687 0.02198 -0.69740 -0.19349 -0.00220 30 1PZ 0.10605 0.00197 -0.19349 0.01879 -0.01223 31 13 H 1S -0.00992 -0.00838 0.00796 -0.00167 -0.02183 32 14 H 1S 0.00094 0.00277 0.00220 0.01223 0.06236 26 27 28 29 30 26 11 H 1S 0.86504 27 12 C 1S -0.00992 1.08237 28 1PX -0.00838 -0.04217 1.03798 29 1PY -0.00796 -0.01951 0.03329 1.00227 30 1PZ 0.00167 -0.01423 -0.01901 -0.02133 1.13446 31 13 H 1S 0.01485 0.51046 -0.59284 -0.38449 0.45540 32 14 H 1S -0.02183 0.50000 -0.18010 -0.06995 -0.81961 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.02223 0.85622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX 0.00000 0.97399 3 1PY 0.00000 0.00000 1.05069 4 1PZ 0.00000 0.00000 0.00000 0.99192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10378 7 1PX 0.00000 1.04216 8 1PY 0.00000 0.00000 0.99237 9 1PZ 0.00000 0.00000 0.00000 1.02859 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX 0.00000 1.04218 13 1PY 0.00000 0.00000 0.99236 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05070 19 1PZ 0.00000 0.00000 0.00000 0.99191 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03796 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 1.13446 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85622 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86504 27 12 C 1S 0.00000 1.08237 28 1PX 0.00000 0.00000 1.03798 29 1PY 0.00000 0.00000 0.00000 1.00227 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13446 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.00000 0.85622 Gross orbital populations: 1 1 1 C 1S 1.11355 2 1PX 0.97399 3 1PY 1.05069 4 1PZ 0.99192 5 2 H 1S 0.86606 6 3 C 1S 1.10378 7 1PX 1.04216 8 1PY 0.99237 9 1PZ 1.02859 10 4 H 1S 0.85856 11 5 C 1S 1.10377 12 1PX 1.04218 13 1PY 0.99236 14 1PZ 1.02859 15 6 H 1S 0.85856 16 7 C 1S 1.11355 17 1PX 0.97398 18 1PY 1.05070 19 1PZ 0.99191 20 8 H 1S 0.86606 21 9 C 1S 1.08237 22 1PX 1.03796 23 1PY 1.00229 24 1PZ 1.13446 25 10 H 1S 0.85622 26 11 H 1S 0.86504 27 12 C 1S 1.08237 28 1PX 1.03798 29 1PY 1.00227 30 1PZ 1.13446 31 13 H 1S 0.86504 32 14 H 1S 0.85622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166897 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166905 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.130147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257073 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856222 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865043 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856220 Mulliken charges: 1 1 C -0.130149 2 H 0.133945 3 C -0.166897 4 H 0.141444 5 C -0.166905 6 H 0.141444 7 C -0.130147 8 H 0.133945 9 C -0.257073 10 H 0.143778 11 H 0.134957 12 C -0.257078 13 H 0.134955 14 H 0.143780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003796 3 C -0.025453 5 C -0.025461 7 C 0.003798 9 C 0.021662 12 C 0.021657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= 0.0001 Z= 0.0001 Tot= 0.7504 N-N= 1.329106476045D+02 E-N=-2.262859088160D+02 KE=-1.967724177185D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075147 -1.083063 2 O -0.950913 -0.960652 3 O -0.947153 -0.948090 4 O -0.796334 -0.790570 5 O -0.758343 -0.750705 6 O -0.632437 -0.618341 7 O -0.606652 -0.625503 8 O -0.556766 -0.567592 9 O -0.531733 -0.461636 10 O -0.512112 -0.499112 11 O -0.486482 -0.475838 12 O -0.464954 -0.475978 13 O -0.429321 -0.414623 14 O -0.413623 -0.410148 15 O -0.411965 -0.412554 16 O -0.324091 -0.344217 17 V 0.021342 -0.265261 18 V 0.079945 -0.225134 19 V 0.146748 -0.177314 20 V 0.154977 -0.185517 21 V 0.170058 -0.184983 22 V 0.180744 -0.164199 23 V 0.201132 -0.229371 24 V 0.210974 -0.180648 25 V 0.212589 -0.222993 26 V 0.221168 -0.228051 27 V 0.224209 -0.209763 28 V 0.229493 -0.228380 29 V 0.232620 -0.218969 30 V 0.236214 -0.211593 31 V 0.241561 -0.159638 32 V 0.241750 -0.195350 Total kinetic energy from orbitals=-1.967724177185D+01 Leave Link 601 at Thu Nov 02 15:20:04 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H8|SB6014|02-Nov-2017|0 ||#p opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||EX2_hexadieneOPTPM6(2)||0,1|C,0.5662260816,0.1649199968,0.4665 512795|H,-0.4986824775,0.0465001431,0.6487928754|C,1.1361903515,1.3671 454042,0.2890257141|H,0.5644805783,2.2916583066,0.3094548692|C,2.57723 95801,1.4818276542,0.0533494563|H,3.0064758494,2.4797384954,0.09695921 75|C,3.3171721223,0.3910879024,-0.2005937693|H,4.3869947398,0.44319161 93,-0.3851701769|C,2.7077126748,-0.9786549094,-0.2890903436|H,2.550591 6928,-1.2156262406,-1.3641966452|H,3.4167726012,-1.7405062415,0.088997 8384|C,1.3712266528,-1.1029252802,0.4671663598|H,0.7802607158,-1.93418 19558,0.0360168106|H,1.566802817,-1.3847921346,1.5249999742||Version=E M64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=5.579e-009|RMSF=6.387e-006 |Dipole=0.0218251,-0.2942572,-0.0098346|PG=C01 [X(C6H8)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Leave Link 9999 at Thu Nov 02 15:20:04 2017, MaxMem= 805306368 cpu: 0.0 Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:20:04 2017. (Enter C:\G09W\l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Nov 02 15:20:04 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l101.exe) Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" ---------------------- EX2_hexadieneOPTPM6(2) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5662260816,0.1649199968,0.4665512795 H,0,-0.4986824775,0.0465001431,0.6487928754 C,0,1.1361903515,1.3671454042,0.2890257141 H,0,0.5644805783,2.2916583066,0.3094548692 C,0,2.5772395801,1.4818276542,0.0533494563 H,0,3.0064758494,2.4797384954,0.0969592175 C,0,3.3171721223,0.3910879024,-0.2005937693 H,0,4.3869947398,0.4431916193,-0.3851701769 C,0,2.7077126748,-0.9786549094,-0.2890903436 H,0,2.5505916928,-1.2156262406,-1.3641966452 H,0,3.4167726012,-1.7405062415,0.0889978384 C,0,1.3712266528,-1.1029252802,0.4671663598 H,0,0.7802607158,-1.9341819558,0.0360168106 H,0,1.566802817,-1.3847921346,1.5249999742 Recover connectivity data from disk. NAtoms= 14 NQM= 14 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 1 0 1 0 1 0 1 AtZEff= -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 02 15:20:05 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5018 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4647 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3989 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.6671 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 121.9088 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.4022 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6091 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.9885 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.9913 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.6086 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.3999 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.3965 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.9098 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.6684 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 107.9781 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.3364 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 113.3709 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9001 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5606 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4138 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 113.3716 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.3356 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 107.9767 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4145 