Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6300. 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 25-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69298 2.94038 1.11559 C -1.30566 2.33746 0. H -2.28658 3.8644 1.1156 H -1.4462 2.55619 2.11443 H -1.55243 2.72165 -0.99884 C -0.47333 1.04177 -0.00003 C -0.08602 0.4388 1.11553 H -0.22656 0.65762 -0.99889 H 0.50759 -0.48522 1.11552 H -0.33279 0.82295 2.11439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9996 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -0.0008 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.0002 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0016 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692980 2.940377 1.115586 2 6 0 -1.305663 2.337461 0.000000 3 1 0 -2.286581 3.864405 1.115605 4 1 0 -1.446205 2.556194 2.114429 5 1 0 -1.552435 2.721646 -0.998843 6 6 0 -0.473332 1.041766 -0.000027 7 6 0 -0.086015 0.438804 1.115534 8 1 0 -0.226560 0.657622 -0.998886 9 1 0 0.507586 -0.485223 1.115515 10 1 0 -0.332791 0.822946 2.114393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 2.973247 2.517311 4.071514 2.707627 3.439817 8 H 3.439817 2.232508 4.358693 3.845105 2.453189 9 H 4.071514 3.535505 5.169781 3.750379 4.358693 10 H 2.707627 2.776850 3.750379 2.060058 3.845105 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.486624 -0.520601 2 6 0 0.000000 -0.770000 0.594972 3 1 0 -0.000019 -2.584890 -0.520601 4 1 0 -0.000003 -1.030029 -1.519452 5 1 0 0.000007 -1.226595 1.593823 6 6 0 0.000000 0.770000 0.594972 7 6 0 0.000000 1.486624 -0.520601 8 1 0 -0.000007 1.226595 1.593823 9 1 0 0.000019 2.584890 -0.520601 10 1 0 0.000003 1.030029 -1.519452 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9706369 5.8826683 4.5441243 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 -2.809311698736 -0.983793033729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 -1.455089129860 1.124334894852 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 H3 Shell 3 S 6 bf 9 - 9 -0.000035905153 -4.884734659929 -0.983793033967 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 H4 Shell 4 S 6 bf 10 - 10 -0.000005673663 -1.946473058501 -2.871347813389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.000013215026 -2.317927746522 3.011889674595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.455089129860 1.124334894852 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 C7 Shell 7 SP 6 bf 16 - 19 0.000000000000 2.809311698736 -0.983793033729 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 -0.000013215026 2.317927746522 3.011889674595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.000035905153 4.884734659929 -0.983793033967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.000005673663 1.946473058501 -2.871347813389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4338918259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=4.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.510448867863E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.02349 -0.93489 -0.79274 -0.67213 -0.61640 Alpha occ. eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 Alpha occ. eigenvalues -- -0.35672 Alpha virt. eigenvalues -- 0.01824 0.07206 0.14683 0.19110 0.21060 Alpha virt. eigenvalues -- 0.21548 0.21807 0.22508 0.22921 0.23235 Alpha virt. eigenvalues -- 0.24412 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02349 -0.93489 -0.79274 -0.67213 -0.61640 1 1 C 1S 0.38938 0.47207 0.34574 -0.24961 -0.06359 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.11056 0.01949 -0.08707 0.11972 0.37883 4 1PZ 0.11186 0.11664 -0.15985 0.32163 -0.13631 5 2 C 1S 0.48851 0.34015 -0.31244 0.30770 0.01293 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.03921 -0.21400 -0.19936 -0.15194 0.32158 8 1PZ -0.11163 -0.11562 -0.24822 0.15613 -0.27073 9 3 H 1S 0.12773 0.20538 0.20791 -0.19855 -0.27249 10 4 H 1S 0.16091 0.15783 0.23252 -0.25348 0.15484 11 5 H 1S 0.16969 0.14563 -0.22598 0.27222 -0.24240 12 6 C 1S 0.48851 -0.34015 -0.31244 -0.30770 0.01293 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY -0.03921 -0.21400 0.19936 -0.15194 -0.32158 15 1PZ -0.11163 0.11562 -0.24822 -0.15613 -0.27073 16 7 C 1S 0.38938 -0.47207 0.34574 0.24961 -0.06359 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY -0.11056 0.01949 0.08707 0.11972 -0.37883 19 1PZ 0.11186 -0.11664 -0.15985 -0.32163 -0.13631 20 8 H 1S 0.16969 -0.14563 -0.22598 -0.27222 -0.24240 21 9 H 1S 0.12773 -0.20538 0.20791 0.19855 -0.27249 22 10 H 1S 0.16091 -0.15783 0.23252 0.25348 0.15484 6 7 8 9 10 O O O O O Eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 1 1 C 1S -0.01771 0.03661 0.01720 0.00041 0.00000 2 1PX 0.00000 0.00001 -0.00001 -0.00001 0.44971 3 1PY 0.09690 0.48675 -0.16281 -0.32064 -0.00001 4 1PZ 0.44506 0.02034 0.39840 0.08528 0.00001 5 2 C 1S 0.00164 0.04516 -0.08295 0.06038 0.00000 6 1PX 0.00000 0.00000 -0.00001 -0.00001 0.54567 7 1PY -0.26164 0.02374 -0.01158 0.45241 0.00000 8 1PZ -0.33752 -0.31187 -0.32933 -0.13099 -0.00001 9 3 H 1S -0.08500 -0.33198 0.13427 0.27022 0.00000 10 4 H 1S -0.28325 0.12678 -0.30669 -0.19721 -0.00001 11 5 H 1S -0.14960 -0.18753 -0.29481 -0.22919 -0.00001 12 6 C 1S 0.00164 -0.04516 0.08295 0.06038 0.00000 13 1PX 0.00000 0.00000 -0.00001 0.00001 0.54567 14 1PY 0.26164 0.02374 -0.01158 -0.45241 0.00000 15 1PZ -0.33752 0.31187 0.32933 -0.13099 0.00001 16 7 C 1S -0.01771 -0.03661 -0.01720 0.00041 0.00000 17 1PX 0.00000 0.00001 -0.00001 0.00001 0.44971 18 1PY -0.09690 0.48675 -0.16281 0.32064 -0.00001 19 1PZ 0.44506 -0.02034 -0.39840 0.08528 -0.00001 20 8 H 1S -0.14960 0.18753 0.29481 -0.22919 0.00001 21 9 H 1S -0.08500 0.33198 -0.13427 0.27022 0.00000 22 10 H 1S -0.28325 -0.12678 0.30669 -0.19721 0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35672 0.01824 0.07206 0.14683 0.19110 1 1 C 1S 0.00000 0.00000 0.00000 -0.02027 -0.02514 2 1PX 0.55830 0.54567 -0.43393 0.00000 0.00000 3 1PY -0.00001 -0.00001 0.00000 0.10759 0.04704 4 1PZ 0.00000 0.00000 0.00000 -0.00854 -0.32859 5 2 C 1S 0.00000 0.00000 0.00000 0.30003 -0.05348 6 1PX 0.43393 -0.44971 0.55830 0.00000 0.00000 7 1PY 0.00001 0.00000 0.00000 0.58943 0.01188 8 1PZ 0.00000 0.00000 0.00000 -0.01000 -0.36088 9 3 H 1S 0.00000 0.00000 0.00000 0.20782 0.08140 10 4 H 1S 0.00000 0.00000 0.00000 -0.08382 -0.31074 11 5 H 1S 0.00000 0.00000 0.00000 0.01331 0.39085 12 6 C 1S 0.00000 0.00000 0.00000 -0.30003 -0.05348 13 1PX -0.43393 -0.44971 -0.55830 0.00000 0.00000 14 1PY -0.00001 0.00000 0.00000 0.58943 -0.01188 15 1PZ 0.00000 0.00000 0.00000 0.01000 -0.36088 16 7 C 1S 0.00000 0.00000 0.00000 0.02027 -0.02514 17 1PX -0.55830 0.54567 0.43393 0.00000 0.00000 18 1PY 0.00001 -0.00001 0.00000 0.10759 -0.04704 19 1PZ 0.00000 0.00000 0.00000 0.00854 -0.32859 20 8 H 1S 0.00000 0.00000 0.00000 -0.01331 0.39085 21 9 H 1S 0.00000 0.00000 0.00000 -0.20782 0.08140 22 10 H 1S 0.00000 0.00000 0.00000 0.08382 -0.31074 16 17 18 19 20 V V V V V Eigenvalues -- 0.21060 0.21548 0.21807 0.22508 0.22921 1 1 C 1S 0.11022 0.02039 0.11475 0.43255 -0.25272 2 1PX 0.00000 0.00001 0.00000 0.00000 0.00001 3 1PY 0.18953 0.44806 0.18642 0.06874 0.34286 4 1PZ -0.09141 0.16120 0.43743 -0.13135 -0.08794 5 2 C 1S -0.31394 -0.23027 -0.30275 -0.03929 0.01852 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.03914 0.12556 0.14120 0.04311 -0.24685 8 1PZ -0.23051 0.17142 0.29320 0.24196 0.06381 9 3 H 1S 0.10060 0.40669 0.07658 -0.23088 0.47122 10 4 H 1S -0.27372 -0.07205 0.23675 -0.39501 -0.02277 11 5 H 1S 0.45311 0.06388 0.03557 -0.14012 -0.15143 12 6 C 1S 0.31394 -0.23027 0.30275 -0.03929 -0.01852 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.03914 -0.12556 0.14120 -0.04311 -0.24685 15 1PZ 0.23051 0.17142 -0.29320 0.24196 -0.06381 16 7 C 1S -0.11022 0.02039 -0.11475 0.43255 0.25272 17 1PX 0.00000 -0.00001 0.00000 0.00000 0.00001 18 1PY 0.18953 -0.44806 0.18642 -0.06874 0.34286 19 1PZ 0.09141 0.16120 -0.43743 -0.13135 0.08794 20 8 H 1S -0.45311 0.06388 -0.03557 -0.14012 0.15143 21 9 H 1S -0.10060 0.40669 -0.07658 -0.23088 -0.47122 22 10 H 1S 0.27372 -0.07205 -0.23675 -0.39501 0.02277 21 22 V V Eigenvalues -- 0.23235 0.24412 1 1 C 1S 0.19062 -0.35159 2 1PX 0.00000 0.00000 3 1PY -0.12957 -0.14850 4 1PZ 0.29461 0.12770 5 2 C 1S -0.32015 0.01108 6 1PX 0.00000 0.00000 7 1PY 0.25379 0.02425 8 1PZ -0.05816 -0.33654 9 3 H 1S -0.24626 0.09456 10 4 H 1S 0.13843 0.40272 11 5 H 1S 0.33165 0.23006 12 6 C 1S -0.32015 -0.01108 13 1PX 0.00000 0.00000 14 1PY -0.25379 0.02425 15 1PZ -0.05816 0.33654 16 7 C 1S 0.19062 0.35159 17 1PX 0.00000 0.00000 18 1PY 0.12957 -0.14850 19 1PZ 0.29461 -0.12770 20 8 H 1S 0.33165 -0.23006 21 9 H 1S -0.24626 -0.09456 22 10 H 1S 0.13843 -0.40272 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12461 2 