Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8032. 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 15-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.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 -5.10448 -0.34328 0. C -5.19403 1.29851 0. C -3.85075 2.01493 0. C -3.79104 -0.85075 0. H -6. 1.98507 0. H -6.08955 -0.43284 0. H -3.70149 2.8806 0. H -3.13433 1.68657 0. H -3.07463 -0.16418 0. H -2.92537 -1.35821 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6442 estimate D2E/DX2 ! ! R2 R(1,4) 1.4081 estimate D2E/DX2 ! ! R3 R(1,6) 0.9891 estimate D2E/DX2 ! ! R4 R(2,3) 1.5224 estimate D2E/DX2 ! ! R5 R(2,5) 1.0588 estimate D2E/DX2 ! ! R6 R(3,7) 0.8784 estimate D2E/DX2 ! ! R7 R(3,8) 0.7881 estimate D2E/DX2 ! ! R8 R(4,9) 0.9923 estimate D2E/DX2 ! ! R9 R(4,10) 1.0034 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2468 estimate D2E/DX2 ! ! A2 A(2,1,6) 92.0723 estimate D2E/DX2 ! ! A3 A(4,1,6) 153.6809 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.9504 estimate D2E/DX2 ! ! A5 A(1,2,5) 133.5482 estimate D2E/DX2 ! ! A6 A(3,2,5) 111.5014 estimate D2E/DX2 ! ! A7 A(2,3,7) 127.8549 estimate D2E/DX2 ! ! A8 A(2,3,8) 127.3039 estimate D2E/DX2 ! ! A9 A(7,3,8) 104.8412 estimate D2E/DX2 ! ! A10 A(1,4,9) 115.0942 estimate D2E/DX2 ! ! A11 A(9,4,10) 74.1602 estimate D2E/DX2 ! ! A12 L(1,4,10,9,-1) 189.2544 estimate D2E/DX2 ! ! A13 L(1,4,10,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(5,2,3,7) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(1,4,9,10) 180.0 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 -5.104478 -0.343284 0.000000 2 6 0 -5.194030 1.298507 0.000000 3 6 0 -3.850746 2.014925 0.000000 4 6 0 -3.791045 -0.850746 0.000000 5 1 0 -6.000000 1.985075 0.000000 6 1 0 -6.089552 -0.432836 0.000000 7 1 0 -3.701493 2.880597 0.000000 8 1 0 -3.134328 1.686567 0.000000 9 1 0 -3.074627 -0.164179 0.000000 10 1 0 -2.925373 -1.358209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644232 0.000000 3 C 2.670766 1.522388 0.000000 4 C 1.408057 2.566643 2.866293 0.000000 5 H 2.494637 1.058755 2.149461 3.594630 0.000000 6 H 0.989137 1.949233 3.317196 2.336190 2.419568 7 H 3.515931 2.175011 0.878444 3.732418 2.466799 8 H 2.828742 2.095939 0.788082 2.620923 2.881177 9 H 2.037737 2.575135 2.313192 0.992285 3.630027 10 H 2.403866 3.493558 3.497764 1.003447 4.542122 6 7 8 9 10 6 H 0.000000 7 H 4.084320 0.000000 8 H 3.636649 1.321886 0.000000 9 H 3.026872 3.108637 1.851709 0.000000 10 H 3.296717 4.309273 3.051938 1.203322 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140819 -0.125194 0.000000 2 6 0 0.000000 1.058879 0.000000 3 6 0 1.439586 0.563646 0.000000 4 6 0 -0.617479 -1.432381 0.000000 5 1 0 -0.046508 2.116613 0.000000 6 1 0 -1.877485 0.534894 0.000000 7 1 0 2.174962 1.044153 0.000000 8 1 0 1.687301 -0.184493 0.000000 9 1 0 0.373186 -1.489071 0.000000 10 1 0 -0.399189 -2.411797 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3403988 6.3450099 4.4885012 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.155835639865 -0.236581745688 0.000000000000 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 2.000992185483 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.720423922713 1.065135745916 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.166865260301 -2.706807904674 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.087887267443 3.999818124046 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -3.547931907025 1.010802723825 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.110081828734 1.973162873149 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.188537624673 -0.348640803067 0.000000000000 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 0.705218527853 -2.813937131423 0.000000000000 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 -0.754356942080 -4.557635472752 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8718250637 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 5 Cut=1.00D-07 Err=2.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.274657437581 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0209 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.04876 -0.95725 -0.86670 -0.73757 -0.60444 Alpha occ. eigenvalues -- -0.58012 -0.49207 -0.47449 -0.40672 -0.40546 Alpha occ. eigenvalues -- -0.34313 Alpha virt. eigenvalues -- -0.00858 0.04149 0.11016 0.15887 0.16674 Alpha virt. eigenvalues -- 0.21298 0.22231 0.23383 0.25673 0.25999 Alpha virt. eigenvalues -- 0.31182 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04876 -0.95725 -0.86670 -0.73757 -0.60444 1 1 C 1S 0.32525 0.40107 0.41603 -0.33540 -0.00558 2 1PX 0.10145 0.03367 -0.05716 0.15875 0.37907 3 1PY -0.03236 -0.12712 0.25929 0.07635 -0.41605 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35945 -0.06459 0.42359 0.49607 0.07647 6 1PX 0.08482 -0.18612 -0.15034 0.09876 0.21208 7 1PY -0.09322 -0.06718 0.00264 0.23390 -0.18254 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.53800 -0.44444 -0.09423 -0.10275 0.02001 10 1PX -0.02242 -0.08658 -0.15659 -0.30535 -0.28510 