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5612 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9003 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4924 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.6538 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -178.5874 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 1.5588 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 158.3941 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 35.2776 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -80.0266 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -23.3905 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) -146.507 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) 98.1889 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -169.212 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 10.6507 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 10.9266 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -169.2107 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 179.6459 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 1.5577 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.499 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -178.5872 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 98.1901 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) -146.5047 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -23.3891 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -80.019 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 35.2862 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 158.4017 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 32.6135 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) 156.2356 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) -88.0744 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -88.0754 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 35.5467 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 151.2368 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 156.2355 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -80.1424 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 35.5477 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 Leave Link 103 at Thu Nov 02 15:20:05 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566226 0.164920 0.466551 2 1 0 -0.498682 0.046500 0.648793 3 6 0 1.136190 1.367145 0.289026 4 1 0 0.564481 2.291658 0.309455 5 6 0 2.577240 1.481828 0.053349 6 1 0 3.006476 2.479738 0.096959 7 6 0 3.317172 0.391088 -0.200594 8 1 0 4.386995 0.443192 -0.385170 9 6 0 2.707713 -0.978655 -0.289090 10 1 0 2.550592 -1.215626 -1.364197 11 1 0 3.416773 -1.740506 0.088998 12 6 0 1.371227 -1.102925 0.467166 13 1 0 0.780261 -1.934182 0.036017 14 1 0 1.566803 -1.384792 1.525000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086860 0.000000 3 C 1.342282 2.132216 0.000000 4 H 2.132533 2.507230 1.087195 0.000000 5 C 2.439089 3.446159 1.464690 2.184631 0.000000 6 H 3.383756 4.302477 2.184656 2.458428 1.087185 7 C 2.839707 3.924404 2.439077 3.383730 1.342274 8 H 3.924428 5.009619 3.446151 4.302435 2.132200 9 C 2.542582 3.494501 2.882131 3.955584 2.487622 10 H 3.032368 3.865639 3.377038 4.364263 3.047360 11 H 3.449465 4.340225 3.859866 4.943938 3.330093 12 C 1.501818 2.202437 2.487614 3.492694 2.882128 13 H 2.153462 2.436040 3.330084 4.240172 3.859865 14 H 2.126752 2.661309 3.047330 3.999811 3.377017 6 7 8 9 10 6 H 0.000000 7 C 2.132494 0.000000 8 H 2.507151 1.086878 0.000000 9 C 3.492675 1.501822 2.202468 0.000000 10 H 3.999816 2.126769 2.661305 1.112068 0.000000 11 H 4.240150 2.153480 2.436125 1.107309 1.771311 12 C 3.955575 2.542574 3.494540 1.540637 2.181168 13 H 4.943930 3.449461 4.340257 2.175729 2.368753 14 H 4.364236 3.032362 3.865716 2.181180 3.056782 11 12 13 14 11 H 0.000000 12 C 2.175725 0.000000 13 H 2.644147 1.107302 0.000000 14 H 2.368760 1.112075 1.771313 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 RotChk: IX=1 Diff= 6.93D-15 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 0.120819 -1.419035 0.048744 2 1 0 0.087401 -2.499742 0.159295 3 6 0 1.271163 -0.728070 0.080334 4 1 0 2.235503 -1.208467 0.226144 5 6 0 1.271331 0.727780 -0.080345 6 1 0 2.235750 1.207998 -0.226146 7 6 0 0.121149 1.418999 -0.048740 8 1 0 0.088028 2.499745 -0.159170 9 6 0 -1.202076 0.748050 0.184437 10 1 0 -1.462352 0.866539 1.259105 11 1 0 -2.001198 1.266459 -0.380179 12 6 0 -1.202242 -0.747774 -0.184443 13 1 0 -2.001480 -1.266012 0.380151 14 1 0 -1.462514 -0.866214 -1.259125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832498 5.0086739 2.6462027 Leave Link 202 at Thu Nov 02 15:20:05 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.228314952101 -2.681587746746 0.092113259371 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 0.165164745204 -4.723827627470 0.301024809652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.402149360716 -1.375853758940 0.151808895965 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.224488628136 -2.283671148721 0.427349652470 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 C5 Shell 5 SP 6 bf 11 - 14 2.402467352219 1.375304927228 -0.151829377268 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 H6 Shell 6 S 6 bf 15 - 15 4.224955066696 2.282785958553 -0.427354456612 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 16 - 19 0.228938417871 2.681518706366 -0.092105019014 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 20 - 20 0.166348498026 4.723832583508 -0.300788004444 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 21 - 24 -2.271594688686 1.413609896413 0.348534680555 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 25 - 25 -2.763445470108 1.637520599245 2.379364151424 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 H11 Shell 11 S 6 bf 26 - 26 -3.781716399449 2.393260963879 -0.718433274618 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 C12 Shell 12 SP 6 bf 27 - 30 -2.271908008453 -1.413088282841 -0.348546313513 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 H13 Shell 13 S 6 bf 31 - 31 -3.782249021098 -2.392416288575 0.718381413024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.763750362015 -1.636907489298 -2.379401047480 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 NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 98.979021197 ECS= 2.615759853 EG= 0.309202322 EHC= 0.000415286 EAt= -28.708027052 AtH= 2.298221894 EPDDG= 0.000000000 ECC= 101.904398658 EAtT= 31.006248947 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9106476045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Nov 02 15:20:05 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Leave Link 302 at Thu Nov 02 15:20:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 02 15:20:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_hexadieneOPTPM6(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Nov 02 15:20:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=893460. IVT= 80989 IEndB= 80989 NGot= 805306368 MDV= 805223034 LenX= 805223034 LenY= 805221569 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= 0.310461639564323E-01 DIIS: error= 1.94D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.310461639564323E-01 IErMin= 1 ErrMin= 1.94D-09 ErrMax= 1.