1PX 0.00000 1.02789 3 1PY -0.03731 0.00000 1.10732 4 1PZ -0.05702 0.00000 -0.04751 1.07637 5 2 C 1S 0.33074 0.00000 0.29172 0.43043 1.11876 6 1PX 0.00000 0.97532 -0.00001 0.00000 0.00000 7 1PY -0.26343 0.00000 -0.07164 -0.32680 -0.01004 8 1PZ -0.43356 0.00000 -0.33149 -0.39624 0.06600 9 3 H 1S 0.55446 -0.00001 -0.81061 0.02050 -0.01454 10 4 H 1S 0.55055 0.00000 0.35273 -0.73177 0.00488 11 5 H 1S -0.01045 0.00000 -0.00452 -0.02942 0.57113 12 6 C 1S -0.00526 0.00000 -0.02409 0.00438 0.24155 13 1PX 0.00000 0.00626 0.00000 0.00000 0.00000 14 1PY 0.01372 0.00000 0.03595 0.01497 -0.46000 15 1PZ 0.00899 0.00000 -0.00451 0.00704 -0.02178 16 7 C 1S -0.02256 0.00000 -0.01465 0.01346 -0.00526 17 1PX 0.00000 -0.21893 0.00000 0.00000 0.00000 18 1PY 0.01465 0.00000 0.00526 -0.00923 0.02409 19 1PZ 0.01346 0.00000 0.00923 -0.02838 0.00438 20 8 H 1S 0.03411 0.00000 0.02691 0.03749 -0.02599 21 9 H 1S 0.00779 0.00000 0.00227 -0.00686 0.05491 22 10 H 1S 0.00198 0.00000 0.01524 -0.00086 -0.02253 6 7 8 9 10 6 1PX 0.97211 7 1PY 0.00000 0.97480 8 1PZ 0.00000 -0.03095 1.04384 9 3 H 1S 0.00000 -0.00560 0.01154 0.84775 10 4 H 1S 0.00000 0.01187 0.01495 -0.00608 0.84470 11 5 H 1S 0.00000 -0.32870 0.72906 -0.01988 0.09083 12 6 C 1S 0.00000 0.46000 -0.02178 0.05491 -0.02253 13 1PX 0.21893 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 -0.69650 0.02068 -0.08728 0.03332 15 1PZ 0.00000 -0.02068 0.06997 -0.00673 0.00040 16 7 C 1S 0.00000 -0.01372 0.00899 0.00779 0.00198 17 1PX 0.00626 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.03595 0.00451 -0.00227 -0.01524 19 1PZ 0.00000 -0.01497 0.00704 -0.00686 -0.00086 20 8 H 1S 0.00000 -0.03446 0.00411 -0.01401 0.00836 21 9 H 1S 0.00000 0.08728 -0.00673 0.00838 -0.00397 22 10 H 1S 0.00000 -0.03332 0.00040 -0.00397 0.04751 11 12 13 14 15 11 5 H 1S 0.86184 12 6 C 1S -0.02599 1.11876 13 1PX 0.00000 0.00000 0.97211 14 1PY 0.03446 0.01004 0.00000 0.97480 15 1PZ 0.00411 0.06600 0.00000 0.03095 1.04384 16 7 C 1S 0.03411 0.33074 0.00000 0.26343 -0.43356 17 1PX 0.00000 0.00000 0.97532 0.00000 0.00000 18 1PY -0.02691 -0.29172 -0.00001 -0.07164 0.33149 19 1PZ 0.03749 0.43043 0.00000 0.32680 -0.39624 20 8 H 1S -0.00771 0.57113 0.00000 0.32870 0.72906 21 9 H 1S -0.01401 -0.01454 0.00000 0.00560 0.01154 22 10 H 1S 0.00836 0.00488 0.00000 -0.01187 0.01495 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.00000 1.02789 18 1PY 0.03731 0.00000 1.10732 19 1PZ -0.05702 0.00000 0.04751 1.07637 20 8 H 1S -0.01045 0.00000 0.00452 -0.02942 0.86184 21 9 H 1S 0.55446 0.00001 0.81061 0.02050 -0.01988 22 10 H 1S 0.55055 0.00000 -0.35273 -0.73177 0.09083 21 22 21 9 H 1S 0.84775 22 10 H 1S -0.00608 0.84470 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12461 2 1PX 0.00000 1.02789 3 1PY 0.00000 0.00000 1.10732 4 1PZ 0.00000 0.00000 0.00000 1.07637 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11876 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97211 7 1PY 0.00000 0.97480 8 1PZ 0.00000 0.00000 1.04384 9 3 H 1S 0.00000 0.00000 0.00000 0.84775 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84470 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86184 12 6 C 1S 0.00000 1.11876 13 1PX 0.00000 0.00000 0.97211 14 1PY 0.00000 0.00000 0.00000 0.97480 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04384 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.00000 1.02789 18 1PY 0.00000 0.00000 1.10732 19 1PZ 0.00000 0.00000 0.00000 1.07637 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86184 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84775 22 10 H 1S 0.00000 0.84470 Gross orbital populations: 1 1 1 C 1S 1.12461 2 1PX 1.02789 3 1PY 1.10732 4 1PZ 1.07637 5 2 C 1S 1.11876 6 1PX 0.97211 7 1PY 0.97480 8 1PZ 1.04384 9 3 H 1S 0.84775 10 4 H 1S 0.84470 11 5 H 1S 0.86184 12 6 C 1S 1.11876 13 1PX 0.97211 14 1PY 0.97480 15 1PZ 1.04384 16 7 C 1S 1.12461 17 1PX 1.02789 18 1PY 1.10732 19 1PZ 1.07637 20 8 H 1S 0.86184 21 9 H 1S 0.84775 22 10 H 1S 0.84470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847749 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844695 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109518 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336194 0.000000 0.000000 0.000000 8 H 0.000000 0.861843 0.000000 0.000000 9 H 0.000000 0.000000 0.847749 0.000000 10 H 0.000000 0.000000 0.000000 0.844695 Mulliken charges: 1 1 C -0.336194 2 C -0.109518 3 H 0.152251 4 H 0.155305 5 H 0.138157 6 C -0.109518 7 C -0.336194 8 H 0.138157 9 H 0.152251 10 H 0.155305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028638 2 C 0.028638 6 C 0.028638 7 C -0.028638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0736 Tot= 0.0736 N-N= 7.043389182589D+01 E-N=-1.141453107693D+02 KE=-1.305412411832D+01 Symmetry A KE=-7.230152076154D+00 Symmetry B KE=-5.823972042169D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.023486 -1.004469 2 O -0.934895 -0.912443 3 O -0.792736 -0.783983 4 O -0.672134 -0.666055 5 O -0.616404 -0.582915 6 O -0.546129 -0.484223 7 O -0.520236 -0.487766 8 O -0.457821 -0.447138 9 O -0.431287 -0.421112 10 O -0.431283 -0.398583 11 O -0.356718 -0.338373 12 V 0.018238 -0.243774 13 V 0.072065 -0.207509 14 V 0.146830 -0.178568 15 V 0.191097 -0.203897 16 V 0.210599 -0.228115 17 V 0.215477 -0.165465 18 V 0.218073 -0.131950 19 V 0.225079 -0.215684 20 V 0.229208 -0.189494 21 V 0.232349 -0.180059 22 V 0.244121 -0.185066 Total kinetic energy from orbitals=-1.305412411832D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004635659 0.007212614 0.009431603 2 6 0.022777284 -0.035456173 -0.009339215 3 1 0.004980840 -0.007751837 0.001646283 4 1 -0.003084818 0.004802835 -0.006633135 5 1 0.002061052 -0.003209270 0.004893756 6 6 -0.022777284 0.035456557 -0.009337757 7 6 0.004635659 -0.007213002 0.009431307 8 1 -0.002061052 0.003209068 0.004893888 9 1 -0.004980840 0.007751769 0.001646602 10 1 0.003084818 -0.004802563 -0.006633333 ------------------------------------------------------------------- Cartesian Forces: Max 0.035456557 RMS 0.012188301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040888121 RMS 0.008268346 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.52439685D-03 EMin= 2.36824016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04022334 RMS(Int)= 0.00043721 Iteration 2 RMS(Cart)= 0.00055517 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.49D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R2 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R3 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 R4 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R5 2.91018 -0.04089 0.00000 -0.13969 -0.13969 2.77049 R6 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R7 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R8 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R9 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 A1 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A2 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A3 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 A4 2.14183 -0.00111 0.00000 -0.00252 -0.00252 2.13931 A5 2.14180 0.00519 0.00000 0.02282 0.02282 2.16461 A6 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A7 2.14180 0.00519 0.00000 0.02282 0.02282 2.16461 A8 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A9 2.14183 -0.00111 0.00000 -0.00252 -0.00252 2.13931 A10 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A11 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A12 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.040888 0.000450 NO RMS Force 0.008268 0.000300 NO Maximum Displacement 0.096969 0.001800 NO RMS Displacement 0.040205 0.001200 NO Predicted change in Energy=-3.859126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688358 2.933170 1.114289 2 6 0 -1.285689 2.306363 0.010702 3 1 0 -2.274228 3.845189 1.093418 4 1 0 -1.463888 2.583724 2.117100 5 1 0 -1.519478 2.670333 -0.988734 6 6 0 -0.493306 1.072864 0.010677 7 6 0 -0.090637 0.446012 1.114237 8 1 0 -0.259517 0.708936 -0.988775 9 1 0 0.495233 -0.466006 1.093329 10 1 0 -0.315107 0.795417 2.117063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331515 0.000000 3 H 1.084185 2.125433 0.000000 4 H 1.085417 2.132040 1.815453 0.000000 5 H 2.126102 1.089038 2.507049 3.107539 0.000000 6 C 2.471204 1.466081 3.468401 2.767986 2.145637 7 C 2.956124 2.471204 4.040162 2.731550 3.378118 8 H 3.378118 2.145637 4.269739 3.822538 2.331218 9 H 4.040162 3.468401 5.124092 3.766579 4.269739 10 H 2.731550 2.767986 3.766579 2.125498 3.822538 6 7 8 9 10 6 C 0.000000 7 C 1.331515 0.000000 8 H 1.089038 2.126102 0.000000 9 H 2.125433 1.084185 2.507049 0.000000 10 H 2.132040 1.085417 3.107539 1.815453 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.478062 -0.516169 2 6 0 0.000001 -0.733041 0.587405 3 1 0 -0.000001 -2.562046 -0.495279 4 1 0 0.000002 -1.062749 -1.518987 5 1 0 0.000007 -1.165609 1.586849 6 6 0 -0.000001 0.733041 0.587405 7 6 0 0.000001 1.478062 -0.516169 8 1 0 -0.000007 1.165609 1.586849 9 1 0 0.000001 2.562046 -0.495279 10 1 0 -0.000002 1.062749 -1.518987 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3103190 6.0470570 4.6597073 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9074277801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.473746886699E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003594037 0.005595084 0.003422629 2 6 0.001096808 -0.001706692 -0.001594841 3 1 0.000993691 -0.001546841 0.000705155 4 1 -0.000877117 0.001364988 -0.001681830 5 1 -0.002081666 0.003240023 -0.000850970 6 6 -0.001096808 0.001706758 -0.001594771 7 6 0.003594037 -0.005595225 0.003422399 8 1 0.002081666 -0.003239988 -0.000851103 9 1 -0.000993691 0.001546812 0.000705219 10 1 0.000877117 -0.001364919 -0.001681886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595225 RMS 0.002415084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008256333 RMS 0.002869784 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.67D-03 DEPred=-3.86D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8153D-01 Trust test= 9.51D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01773 0.01773 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15208 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16291 0.19795 0.22000 Eigenvalues --- 0.32210 0.33205 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39280 0.60320 0.60481 RFO step: Lambda=-8.29813159D-04 EMin= 2.36824016D-03 Quartic linear search produced a step of -0.06825. Iteration 1 RMS(Cart)= 0.03694472 RMS(Int)= 0.00029316 Iteration 2 RMS(Cart)= 0.00035439 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.36D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R2 2.04881 -0.00185 0.00182 -0.01010 -0.00829 2.04053 R3 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 R4 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R5 2.77049 0.00826 0.00953 0.00021 0.00975 2.78024 R6 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R7 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R8 2.04881 -0.00185 0.00182 -0.01010 -0.00829 2.04053 R9 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 A1 2.14535 0.00033 -0.00024 0.00262 0.00238 2.14773 A2 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A3 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 A4 2.13931 -0.00564 0.00017 -0.02942 -0.02925 2.11006 A5 2.16461 0.00471 -0.00156 0.02433 0.02277 2.18738 A6 1.97926 0.00093 0.00138 0.00510 0.00648 1.98574 A7 2.16461 0.00471 -0.00156 0.02433 0.02277 2.18738 A8 1.97926 0.00093 0.00138 0.00510 0.00648 1.98574 A9 2.13931 -0.00564 0.00017 -0.02942 -0.02925 2.11006 A10 2.14535 0.00033 -0.00024 0.00262 0.00238 2.14773 A11 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A12 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.008256 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.097175 0.001800 NO RMS Displacement 0.036879 0.001200 NO Predicted change in Energy=-4.322201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704861 2.958858 1.111906 2 6 0 -1.287082 2.308534 0.021302 3 1 0 -2.288007 3.866644 1.069118 4 1 0 -1.496928 2.635146 2.121813 5 1 0 -1.524857 2.678703 -0.977362 6 6 0 -0.491913 1.070693 0.021276 7 6 0 -0.074135 0.420324 1.111854 8 1 0 -0.254138 0.700565 -0.977403 9 1 0 0.509012 -0.487461 1.069028 10 1 0 -0.282067 0.743994 2.121774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336742 0.000000 3 H 1.079800 2.127787 0.000000 4 H 1.080712 2.136085 1.802931 0.000000 5 H 2.115639 1.091280 2.486299 3.099607 0.000000 6 C 2.495172 1.471239 3.484433 2.805321 2.156374 7 C 3.017188 2.495172 4.096362 2.819539 3.401425 8 H 3.401425 2.156374 4.283565 3.859051 2.351118 9 H 4.096362 3.484433 5.175090 3.857827 4.283565 10 H 2.819539 2.805321 3.857827 2.247742 3.859051 6 7 8 9 10 6 C 0.000000 7 C 1.336742 0.000000 8 H 1.091280 2.115639 0.000000 9 H 2.127787 1.079800 2.486299 0.000000 10 H 2.136085 1.080712 3.099607 1.802931 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.508594 -0.511047 2 6 0 0.000002 -0.735619 0.579544 3 1 0 0.000001 -2.587545 -0.468240 4 1 0 -0.000004 -1.123871 -1.520961 5 1 0 0.000005 -1.175559 1.578216 6 6 0 -0.000002 0.735619 0.579544 7 6 0 0.000002 1.508594 -0.511047 8 1 0 -0.000005 1.175559 1.578216 9 1 0 -0.000001 2.587545 -0.468240 10 1 0 0.000004 1.123871 -1.520961 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6767137 5.8469387 4.5580253 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6740408373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.80D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469543517295E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800699 -0.001245781 -0.001974539 2 6 0.000829277 -0.001291664 0.003142556 3 1 -0.000111592 0.000173597 -0.000109302 4 1 0.000052503 -0.000081950 -0.000131417 5 1 -0.000821926 0.001279615 -0.000927322 6 6 -0.000829277 0.001291535 0.003142609 7 6 -0.000800699 0.001245862 -0.001974488 8 1 0.000821926 -0.001279577 -0.000927375 9 1 0.000111592 -0.000173592 -0.000109310 10 1 -0.000052503 0.000081956 -0.000131414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142609 RMS 0.001199384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600623 RMS 0.000870397 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.20D-04 DEPred=-4.32D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.0983D-01 1.8177D-01 Trust test= 9.73D-01 RLast= 6.06D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01744 0.01744 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12067 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21011 0.22000 Eigenvalues --- 0.31691 0.33873 0.33875 0.33875 0.33875 Eigenvalues --- 0.34697 0.39330 0.60481 0.70661 RFO step: Lambda=-6.98775985D-05 EMin= 2.36824016D-03 Quartic linear search produced a step of -0.01903. Iteration 1 RMS(Cart)= 0.00422405 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R2 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R3 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 R4 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R5 2.78024 -0.00139 -0.00019 -0.00466 -0.00485 2.77539 R6 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R7 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R8 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R9 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 A1 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A2 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A3 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 A4 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A5 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A6 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A7 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A8 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A9 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A10 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A11 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A12 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.012047 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy=-3.517059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703623 2.956933 1.111204 2 6 0 -1.286388 2.307454 0.022015 3 1 0 -2.286686 3.864589 1.068383 4 1 0 -1.495744 2.633295 2.120472 5 1 0 -1.528949 2.685078 -0.975297 6 6 0 -0.492607 1.071772 0.021990 7 6 0 -0.075372 0.422249 1.111152 8 1 0 -0.250047 0.694190 -0.975338 9 1 0 0.507691 -0.485405 1.068293 10 1 0 -0.283251 0.745845 2.120433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335006 0.000000 3 H 1.079646 2.126064 0.000000 4 H 1.080082 2.133899 1.802378 0.000000 5 H 2.111375 1.093649 2.478314 3.096381 0.000000 6 C 2.491341 1.468672 3.480443 2.801475 2.161328 7 C 3.012611 2.491341 4.091631 2.815121 3.403902 8 H 3.403902 2.161328 4.286738 3.859525 2.366268 9 H 4.091631 3.480443 5.170202 3.853197 4.286738 10 H 2.815121 2.801475 3.853197 2.243347 3.859525 6 7 8 9 10 6 C 0.000000 7 C 1.335006 0.000000 8 H 1.093649 2.111375 0.000000 9 H 2.126064 1.079646 2.478314 0.000000 10 H 2.133899 1.080082 3.096381 1.802378 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.506305 -0.510341 2 6 0 0.000002 -0.734336 0.578835 3 1 0 0.000001 -2.585101 -0.467501 4 1 0 -0.000008 -1.121674 -1.519615 5 1 0 0.000008 -1.183134 1.576155 6 6 0 -0.000002 0.734336 0.578835 7 6 0 0.000002 1.506305 -0.510341 8 1 0 -0.000008 1.183134 1.576155 9 1 0 -0.000001 2.585101 -0.467501 10 1 0 0.000008 1.121674 -1.519615 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7273905 5.8611981 4.5691535 