11 1PY -0.03787 -0.01899 0.08722 0.18053 -0.01610 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.35199 0.51436 -0.31067 0.05990 0.04611 14 1PX 0.05837 0.02053 -0.15955 0.18179 -0.12980 15 1PY 0.07726 0.06121 0.22890 -0.24957 0.48168 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.13155 -0.05693 0.21828 0.38692 -0.08763 18 6 H 1S 0.12684 0.16042 0.33540 -0.21549 -0.38321 19 7 H 1S 0.27796 -0.28582 -0.09029 -0.14191 -0.14629 20 8 H 1S 0.34838 -0.25664 -0.13587 -0.20567 -0.03260 21 9 H 1S 0.23668 0.25734 -0.26128 0.13397 -0.07789 22 10 H 1S 0.15839 0.24829 -0.28981 0.18466 -0.28817 6 7 8 9 10 O O O O O Eigenvalues -- -0.58012 -0.49207 -0.47449 -0.40672 -0.40546 1 1 C 1S 0.06791 0.03990 0.01039 0.00000 -0.01016 2 1PX -0.16433 -0.17112 0.35866 0.00000 -0.36718 3 1PY -0.35188 0.10487 0.22137 0.00000 -0.07411 4 1PZ 0.00000 0.00000 0.00000 0.60150 0.00000 5 2 C 1S -0.06837 -0.03410 0.02322 0.00000 -0.17241 6 1PX 0.11095 0.42708 -0.24628 0.00000 0.32963 7 1PY 0.37184 -0.40278 -0.23009 0.00000 0.25698 8 1PZ 0.00000 0.00000 0.00000 0.45384 0.00000 9 3 C 1S 0.01607 0.14805 -0.05009 0.00000 0.01940 10 1PX 0.25128 -0.38058 0.28564 0.00000 -0.14602 11 1PY 0.47985 0.38065 0.40875 0.00000 0.04531 12 1PZ 0.00000 0.00000 0.00000 0.35703 0.00000 13 4 C 1S 0.18179 -0.01284 -0.07758 0.00000 -0.08009 14 1PX -0.32404 -0.08247 0.40103 0.00000 0.50670 15 1PY 0.08809 -0.22607 0.15937 0.00000 0.32917 16 1PZ 0.00000 0.00000 0.00000 0.55205 0.00000 17 5 H 1S 0.21349 -0.35922 -0.14652 0.00000 0.07982 18 6 H 1S -0.01314 0.15266 -0.10492 0.00000 0.21644 19 7 H 1S 0.33615 0.03499 0.33167 0.00000 -0.06633 20 8 H 1S -0.25765 -0.25093 -0.25635 0.00000 -0.01860 21 9 H 1S -0.15596 -0.07505 0.20329 0.00000 0.36371 22 10 H 1S 0.01975 0.14299 -0.12314 0.00000 -0.26392 11 12 13 14 15 O V V V V Eigenvalues -- -0.34313 -0.00858 0.04149 0.11016 0.15887 1 1 C 1S 0.00000 0.00000 0.00000 0.26580 0.22974 2 1PX 0.00000 0.00000 0.00000 0.55363 -0.09093 3 1PY 0.00000 0.00000 0.00000 0.33574 -0.31091 4 1PZ -0.32399 -0.36892 0.63018 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.37312 0.27796 6 1PX 0.00000 0.00000 0.00000 0.44132 0.41366 7 1PY 0.00000 0.00000 0.00000 0.28541 -0.27841 8 1PZ 0.50366 -0.54500 -0.49329 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 -0.00103 -0.26626 10 1PX 0.00000 0.00000 0.00000 0.03167 0.43973 11 1PY 0.00000 0.00000 0.00000 -0.01359 -0.18768 12 1PZ 0.64326 0.58886 0.33466 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.03928 -0.26049 14 1PX 0.00000 0.00000 0.00000 0.04125 0.25674 15 1PY 0.00000 0.00000 0.00000 0.00021 -0.12216 16 1PZ -0.47706 0.46917 -0.49753 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.15424 0.09976 18 6 H 1S 0.00000 0.00000 0.00000 0.07379 -0.08700 19 7 H 1S 0.00000 0.00000 0.00000 -0.07545 0.02108 20 8 H 1S 0.00000 0.00000 0.00000 0.02462 -0.03920 21 9 H 1S 0.00000 0.00000 0.00000 -0.16697 -0.11884 22 10 H 1S 0.00000 0.00000 0.00000 0.16384 0.18600 16 17 18 19 20 V V V V V Eigenvalues -- 0.16674 0.21298 0.22231 0.23383 0.25673 1 1 C 1S -0.34626 0.31368 -0.27124 0.03844 0.14994 2 1PX 0.02008 -0.05530 0.05149 -0.35416 -0.22046 3 1PY 0.33603 0.05390 -0.09796 0.40653 0.21648 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.20764 -0.21798 -0.29371 -0.06606 0.00327 6 1PX 0.37173 0.04302 -0.08098 0.02699 0.02392 7 1PY -0.11376 -0.18269 -0.47874 -0.12145 0.01684 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.21176 -0.00547 0.04406 -0.00846 0.05097 10 1PX 0.33751 -0.03766 -0.10288 -0.00108 0.00389 11 1PY -0.12102 0.02466 -0.10122 -0.02134 -0.07870 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.33650 -0.11082 0.11627 -0.05594 0.49785 14 1PX -0.33123 -0.24842 0.09706 -0.13307 0.34973 15 1PY 0.12094 -0.39193 0.08754 0.48707 -0.15005 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.04366 0.34562 0.61255 0.15498 -0.00378 18 6 H 1S 0.19900 -0.33076 0.29916 -0.46060 -0.32747 19 7 H 1S 0.00201 0.01703 0.12573 0.02382 0.00663 20 8 H 1S -0.01686 -0.01147 -0.13713 -0.02628 -0.06437 21 9 H 1S 0.18944 0.45168 -0.19601 0.05023 -0.49773 22 10 H 1S -0.28964 -0.38723 0.03244 0.43523 -0.34716 21 22 V V Eigenvalues -- 0.25999 0.31182 1 1 C 1S 0.04556 -0.00183 2 1PX 0.03994 -0.01246 3 1PY 0.01278 0.01509 4 1PZ 0.00000 0.00000 5 2 C 1S 0.03344 -0.01727 6 1PX 0.03546 0.04227 7 1PY 0.16788 -0.03990 8 1PZ 0.00000 0.00000 9 3 C 1S -0.10427 -0.58041 10 1PX -0.28318 -0.28563 11 1PY -0.54426 0.22292 12 1PZ 0.00000 0.00000 13 4 C 1S -0.05142 0.04005 14 1PX -0.04324 0.03307 15 1PY -0.01913 -0.00419 16 1PZ 0.00000 0.00000 17 5 H 1S -0.13089 0.02223 18 6 H 1S -0.01062 -0.00706 19 7 H 1S 0.62544 0.38562 20 8 H 1S -0.40023 0.60757 21 9 H 1S 0.06922 -0.08082 22 10 H 1S 0.00741 -0.01205 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11733 2 1PX -0.08634 1.00667 3 1PY 0.01285 -0.04298 0.90536 4 1PZ 0.00000 0.00000 0.00000 0.93353 5 2 C 1S 0.19283 0.41304 0.30175 0.00000 1.20167 6 1PX -0.25049 -0.38736 -0.34392 0.00000 -0.08132 7 1PY -0.25883 -0.42599 -0.27404 0.00000 0.02537 8 1PZ 0.00000 0.00000 0.00000 