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-16 BMatP= 1.21D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.23D-10 MaxDP=1.05D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310461639564E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0016 KE=-1.967724177265D+01 PE=-2.262859088152D+02 EE= 1.130835491473D+02 Leave Link 502 at Thu Nov 02 15:20:06 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l801.exe) Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Leave Link 801 at Thu Nov 02 15:20:07 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1101.exe) Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Leave Link 1101 at Thu Nov 02 15:20:07 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Nov 02 15:20:08 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 14. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 805247261. G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Thu Nov 02 15:20:09 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. 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. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 805247301 using IRadAn= 1. Keep J ints in memory in canonical form, NReq=876893. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations separately, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.27 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. Leave Link 1002 at Thu Nov 02 15:20:09 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.07515 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60665 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07515 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.36471 0.07040 0.47021 0.02807 0.36307 2 1PX 0.00569 0.23045 0.03392 0.31092 -0.01526 3 1PY 0.12124 0.02922 0.00388 0.01218 -0.14837 4 1PZ -0.01139 0.01589 -0.00724 0.04990 0.01074 5 2 H 1S 0.11485 0.01516 0.21443 0.00144 0.25550 6 3 C 1S 0.34934 0.41075 0.26899 0.28007 -0.21036 7 1PX -0.12157 0.01933 -0.11019 0.00446 -0.23643 8 1PY 0.04471 0.07135 -0.18262 -0.17509 -0.24203 9 1PZ -0.01266 -0.00810 0.00241 0.02981 0.01009 10 4 H 1S 0.10394 0.18160 0.11478 0.17473 -0.15799 11 5 C 1S 0.34935 0.41111 -0.26845 -0.28004 -0.21038 12 1PX -0.12158 0.01917 0.11018 -0.00449 -0.23637 13 1PY -0.04468 -0.07111 -0.18275 -0.17512 0.24207 14 1PZ 0.01267 0.00809 0.00242 0.02981 -0.01008 15 6 H 1S 0.10395 0.18175 -0.11454 -0.17472 -0.15800 16 7 C 1S 0.36471 0.07102 -0.47011 -0.02810 0.36307 17 1PX 0.00567 0.23050 -0.03362 -0.31091 -0.01525 18 1PY -0.12124 -0.02928 0.00385 0.01223 0.14838 19 1PZ 0.01139 -0.01589 -0.00726 0.04990 -0.01072 20 8 H 1S 0.11485 0.01545 -0.21441 -0.00146 0.25549 21 9 C 1S 0.37219 -0.39219 -0.23007 0.36237 -0.14253 22 1PX 0.08399 0.07814 -0.08282 -0.03389 0.18521 23 1PY -0.05425 0.07266 -0.14028 0.19052 0.16075 24 1PZ -0.02383 0.01451 0.00013 0.05613 -0.00515 25 10 H 1S 0.14654 -0.17426 -0.10017 0.20732 -0.08264 26 11 H 1S 0.13630 -0.19297 -0.10736 0.21091 -0.09707 27 12 C 1S 0.37220 -0.39249 0.22955 -0.36236 -0.14257 28 1PX 0.08400 0.07801 0.08290 0.03392 0.18518 29 1PY 0.05423 -0.07250 -0.14040 0.19053 -0.16078 30 1PZ 0.02383 -0.01452 0.00011 0.05613 0.00516 31 13 H 1S 0.13630 -0.19311 0.10711 -0.21091 -0.09709 32 14 H 1S 0.14655 -0.17438 0.09994 -0.20732 -0.08266 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60665 -0.55677 -0.53173 -0.51211 1 1 C 1S -0.03063 0.20396 -0.12600 -0.02744 0.06121 2 1PX -0.01824 -0.12281 -0.03421 0.40128 0.02336 3 1PY 0.34725 -0.17812 0.07055 0.04382 0.46609 4 1PZ -0.03088 0.10275 0.16519 0.07984 -0.03256 5 2 H 1S -0.24145 0.23256 -0.10342 -0.05360 -0.31621 6 3 C 1S -0.04090 -0.20922 0.11561 -0.00195 0.03962 7 1PX -0.32150 -0.14089 0.16117 -0.22065 -0.29787 8 1PY 0.18848 0.10380 -0.03916 -0.33088 0.01685 9 1PZ -0.03524 0.02569 0.15468 0.04161 -0.04525 10 4 H 1S -0.26170 -0.21551 0.18703 -0.03744 -0.18074 11 5 C 1S -0.04094 0.20921 -0.11561 -0.00197 -0.03962 12 1PX -0.32157 0.14085 -0.16118 -0.22055 0.29791 13 1PY -0.18843 0.10371 -0.03917 0.33092 0.01678 14 1PZ 0.03523 0.02569 0.15469 -0.04160 -0.04523 15 6 H 1S -0.26174 0.21546 -0.18704 -0.03743 0.18076 16 7 C 1S -0.03058 -0.20398 0.12599 -0.02744 -0.06122 17 1PX -0.01835 0.12277 0.03420 0.40126 -0.02330 18 1PY -0.34722 -0.17823 0.07054 -0.04385 0.46609 19 1PZ 0.03084 0.10273 0.16520 -0.07983 -0.03249 20 8 H 1S -0.24140 -0.23262 0.10343 -0.05354 0.31621 21 9 C 1S -0.01649 0.15890 -0.09260 0.00264 -0.04646 22 1PX 0.23732 -0.13186 0.17385 -0.28017 -0.16777 23 1PY -0.14475 -0.01436 -0.12989 -0.28183 -0.01792 24 1PZ -0.01270 0.31006 0.38963 -0.05195 0.11700 25 10 H 1S -0.06597 0.29263 0.17934 -0.00783 0.08665 26 11 H 1S -0.16295 0.02862 -0.31713 0.07126 0.01693 27 12 C 1S -0.01645 -0.15890 0.09260 0.00266 0.04646 28 1PX 0.23733 0.13189 -0.17386 -0.28010 0.16783 29 1PY 0.14470 -0.01434 -0.12987 0.28188 -0.01800 30 1PZ 0.01263 0.31007 0.38962 0.05199 0.11693 31 13 H 1S -0.16295 -0.02866 0.31712 0.07129 -0.01697 32 14 H 1S -0.06590 -0.29265 -0.17934 -0.00786 -0.08661 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46495 -0.42932 -0.41362 -0.41196 1 1 C 1S -0.01142 0.02644 -0.02615 -0.00301 0.02369 2 1PX 0.09266 -0.09893 0.36447 0.05652 -0.03206 3 1PY -0.03133 -0.03975 -0.08596 -0.30986 0.05788 4 1PZ -0.00192 0.22105 0.07272 -0.00241 0.37224 5 2 H 1S 0.01825 0.07100 0.05370 0.27227 -0.00110 6 3 C 1S 0.06573 0.00483 -0.03304 0.01166 -0.01111 7 1PX -0.23776 0.01017 -0.29556 -0.02739 -0.07487 8 1PY 0.27287 0.14386 -0.01447 0.32703 0.06595 9 1PZ -0.05056 0.08862 -0.02187 -0.06072 0.54132 10 4 H 1S -0.22442 -0.02990 -0.24245 -0.14812 -0.02744 11 5 C 1S 0.06573 0.00483 0.03305 0.01170 0.01108 12 1PX -0.23781 0.01019 0.29555 -0.02724 0.07495 13 1PY -0.27282 -0.14386 -0.01451 -0.32685 0.06676 14 1PZ 0.05055 -0.08862 -0.02187 0.06208 0.54118 15 6 H 1S -0.22441 -0.02987 0.24246 -0.14802 0.02781 16 7 C 1S -0.01142 0.02644 0.02615 -0.00307 -0.02370 17 1PX 0.09268 -0.09894 -0.36450 0.05664 0.03193 18 1PY 0.03133 0.03985 -0.08590 0.31000 0.05706 19 1PZ 0.00191 -0.22104 0.07272 0.00338 0.37225 20 8 H 1S 0.01827 0.07104 -0.05373 0.27228 0.00041 21 9 C 1S -0.08632 0.00600 0.01228 -0.00236 -0.01451 22 1PX -0.30839 -0.02537 0.38987 -0.05550 -0.04365 23 1PY 0.36759 -0.09146 0.02979 -0.38124 0.04454 24 1PZ 0.04519 -0.48280 -0.01724 0.11106 -0.15256 25 10 H 1S 0.07143 -0.36239 -0.07754 0.06711 -0.11905 26 11 H 1S 0.23859 0.17601 -0.20890 -0.16644 0.10626 27 12 C 1S -0.08632 0.00601 -0.01228 -0.00233 0.01451 28 1PX -0.30844 -0.02534 -0.38987 -0.05533 0.04380 29 1PY -0.36752 0.09147 0.02983 0.38137 0.04355 30 1PZ -0.04520 0.48281 -0.01725 -0.11147 -0.15228 31 13 H 1S 0.23858 0.17601 0.20892 -0.16670 -0.10583 32 14 H 1S 0.07142 -0.36239 0.07754 0.06743 0.11888 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S -0.01014 -0.00175 0.00826 0.08858 -0.18855 2 1PX -0.04693 -0.06777 -0.02717 -0.11915 0.39924 3 1PY 0.04303 0.05679 0.04887 0.16474 -0.15517 4 1PZ 0.50395 0.54968 0.42512 -0.07041 0.04836 5 2 H 1S 0.00315 0.00764 -0.00704 0.15723 0.00693 6 3 C 1S 0.00152 0.00103 -0.00031 0.04296 0.01228 7 1PX -0.03034 0.04210 0.05692 0.01191 0.11578 8 1PY 0.04744 -0.04447 -0.05941 0.20449 0.01871 9 1PZ 0.41936 -0.41482 -0.54851 -0.00407 0.02017 10 4 H 1S 0.01079 0.01361 -0.01830 0.07492 -0.16276 11 5 C 1S 0.00151 -0.00103 -0.00031 -0.04296 0.01230 12 1PX -0.03035 -0.04211 0.05693 -0.01189 0.11577 13 1PY -0.04742 -0.04444 0.05941 0.20450 -0.01876 14 1PZ -0.41935 -0.41481 0.54852 -0.00408 -0.02016 15 6 H 1S 0.01079 -0.01360 -0.01830 -0.07490 -0.16276 16 7 C 1S -0.01013 0.00173 0.00827 -0.08857 -0.18856 17 1PX -0.04694 0.06779 -0.02718 0.11916 0.39928 18 1PY -0.04298 0.05673 -0.04883 0.16471 0.15506 19 1PZ -0.50394 0.54968 -0.42513 -0.07038 -0.04837 20 8 H 1S 0.00315 -0.00762 -0.00706 -0.15724 0.00694 