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7084245173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=5.72D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469168057012E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035802 -0.000055841 0.000052609 2 6 0.000298682 -0.000464891 0.000039582 3 1 -0.000213855 0.000332929 -0.000023098 4 1 0.000069401 -0.000108011 0.000345595 5 1 -0.000172200 0.000268088 -0.000414689 6 6 -0.000298682 0.000464889 0.000039601 7 6 -0.000035802 0.000055839 0.000052612 8 1 0.000172200 -0.000268071 -0.000414700 9 1 0.000213855 -0.000332928 -0.000023112 10 1 -0.000069401 0.000107997 0.000345600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464891 RMS 0.000242293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508920 RMS 0.000220094 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-05 DEPred=-3.52D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.0983D-01 5.5193D-02 Trust test= 1.07D+00 RLast= 1.84D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01732 0.01732 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11350 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20641 0.22000 Eigenvalues --- 0.30977 0.33077 0.33875 0.33875 0.33875 Eigenvalues --- 0.33893 0.39639 0.60481 0.77386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74288841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07290 -0.07290 Iteration 1 RMS(Cart)= 0.00131376 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R2 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R3 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 R4 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R5 2.77539 -0.00003 -0.00035 -0.00021 -0.00056 2.77483 R6 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R7 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R8 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R9 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 A1 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A2 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A3 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 A4 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A5 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A6 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A7 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A8 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A9 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A10 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A11 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A12 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.003020 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.527739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703253 2.956355 1.111360 2 6 0 -1.286308 2.307330 0.021403 3 1 0 -2.286662 3.864552 1.069152 4 1 0 -1.494959 2.632069 2.120918 5 1 0 -1.529972 2.686676 -0.976057 6 6 0 -0.492687 1.071897 0.021377 7 6 0 -0.075742 0.422827 1.111308 8 1 0 -0.249023 0.692592 -0.976098 9 1 0 0.507667 -0.485368 1.069063 10 1 0 -0.284036 0.747071 2.120879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.505619 -0.510649 2 6 0 0.000002 -0.734188 0.579295 3 1 0 0.000001 -2.585057 -0.468422 4 1 0 -0.000010 -1.120218 -1.520214 5 1 0 0.000010 -1.185032 1.576762 6 6 0 -0.000002 0.734188 0.579295 7 6 0 0.000002 1.505619 -0.510649 8 1 0 -0.000010 1.185032 1.576762 9 1 0 -0.000001 2.585057 -0.468422 10 1 0 0.000010 1.120218 -1.520214 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023012 5.8647899 4.5701144 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7016127444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.95D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142166746E-01 A.U. after 9 cycles NFock= 8 Conv=0.16D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024439 -0.000038046 -0.000060366 2 6 0.000002242 -0.000003437 0.000011784 3 1 -0.000025879 0.000040272 -0.000014275 4 1 0.000013365 -0.000020815 0.000048803 5 1 0.000004612 -0.000007170 0.000014053 6 6 -0.000002242 0.000003436 0.000011784 7 6 -0.000024439 0.000038049 -0.000060365 8 1 -0.000004612 0.000007169 0.000014054 9 1 0.000025879 -0.000040272 -0.000014276 10 1 -0.000013365 0.000020813 0.000048804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060366 RMS 0.000027813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054416 RMS 0.000021585 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.59D-06 DEPred=-2.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 8.0983D-01 1.3736D-02 Trust test= 1.02D+00 RLast= 4.58D-03 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01730 0.01730 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11323 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.20899 0.22000 Eigenvalues --- 0.30411 0.32386 0.33875 0.33875 0.33875 Eigenvalues --- 0.33884 0.39515 0.60481 0.79408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61927981D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02575 -0.02635 0.00060 Iteration 1 RMS(Cart)= 0.00008398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.39D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R2 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R3 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 R4 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R5 2.77483 -0.00003 -0.00001 -0.00005 -0.00006 2.77476 R6 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R7 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R8 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R9 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 A1 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A2 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A3 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 A4 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A5 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A6 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A7 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A8 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A9 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A10 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A12 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.309805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0806 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8159 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -0.0008 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 179.9993 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 179.9993 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0007 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703253 2.956355 1.111360 2 6 0 -1.286308 2.307330 0.021403 3 1 0 -2.286662 3.864552 1.069152 4 1 0 -1.494959 2.632069 2.120918 5 1 0 -1.529972 2.686676 -0.976057 6 6 0 -0.492687 1.071897 0.021377 7 6 0 -0.075742 0.422827 1.111308 8 1 0 -0.249023 0.692592 -0.976098 9 1 0 0.507667 -0.485368 1.069063 10 1 0 -0.284036 0.747071 2.120879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.505619 -0.510649 2 6 0 0.000002 -0.734188 0.579295 3 1 0 0.000001 -2.585057 -0.468422 4 1 0 -0.000010 -1.120218 -1.520214 5 1 0 0.000010 -1.185032 1.576762 6 6 0 -0.000002 0.734188 0.579295 7 6 0 0.000002 1.505619 -0.510649 8 1 0 -0.000010 1.185032 1.576762 9 1 0 -0.000001 2.585057 -0.468422 10 1 0 0.000010 1.120218 -1.520214 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023012 5.8647899 4.5701144 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 1 1 C 1S 0.37194 0.47545 0.36560 -0.23632 -0.05422 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.11229 0.02027 -0.09069 0.13515 0.36362 4 1PZ 0.10743 0.10576 -0.14006 0.32954 -0.13850 5 2 C 1S 0.50456 0.32703 -0.29125 0.30673 0.01058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.05708 -0.22294 -0.22193 -0.16551 0.30698 8 1PZ -0.09627 -0.10781 -0.24408 0.13903 -0.30646 9 3 H 1S 0.12406 0.21223 0.21792 -0.19469 -0.26268 10 4 H 1S 0.15112 0.16818 0.23399 -0.26251 0.14130 11 5 H 1S 0.17937 0.14404 -0.20640 0.26395 -0.26158 12 6 C 1S 0.50456 -0.32703 -0.29125 -0.30673 0.01058 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY -0.05708 -0.22294 0.22193 -0.16551 -0.30698 15 1PZ -0.09627 0.10781 -0.24408 -0.13903 -0.30646 16 7 C 1S 0.37194 -0.47545 0.36560 0.23632 -0.05422 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY -0.11229 0.02027 0.09069 0.13515 -0.36362 19 1PZ 0.10743 -0.10576 -0.14006 -0.32954 -0.13850 20 8 H 1S 0.17937 -0.14404 -0.20640 -0.26395 -0.26158 21 9 H 1S 0.12406 -0.21223 0.21792 0.19469 -0.26268 22 10 H 1S 0.15112 -0.16818 0.23399 0.26251 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 1 1 C 1S -0.01534 0.04078 0.03632 -0.00191 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 