0.21961 0.00000 9 3 C 1S -0.00368 -0.03357 -0.00834 0.00000 0.24416 10 1PX 0.00634 0.05422 0.02430 0.00000 -0.42893 11 1PY 0.01491 -0.00186 0.00986 0.00000 0.13755 12 1PZ 0.00000 0.00000 0.00000 0.01269 0.00000 13 4 C 1S 0.36605 0.14336 -0.49698 0.00000 -0.01008 14 1PX -0.25136 0.04107 0.35722 0.00000 -0.04152 15 1PY 0.44241 0.20059 -0.42842 0.00000 -0.03512 16 1PZ 0.00000 0.00000 0.00000 0.97324 0.00000 17 5 H 1S -0.04137 -0.05662 -0.05114 0.00000 0.61829 18 6 H 1S 0.64291 -0.64288 0.37365 0.00000 -0.00592 19 7 H 1S 0.02994 0.05569 0.03536 0.00000 -0.01299 20 8 H 1S -0.01394 -0.02075 -0.01408 0.00000 0.00632 21 9 H 1S 0.02365 0.03438 -0.00085 0.00000 -0.05297 22 10 H 1S -0.04270 -0.02780 0.04501 0.00000 0.04825 6 7 8 9 10 6 1PX 0.96637 7 1PY -0.00160 1.04143 8 1PZ 0.00000 0.00000 0.91927 9 3 C 1S 0.44072 -0.17074 0.00000 1.06374 10 1PX -0.61200 0.26319 0.00000 -0.00520 1.03586 11 1PY 0.26340 -0.01419 0.00000 0.01089 0.04831 12 1PZ 0.00000 0.00000 0.97203 0.00000 0.00000 13 4 C 1S 0.00783 0.01488 0.00000 -0.02368 0.00977 14 1PX 0.02525 0.01927 0.00000 -0.02329 -0.01217 15 1PY 0.04146 0.02944 0.00000 -0.01115 0.00327 16 1PZ 0.00000 0.00000 0.02054 0.00000 0.00000 17 5 H 1S -0.11753 0.75385 0.00000 -0.01372 0.02297 18 6 H 1S -0.02231 0.02244 0.00000 0.02330 -0.03435 19 7 H 1S -0.01200 0.00821 0.00000 0.57883 0.58654 20 8 H 1S -0.01647 0.00345 0.00000 0.61193 0.13606 21 9 H 1S 0.05727 0.04888 0.00000 0.01103 -0.02208 22 10 H 1S -0.05098 -0.05232 0.00000 -0.00006 0.00002 11 12 13 14 15 11 1PY 1.17307 12 1PZ 0.00000 1.08250 13 4 C 1S 0.01376 0.00000 1.07266 14 1PX 0.03678 0.00000 -0.08793 1.21711 15 1PY -0.00132 0.00000 -0.04996 0.16432 1.09809 16 1PZ 0.00000 -0.21954 0.00000 0.00000 0.00000 17 5 H 1S -0.00834 0.00000 0.03349 -0.00895 0.04162 18 6 H 1S 0.01478 0.00000 -0.04233 0.05402 -0.03112 19 7 H 1S 0.54189 0.00000 0.00774 0.01108 0.00198 20 8 H 1S -0.76311 0.00000 -0.00646 -0.00892 0.00557 21 9 H 1S -0.03007 0.00000 0.45798 0.83559 0.11725 22 10 H 1S 0.00719 0.00000 0.60743 -0.13950 -0.72176 16 17 18 19 20 16 1PZ 1.06469 17 5 H 1S 0.00000 0.85605 18 6 H 1S 0.00000 0.01194 0.85787 19 7 H 1S 0.00000 -0.00731 -0.00494 0.87455 20 8 H 1S 0.00000 0.05055 0.00442 0.07447 0.88895 21 9 H 1S 0.00000 0.02205 0.06526 -0.00709 0.05408 22 10 H 1S 0.00000 -0.02006 0.02144 0.00697 -0.00448 21 22 21 9 H 1S 0.83619 22 10 H 1S 0.17891 0.78704 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11733 2 1PX 0.00000 1.00667 3 1PY 0.00000 0.00000 0.90536 4 1PZ 0.00000 0.00000 0.00000 0.93353 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.20167 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96637 7 1PY 0.00000 1.04143 8 1PZ 0.00000 0.00000 0.91927 9 3 C 1S 0.00000 0.00000 0.00000 1.06374 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03586 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.17307 12 1PZ 0.00000 1.08250 13 4 C 1S 0.00000 0.00000 1.07266 14 1PX 0.00000 0.00000 0.00000 1.21711 15 1PY 0.00000 0.00000 0.00000 0.00000 1.09809 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06469 17 5 H 1S 0.00000 0.85605 18 6 H 1S 0.00000 0.00000 0.85787 19 7 H 1S 0.00000 0.00000 0.00000 0.87455 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.88895 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 0.83619 22 10 H 1S 0.00000 0.78704 Gross orbital populations: 1 1 1 C 1S 1.11733 2 1PX 1.00667 3 1PY 0.90536 4 1PZ 0.93353 5 2 C 1S 1.20167 6 1PX 0.96637 7 1PY 1.04143 8 1PZ 0.91927 9 3 C 1S 1.06374 10 1PX 1.03586 11 1PY 1.17307 12 1PZ 1.08250 13 4 C 1S 1.07266 14 1PX 1.21711 15 1PY 1.09809 16 1PZ 1.06469 17 5 H 1S 0.85605 18 6 H 1S 0.85787 19 7 H 1S 0.87455 20 8 H 1S 0.88895 21 9 H 1S 0.83619 22 10 H 1S 0.78704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.962894 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128749 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.355159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.452555 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856049 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857868 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.874546 0.000000 0.000000 0.000000 8 H 0.000000 0.888951 0.000000 0.000000 9 H 0.000000 0.000000 0.836185 0.000000 10 H 0.000000 0.000000 0.000000 0.787043 Mulliken charges: 1 1 C 0.037106 2 C -0.128749 3 C -0.355159 4 C -0.452555 5 H 0.143951 6 H 0.142132 7 H 0.125454 8 H 0.111049 9 H 0.163815 10 H 0.212957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179238 2 C 0.015202 3 C -0.118656 4 C -0.075784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4641 Y= 0.1990 Z= 0.0000 Tot= 0.5050 N-N= 7.087182506371D+01 E-N=-1.142079131313D+02 KE=-1.315300478816D+01 Symmetry A' KE=-1.174398994772D+01 Symmetry A" KE=-1.409014840441D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.048761 -1.038238 2 O -0.957247 -0.945507 3 O -0.866702 -0.845209 4 O -0.737574 -0.710584 5 O -0.604439 -0.538268 6 O -0.580121 -0.529188 7 O -0.492071 -0.444669 8 O -0.474487 -0.435593 9 O -0.406718 -0.377379 10 O -0.405456 -0.384739 