21 9 C 1S -0.01283 -0.02396 -0.00912 -0.11227 0.13867 22 1PX 0.01433 -0.00086 0.00355 0.12484 0.41393 23 1PY 0.04020 0.04858 0.01999 0.57432 0.12551 24 1PZ 0.16651 -0.01309 0.00300 0.07688 -0.07848 25 10 H 1S 0.15996 -0.08548 0.07690 -0.01994 0.06998 26 11 H 1S -0.08618 0.05963 -0.04045 -0.08584 0.14290 27 12 C 1S -0.01282 0.02396 -0.00911 0.11227 0.13868 28 1PX 0.01433 0.00088 0.00355 -0.12474 0.41389 29 1PY -0.04020 0.04857 -0.01998 0.57435 -0.12554 30 1PZ -0.16651 -0.01309 -0.00299 0.07688 0.07851 31 13 H 1S -0.08618 -0.05962 -0.04044 0.08583 0.14291 32 14 H 1S 0.15996 0.08548 0.07690 0.01993 0.06999 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S 0.10624 -0.13962 0.01506 0.23468 -0.28213 2 1PX -0.18765 0.33439 -0.09099 0.13818 -0.07018 3 1PY 0.14818 0.02663 -0.01999 0.30081 0.07572 4 1PZ -0.00220 0.02527 -0.07177 0.00354 0.01948 5 2 H 1S 0.06685 0.17828 -0.02591 0.10645 0.27632 6 3 C 1S 0.18614 0.15562 0.06282 -0.16950 -0.04993 7 1PX -0.05143 0.11390 -0.06025 0.32018 -0.29403 8 1PY 0.35339 0.42366 0.02571 0.10211 0.00522 9 1PZ -0.05431 -0.03665 0.01404 0.01535 -0.05759 10 4 H 1S 0.08298 -0.04914 0.01338 -0.10613 0.29886 11 5 C 1S -0.18615 -0.15562 -0.06281 -0.16946 -0.04994 12 1PX 0.05150 -0.11381 0.06024 0.32015 -0.29404 13 1PY 0.35337 0.42367 0.02570 -0.10214 -0.00515 14 1PZ -0.05431 -0.03665 0.01404 -0.01536 0.05759 15 6 H 1S -0.08297 0.04915 -0.01337 -0.10618 0.29888 16 7 C 1S -0.10627 0.13961 -0.01506 0.23465 -0.28216 17 1PX 0.18772 -0.33437 0.09097 0.13807 -0.07021 18 1PY 0.14814 0.02675 -0.02000 -0.30083 -0.07575 19 1PZ -0.00219 0.02528 -0.07177 -0.00355 -0.01950 20 8 H 1S -0.06684 -0.17831 0.02590 0.10645 0.27638 21 9 C 1S 0.25640 -0.10141 0.04413 -0.14678 -0.05448 22 1PX 0.26892 -0.26757 0.21414 0.00369 0.16327 23 1PY -0.24320 -0.10141 -0.07819 -0.12495 -0.05894 24 1PZ -0.20657 0.11158 0.38286 0.21956 0.18902 25 10 H 1S 0.12316 -0.10249 -0.37283 -0.10126 -0.10958 26 11 H 1S -0.00343 -0.00061 0.37036 0.27427 0.26556 27 12 C 1S -0.25639 0.10141 -0.04415 -0.14677 -0.05446 28 1PX -0.26894 0.26757 -0.21416 0.00371 0.16330 29 1PY -0.24315 -0.10147 -0.07813 0.12495 0.05892 30 1PZ -0.20657 0.11159 0.38285 -0.21955 -0.18902 31 13 H 1S 0.00345 0.00063 -0.37034 0.27426 0.26557 32 14 H 1S -0.12316 0.10250 0.37284 -0.10126 -0.10958 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22949 0.23262 0.23621 1 1 C 1S -0.30303 -0.04357 -0.20073 -0.14061 0.21796 2 1PX -0.20355 0.09260 0.01865 0.11684 0.13149 3 1PY -0.04727 0.24768 0.23500 0.25051 -0.15940 4 1PZ -0.01211 -0.06657 -0.01298 -0.01615 0.02864 5 2 H 1S 0.18379 0.25485 0.34785 0.30980 -0.26571 6 3 C 1S 0.37812 -0.15429 0.11208 -0.27855 0.00589 7 1PX -0.07959 0.01393 0.09924 -0.12279 0.15773 8 1PY -0.13411 0.08543 -0.10574 -0.07869 0.15205 9 1PZ 0.01051 0.01383 0.01881 -0.00101 -0.00743 10 4 H 1S -0.28652 0.13032 -0.20187 0.26080 -0.06274 11 5 C 1S -0.37799 -0.15463 0.11179 0.27860 -0.00590 12 1PX 0.07959 0.01397 0.09912 0.12283 -0.15771 13 1PY -0.13405 -0.08546 0.10585 -0.07865 0.15207 14 1PZ 0.01050 -0.01382 -0.01881 -0.00103 -0.00742 15 6 H 1S 0.28637 0.13055 -0.20161 -0.26091 0.06276 16 7 C 1S 0.30305 -0.04340 -0.20090 0.14037 -0.21790 17 1PX 0.20346 0.09270 0.01867 -0.11671 -0.13153 18 1PY -0.04717 -0.24785 -0.23529 0.25025 -0.15930 19 1PZ -0.01214 0.06655 0.01297 -0.01609 0.02861 20 8 H 1S -0.18393 0.25484 0.34820 -0.30937 0.26562 21 9 C 1S -0.18538 -0.14360 0.24018 -0.19585 -0.32660 22 1PX 0.03054 -0.02022 -0.12242 0.10561 0.17971 23 1PY 0.01202 0.02723 0.14506 -0.11473 0.01873 24 1PZ -0.03901 -0.35393 0.05710 -0.02123 -0.04382 25 10 H 1S 0.16670 0.38862 -0.22260 0.16995 0.26713 26 11 H 1S 0.12794 -0.11044 -0.24849 0.22076 0.27166 27 12 C 1S 0.18544 -0.14349 0.24003 0.19609 0.32661 28 1PX -0.03051 -0.02022 -0.12236 -0.10575 -0.17970 29 1PY 0.01207 -0.02717 -0.14492 -0.11487 0.01877 30 1PZ -0.03927 0.35391 -0.05707 -0.02120 -0.04383 31 13 H 1S -0.12781 -0.11049 -0.24832 -0.22106 -0.27166 32 14 H 1S -0.16696 0.38853 -0.22244 -0.17009 -0.26714 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.13301 0.12287 2 1PX 0.07064 0.26167 3 1PY 0.30245 -0.00975 4 1PZ -0.02416 0.03572 5 2 H 1S 0.15647 -0.08181 6 3 C 1S -0.06418 -0.30165 7 1PX 0.43928 -0.05334 8 1PY -0.15111 0.22813 9 1PZ 0.04800 -0.03579 10 4 H 1S -0.33749 0.31993 11 5 C 1S 0.06563 -0.30141 12 1PX -0.43905 -0.05551 13 1PY -0.14992 -0.22889 14 1PZ 0.04782 0.03602 15 6 H 1S 0.33595 0.32163 16 7 C 1S -0.13362 0.12226 17 1PX -0.07183 0.26138 18 1PY 0.30237 0.01113 19 1PZ -0.02396 -0.03584 20 8 H 1S -0.15602 -0.08258 21 9 C 1S 0.09391 0.23941 22 1PX 0.11223 -0.07264 23 1PY -0.04883 0.13434 24 1PZ -0.00121 0.04966 25 10 H 1S -0.03196 -0.19185 26 11 H 1S 0.02055 -0.19569 27 12 C 1S -0.09509 0.23893 28 1PX -0.11189 -0.07319 29 1PY -0.04815 -0.13455 30 1PZ -0.00094 -0.04966 31 13 H 1S -0.01960 -0.19577 32 14 H 1S 0.03292 -0.19167 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX -0.01197 0.97399 3 1PY -0.06106 0.00704 1.05069 4 1PZ 0.00690 0.00202 -0.00396 0.99192 5 2 H 1S 0.57189 -0.02406 -0.79459 0.08115 0.86606 6 3 C 1S 0.32144 0.42641 0.27204 0.00975 -0.01902 7 1PX -0.44510 -0.40262 -0.33570 -0.09510 0.01910 8 1PY -0.25145 -0.33510 -0.06074 0.07983 0.00717 9 1PZ -0.00878 -0.09359 0.08013 0.93349 0.00104 10 4 H 1S -0.01908 -0.01106 -0.01484 -0.00121 -0.01486 11 5 C 1S 0.00145 -0.00210 -0.01014 0.00253 0.04852 12 1PX 0.00692 0.00875 -0.00912 0.01094 -0.00220 13 1PY 0.00457 0.01904 0.01603 -0.00030 -0.07672 14 1PZ 0.00218 -0.00816 -0.00567 -0.00942 0.01202 15 6 H 1S 0.03724 0.04272 0.02850 0.02036 -0.01297 16 7 C 1S -0.02368 0.00799 -0.01735 -0.00535 0.00971 17 1PX 0.00799 -0.01991 0.00261 -0.04134 -0.00354 18 1PY 0.01735 -0.00261 0.00856 -0.02038 -0.00513 19 1PZ 0.00535 0.04133 -0.02041 -0.25073 -0.00415 20 8 H 1S 0.00971 -0.00354 0.00513 0.00415 0.01146 21 9 C 1S 0.00131 -0.00096 -0.00604 0.00306 0.03095 22 1PX -0.00704 0.01102 0.00877 0.01312 0.00191 23 1PY 0.00397 -0.01419 0.01578 -0.01471 -0.05992 24 1PZ -0.00649 0.00095 0.00453 0.02139 -0.01300 25 10 H 1S 0.00302 -0.00936 0.00553 0.02855 0.00133 26 11 H 1S 0.03493 -0.04239 0.02379 -0.02770 -0.01048 27 12 C 1S 0.23052 -0.37060 0.21343 -0.06805 -0.02163 28 1PX 0.43380 -0.53488 0.32561 -0.11332 -0.02835 29 1PY -0.19615 0.29321 -0.06876 0.04169 0.01002 30 1PZ 0.08563 -0.13144 0.07615 0.12751 -0.01047 31 13 H 1S -0.00633 -0.00296 -0.00273 0.02995 -0.01091 32 14 H 1S 0.00147 0.00434 -0.00590 -0.04353 0.01375 6 7 8 9 10 6 3 C 1S 1.10378 7 1PX 0.06271 1.04216 8 1PY -0.02540 -0.03101 0.99237 9 1PZ 0.00588 0.00721 0.00240 1.02859 10 4 H 1S 0.57197 0.70720 -0.35431 0.10602 0.85856 11 5 C 1S 0.26152 -0.01141 0.47044 -0.05184 -0.01845 12 1PX -0.01151 0.08343 -0.00197 0.00491 0.00236 13 1PY -0.47043 0.00181 -0.66744 0.10328 0.02390 14 1PZ 0.05183 -0.00489 0.10327 0.25525 0.00362 15 6 H 1S -0.01845 0.00235 -0.02391 -0.00362 -0.01067 16 7 C 1S 0.00145 0.00692 -0.00457 -0.00218 0.03725 17 1PX -0.00210 0.00875 -0.01903 0.00816 0.04272 18 1PY 0.01014 0.00912 0.01603 -0.00568 -0.02851 19 1PZ -0.00253 -0.01094 -0.00029 -0.00942 -0.02036 20 8 H 1S 0.04852 -0.00218 0.07672 -0.01202 -0.01297 21 9 C 1S -0.02508 0.01515 -0.01626 -0.01728 0.00954 22 1PX -0.02167 0.00153 -0.02823 0.00121 0.00576 23 1PY 0.00861 -0.01958 -0.01547 0.03513 -0.00297 24 1PZ 0.00871 -0.00558 0.00468 -0.00233 -0.00205 25 10 H 1S 0.00326 -0.00082 0.00249 0.00505 0.00480 26 11 H 1S 0.00739 -0.00416 0.00364 0.00820 0.00615 27 12 C 1S 0.00015 0.01143 -0.00316 0.00678 0.04464 28 1PX -0.00919 0.02709 0.01492 0.01045 