3 1PY 0.11859 0.49601 -0.11076 -0.32816 0.00000 4 1PZ 0.44653 -0.03472 0.39251 0.12052 0.00000 5 2 C 1S 0.01048 0.04937 -0.08355 0.05113 0.00000 6 1PX 0.00000 -0.00001 -0.00001 0.00000 0.55578 7 1PY -0.29692 0.01395 -0.00453 0.42190 0.00000 8 1PZ -0.31285 -0.28820 -0.35716 -0.14980 -0.00001 9 3 H 1S -0.08489 -0.33749 0.11962 0.27502 0.00000 10 4 H 1S -0.28165 0.15355 -0.28823 -0.20860 0.00000 11 5 H 1S -0.11677 -0.16716 -0.31686 -0.23575 -0.00001 12 6 C 1S 0.01048 -0.04937 0.08355 0.05113 0.00000 13 1PX 0.00000 -0.00001 -0.00001 0.00000 0.55578 14 1PY 0.29692 0.01395 -0.00453 -0.42190 0.00000 15 1PZ -0.31285 0.28820 0.35716 -0.14980 0.00001 16 7 C 1S -0.01534 -0.04078 -0.03632 -0.00191 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 18 1PY -0.11859 0.49601 -0.11076 0.32816 0.00000 19 1PZ 0.44653 0.03472 -0.39251 0.12052 0.00000 20 8 H 1S -0.11677 0.16716 0.31686 -0.23575 0.00001 21 9 H 1S -0.08489 0.33749 -0.11962 0.27502 0.00000 22 10 H 1S -0.28165 -0.15355 0.28823 -0.20860 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01004 0.09287 2 1PX 0.56535 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14121 0.02300 4 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32193 5 2 C 1S 0.00000 0.00000 0.00000 0.27645 0.02221 6 1PX 0.42472 -0.43716 0.56535 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58439 0.01555 8 1PZ 0.00000 0.00000 0.00000 -0.02497 0.40278 9 3 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08037 10 4 H 1S 0.00000 0.00000 0.00000 -0.09291 0.24178 11 5 H 1S 0.00000 0.00000 0.00000 0.05685 -0.39916 12 6 C 1S 0.00000 0.00000 0.00000 -0.27645 0.02221 13 1PX -0.42472 -0.43716 -0.56535 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.58439 -0.01555 15 1PZ 0.00000 0.00000 0.00000 0.02497 0.40278 16 7 C 1S 0.00000 0.00000 0.00000 0.01004 0.09287 17 1PX -0.56535 0.55578 0.42472 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.14121 -0.02300 19 1PZ 0.00000 0.00000 0.00000 0.00649 0.32193 20 8 H 1S 0.00000 0.00000 0.00000 -0.05685 -0.39916 21 9 H 1S 0.00000 0.00000 0.00000 -0.22248 -0.08037 22 10 H 1S 0.00000 0.00000 0.00000 0.09291 0.24178 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21593 0.23008 0.23273 1 1 C 1S 0.13037 0.16674 0.11891 0.42472 -0.19068 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.16647 0.16549 0.44901 -0.05240 0.37592 4 1PZ -0.08591 0.42980 0.08734 -0.17545 -0.07567 5 2 C 1S -0.34850 -0.29918 -0.25768 -0.01763 -0.04047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00631 0.15516 0.16029 0.03848 -0.23889 8 1PZ -0.22151 0.31686 0.16318 0.14094 0.13344 9 3 H 1S 0.06477 -0.00056 0.33782 -0.32384 0.46027 10 4 H 1S -0.26040 0.21394 -0.18280 -0.39227 -0.05634 11 5 H 1S 0.45316 0.01837 0.10180 -0.07537 -0.15832 12 6 C 1S 0.34850 0.29918 -0.25768 -0.01763 0.04047 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00631 0.15516 -0.16029 -0.03848 -0.23889 15 1PZ 0.22151 -0.31686 0.16318 0.14094 -0.13344 16 7 C 1S -0.13037 -0.16674 0.11891 0.42472 0.19068 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.16647 0.16549 -0.44901 0.05240 0.37592 19 1PZ 0.08591 -0.42980 0.08734 -0.17545 0.07567 20 8 H 1S -0.45316 -0.01837 0.10180 -0.07537 0.15832 21 9 H 1S -0.06477 0.00056 0.33782 -0.32384 -0.46027 22 10 H 1S 0.26040 -0.21394 -0.18280 -0.39227 0.05634 21 22 V V Eigenvalues -- 0.23403 0.24475 1 1 C 1S 0.14718 -0.36586 2 1PX 0.00000 0.00000 3 1PY -0.14251 -0.08172 4 1PZ 0.30610 0.16456 5 2 C 1S -0.30092 -0.02295 6 1PX 0.00000 0.00000 7 1PY 0.24429 -0.00028 8 1PZ -0.09057 -0.30088 9 3 H 1S -0.24460 0.15265 10 4 H 1S 0.18400 0.41324 11 5 H 1S 0.33498 0.21739 12 6 C 1S -0.30092 0.02295 13 1PX 0.00000 0.00000 14 1PY -0.24429 -0.00028 15 1PZ -0.09057 0.30088 16 7 C 1S 0.14718 0.36586 17 1PX 0.00000 0.00000 18 1PY 0.14251 -0.08172 19 1PZ 0.30610 -0.16456 20 8 H 1S 0.33498 -0.21739 21 9 H 1S -0.24460 -0.15265 22 10 H 1S 0.18400 -0.41324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.02145 3 1PY -0.03679 0.00000 1.10354 4 1PZ -0.05115 0.00000 -0.05242 1.07860 5 2 C 1S 0.32467 0.00000 0.30642 0.41106 1.10540 6 1PX 0.00000 0.96615 0.00000 -0.00001 0.00000 7 1PY -0.27857 0.00000 -0.10993 -0.33483 -0.01492 8 1PZ -0.42437 -0.00001 -0.34968 -0.37446 0.06266 9 3 H 1S 0.55666 0.00000 -0.80864 0.06276 -0.01490 10 4 H 1S 0.55320 -0.00001 0.31639 -0.74840 0.00424 11 5 H 1S -0.00909 0.00000 -0.00393 -0.02500 0.56171 12 6 C 1S -0.00325 0.00000 -0.02089 0.00643 0.26359 13 1PX 0.00000 0.00571 0.00000 0.00000 0.00000 14 1PY 0.01264 0.00000 0.03207 0.01330 -0.47551 15 1PZ 0.01100 0.00000 -0.00253 0.00860 -0.02934 16 7 C 1S -0.01940 0.00000 -0.01241 0.00787 -0.00325 17 1PX 0.00000 -0.25701 0.00000 0.00000 0.00000 18 1PY 0.01241 0.00000 0.00432 -0.00364 0.02089 19 1PZ 0.00787 0.00000 0.00364 -0.02159 0.00643 20 8 H 1S 0.03979 0.00000 0.03297 0.04040 -0.02343 21 9 H 1S 0.00667 0.00000 0.00198 -0.00506 0.05298 22 10 H 1S 0.00204 0.00000 0.01234 0.00035 -0.02033 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98043 8 1PZ 0.00000 -0.03418 1.04931 9 3 H 1S 0.00000 -0.00205 0.01065 0.85174 10 4 H 1S 0.00000 0.01018 0.01693 -0.00067 0.84849 11 5 H 1S 0.00001 -0.33147 0.73527 -0.02249 0.08903 12 6 C 1S 0.00000 0.47551 -0.02934 0.05298 -0.02033 13 1PX 0.25701 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 -0.67119 0.02867 -0.07932 0.02743 15 1PZ 0.00000 -0.02867 0.08300 -0.00772 0.00067 16 7 C 1S 0.00000 -0.01264 0.01100 0.00667 0.00204 17 1PX 0.00571 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.03207 0.00253 -0.00198 -0.01234 19 1PZ 0.00000 -0.01330 0.00860 -0.00506 0.00035 20 8 H 1S 0.00000 -0.02471 0.00522 -0.01326 0.00664 21 9 H 1S 0.00000 0.07932 -0.00772 0.00713 -0.00268 22 10 H 1S 0.00000 -0.02743 0.00067 -0.00268 0.03308 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02343 1.10540 13 1PX 0.00000 0.00000 0.97855 14 1PY 0.02471 0.01492 0.00000 0.98043 15 1PZ 0.00522 0.06266 0.00000 0.03418 1.04931 16 7 C 1S 0.03979 0.32467 0.00000 0.27857 -0.42437 17 1PX 0.00000 0.00000 0.96615 0.00000 0.00001 18 1PY -0.03297 -0.30642 0.00000 -0.10993 0.34968 19 1PZ 0.04040 0.41106 0.00001 0.33483 -0.37446 20 8 H 1S -0.01268 0.56171 -0.00001 0.33147 0.73527 21 9 H 1S -0.01326 -0.01490 0.00000 0.00205 0.01065 22 10 H 1S 0.00664 0.00424 0.00000 -0.01018 0.01693 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.00000 1.02145 18 1PY 0.03679 0.00000 1.10354 19 1PZ -0.05115 0.00000 0.05242 1.07860 20 8 H 1S -0.00909 0.00000 0.00393 -0.02500 0.86234 21 9 H 1S 0.55666 0.00000 0.80864 0.06276 -0.02249 22 10 H 1S 0.55320 0.00001 -0.31639 -0.74840 0.08903 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.02145 3 1PY 0.00000 0.00000 1.10354 4 1PZ 0.00000 0.00000 0.00000 1.07860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.00000 1.04931 9 3 H 1S 0.00000 0.00000 0.00000 0.85174 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S 0.00000 1.10540 13 1PX 0.00000 0.00000 0.97855 14 1PY 0.00000 0.00000 0.00000 0.98043 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04931 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.00000 1.02145 18 1PY 0.00000 0.00000 1.10354 19 1PZ 0.00000 0.00000 0.00000 1.07860 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85174 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.02145 3 1PY 1.10354 4 1PZ 1.07860 5 2 C 1S 1.10540 6 1PX 0.97855 7 1PY 0.98043 8 1PZ 1.04931 9 3 H 1S 0.85174 10 4 H 1S 0.84849 11 5 H 1S 0.86234 12 6 C 1S 1.10540 13 1PX 0.97855 14 1PY 0.98043 15 1PZ 1.04931 16 7 C 1S 1.12014 17 1PX 1.02145 18 1PY 1.10354 19 1PZ 1.07860 20 8 H 1S 0.86234 21 9 H 1S 0.85174 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851745 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848488 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.148255 4 H 0.151512 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0726 Tot= 0.0726 N-N= 7.070161274444D+01 E-N=-1.145179145733D+02 KE=-1.311522917629D+01 Symmetry A KE=-7.275444050249D+00 Symmetry B KE=-5.839785126041D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014461 2 O -0.940384 -0.918049 3 O -0.809692 -0.795615 4 O -0.676733 -0.666262 5 O -0.620610 -0.584014 6 O -0.550819 -0.482125 7 O -0.520899 -0.489637 8 O -0.456040 -0.443498 9 O -0.439396 -0.426613 10 O -0.437409 -0.402446 11 O -0.351683 -0.334894 12 V 0.011026 -0.246706 13 V 0.073950 -0.204913 14 V 0.161356 -0.165055 15 V 0.189891 -0.192017 16 V 0.213419 -0.227166 17 V 0.215568 -0.130085 18 V 0.215925 -0.165469 19 V 0.230080 -0.221601 20 V 0.232729 -0.178849 21 V 0.234035 -0.179242 22 V 0.244754 -0.191843 Total kinetic energy from orbitals=-1.311522917629D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|XY3513|25-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.703253203,2.9563548176,1.11136032 