11 O -0.343133 -0.327128 12 V -0.008576 -0.257438 13 V 0.041495 -0.223987 14 V 0.110162 -0.203093 15 V 0.158870 -0.173983 16 V 0.166739 -0.188786 17 V 0.212979 -0.207046 18 V 0.222313 -0.198896 19 V 0.233826 -0.148551 20 V 0.256729 -0.172755 21 V 0.259994 -0.162228 22 V 0.311816 -0.146150 Total kinetic energy from orbitals=-1.315300478816D+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 0.116329748 0.064263368 0.000000000 2 6 0.165257356 0.019209085 0.000000000 3 6 -0.290034903 -0.091427023 0.000000000 4 6 -0.154508248 0.044451397 0.000000000 5 1 -0.013704527 -0.014893469 0.000000000 6 1 -0.038140171 -0.049221132 0.000000000 7 1 -0.009081398 0.140713577 0.000000000 8 1 0.175466863 -0.111775709 0.000000000 9 1 0.042601650 0.082393605 0.000000000 10 1 0.005813631 -0.083713699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.290034903 RMS 0.090694885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.206082628 RMS 0.061610789 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 --- 0.00230 0.00321 0.00470 0.00470 0.01454 Eigenvalues --- 0.01487 0.01982 0.06253 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20971 0.22000 Eigenvalues --- 0.22000 0.30138 0.38688 0.44311 0.47087 Eigenvalues --- 0.49071 0.49650 0.77483 1.17888 RFO step: Lambda=-1.90352688D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06691100 RMS(Int)= 0.00423737 Iteration 2 RMS(Cart)= 0.00443911 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.79D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10715 -0.05961 0.00000 -0.07196 -0.07196 3.03518 R2 2.66084 -0.11451 0.00000 -0.08731 -0.08731 2.57354 R3 1.86920 0.04244 0.00000 0.02984 0.02984 1.89904 R4 2.87690 -0.13851 0.00000 -0.13605 -0.13605 2.74085 R5 2.00076 0.00077 0.00000 0.00065 0.00065 2.00141 R6 1.66002 0.13712 0.00000 0.06862 0.06862 1.72864 R7 1.48926 0.20608 0.00000 0.07269 0.07269 1.56195 R8 1.87515 0.08777 0.00000 0.06224 0.06224 1.93739 R9 1.89624 0.04735 0.00000 0.03459 0.03459 1.93083 A1 1.99398 0.01813 0.00000 0.02134 0.02134 2.01532 A2 1.60696 0.03352 0.00000 0.04804 0.04804 1.65500 A3 2.68224 -0.05165 0.00000 -0.06938 -0.06938 2.61286 A4 2.00626 0.02740 0.00000 0.03225 0.03225 2.03852 A5 2.33086 -0.03393 0.00000 -0.04402 -0.04402 2.28684 A6 1.94607 0.00653 0.00000 0.01176 0.01176 1.95783 A7 2.23149 -0.02221 0.00000 -0.03062 -0.03062 2.20087 A8 2.22187 -0.01012 0.00000 -0.01395 -0.01395 2.20793 A9 1.82982 0.03233 0.00000 0.04457 0.04457 1.87439 A10 2.00877 0.00627 0.00000 0.02693 0.02693 2.03570 A11 1.29434 0.06255 0.00000 0.10451 0.10451 1.39885 A12 3.30311 0.06882 0.00000 0.13144 0.13144 3.43456 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.206083 0.000450 NO RMS Force 0.061611 0.000300 NO Maximum Displacement 0.212805 0.001800 NO RMS Displacement 0.067850 0.001200 NO Predicted change in Energy=-7.830106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.060281 -0.301147 0.000000 2 6 0 -5.142269 1.302909 0.000000 3 6 0 -3.882716 2.022057 0.000000 4 6 0 -3.802486 -0.823263 0.000000 5 1 0 -5.975709 1.956413 0.000000 6 1 0 -6.056029 -0.436675 0.000000 7 1 0 -3.781131 2.931154 0.000000 8 1 0 -3.126286 1.688892 0.000000 9 1 0 -3.026623 -0.153102 0.000000 10 1 0 -3.012143 -1.470820 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606151 0.000000 3 C 2.604599 1.450396 0.000000 4 C 1.361856 2.513091 2.846450 0.000000 5 H 2.436101 1.059098 2.094023 3.528384 0.000000 6 H 1.004929 1.964970 3.281562 2.286462 2.394435 7 H 3.476204 2.122234 0.914755 3.754477 2.401311 8 H 2.774995 2.052602 0.826550 2.601570 2.861954 9 H 2.039039 2.568254 2.337565 1.025221 3.625901 10 H 2.358602 3.497286 3.599734 1.021750 4.530855 6 7 8 9 10 6 H 0.000000 7 H 4.064164 0.000000 8 H 3.619590 1.404292 0.000000 9 H 3.042649 3.175203 1.844688 0.000000 10 H 3.214762 4.468637 3.161774 1.317798 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092548 -0.155875 0.000000 2 6 0 0.000000 1.021435 0.000000 3 6 0 1.393769 0.620118 0.000000 4 6 0 -0.589690 -1.421492 0.000000 5 1 0 -0.112772 2.074512 0.000000 6 1 0 -1.884045 0.463329 0.000000 7 1 0 2.116209 1.181239 0.000000 8 1 0 1.682446 -0.154383 0.000000 9 1 0 0.431680 -1.510280 0.000000 10 1 0 -0.502708 -2.439532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6767990 6.4134836 4.6320948 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2865878251 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000000 0.000000 -0.011891 Ang= -1.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 10 Cut=1.00D-07 Err=8.