0.07567 29 1PY -0.00282 -0.01784 0.00774 0.00040 -0.03385 30 1PZ 0.00258 0.00970 -0.00803 -0.06769 0.01458 31 13 H 1S 0.03140 -0.02961 -0.02996 -0.06744 -0.00876 32 14 H 1S 0.01127 -0.02344 0.00249 0.10671 -0.00185 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX 0.06272 1.04218 13 1PY 0.02538 0.03100 0.99236 14 1PZ -0.00588 -0.00721 0.00240 1.02859 15 6 H 1S 0.57198 0.70727 0.35416 -0.10601 0.85856 16 7 C 1S 0.32143 -0.44505 0.25155 0.00876 -0.01908 17 1PX 0.42634 -0.40247 0.33517 0.09362 -0.01106 18 1PY -0.27214 0.33578 -0.06091 0.08005 0.01484 19 1PZ -0.00976 0.09513 0.07978 0.93350 0.00121 20 8 H 1S -0.01902 0.01910 -0.00717 -0.00103 -0.01486 21 9 C 1S 0.00015 0.01143 0.00315 -0.00678 0.04464 22 1PX -0.00919 0.02709 -0.01493 -0.01044 0.07568 23 1PY 0.00282 0.01784 0.00774 0.00041 0.03383 24 1PZ -0.00258 -0.00970 -0.00803 -0.06769 -0.01458 25 10 H 1S 0.01127 -0.02345 -0.00248 -0.10671 -0.00185 26 11 H 1S 0.03140 -0.02960 0.02997 0.06745 -0.00876 27 12 C 1S -0.02508 0.01516 0.01626 0.01727 0.00954 28 1PX -0.02167 0.00154 0.02823 -0.00120 0.00576 29 1PY -0.00860 0.01958 -0.01549 0.03512 0.00296 30 1PZ -0.00871 0.00558 0.00468 -0.00233 0.00205 31 13 H 1S 0.00739 -0.00416 -0.00364 -0.00820 0.00615 32 14 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.00480 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX -0.01196 0.97398 18 1PY 0.06106 -0.00702 1.05070 19 1PZ -0.00690 -0.00202 -0.00396 0.99191 20 8 H 1S 0.57189 -0.02385 0.79461 -0.08108 0.86606 21 9 C 1S 0.23053 -0.37065 -0.21334 0.06805 -0.02164 22 1PX 0.43384 -0.53503 -0.32550 0.11332 -0.02835 23 1PY 0.19605 -0.29310 -0.06861 0.04165 -0.01002 24 1PZ -0.08563 0.13145 0.07611 0.12751 0.01047 25 10 H 1S 0.00147 0.00434 0.00590 0.04353 0.01375 26 11 H 1S -0.00633 -0.00296 0.00274 -0.02995 -0.01092 27 12 C 1S 0.00131 -0.00096 0.00604 -0.00306 0.03095 28 1PX -0.00704 0.01102 -0.00877 -0.01313 0.00193 29 1PY -0.00397 0.01420 0.01578 -0.01470 0.05992 30 1PZ 0.00649 -0.00095 0.00453 0.02139 0.01300 31 13 H 1S 0.03493 -0.04240 -0.02378 0.02770 -0.01048 32 14 H 1S 0.00302 -0.00936 -0.00553 -0.02855 0.00133 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX -0.04217 1.03796 23 1PY 0.01952 -0.03330 1.00229 24 1PZ 0.01423 0.01901 -0.02133 1.13446 25 10 H 1S 0.50000 -0.18010 0.06999 0.81960 0.85622 26 11 H 1S 0.51046 -0.59275 0.38462 -0.45541 0.02223 27 12 C 1S 0.20050 0.02610 -0.42688 -0.10605 0.00094 28 1PX 0.02619 0.08717 -0.02216 -0.00201 0.00277 29 1PY 0.42687 0.02198 -0.69740 -0.19349 -0.00220 30 1PZ 0.10605 0.00197 -0.19349 0.01879 -0.01223 31 13 H 1S -0.00992 -0.00838 0.00796 -0.00167 -0.02183 32 14 H 1S 0.00094 0.00277 0.00220 0.01223 0.06236 26 27 28 29 30 26 11 H 1S 0.86504 27 12 C 1S -0.00992 1.08237 28 1PX -0.00838 -0.04217 1.03798 29 1PY -0.00796 -0.01951 0.03329 1.00227 30 1PZ 0.00167 -0.01423 -0.01901 -0.02133 1.13446 31 13 H 1S 0.01485 0.51046 -0.59284 -0.38449 0.45540 32 14 H 1S -0.02183 0.50000 -0.18010 -0.06995 -0.81961 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.02223 0.85622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX 0.00000 0.97399 3 1PY 0.00000 0.00000 1.05069 4 1PZ 0.00000 0.00000 0.00000 0.99192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10378 7 1PX 0.00000 1.04216 8 1PY 0.00000 0.00000 0.99237 9 1PZ 0.00000 0.00000 0.00000 1.02859 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX 0.00000 1.04218 13 1PY 0.00000 0.00000 0.99236 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05070 19 1PZ 0.00000 0.00000 0.00000 0.99191 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03796 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 1.13446 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85622 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86504 27 12 C 1S 0.00000 1.08237 28 1PX 0.00000 0.00000 1.03798 29 1PY 0.00000 0.00000 0.00000 1.00227 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13446 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.00000 0.85622 Gross orbital populations: 1 1 1 C 1S 1.11355 2 1PX 0.97399 3 1PY 1.05069 4 1PZ 0.99192 5 2 H 1S 0.86606 6 3 C 1S 1.10378 7 1PX 1.04216 8 1PY 0.99237 9 1PZ 1.02859 10 4 H 1S 0.85856 11 5 C 1S 1.10377 12 1PX 1.04218 13 1PY 0.99236 14 1PZ 1.02859 15 6 H 1S 0.85856 16 7 C 1S 1.11355 17 1PX 0.97398 18 1PY 1.05070 19 1PZ 0.99191 20 8 H 1S 0.86606 21 9 C 1S 1.08237 22 1PX 1.03796 23 1PY 1.00229 24 1PZ 1.13446 25 10 H 1S 0.85622 26 11 H 1S 0.86504 27 12 C 1S 1.08237 28 1PX 1.03798 29 1PY 1.00227 30 1PZ 1.13446 31 13 H 1S 0.86504 32 14 H 1S 0.85622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166897 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166905 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.130147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257073 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856222 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865043 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856220 Mulliken charges: 1 1 C -0.130149 2 H 0.133945 3 C -0.166897 4 H 0.141444 5 C -0.166905 6 H 0.141444 7 C -0.130147 8 H 0.133945 9 C -0.257073 10 H 0.143778 11 H 0.134957 12 C -0.257078 13 H 0.134955 14 H 0.143780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003796 3 C -0.025453 5 C -0.025461 7 C 0.003798 9 C 0.021662 12 C 0.021657 APT charges: 1 1 C -0.114423 2 H 0.156620 3 C -0.193143 4 H 0.161460 5 C -0.193159 6 H 0.161460 7 C -0.114413 8 H 0.156617 9 C -0.292200 10 H 0.141414 11 H 0.140279 12 C -0.292204 13 H 0.140277 14 H 0.141415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042197 3 C -0.031682 5 C -0.031699 7 C 0.042204 9 C -0.010507 12 C -0.010511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= 0.0001 Z= 0.0001 Tot= 0.7504 N-N= 1.329106476045D+02 E-N=-2.262859088134D+02 KE=-1.967724177265D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075147 -1.083063 2 O -0.950913 -0.960652 3 O -0.947153 -0.948090 4 O -0.796334 -0.790570 5 O -0.758343 -0.750705 6 O -0.632437 -0.618341 7 O -0.606652 -0.625503 8 O -0.556766 -0.567592 9 O -0.531733 -0.461636 10 O -0.512112 -0.499112 11 O -0.486482 -0.475838 12 O -0.464954 -0.475978 13 O -0.429321 -0.414623 14 O -0.413623 -0.410148 15 O -0.411965 -0.412554 16 O -0.324091 -0.344217 17 V 0.021342 -0.265261 18 V 0.079945 -0.225134 19 V 0.146748 -0.177314 20 V 0.154977 -0.185517 21 V 0.170058 -0.184983 22 V 0.180744 -0.164199 23 V 0.201132 -0.229371 24 V 0.210974 -0.180648 25 V 0.212589 -0.222993 26 V 0.221168 -0.228051 27 V 0.224209 -0.209763 28 V 0.229493 -0.228379 29 V 0.232620 -0.218969 30 V 0.236214 -0.211593 31 V 0.241561 -0.159638 32 V 0.241750 -0.195350 Total kinetic energy from orbitals=-1.967724177265D+01 Exact polarizability: 58.333 0.000 57.148 0.000 -0.105 20.315 Approx polarizability: 45.761 0.000 38.550 0.000 -0.674 13.666 Leave Link 601 at Thu Nov 02 15:20:10 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Nov 02 15:20:10 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 02 15:20:10 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Nov 02 15:20:11 2017, MaxMem= 805306368 cpu: 1.0 (Enter C:\G09W\l716.exe) Dipole =-2.95229274D-01 5.24926819D-05 2.52963945D-05 Polarizability= 5.83333166D+01 1.40370411D-04 5.71477161D+01 2.17801173D-04-1.05056383D-01 2.03153772D+01 HyperPolar = 6.29175858D+01-1.38896489D-02-3.20527097D+01 1.16484520D-02 6.75136583D-04 4.60168973D+00 -2.85003858D-03-7.47710249D+00 6.05161799D-04 -7.98806586D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.3172 -0.0509 -0.0194 1.3396 2.1913 2.9511 Low frequencies --- 120.2362 268.2557 437.7759 Diagonal vibrational polarizability: 2.9414683 1.9999707 7.3819083 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 -- 120.2362 268.2557 437.7759 Red. masses -- 1.7159 2.1102 1.9537 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4871 0.3588 0.