01|C,-1.2863077341,2.3073295848,0.0214028979|H,-2.2866621252,3.8645518 562,1.0691519541|H,-1.4949594828,2.632069481,2.120918003|H,-1.52997234 12,2.6866758143,-0.9760566721|C,-0.4926874651,1.0718970124,0.021377494 9|C,-0.0757419977,0.4228269559,1.1113082257|H,-0.2490228568,0.69259180 37,-0.9760976745|H,0.5076669246,-0.4853683462,1.069062511|H,-0.2840357 192,0.7470707743,2.1208792436||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0469142|RMSD=1.592e-009|RMSF=2.781e-005|Dipole=0.,0.0000006,-0.028573 1|PG=C02 [X(C4H6)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 22:49:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N 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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.703253203,2.9563548176,1.1113603201 C,0,-1.2863077341,2.3073295848,0.0214028979 H,0,-2.2866621252,3.8645518562,1.0691519541 H,0,-1.4949594828,2.632069481,2.120918003 H,0,-1.5299723412,2.6866758143,-0.9760566721 C,0,-0.4926874651,1.0718970124,0.0213774949 C,0,-0.0757419977,0.4228269559,1.1113082257 H,0,-0.2490228568,0.6925918037,-0.9760976745 H,0,0.5076669246,-0.4853683462,1.069062511 H,0,-0.2840357192,0.7470707743,2.1208792436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0803 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0806 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0803 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.0495 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8159 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.1346 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.3878 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.2898 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.3224 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.2898 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.3224 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3878 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0495 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8159 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.1346 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -0.0008 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 179.9993 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 179.9993 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -0.0007 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703253 2.956355 1.111360 2 6 0 -1.286308 2.307330 0.021403 3 1 0 -2.286662 3.864552 1.069152 4 1 0 -1.494959 2.632069 2.120918 5 1 0 -1.529972 2.686676 -0.976057 6 6 0 -0.492687 1.071897 0.021377 7 6 0 -0.075742 0.422827 1.111308 8 1 0 -0.249023 0.692592 -0.976098 9 1 0 0.507667 -0.485368 1.069063 10 1 0 -0.284036 0.747071 2.120879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.505619 -0.510649 2 6 0 0.000002 -0.734188 0.579295 3 1 0 0.000001 -2.585057 -0.468422 4 1 0 -0.000010 -1.120218 -1.520214 5 1 0 0.000010 -1.185032 1.576762 6 6 0 -0.000002 0.734188 0.579295 7 6 0 0.000002 1.505619 -0.510649 8 1 0 -0.000010 1.185032 1.576762 9 1 0 -0.000001 2.585057 -0.468422 10 1 0 0.000010 1.120218 -1.520214 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023012 5.8647899 4.5701144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000004490958 -2.845207862205 -0.964987213147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000004490958 -1.387413830374 1.094708592024 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 H3 Shell 3 S 6 bf 9 - 9 0.000002759751 -4.885049936112 -0.885189671530 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 H4 Shell 4 S 6 bf 10 - 10 -0.000019838834 -2.116905865217 -2.872787349297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.000019328180 -2.239385791160 2.979648747562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -0.000004490958 1.387413830374 1.094708592024 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 C7 Shell 7 SP 6 bf 16 - 19 0.000004490958 2.845207862205 -0.964987213147 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 -0.000019328180 2.239385791160 2.979648747562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.000002759751 4.885049936112 -0.885189671530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.000019838834 2.116905865217 -2.872787349297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7016127444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP1_DIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142166751E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.80D-01 Max=3.51D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.52D-02 Max=2.54D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.70D-03 Max=3.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=9.26D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.93D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.07D-06 Max=3.29D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.41D-07 Max=3.24D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=7.70D-08 Max=3.32D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 1 1 C 1S 0.37194 0.47545 0.36560 -0.23632 -0.05422 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.11229 0.02027 -0.09069 0.13515 0.36362 4 1PZ 0.10743 0.10576 -0.14006 0.32954 -0.13850 5 2 C 1S 0.50456 0.32703 -0.29125 0.30673 0.01058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.05708 -0.22294 -0.22193 -0.16551 0.30698 8 1PZ -0.09627 -0.10781 -0.24408 0.13903 -0.30646 9 3 H 1S 0.12406 0.21223 0.21792 -0.19469 -0.26268 10 4 H 1S 0.15112 0.16818 0.23399 -0.26251 0.14130 11 5 H 1S 0.17937 0.14404 -0.20640 0.26395 -0.26158 12 6 C 1S 0.50456 -0.32703 -0.29125 -0.30673 0.01058 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY -0.05708 -0.22294 0.22193 -0.16551 -0.30698 15 1PZ -0.09627 0.10781 -0.24408 -0.13903 -0.30646 16 7 C 1S 0.37194 -0.47545 0.36560 0.23632 -0.05422 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY -0.11229 0.02027 0.09069 0.13515 -0.36362 19 1PZ 0.10743 -0.10576 -0.14006 -0.32954 -0.13850 20 8 H 1S 0.17937 -0.14404 -0.20640 -0.26395 -0.26158 21 9 H 1S 0.12406 -0.21223 0.21792 0.19469 -0.26268 22 10 H 1S 0.15112 -0.16818 0.23399 0.26251 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 1 1 C 1S -0.01534 0.04078 0.03632 -0.00191 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 3 1PY 0.11859 0.49601 -0.11076 -0.32816 0.00000 4 1PZ 0.44653 -0.03472 0.39251 0.12052 0.00000 5 2 C 1S 0.01048 0.04937 -0.08355 0.05113 0.00000 6 1PX 0.00000 -0.00001 -0.00001 0.00000 0.55578 7 1PY -0.29692 0.01395 -0.00453 0.42190 0.00000 8 1PZ -0.31285 -0.28820 -0.35716 -0.14980 -0.00001 9 3 H 1S -0.08489 -0.33749 0.11962 0.27502 0.00000 10 4 H 1S -0.28165 0.15355 -0.28823 -0.20860 0.00000 11 5 H 1S -0.11677 -0.16716 -0.31686 -0.23575 -0.00001 12 6 C 1S 0.01048 -0.04937 0.08355 0.05113 0.00000 13 1PX 0.00000 -0.00001 -0.00001 0.00000 0.55578 14 1PY 0.29692 0.01395 -0.00453 -0.42190 0.00000 15 1PZ -0.31285 0.28820 0.35716 -0.14980 0.00001 16 7 C 1S -0.01534 -0.04078 -0.03632 -0.00191 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 18 1PY -0.11859 0.49601 -0.11076 0.32816 0.00000 19 1PZ 0.44653 0.03472 -0.39251 0.12052 0.00000 20 8 H 1S -0.11677 0.16716 0.31686 -0.23575 0.00001 21 9 H 1S -0.08489 0.33749 -0.11962 0.27502 0.00000 22 10 H 1S -0.28165 -0.15355 0.28823 -0.20860 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01004 0.09287 2 1PX 0.56535 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14121 0.02300 4 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32193 5 2 C 1S 0.00000 0.00000 0.00000 0.27645 0.02221 6 1PX 0.42472 -0.43716 0.56535 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58439 0.01555 8 1PZ 0.00000 0.00000 0.00000 -0.02497 0.40278 9 3 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08037 10 4 H 1S 0.00000 0.00000 0.00000 -0.09291 0.24178 11 5 H 1S 0.00000 0.00000 0.00000 0.05685 -0.39916 12 6 C 1S 0.00000 0.00000 0.00000 -0.27645 0.02221 13 1PX -0.42472 -0.43716 -0.56535 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.58439 -0.01555 15 1PZ 0.00000 0.00000 0.00000 0.02497 0.40278 16 7 C 1S 0.00000 0.00000 0.00000 0.01004 0.09287 17 1PX -0.56535 0.55578 0.42472 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.14121 -0.02300 19 1PZ 0.00000 0.00000 0.00000 0.00649 0.32193 20 8 H 1S 0.00000 0.00000 0.00000 -0.05685 -0.39916 21 9 H 1S 0.00000 0.00000 0.00000 -0.22248 -0.08037 22 10 H 1S 0.00000 0.00000 0.00000 0.09291 0.24178 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21593 0.23008 0.23273 1 1 C 1S 0.13037 0.16674 0.11891 0.42472 -0.19068 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.16647 0.16549 0.44901 -0.05240 0.37592 4 1PZ -0.08591 0.42980 0.08734 -0.17545 -0.07567 5 2 C 1S -0.34850 -0.29918 -0.25768 -0.01763 -0.04047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00631 