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.193800010432 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0147 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 0.065135558 0.065332151 0.000000000 2 6 0.124746890 0.013088008 0.000000000 3 6 -0.223782732 -0.070729415 0.000000000 4 6 -0.080494755 0.034064484 0.000000000 5 1 -0.017357973 -0.013355628 0.000000000 6 1 -0.031710402 -0.045277116 0.000000000 7 1 -0.008852890 0.110500602 0.000000000 8 1 0.150057379 -0.084328693 0.000000000 9 1 0.032581426 0.052876454 0.000000000 10 1 -0.010322501 -0.062170848 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.223782732 RMS 0.068373227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171318400 RMS 0.047319827 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= -8.09D-02 DEPred=-7.83D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12154873 RMS(Int)= 0.02296232 Iteration 2 RMS(Cart)= 0.03062607 RMS(Int)= 0.00082730 Iteration 3 RMS(Cart)= 0.00086892 RMS(Int)= 0.00000098 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03518 -0.04603 -0.14392 0.00000 -0.14392 2.89126 R2 2.57354 -0.06328 -0.17461 0.00000 -0.17461 2.39892 R3 1.89904 0.03753 0.05969 0.00000 0.05969 1.95873 R4 2.74085 -0.09381 -0.27209 0.00000 -0.27209 2.46876 R5 2.00141 0.00542 0.00130 0.00000 0.00130 2.00270 R6 1.72864 0.10883 0.13724 0.00000 0.13724 1.86587 R7 1.56195 0.17132 0.14539 0.00000 0.14539 1.70734 R8 1.93739 0.05922 0.12448 0.00000 0.12448 2.06187 R9 1.93083 0.03142 0.06917 0.00000 0.06917 2.00000 A1 2.01532 0.01951 0.04268 0.00000 0.04268 2.05800 A2 1.65500 0.02878 0.09607 0.00000 0.09607 1.75108 A3 2.61286 -0.04829 -0.13875 0.00000 -0.13875 2.47410 A4 2.03852 0.02517 0.06451 0.00000 0.06451 2.10302 A5 2.28684 -0.03382 -0.08804 0.00000 -0.08804 2.19880 A6 1.95783 0.00865 0.02353 0.00000 0.02353 1.98136 A7 2.20087 -0.01559 -0.06125 0.00000 -0.06125 2.13962 A8 2.20793 -0.00524 -0.02789 0.00000 -0.02789 2.18003 A9 1.87439 0.02083 0.08914 0.00000 0.08914 1.96353 A10 2.03570 0.01099 0.05386 0.00000 0.05386 2.08957 A11 1.39885 0.04725 0.20902 0.00000 0.20902 1.60787 A12 3.43456 0.05824 0.26289 0.00000 0.26289 3.69744 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.171318 0.000450 NO RMS Force 0.047320 0.000300 NO Maximum Displacement 0.430498 0.001800 NO RMS Displacement 0.139780 0.001200 NO Predicted change in Energy=-9.347197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.963415 -0.218281 0.000000 2 6 0 -5.034972 1.310033 0.000000 3 6 0 -3.941501 2.024899 0.000000 4 6 0 -3.815101 -0.759476 0.000000 5 1 0 -5.920733 1.891900 0.000000 6 1 0 -5.973322 -0.451622 0.000000 7 1 0 -3.951562 3.012225 0.000000 8 1 0 -3.103322 1.687642 0.000000 9 1 0 -2.921791 -0.132991 0.000000 10 1 0 -3.239953 -1.647912 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529989 0.000000 3 C 2.464988 1.306411 0.000000 4 C 1.269455 2.402280 2.787242 0.000000 5 H 2.317180 1.059784 1.983695 3.385776 0.000000 6 H 1.036513 1.995979 3.203350 2.180066 2.344112 7 H 3.385265 2.017730 0.987377 3.774169 2.265560 8 H 2.663173 1.968212 0.903486 2.548532 2.824805 9 H 2.043405 2.558877 2.386693 1.091094 3.618541 10 H 2.239233 3.459990 3.739213 1.058355 4.440366 6 7 8 9 10 6 H 0.000000 7 H 4.010705 0.000000 8 H 3.579574 1.572905 0.000000 9 H 3.068121 3.309504 1.829661 0.000000 10 H 2.983691 4.714156 3.338352 1.547970 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990377 -0.217938 0.000000 2 6 0 0.000000 0.948260 0.000000 3 6 0 1.287174 0.724890 0.000000 4 6 0 -0.520055 -1.397053 0.000000 5 1 0 -0.250617 1.977985 0.000000 6 1 0 -1.887936 0.300472 0.000000 7 1 0 1.953422 1.453607 0.000000 8 1 0 1.669888 -0.093533 0.000000 9 1 0 0.560480 -1.548481 0.000000 10 1 0 -0.705690 -2.439001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9269803 6.6233823 4.9710812 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.3537073603 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.000000 0.000000 -0.026387 Ang= -3.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 10 Cut=1.00D-07 Err=1.44D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.109468909232 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0082 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 -0.071761680 0.078821176 0.000000000 2 6 -0.018241751 -0.034376775 0.000000000 3 6 -0.044645560 0.020852143 0.000000000 4 6 0.088222303 -0.030161255 0.000000000 5 1 -0.027192037 -0.009255283 0.000000000 6 1 -0.021464933 -0.035126688 0.000000000 7 1 -0.001646189 0.062667129 0.000000000 8 1 0.108624789 -0.040833148 0.000000000 9 1 0.008280493 0.012214114 0.000000000 10 1 -0.020175436 -0.024801414 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.108624789 RMS 0.038796103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116015438 RMS 0.034178341 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00335 0.00470 0.00470 0.01208 Eigenvalues --- 0.01454 0.01982 0.06213 0.14127 0.16000 Eigenvalues --- 0.16000 0.16000 0.16173 0.20683 0.21596 Eigenvalues --- 0.22012 0.36631 0.38556 0.42198 0.47576 Eigenvalues --- 0.49412 0.63556 0.73631 1.02431 RFO step: Lambda=-8.33100233D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15622. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.19136539 RMS(Int)= 0.02535016 Iteration 2 RMS(Cart)= 0.04306348 RMS(Int)= 0.00186305 Iteration 3 RMS(Cart)= 0.00194939 RMS(Int)= 0.00000408 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.13D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89126 -0.00174 -0.02248 -0.03065 -0.05313 2.83813 R2 2.39892 0.08727 -0.02728 0.12236 0.09508 2.49400 R3 1.95873 0.02882 0.00932 0.06406 0.07339 2.03211 R4 2.46876 0.07553 -0.04251 0.13856 0.09605 2.56481 R5 2.00270 0.01765 0.00020 0.03743 0.03763 2.04033 R6 1.86587 0.06268 0.02144 0.11001 0.13144 1.99732 R7 1.70734 0.11602 0.02271 0.13323 0.15594 1.86328 R8 2.06187 0.01379 0.01945 0.05509 0.07454 2.13640 R9 2.00000 0.00986 0.01081 0.03489 0.04570 2.04570 A1 2.05800 0.02395 0.00667 0.08582 0.09249 2.15049 A2 1.75108 0.01681 0.01501 0.09108 0.10609 1.85716 A3 2.47410 -0.04076 -0.02168 -0.17690 -0.19858 2.27553 A4 2.10302 0.02208 0.01008 0.08371 0.09379 2.19681 A5 2.19880 -0.03374 -0.01375 -0.14212 -0.15588 2.04293 A6 1.98136 0.01165 0.00368 0.05841 0.06209 2.04345 A7 2.13962 -0.00277 -0.00957 -0.02027 -0.02984 2.10978 A8 2.18003 0.00366 -0.00436 0.01071 0.00635 2.18639 A9 1.96353 -0.00089 0.01393 0.00956 0.02349 1.98702 A10 2.08957 0.01307 0.00841 0.09497 0.10339 2.19296 A11 1.60787 0.02388 0.03265 0.16242 0.19508 1.80295 A12 3.69744 0.03695 0.04107 0.25739 0.29846 3.99590 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.116015 0.000450 NO RMS Force 0.034178 0.000300 NO Maximum Displacement 0.586141 0.001800 NO RMS Displacement 0.220888 0.001200 NO Predicted change in Energy=-5.615668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.904892 -0.164305 0.000000 2 6 0 -4.992848 1.334991 0.000000 3 6 0 -3.941441 2.193270 0.000000 4 6 0 -3.760293 -0.821331 0.000000 5 1 0 -5.981536 1.768863 0.000000 6 1 0 -5.916888 -0.527950 0.000000 7 1 0 -4.094816 3.239018 0.000000 8 1 0 -2.991315 1.929706 0.000000 9 1 0 -2.731517 -0.352575 0.000000 10 1 0 -3.550126 -1.883270 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501874 0.000000 3 C 2.546841 1.357240 0.000000 4 C 1.319768 2.483730 3.020039 0.000000 5 H 2.212759 1.079699 2.083773 3.412187 0.000000 6 H 1.075348 2.079519 3.362652 2.176459 2.297722 7 H 3.498404 2.105179 1.056935 4.074105 2.391875 8 H 2.836663 2.088018 0.986005 2.856489 2.994543 9 H 2.181514 2.821613 2.818732 1.130536 3.881124 10 H 2.188660 3.526847 4.095279 1.082537 4.387463 6 7 8 9 10 6 H 0.000000 7 H 4.184494 0.000000 8 H 3.820870 1.712311 0.000000 9 H 3.190195 3.841630 2.297021 0.000000 10 H 2.727354 5.151167 3.853707 1.735842 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948905 -0.231247 0.000000 2 6 0 0.000000 0.932886 0.000000 3 6 0 1.354967 0.854375 0.000000 4 6 0 -0.549809 -1.489225 0.000000 5 1 0 -0.435102 1.921034 0.000000 6 1 0 -1.940400 0.185059 0.000000 7 1 0 1.949017 1.728569 0.000000 8 1 0 1.876807 0.017782 0.000000 9 1 0 0.525118 -1.839432 0.000000 10 1 0 -1.112962 -2.413749 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2965582 5.8127780 4.5186666 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6378314470 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 -0.007585 Ang= -0.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 10 Cut=1.00D-07 Err=2.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.590035116658E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0045 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 -0.005439038 0.039332969 0.000000000 2 6 0.028457642 0.003584594 0.000000000 3 6 -0.061239951 -0.016185592 0.000000000 4 6 0.035344594 -0.004783948 0.000000000 5 1 -0.007899376 -0.003630737 0.000000000 6 1 -0.001969480 -0.017508491 0.000000000 7 1 -0.002205351 0.014755579 0.000000000 8 1 0.049591610 -0.014781586 0.000000000 9 1 -0.022435696 -0.000970021 0.000000000 10 1 -0.012204954 0.000187232 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061239951 RMS 0.019683752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051738261 RMS 0.012437978 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.05D-02 DEPred=-5.62D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6774D+00 Trust test= 8.99D-01 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00350 0.00470 0.00470 0.01005 Eigenvalues --- 0.01454 0.01982 0.07603 0.12669 0.15996 Eigenvalues --- 0.16000 0.16154 0.16202 0.20517 0.22002 Eigenvalues --- 0.22514 0.36422 0.38781 0.42980 0.47685 Eigenvalues --- 0.49464 0.61328 0.80958 0.95965 RFO step: Lambda=-1.54884501D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.36357. Iteration 1 RMS(Cart)= 0.08283104 RMS(Int)= 0.00792693 Iteration 2 RMS(Cart)= 0.00792299 RMS(Int)= 0.00002610 Iteration 3 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.03D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83813 -0.01662 -0.01932 -0.08713 -0.10644 2.73169 R2 2.49400 0.00338 0.03457 -0.00178 0.03279 2.52679 R3 2.03211 0.00777 0.02668 0.01852 0.04520 2.07731 R4 2.56481 -0.02098 0.03492 -0.08776 -0.05284 2.51197 R5 2.04033 0.00577 0.01368 0.01657 0.03025 2.07058 R6 1.99732 0.01492 0.04779 0.02833 0.07612 2.07344 R7 1.86328 0.05174 0.05669 0.06212 0.11881 1.98209 R8 2.13640 -0.02082 0.02710 -0.05112 -0.02402 2.11238 R9 2.04570 -0.00255 0.01661 -0.00465 0.01196 2.05766 A1 2.15049 0.00102 0.03363 -0.00269 0.03094 2.18143 A2 1.85716 0.01555 0.03857 0.10228 0.14085 1.99802 A3 2.27553 -0.01658 -0.07220 -0.09960 -0.17179 2.10374 A4 2.19681 -0.00325 0.03410 -0.02732 