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 -0.01 -0.12 2 1 -0.05 0.02 0.17 -0.04 0.04 0.49 0.03 -0.02 -0.21 3 6 -0.02 0.01 0.08 0.01 -0.01 -0.12 -0.01 0.02 0.17 4 1 -0.03 0.03 0.23 0.03 0.00 -0.18 -0.04 0.08 0.55 5 6 -0.02 -0.01 -0.08 -0.01 -0.01 -0.12 -0.01 -0.02 -0.17 6 1 -0.03 -0.03 -0.23 -0.03 0.00 -0.18 -0.04 -0.08 -0.55 7 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 0.01 0.12 8 1 -0.05 -0.02 -0.17 0.04 0.04 0.49 0.03 0.02 0.21 9 6 0.03 -0.04 0.14 -0.03 0.00 -0.05 0.00 0.01 0.00 10 1 0.28 -0.25 0.22 -0.29 0.03 -0.12 -0.21 0.04 -0.07 11 1 -0.12 0.04 0.42 0.10 0.00 -0.26 0.12 0.01 -0.18 12 6 0.03 0.04 -0.14 0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 -0.12 -0.04 -0.42 -0.10 0.00 -0.26 0.12 -0.01 0.18 14 1 0.28 0.25 -0.22 0.29 0.03 -0.12 -0.21 -0.04 0.07 4 5 6 A A A Frequencies -- 493.9507 550.5427 711.6211 Red. masses -- 3.7292 5.9379 1.3247 Frc consts -- 0.5361 1.0604 0.3952 IR Inten -- 7.3113 0.5002 88.5516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.03 0.00 0.37 -0.01 0.03 0.03 -0.01 2 1 0.05 0.06 0.26 -0.06 0.36 0.12 -0.08 0.07 0.36 3 6 -0.15 0.14 -0.02 0.22 0.03 0.01 0.07 -0.05 -0.02 4 1 -0.20 0.06 0.10 0.09 -0.19 0.07 0.06 0.01 0.26 5 6 0.15 0.14 -0.02 0.22 -0.03 -0.01 -0.07 -0.05 -0.02 6 1 0.20 0.06 0.10 0.09 0.19 -0.07 -0.06 0.01 0.26 7 6 0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 0.03 -0.01 8 1 -0.05 0.06 0.26 -0.06 -0.36 -0.12 0.08 0.07 0.36 9 6 0.17 -0.17 -0.06 -0.19 -0.05 0.04 -0.01 0.03 -0.06 10 1 0.34 -0.31 0.02 -0.23 -0.01 0.02 0.30 -0.19 0.07 11 1 0.13 -0.05 0.12 -0.05 0.15 0.02 -0.19 0.10 0.30 12 6 -0.17 -0.17 -0.06 -0.19 0.05 -0.04 0.01 0.03 -0.06 13 1 -0.13 -0.05 0.12 -0.05 -0.15 -0.02 0.19 0.10 0.30 14 1 -0.34 -0.31 0.02 -0.23 0.01 -0.02 -0.30 -0.19 0.07 7 8 9 A A A Frequencies -- 794.9440 824.6475 897.4802 Red. masses -- 1.4096 1.2475 3.1172 Frc consts -- 0.5248 0.4998 1.4793 IR Inten -- 37.9063 1.2187 2.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 2 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 3 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 4 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 5 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 6 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 7 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 8 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 9 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 10 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 11 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 12 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 13 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 14 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 10 11 12 A A A Frequencies -- 949.3683 952.7392 977.6394 Red. masses -- 1.3630 1.6766 2.3259 Frc consts -- 0.7238 0.8967 1.3098 IR Inten -- 0.9266 1.0261 6.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 2 1 -0.03 0.04 0.50 -0.12 0.04 0.03 0.26 -0.05 0.29 3 6 -0.02 0.01 0.08 -0.03 0.02 0.12 0.03 0.01 0.10 4 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 0.13 0.05 -0.39 5 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 6 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 0.13 -0.05 0.39 7 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 8 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 0.26 0.05 -0.29 9 6 0.00 0.00 0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 10 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 11 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 12 6 0.00 0.00 0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 13 1 0.03 -0.09 -0.04 0.19 0.09 0.19 -0.12 -0.24 -0.17 14 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.0923 1045.0739 1076.0770 Red. masses -- 2.1961 1.7773 2.4790 Frc consts -- 1.3836 1.1437 1.6913 IR Inten -- 1.4476 13.8614 1.8400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 0.11 -0.02 2 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 0.56 0.10 0.08 3 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 -0.12 0.18 -0.04 4 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 -0.08 0.23 -0.01 5 6 -0.01 0.00 -0.05 0.05 -0.02 -0.01 -0.12 -0.18 0.04 6 1 -0.05 0.11 0.08 0.22 -0.35 0.02 -0.08 -0.23 0.01 7 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 -0.11 0.02 8 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 0.56 -0.10 -0.08 9 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 0.06 0.04 -0.01 10 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 0.15 0.05 0.02 11 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 0.09 0.08 -0.01 12 6 0.04 0.06 0.16 0.13 -0.03 0.01 0.06 -0.04 0.01 13 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 0.09 -0.08 0.01 14 1 0.40 0.09 0.01 0.10 -0.08 0.01 0.15 -0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1801 1147.0211 1174.0539 Red. masses -- 1.1551 1.1383 1.2088 Frc consts -- 0.8724 0.8824 0.9817 IR Inten -- 5.2634 2.0196 0.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 0.00 -0.02 0.04 -0.01 0.00 2 1 0.04 -0.03 -0.11 0.09 0.00 0.01 -0.09 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 -0.01 4 1 0.05 0.08 -0.02 -0.05 -0.13 0.01 0.28 0.57 -0.03 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.01 6 1 -0.05 0.08 -0.02 -0.05 0.13 -0.01 0.28 -0.57 0.03 7 6 0.00 -0.02 0.06 -0.01 0.00 0.02 0.04 0.01 0.00 8 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 -0.09 -0.01 0.00 9 6 0.02 0.00 -0.05 0.00 0.04 0.06 -0.04 -0.07 0.00 10 1 0.34 0.48 -0.01 0.11 0.45 0.03 -0.05 0.03 -0.01 11 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 -0.14 -0.22 0.01 12 6 -0.02 0.00 -0.05 0.00 -0.04 -0.06 -0.04 0.07 0.00 13 1 0.21 -0.29 0.02 -0.24 0.44 0.04 -0.14 0.22 -0.01 14 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 -0.05 -0.03 0.01 19 20 21 A A A Frequencies -- 1202.5914 1210.6607 1262.4059 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9060 1.0474 IR Inten -- 1.1069 3.4196 16.8614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 2 1 0.57 -0.01 0.05 -0.32 0.02 -0.02 0.04 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 4 1 -0.16 -0.33 0.03 0.06 0.14 -0.01 -0.01 -0.02 0.00 5 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.16 -0.33 0.03 0.06 -0.14 0.01 0.01 -0.02 0.00 7 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 8 1 -0.57 -0.01 0.05 -0.32 -0.02 0.02 -0.04 -0.01 0.00 9 6 0.00 0.01 -0.01 0.00 0.03 0.02 -0.06 0.03 0.02 10 1 0.03 0.10 -0.01 0.28 0.39 0.05 0.43 -0.21 0.16 11 1 0.05 0.14 0.04 0.21 0.30 -0.02 0.20 -0.10 -0.43 12 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.06 0.03 0.02 13 1 -0.05 0.14 0.04 0.21 -0.30 0.02 -0.20 -0.10 -0.43 14 1 -0.03 0.10 -0.01 0.28 -0.39 -0.05 -0.43 -0.21 0.16 22 23 24 A A A Frequencies -- 1266.2991 1301.6241 1311.5548 Red. masses -- 1.1002 2.5167 1.2959 Frc consts -- 1.0395 2.5122 1.3134 IR Inten -- 35.8681 11.1594 0.