0.15516 0.16029 0.03848 -0.23889 8 1PZ -0.22151 0.31686 0.16318 0.14094 0.13344 9 3 H 1S 0.06477 -0.00056 0.33782 -0.32384 0.46027 10 4 H 1S -0.26040 0.21393 -0.18280 -0.39227 -0.05634 11 5 H 1S 0.45316 0.01837 0.10180 -0.07537 -0.15832 12 6 C 1S 0.34850 0.29918 -0.25768 -0.01763 0.04047 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00631 0.15516 -0.16029 -0.03848 -0.23889 15 1PZ 0.22151 -0.31686 0.16318 0.14094 -0.13344 16 7 C 1S -0.13037 -0.16674 0.11891 0.42472 0.19068 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.16647 0.16549 -0.44901 0.05240 0.37592 19 1PZ 0.08591 -0.42980 0.08734 -0.17545 0.07567 20 8 H 1S -0.45316 -0.01837 0.10180 -0.07537 0.15832 21 9 H 1S -0.06477 0.00056 0.33782 -0.32384 -0.46027 22 10 H 1S 0.26040 -0.21393 -0.18280 -0.39227 0.05634 21 22 V V Eigenvalues -- 0.23403 0.24475 1 1 C 1S 0.14718 -0.36586 2 1PX 0.00000 0.00000 3 1PY -0.14251 -0.08172 4 1PZ 0.30610 0.16456 5 2 C 1S -0.30092 -0.02295 6 1PX 0.00000 0.00000 7 1PY 0.24429 -0.00028 8 1PZ -0.09057 -0.30088 9 3 H 1S -0.24460 0.15265 10 4 H 1S 0.18400 0.41324 11 5 H 1S 0.33498 0.21739 12 6 C 1S -0.30092 0.02295 13 1PX 0.00000 0.00000 14 1PY -0.24429 -0.00028 15 1PZ -0.09057 0.30088 16 7 C 1S 0.14718 0.36586 17 1PX 0.00000 0.00000 18 1PY 0.14251 -0.08172 19 1PZ 0.30610 -0.16456 20 8 H 1S 0.33498 -0.21739 21 9 H 1S -0.24460 -0.15265 22 10 H 1S 0.18400 -0.41324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.02145 3 1PY -0.03679 0.00000 1.10354 4 1PZ -0.05115 0.00000 -0.05242 1.07860 5 2 C 1S 0.32467 0.00000 0.30642 0.41106 1.10540 6 1PX 0.00000 0.96615 0.00000 -0.00001 0.00000 7 1PY -0.27857 0.00000 -0.10993 -0.33483 -0.01492 8 1PZ -0.42437 -0.00001 -0.34968 -0.37446 0.06266 9 3 H 1S 0.55666 0.00000 -0.80864 0.06276 -0.01490 10 4 H 1S 0.55320 -0.00001 0.31639 -0.74840 0.00424 11 5 H 1S -0.00909 0.00000 -0.00393 -0.02500 0.56171 12 6 C 1S -0.00325 0.00000 -0.02089 0.00643 0.26359 13 1PX 0.00000 0.00571 0.00000 0.00000 0.00000 14 1PY 0.01264 0.00000 0.03207 0.01330 -0.47551 15 1PZ 0.01100 0.00000 -0.00253 0.00860 -0.02934 16 7 C 1S -0.01940 0.00000 -0.01241 0.00787 -0.00325 17 1PX 0.00000 -0.25701 0.00000 0.00000 0.00000 18 1PY 0.01241 0.00000 0.00432 -0.00364 0.02089 19 1PZ 0.00787 0.00000 0.00364 -0.02159 0.00643 20 8 H 1S 0.03979 0.00000 0.03297 0.04040 -0.02343 21 9 H 1S 0.00667 0.00000 0.00198 -0.00506 0.05298 22 10 H 1S 0.00204 0.00000 0.01234 0.00035 -0.02033 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98043 8 1PZ 0.00000 -0.03418 1.04931 9 3 H 1S 0.00000 -0.00205 0.01065 0.85174 10 4 H 1S 0.00000 0.01018 0.01693 -0.00067 0.84849 11 5 H 1S 0.00001 -0.33147 0.73527 -0.02249 0.08903 12 6 C 1S 0.00000 0.47551 -0.02934 0.05298 -0.02033 13 1PX 0.25701 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 -0.67119 0.02867 -0.07932 0.02743 15 1PZ 0.00000 -0.02867 0.08300 -0.00772 0.00067 16 7 C 1S 0.00000 -0.01264 0.01100 0.00667 0.00204 17 1PX 0.00571 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.03207 0.00253 -0.00198 -0.01234 19 1PZ 0.00000 -0.01330 0.00860 -0.00506 0.00035 20 8 H 1S 0.00000 -0.02471 0.00522 -0.01326 0.00664 21 9 H 1S 0.00000 0.07932 -0.00772 0.00713 -0.00268 22 10 H 1S 0.00000 -0.02743 0.00067 -0.00268 0.03308 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02343 1.10540 13 1PX 0.00000 0.00000 0.97855 14 1PY 0.02471 0.01492 0.00000 0.98043 15 1PZ 0.00522 0.06266 0.00000 0.03418 1.04931 16 7 C 1S 0.03979 0.32467 0.00000 0.27857 -0.42437 17 1PX 0.00000 0.00000 0.96615 0.00000 0.00001 18 1PY -0.03297 -0.30642 0.00000 -0.10993 0.34968 19 1PZ 0.04040 0.41106 0.00001 0.33483 -0.37446 20 8 H 1S -0.01268 0.56171 -0.00001 0.33147 0.73527 21 9 H 1S -0.01326 -0.01490 0.00000 0.00205 0.01065 22 10 H 1S 0.00664 0.00424 0.00000 -0.01018 0.01693 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.00000 1.02145 18 1PY 0.03679 0.00000 1.10354 19 1PZ -0.05115 0.00000 0.05242 1.07860 20 8 H 1S -0.00909 0.00000 0.00393 -0.02500 0.86234 21 9 H 1S 0.55666 0.00000 0.80864 0.06276 -0.02249 22 10 H 1S 0.55320 0.00001 -0.31639 -0.74840 0.08903 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.02145 3 1PY 0.00000 0.00000 1.10354 4 1PZ 0.00000 0.00000 0.00000 1.07860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.00000 1.04931 9 3 H 1S 0.00000 0.00000 0.00000 0.85174 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S 0.00000 1.10540 13 1PX 0.00000 0.00000 0.97855 14 1PY 0.00000 0.00000 0.00000 0.98043 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04931 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.00000 1.02145 18 1PY 0.00000 0.00000 1.10354 19 1PZ 0.00000 0.00000 0.00000 1.07860 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85174 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.02145 3 1PY 1.10354 4 1PZ 1.07860 5 2 C 1S 1.10540 6 1PX 0.97855 7 1PY 0.98043 8 1PZ 1.04931 9 3 H 1S 0.85174 10 4 H 1S 0.84849 11 5 H 1S 0.86234 12 6 C 1S 1.10540 13 1PX 0.97855 14 1PY 0.98043 15 1PZ 1.04931 16 7 C 1S 1.12014 17 1PX 1.02145 18 1PY 1.10354 19 1PZ 1.07860 20 8 H 1S 0.86234 21 9 H 1S 0.85174 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851745 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848488 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.148255 4 H 0.151512 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 APT charges: 1 1 C -0.417585 2 C -0.088027 3 H 0.198342 4 H 0.158494 5 H 0.148773 6 C -0.088027 7 C -0.417585 8 H 0.148773 9 H 0.198342 10 H 0.158494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060748 2 C 0.060746 6 C 0.060746 7 C -0.060748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0726 Tot= 0.0726 N-N= 7.070161274444D+01 E-N=-1.145179145733D+02 KE=-1.311522917649D+01 Symmetry A KE=-7.275444050302D+00 Symmetry B KE=-5.839785126184D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014461 2 O -0.940384 -0.918049 3 O -0.809692 -0.795615 4 O -0.676733 -0.666262 5 O -0.620610 -0.584014 6 O -0.550819 -0.482125 7 O -0.520899 -0.489637 8 O -0.456040 -0.443498 9 O -0.439396 -0.426613 10 O -0.437409 -0.402446 11 O -0.351683 -0.334894 12 V 0.011026 -0.246706 13 V 0.073950 -0.204913 14 V 0.161356 -0.165055 15 V 0.189891 -0.192017 16 V 0.213419 -0.227166 17 V 0.215568 -0.130085 18 V 0.215925 -0.165469 19 V 0.230080 -0.221601 20 V 0.232729 -0.178849 21 V 0.234035 -0.179242 22 V 0.244754 -0.191843 Total kinetic energy from orbitals=-1.311522917649D+01 Exact polarizability: 6.698 0.000 52.707 0.000 0.000 38.971 Approx polarizability: 4.226 0.000 31.952 0.000 0.000 31.704 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.6667 -3.0636 -2.0681 -0.0323 -0.0009 0.2262 Low frequencies --- 2.8563 283.2686 478.7620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0256633 1.6625853 1.5554873 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 B Frequencies -- -83.6649 283.2686 478.7619 Red. masses -- 1.5040 2.5496 1.1347 Frc consts -- 0.0062 0.1205 0.1532 IR Inten -- 0.0000 0.5857 7.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 -0.07 0.04 0.00 0.00 2 6 -0.13 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 3 1 -0.11 0.00 0.00 0.00 0.23 -0.35 0.54 0.00 0.00 4 1 0.46 0.00 0.00 0.00 0.49 0.02 -0.39 0.00 0.00 5 1 -0.50 0.00 0.00 0.00 -0.11 0.03 0.22 0.00 0.00 6 6 0.13 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 7 6 -0.08 0.00 0.00 0.00 -0.24 -0.07 0.04 0.00 0.00 8 1 0.50 0.00 0.00 0.00 0.11 0.03 0.22 0.00 0.00 9 1 0.11 0.00 0.00 0.00 -0.23 -0.35 0.54 0.00 0.00 10 1 -0.46 0.00 0.00 0.00 -0.49 0.02 -0.39 0.00 0.00 4 5 6 B A A Frequencies -- 559.0697 680.4059 910.3407 Red. masses -- 2.3519 1.3050 1.5081 Frc consts -- 0.4331 0.3560 0.7364 IR Inten -- 0.1822 0.0000 4.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.06 -0.01 0.00 0.00 0.00 0.12 -0.02 2 6 0.00 -0.13 0.19 0.12 0.00 0.00 0.00 0.08 -0.01 3 1 0.00 0.08 -0.35 -0.56 0.00 0.00 0.00 0.11 0.55 4 1 0.00 0.48 0.19 0.40 0.00 0.00 0.00 -0.37 -0.16 5 1 0.00 -0.04 0.20 0.12 0.00 0.00 0.00 -0.03 -0.05 6 6 0.00 -0.13 -0.19 -0.12 0.00 0.00 0.00 -0.08 -0.01 7 6 0.00 0.08 -0.06 0.01 0.00 0.00 0.00 -0.12 -0.02 8 1 0.00 -0.04 -0.20 -0.12 0.00 0.00 0.00 0.03 -0.05 9 1 0.00 0.08 0.35 0.56 0.00 0.00 0.00 -0.11 0.55 10 1 0.00 0.48 -0.19 -0.40 0.00 0.00 0.00 0.37 -0.16 7 8 9 B A A Frequencies -- 937.5671 985.5121 1041.7757 Red. masses -- 1.1600 1.4439 1.3556 Frc consts -- 0.6008 0.8262 0.8668 IR Inten -- 40.5477 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 2 6 0.08 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 3 1 0.21 0.00 0.00 0.06 0.00 0.00 0.48 0.00 0.00 4 1 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 0.00 0.00 5 1 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 0.00 0.00 6 6 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 7 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 8 1 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 0.00 0.00 9 1 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 0.00 0.00 10 1 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 0.00 0.00 10 11 12 B B A Frequencies -- 1043.7730 1048.7133 1132.8216 Red. masses -- 1.5822 1.3259 1.7295 Frc consts -- 1.0156 0.8592 1.3076 IR Inten -- 28.3865 157.4652 0.