0.00678 2.20359 A5 2.04293 -0.00501 -0.05667 -0.02291 -0.07958 1.96334 A6 2.04345 0.00825 0.02257 0.05023 0.07280 2.11625 A7 2.10978 0.00056 -0.01085 0.01013 -0.00071 2.10907 A8 2.18639 -0.00120 0.00231 -0.00890 -0.00659 2.17980 A9 1.98702 0.00064 0.00854 -0.00124 0.00730 1.99432 A10 2.19296 -0.00385 0.03759 -0.03173 0.00585 2.19881 A11 1.80295 0.01414 0.07092 0.09558 0.16650 1.96945 A12 3.99590 0.01028 0.10851 0.06384 0.17235 4.16826 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.051738 0.000450 NO RMS Force 0.012438 0.000300 NO Maximum Displacement 0.342529 0.001800 NO RMS Displacement 0.085213 0.001200 NO Predicted change in Energy=-1.038087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.873754 -0.096615 0.000000 2 6 0 -4.968492 1.345825 0.000000 3 6 0 -3.950417 2.200520 0.000000 4 6 0 -3.730383 -0.789860 0.000000 5 1 0 -6.006150 1.697729 0.000000 6 1 0 -5.842219 -0.616679 0.000000 7 1 0 -4.125343 3.283704 0.000000 8 1 0 -2.937718 1.927415 0.000000 9 1 0 -2.699813 -0.356894 0.000000 10 1 0 -3.731384 -1.878728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445548 0.000000 3 C 2.475759 1.329279 0.000000 4 C 1.337118 2.468615 2.998464 0.000000 5 H 2.121790 1.095705 2.116326 3.371530 0.000000 6 H 1.099268 2.148212 3.393453 2.118925 2.320206 7 H 3.462178 2.113357 1.097217 4.092666 2.460234 8 H 2.800881 2.112414 1.048879 2.830530 3.077016 9 H 2.189467 2.836575 2.846819 1.117826 3.892729 10 H 2.116821 3.453719 4.085124 1.088868 4.238585 6 7 8 9 10 6 H 0.000000 7 H 4.261531 0.000000 8 H 3.861157 1.802768 0.000000 9 H 3.153126 3.909743 2.296664 0.000000 10 H 2.459347 5.177442 3.888011 1.838510 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902184 -0.210837 0.000000 2 6 0 0.000000 0.918620 0.000000 3 6 0 1.328151 0.863869 0.000000 4 6 0 -0.524746 -1.493579 0.000000 5 1 0 -0.529396 1.877947 0.000000 6 1 0 -1.968150 0.057688 0.000000 7 1 0 1.928965 1.781969 0.000000 8 1 0 1.892218 -0.020425 0.000000 9 1 0 0.528399 -1.868306 0.000000 10 1 0 -1.259358 -2.297308 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8188152 5.9206997 4.6097303 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7888906268 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003078 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=5.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.490936269401E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0037 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 0.007453328 -0.016298895 0.000000000 2 6 -0.011163658 0.007483234 0.000000000 3 6 -0.011081727 0.017998458 0.000000000 4 6 0.011324598 -0.002052635 0.000000000 5 1 -0.000248603 0.003932233 0.000000000 6 1 0.002278992 -0.000369533 0.000000000 7 1 0.003217325 -0.005911403 0.000000000 8 1 0.015208732 -0.003379640 0.000000000 9 1 -0.019294724 -0.005204538 0.000000000 10 1 0.002305737 0.003802721 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019294724 RMS 0.007765457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020346221 RMS 0.006399363 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.91D-03 DEPred=-1.04D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 1.4270D+00 1.1937D+00 Trust test= 9.55D-01 RLast= 3.98D-01 DXMaxT set to 1.19D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00359 0.00470 0.00470 0.00858 Eigenvalues --- 0.01454 0.01982 0.07682 0.11220 0.15997 Eigenvalues --- 0.16004 0.16153 0.16530 0.21737 0.22255 Eigenvalues --- 0.24311 0.37826 0.40274 0.43538 0.47787 Eigenvalues --- 0.48115 0.59025 0.82281 0.92425 RFO step: Lambda=-3.23315619D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08164. Iteration 1 RMS(Cart)= 0.02990900 RMS(Int)= 0.00032583 Iteration 2 RMS(Cart)= 0.00036182 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73169 0.02035 0.00869 0.06063 0.06932 2.80101 R2 2.52679 -0.00305 -0.00268 -0.00804 -0.01072 2.51607 R3 2.07731 -0.00183 -0.00369 0.00473 0.00104 2.07835 R4 2.51197 0.01122 0.00431 0.00753 0.01184 2.52381 R5 2.07058 0.00150 -0.00247 0.00835 0.00588 2.07646 R6 2.07344 -0.00635 -0.00621 0.00574 -0.00047 2.07297 R7 1.98209 0.01556 -0.00970 0.03270 0.02300 2.00509 R8 2.11238 -0.01980 0.00196 -0.04138 -0.03942 2.07296 R9 2.05766 -0.00380 -0.00098 -0.00524 -0.00622 2.05144 A1 2.18143 0.00203 -0.00253 0.01330 0.01077 2.19220 A2 1.99802 0.00045 -0.01150 0.03411 0.02261 2.02063 A3 2.10374 -0.00247 0.01403 -0.04741 -0.03339 2.07035 A4 2.20359 -0.00142 -0.00055 -0.00476 -0.00531 2.19828 A5 1.96334 0.00448 0.00650 0.00887 0.01537 1.97871 A6 2.11625 -0.00306 -0.00594 -0.00411 -0.01005 2.10620 A7 2.10907 0.00263 0.00006 0.01237 0.01243 2.12149 A8 2.17980 -0.00062 0.00054 -0.00635 -0.00581 2.17398 A9 1.99432 -0.00200 -0.00060 -0.00602 -0.00661 1.98771 A10 2.19881 -0.00535 -0.00048 -0.04108 -0.04156 2.15725 A11 1.96945 0.00030 -0.01359 0.02586 0.01226 1.98171 A12 4.16826 -0.00504 -0.01407 -0.01522 -0.02929 4.13896 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020346 0.000450 NO RMS Force 0.006399 0.000300 NO Maximum Displacement 0.084238 0.001800 NO RMS Displacement 0.029877 