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 -0.01 2 1 0.00 0.00 0.00 -0.41 0.06 -0.06 0.40 0.00 0.05 3 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.01 4 1 -0.02 -0.03 0.00 0.12 0.24 -0.03 0.21 0.41 -0.03 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 0.01 6 1 -0.02 0.03 0.00 0.12 -0.24 0.03 -0.20 0.41 -0.03 7 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 -0.01 8 1 0.00 0.00 0.00 -0.41 -0.06 0.06 -0.40 0.00 0.05 9 6 0.05 -0.03 -0.02 0.10 0.23 0.00 0.01 0.04 0.01 10 1 -0.36 0.30 -0.14 -0.21 -0.27 -0.03 -0.11 -0.18 -0.01 11 1 -0.16 0.19 0.44 -0.19 -0.17 0.08 -0.14 -0.21 -0.01 12 6 0.05 0.03 0.02 0.10 -0.23 0.00 -0.01 0.04 0.01 13 1 -0.16 -0.19 -0.44 -0.19 0.17 -0.08 0.14 -0.21 -0.01 14 1 -0.36 -0.30 0.14 -0.21 0.27 0.03 0.11 -0.18 -0.01 25 26 27 A A A Frequencies -- 1353.4356 1376.3703 1755.2657 Red. masses -- 1.9345 2.4284 9.2176 Frc consts -- 2.0878 2.7104 16.7323 IR Inten -- 16.8123 1.5720 4.8034 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 0.14 -0.04 0.02 0.39 0.18 0.02 2 1 -0.04 -0.03 0.01 -0.52 0.01 -0.06 0.00 0.18 -0.03 3 6 0.02 0.04 0.00 -0.02 0.20 -0.02 -0.31 -0.30 0.00 4 1 -0.13 -0.26 0.02 -0.23 -0.29 0.02 -0.22 -0.04 -0.02 5 6 -0.02 0.04 0.00 -0.02 -0.20 0.02 -0.31 0.30 0.00 6 1 0.13 -0.26 0.02 -0.23 0.29 -0.02 -0.22 0.04 0.02 7 6 -0.08 -0.06 0.01 0.14 0.04 -0.02 0.39 -0.18 -0.02 8 1 0.04 -0.03 0.01 -0.52 -0.01 0.06 0.00 -0.18 0.03 9 6 0.14 0.11 0.00 -0.04 0.00 0.01 -0.04 0.00 0.01 10 1 -0.14 -0.31 -0.01 -0.06 -0.07 -0.01 -0.06 -0.05 -0.04 11 1 -0.20 -0.45 -0.09 -0.08 -0.10 0.00 -0.10 -0.14 0.06 12 6 -0.14 0.11 0.00 -0.04 0.00 -0.01 -0.04 0.00 -0.01 13 1 0.20 -0.45 -0.09 -0.08 0.10 0.00 -0.10 0.14 -0.06 14 1 0.14 -0.31 -0.01 -0.06 0.07 0.01 -0.06 0.05 0.04 28 29 30 A A A Frequencies -- 1776.7783 2657.4074 2675.8796 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8096 4.4834 4.5904 IR Inten -- 3.3392 1.7768 78.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.19 -0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 -0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.19 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 10 1 0.05 0.05 0.03 -0.15 0.07 0.53 0.15 -0.07 -0.49 11 1 0.08 0.09 -0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 12 6 -0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 13 1 -0.08 0.09 -0.07 0.32 0.21 -0.20 0.36 0.23 -0.22 14 1 -0.05 0.05 0.03 -0.16 -0.07 -0.53 -0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0408 2738.0458 2748.4087 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6436 4.6193 4.7585 IR Inten -- 16.5911 55.0552 79.8116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 2 1 0.00 -0.06 0.00 0.00 -0.08 0.01 0.02 0.56 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 4 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.06 7 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 8 1 0.00 -0.06 0.01 0.00 0.08 -0.01 -0.02 0.57 -0.06 9 6 0.03 -0.03 -0.01 -0.04 0.02 0.01 0.00 0.00 0.00 10 1 -0.11 0.04 0.46 0.10 -0.04 -0.42 0.00 0.00 0.02 11 1 -0.37 0.24 -0.27 0.39 -0.25 0.28 -0.04 0.03 -0.03 12 6 -0.03 -0.03 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 13 1 0.37 0.24 -0.27 0.39 0.26 -0.29 0.04 0.02 -0.03 14 1 0.11 0.04 0.46 0.10 0.04 0.42 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2751.9764 2759.9751 2769.1786 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0591 93.2262 68.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 1 0.03 0.61 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 3 6 -0.03 0.01 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 4 1 0.32 -0.16 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 5 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 6 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 7 6 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 8 1 0.02 -0.60 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 11 1 0.04 -0.02 0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.02 -0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 14 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03689 360.32316 682.01169 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08325 5.00867 2.64620 Zero-point vibrational energy 300517.5 (Joules/Mol) 71.82540 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.99 385.96 629.86 710.68 792.11 (Kelvin) 1023.86 1143.75 1186.48 1291.27 1365.93 1370.78 1406.60 1487.83 1503.63 1548.23 1628.95 1650.31 1689.20 1730.26 1741.87 1816.32 1821.92 1872.74 1887.03 1947.29 1980.29 2525.43 2556.38 3823.41 3849.99 3937.99 3939.43 3954.34 3959.48 3970.98 3984.23 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.544 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332419D-39 -39.478314 -90.902178 Total V=0 0.147913D+14 13.170006 30.325059 Vib (Bot) 0.111651D-51 -51.952139 -119.624221 Vib (Bot) 1 0.169954D+01 0.230332 0.530359 Vib (Bot) 2 0.721077D+00 -0.142019 -0.327010 Vib (Bot) 3 0.395583D+00 -0.402762 -0.927394 Vib (Bot) 4 0.334514D+00 -0.475586 -1.095076 Vib (Bot) 5 0.284902D+00 -0.545304 -1.255610 Vib (V=0) 0.496799D+01 0.696181 1.603016 Vib (V=0) 1 0.227156D+01 0.356325 0.820469 Vib (V=0) 2 0.137747D+01 0.139082 0.320248 Vib (V=0) 3 0.113756D+01 0.055975 0.128888 Vib (V=0) 4 0.110158D+01 0.042016 0.096746 Vib (V=0) 5 0.107547D+01 0.031600 0.072761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105737D+06 5.024225 11.568706 EX2_hexadieneOPTPM6(2) IR Spectrum 222222 22 11 11 111111 111 111 777777 66 77 33 332222 111 000 999 8 87 7 5 4 4 2 1 665433 75 75 75 106610 743 743 754 9 29 1 5 9 3 6 2 902887 67 75 63 226213 472 654 839 7 55 2 1 4 8 8 0 XXXXXX XX XX XX XXXXXX XXX XXX XXX X XX X X X X X X XXXXXX X X XXX X X X X XXXXXX X X XX X X X XXXXXX X X XX X X XXXXX X X X X XXXXX X X X X XXXXX X X X X XXXXX X X X X XXXXX X X XXXXX X X XXXXX X X XXXXX X X XXXX X X XXXX X X XXXX X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014254 -0.000004321 -0.000008043 2 1 -0.000005003 0.000001912 0.000000272 3 6 -0.000011862 0.000002414 0.000009482 4 1 0.000000346 -0.000006839 0.000001008 5 6 0.000006421 0.000002588 -0.000005976 6 1 -0.000002034 0.000000226 -0.000000288 7 6 -0.000000762 -0.000017157 -0.000005086 8 1 -0.000002108 -0.000002435 0.000005187 9 6 -0.000011328 0.000003893 -0.000002613 10 1 0.000003291 0.000005249 0.000006876 11 1 -0.000003518 0.000004386 -0.000001175 12 6 0.000012440 0.000004651 0.000009907 13 1 0.000002601 0.000001091 -0.000000072 14 1 -0.000002738 0.000004342 -0.000009480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017157 RMS 0.000006387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Nov 02 15:20:11 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000015401 RMS 0.000004049 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 --- 0.00096 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03562 Eigenvalues --- 0.03939 0.07338 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24753 0.25233 0.25329 Eigenvalues --- 0.25399 0.26479 0.27524 0.27750 0.28134 Eigenvalues --- 0.34108 0.37317 0.39321 0.42064 0.67513 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 82.