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.04 0.12 0.00 0.00 0.00 0.02 0.07 2 6 0.00 -0.07 0.08 -0.03 0.00 0.00 0.00 0.14 -0.09 3 1 0.00 0.09 0.50 -0.47 0.00 0.00 0.00 0.04 -0.02 4 1 0.00 -0.37 -0.17 -0.51 0.00 0.00 0.00 0.31 0.15 5 1 0.00 -0.23 -0.01 -0.05 0.00 0.00 0.00 0.57 0.13 6 6 0.00 -0.07 -0.08 -0.03 0.00 0.00 0.00 -0.14 -0.09 7 6 0.00 0.12 0.04 0.12 0.00 0.00 0.00 -0.02 0.07 8 1 0.00 -0.23 0.01 -0.05 0.00 0.00 0.00 -0.57 0.13 9 1 0.00 0.09 -0.50 -0.47 0.00 0.00 0.00 -0.04 -0.02 10 1 0.00 -0.37 0.17 -0.51 0.00 0.00 0.00 -0.31 0.15 13 14 15 B A B Frequencies -- 1268.6172 1299.4652 1330.8102 Red. masses -- 1.1186 1.2645 1.1003 Frc consts -- 1.0607 1.2581 1.1482 IR Inten -- 0.5113 0.0120 10.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 2 6 0.00 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 3 1 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 4 1 0.00 -0.22 -0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 5 1 0.00 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 6 6 0.00 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 7 6 0.00 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 8 1 0.00 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 9 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 10 1 0.00 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 16 17 18 A A B Frequencies -- 1351.4824 1774.5520 1778.1343 Red. masses -- 1.2908 9.0327 8.1753 Frc consts -- 1.3891 16.7588 15.2293 IR Inten -- 31.9785 0.2055 0.1429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.07 0.00 0.22 0.30 0.00 -0.22 -0.31 2 6 0.00 0.09 -0.01 0.00 -0.36 -0.30 0.00 0.25 0.35 3 1 0.00 0.01 -0.53 0.00 0.19 0.01 0.00 -0.20 0.05 4 1 0.00 -0.42 -0.11 0.00 -0.12 0.19 0.00 0.12 -0.18 5 1 0.00 -0.12 -0.08 0.00 -0.03 -0.22 0.00 -0.29 0.05 6 6 0.00 -0.09 -0.01 0.00 0.36 -0.30 0.00 0.25 -0.35 7 6 0.00 -0.02 0.07 0.00 -0.22 0.30 0.00 -0.22 0.31 8 1 0.00 0.12 -0.08 0.00 0.03 -0.22 0.00 -0.29 -0.05 9 1 0.00 -0.01 -0.53 0.00 -0.19 0.01 0.00 -0.20 -0.05 10 1 0.00 0.42 -0.11 0.00 0.12 0.19 0.00 0.12 0.18 19 20 21 B A B Frequencies -- 2719.9153 2722.5732 2744.8157 Red. masses -- 1.0796 1.0847 1.0823 Frc consts -- 4.7056 4.7371 4.8040 IR Inten -- 31.1663 1.0818 48.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 2 6 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 3 1 0.00 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 4 1 0.00 -0.13 0.42 0.00 0.14 -0.44 0.00 -0.07 0.24 5 1 0.00 0.16 -0.36 0.00 -0.13 0.29 0.00 -0.23 0.54 6 6 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 7 6 0.00 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 8 1 0.00 0.16 0.36 0.00 0.13 0.29 0.00 -0.23 -0.54 9 1 0.00 -0.39 0.01 0.00 -0.43 0.01 0.00 -0.30 0.01 10 1 0.00 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 22 23 24 A B A Frequencies -- 2754.2550 2783.0434 2789.6035 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8497 4.8154 4.8342 IR Inten -- 134.5312 141.9946 73.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 2 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 4 1 0.00 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 5 1 0.00 -0.26 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 6 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 8 1 0.00 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 9 1 0.00 0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 10 1 0.00 0.06 0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17587 307.72479 394.90066 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99355 0.28147 0.21933 Rotational constants (GHZ): 20.70230 5.86479 4.57011 1 imaginary frequencies ignored. Zero-point vibrational energy 205873.0 (Joules/Mol) 49.20483 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.56 688.83 804.38 978.95 1309.78 (Kelvin) 1348.95 1417.93 1498.88 1501.75 1508.86 1629.88 1825.25 1869.64 1914.74 1944.48 2553.18 2558.34 3913.35 3917.17 3949.17 3962.75 4004.17 4013.61 Zero-point correction= 0.078413 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083475 Thermal correction to Gibbs Free Energy= 0.052962 Sum of electronic and zero-point Energies= 0.125327 Sum of electronic and thermal Energies= 0.129445 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.156 64.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.011 8.194 3.837 Vibration 1 0.682 1.705 1.514 Vibration 2 0.835 1.297 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.435623D-24 -24.360889 -56.093020 Total V=0 0.508694D+12 11.706457 26.955112 Vib (Bot) 0.151412D-35 -35.819841 -82.478231 Vib (Bot) 1 0.677550D+00 -0.169058 -0.389271 Vib (Bot) 2 0.349702D+00 -0.456302 -1.050673 Vib (Bot) 3 0.278254D+00 -0.555559 -1.279222 Vib (V=0) 0.176809D+01 0.247505 0.569901 Vib (V=0) 1 0.134207D+01 0.127774 0.294210 Vib (V=0) 2 0.111016D+01 0.045384 0.104501 Vib (V=0) 3 0.107221D+01 0.030280 0.069723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184221D+05 4.265340 9.821308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024439 -0.000038047 -0.000060367 2 6 0.000002242 -0.000003437 0.000011784 3 1 -0.000025879 0.000040272 -0.000014275 4 1 0.000013365 -0.000020815 0.000048804 5 1 0.000004612 -0.000007170 0.000014053 6 6 -0.000002242 0.000003436 0.000011784 7 6 -0.000024439 0.000038049 -0.000060365 8 1 -0.000004612 0.000007170 0.000014054 9 1 0.000025879 -0.000040272 -0.000014276 10 1 -0.000013365 0.000020813 0.000048804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060367 RMS 0.000027813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054416 RMS 0.000021585 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10525 0.11165 0.11552 0.13747 0.16953 Eigenvalues --- 0.26854 0.26932 0.27686 0.27891 0.28083 Eigenvalues --- 0.28155 0.43035 0.77060 0.78350 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D3 1 -0.51729 -0.49949 -0.49949 -0.48170 -0.02237 D12 D1 D11 D9 D2 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 24.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011380 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.64D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R2 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R3 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 R4 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R5 2.77483 -0.00003 0.00000 -0.00007 -0.00007 2.77476 R6 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R7 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R8 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R9 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 A1 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A2 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A3 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 A4 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A5 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A6 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A7 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A8 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A9 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A10 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A12 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.579708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0806 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8159 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -0.0008 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 179.9993 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 179.9993 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0007 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C4H6|XY3513|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.703253203,2.9563548176,1.1113603201|C,-1.2863 077341,2.3073295848,0.0214028979|H,-2.2866621252,3.8645518562,1.069151 9541|H,-1.4949594828,2.632069481,2.120918003|H,-1.5299723412,2.6866758 143,-0.9760566721|C,-0.4926874651,1.0718970124,0.0213774949|C,-0.07574 19977,0.4228269559,1.1113082257|H,-0.2490228568,0.6925918037,-0.976097 6745|H,0.5076669246,-0.4853683462,1.069062511|H,-0.2840357192,0.747070 7743,2.1208792436||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMS D=1.768e-010|RMSF=2.781e-005|ZeroPoint=0.0784129|Thermal=0.0825305|Dip ole=0.,0.0000006,-0.0285731|DipoleDeriv=-0.4301836,0.0439687,-0.005304 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 22:49:21 2018.