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029232 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.00D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00000 0.00000 0.00002 0.00002 2.05388 R2 2.53655 -0.00001 0.00000 0.00000 0.00000 2.53654 R3 2.83803 -0.00001 0.00000 -0.00001 -0.00001 2.83801 R4 2.05450 -0.00001 0.00000 -0.00003 -0.00003 2.05447 R5 2.76786 0.00001 0.00000 0.00003 0.00003 2.76790 R6 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R7 2.53653 0.00000 0.00000 0.00001 0.00001 2.53654 R8 2.05390 0.00000 0.00000 -0.00002 -0.00002 2.05388 R9 2.83803 -0.00002 0.00000 -0.00002 -0.00002 2.83801 R10 2.10150 -0.00001 0.00000 -0.00003 -0.00003 2.10148 R11 2.09251 -0.00001 0.00000 -0.00002 -0.00002 2.09249 R12 2.91138 -0.00001 0.00000 -0.00005 -0.00005 2.91133 R13 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R14 2.10152 -0.00001 0.00000 -0.00004 -0.00004 2.10148 A1 2.13626 0.00000 0.00000 -0.00002 -0.00002 2.13625 A2 2.01877 0.00000 0.00000 0.00005 0.00005 2.01882 A3 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A4 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A5 2.10503 0.00000 0.00000 -0.00003 -0.00003 2.10500 A6 2.04183 0.00001 0.00000 0.00004 0.00004 2.04187 A7 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A8 2.10502 0.00000 0.00000 -0.00002 -0.00002 2.10500 A9 2.13628 0.00000 0.00000 0.00003 0.00003 2.13631 A10 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A11 2.12773 0.00000 0.00000 -0.00005 -0.00005 2.12768 A12 2.01879 0.00000 0.00000 0.00003 0.00003 2.01882 A13 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A14 1.92573 0.00000 0.00000 0.00003 0.00003 1.92577 A15 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A16 1.84831 0.00000 0.00000 0.00002 0.00002 1.84832 A17 1.91219 0.00000 0.00000 0.00005 0.00005 1.91224 A18 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A19 1.97871 0.00000 0.00000 -0.00009 -0.00009 1.97862 A20 1.92572 0.00000 0.00000 0.00005 0.00005 1.92577 A21 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A22 1.90964 0.00000 0.00000 0.00000 0.00000 1.90965 A23 1.91220 0.00000 0.00000 0.00004 0.00004 1.91224 A24 1.84831 0.00000 0.00000 0.00002 0.00002 1.84832 D1 -0.00859 0.00000 0.00000 0.00001 0.00001 -0.00858 D2 3.13555 0.00000 0.00000 0.00004 0.00004 3.13560 D3 -3.11694 0.00000 0.00000 0.00008 0.00008 -3.11686 D4 0.02721 0.00000 0.00000 0.00011 0.00011 0.02732 D5 2.76450 0.00000 0.00000 -0.00039 -0.00039 2.76410 D6 0.61571 0.00000 0.00000 -0.00037 -0.00037 0.61534 D7 -1.39673 0.00000 0.00000 -0.00041 -0.00041 -1.39714 D8 -0.40824 0.00000 0.00000 -0.00046 -0.00046 -0.40870 D9 -2.55703 0.00000 0.00000 -0.00043 -0.00043 -2.55746 D10 1.71372 0.00000 0.00000 -0.00048 -0.00048 1.71324 D11 -2.95331 0.00000 0.00000 0.00012 0.00012 -2.95318 D12 0.18589 0.00000 0.00000 0.00007 0.00007 0.18596 D13 0.19070 0.00000 0.00000 0.00016 0.00016 0.19086 D14 -2.95328 0.00000 0.00000 0.00010 0.00010 -2.95318 D15 3.13541 0.00000 0.00000 0.00018 0.00018 3.13560 D16 0.02719 0.00000 0.00000 0.00013 0.00013 0.02732 D17 -0.00871 0.00000 0.00000 0.00013 0.00013 -0.00858 D18 -3.11693 0.00000 0.00000 0.00008 0.00008 -3.11686 D19 1.71374 0.00000 0.00000 -0.00050 -0.00050 1.71324 D20 -2.55699 0.00000 0.00000 -0.00047 -0.00047 -2.55746 D21 -0.40822 0.00000 0.00000 -0.00048 -0.00048 -0.40870 D22 -1.39660 0.00000 0.00000 -0.00054 -0.00054 -1.39714 D23 0.61586 0.00000 0.00000 -0.00052 -0.00052 0.61534 D24 2.76463 0.00000 0.00000 -0.00053 -0.00053 2.76410 D25 0.56921 0.00000 0.00000 0.00061 0.00061 0.56983 D26 2.72683 0.00000 0.00000 0.00061 0.00061 2.72744 D27 -1.53719 0.00000 0.00000 0.00065 0.00065 -1.53653 D28 -1.53720 0.00000 0.00000 0.00067 0.00067 -1.53653 D29 0.62041 0.00000 0.00000 0.00067 0.00067 0.62108 D30 2.63958 0.00000 0.00000 0.00071 0.00071 2.64029 D31 2.72682 0.00000 0.00000 0.00061 0.00061 2.72744 D32 -1.39875 0.00000 0.00000 0.00061 0.00061 -1.39813 D33 0.62042 0.00000 0.00000 0.00065 0.00065 0.62108 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.026927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4647 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3989 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.6671 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.9088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4022 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6091 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.9885 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.9913 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.6086 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.3999 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.3965 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.9098 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.6684 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.9781 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.3364 -DE/DX = 0.0 ! ! A15 A(7,9,12) 113.3709 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9001 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5606 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4138 -DE/DX = 0.0 ! ! A19 A(1,12,9) 113.3716 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.3356 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.9767 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4145 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5612 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9003 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4924 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6538 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -178.5874 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.5588 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 158.3941 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 35.2776 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -80.0266 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -23.3905 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -146.507 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 98.1889 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.212 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 10.6507 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 10.9266 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -169.2107 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.6459 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.5577 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.499 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -178.5872 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 98.1901 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -146.5047 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -23.3891 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -80.019 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 35.2862 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 158.4017 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 32.6135 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 156.2356 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -88.0744 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -88.0754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5467 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 151.2368 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 156.2355 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -80.1424 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.5477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 02 15:20:11 2017, MaxMem= 805306368 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H8|SB6014|02-Nov-2017|0 ||#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX2_h exadieneOPTPM6(2)||0,1|C,0.5662260816,0.1649199968,0.4665512795|H,-0.4 986824775,0.0465001431,0.6487928754|C,1.1361903515,1.3671454042,0.2890 257141|H,0.5644805783,2.2916583066,0.3094548692|C,2.5772395801,1.48182 76542,0.0533494563|H,3.0064758494,2.4797384954,0.0969592175|C,3.317172 1223,0.3910879024,-0.2005937693|H,4.3869947398,0.4431916193,-0.3851701 769|C,2.7077126748,-0.9786549094,-0.2890903436|H,2.5505916928,-1.21562 62406,-1.3641966452|H,3.4167726012,-1.7405062415,0.0889978384|C,1.3712 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:20:11 2017.