0.001200 NO Predicted change in Energy=-1.716416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.871266 -0.115118 0.000000 2 6 0 -4.974655 1.363500 0.000000 3 6 0 -3.950847 2.221110 0.000000 4 6 0 -3.737289 -0.812862 0.000000 5 1 0 -6.011264 1.727978 0.000000 6 1 0 -5.825903 -0.661256 0.000000 7 1 0 -4.111080 3.306312 0.000000 8 1 0 -2.928329 1.937770 0.000000 9 1 0 -2.741443 -0.352836 0.000000 10 1 0 -3.713595 -1.898180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482229 0.000000 3 C 2.511003 1.335545 0.000000 4 C 1.331447 2.503523 3.041479 0.000000 5 H 2.167163 1.098818 2.118607 3.409814 0.000000 6 H 1.099817 2.196419 3.438585 2.094110 2.396413 7 H 3.504864 2.126096 1.096968 4.136100 2.470190 8 H 2.826545 2.125379 1.061048 2.867123 3.090065 9 H 2.143048 2.816566 2.843916 1.096965 3.875760 10 H 2.125914 3.496975 4.126117 1.085577 4.292820 6 7 8 9 10 6 H 0.000000 7 H 4.322293 0.000000 8 H 3.892412 1.808814 0.000000 9 H 3.099841 3.907080 2.298218 0.000000 10 H 2.447821 5.219649 3.915503 1.825697 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908849 -0.235857 0.000000 2 6 0 0.000000 0.935038 0.000000 3 6 0 1.334836 0.891535 0.000000 4 6 0 -0.528975 -1.511964 0.000000 5 1 0 -0.529521 1.897850 0.000000 6 1 0 -1.984453 -0.006347 0.000000 7 1 0 1.939002 1.807134 0.000000 8 1 0 1.907956 -0.001414 0.000000 9 1 0 0.519923 -1.833125 0.000000 10 1 0 -1.234977 -2.336608 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9457344 5.7448272 4.5083212 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5148791891 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004475 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 2 Cut=1.00D-07 Err=9.63D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.477251545048E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 -0.003616288 0.007880759 0.000000000 2 6 -0.002686757 -0.010229740 0.000000000 3 6 -0.012230688 0.007192317 0.000000000 4 6 0.011016519 0.000669995 0.000000000 5 1 0.002475511 -0.000323587 0.000000000 6 1 0.000370328 0.004894209 0.000000000 7 1 0.002214354 -0.007034534 0.000000000 8 1 0.008735188 -0.002135294 0.000000000 9 1 -0.007102570 -0.003831857 0.000000000 10 1 0.000824402 0.002917733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012230688 RMS 0.005000262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012396219 RMS 0.003704081 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.37D-03 DEPred=-1.72D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.0076D+00 3.3261D-01 Trust test= 7.97D-01 RLast= 1.11D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00358 0.00470 0.00470 0.00834 Eigenvalues --- 0.01454 0.01982 0.07708 0.12027 0.15982 Eigenvalues --- 0.16031 0.16162 0.16287 0.21693 0.21855 Eigenvalues --- 0.30969 0.36596 0.38161 0.43838 0.47822 Eigenvalues --- 0.50413 0.57663 0.82292 0.86608 RFO step: Lambda=-8.91269846D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15465. Iteration 1 RMS(Cart)= 0.01850915 RMS(Int)= 0.00009342 Iteration 2 RMS(Cart)= 0.00010126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.90D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80101 -0.01240 -0.01072 -0.01760 -0.02832 2.77268 R2 2.51607 0.00416 0.00166 0.00682 0.00848 2.52455 R3 2.07835 -0.00275 -0.00016 -0.00384 -0.00400 2.07436 R4 2.52381 -0.00225 -0.00183 0.00442 0.00259 2.52640 R5 2.07646 -0.00244 -0.00091 -0.00212 -0.00303 2.07344 R6 2.07297 -0.00728 0.00007 -0.00811 -0.00804 2.06493 R7 2.00509 0.00899 -0.00356 0.01669 0.01313 2.01822 R8 2.07296 -0.00805 0.00610 -0.03155 -0.02545 2.04751 R9 2.05144 -0.00290 0.00096 -0.00808 -0.00712 2.04432 A1 2.19220 -0.00152 -0.00167 0.00056 -0.00110 2.19110 A2 2.02063 -0.00346 -0.00350 -0.00824 -0.01174 2.00889 A3 2.07035 0.00499 0.00516 0.00768 0.01284 2.08319 A4 2.19828 -0.00276 0.00082 -0.01132 -0.01050 2.18778 A5 1.97871 0.00192 -0.00238 0.01225 0.00987 1.98858 A6 2.10620 0.00085 0.00155 -0.00092 0.00063 2.10683 A7 2.12149 0.00142 -0.00192 0.01270 0.01078 2.13227 A8 2.17398 -0.00044 0.00090 -0.00432 -0.00342 2.17056 A9 1.98771 -0.00099 0.00102 -0.00838 -0.00736 1.98035 A10 2.15725 0.00008 0.00643 -0.01527 -0.00884 2.14841 A11 1.98171 -0.00095 -0.00190 0.00249 0.00059 1.98230 A12 4.13896 -0.00087 0.00453 -0.01278 -0.00825 4.13071 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012396 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.047401 0.001800 NO RMS Displacement 0.018521 0.001200 NO Predicted change in Energy=-4.937660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874495 -0.108420 0.000000 2 6 0 -4.983779 1.354745 0.000000 3 6 0 -3.953993 2.207318 0.000000 4 6 0 -3.732623 -0.801849 0.000000 5 1 0 -6.016997 1.723994 0.000000 6 1 0 -5.831086 -0.646827 0.000000 7 1 0 -4.095706 3.290803 0.000000 8 1 0 -2.927440 1.912687 0.000000 9 1 0 -2.755784 -0.333073 0.000000 10 1 0 -3.693769 -1.882960 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467241 0.000000 3 C 2.491981 1.336915 0.000000 4 C 1.335932 2.493249 3.017299 0.000000 5 H 2.159411 1.097217 2.118865 3.405620 0.000000 6 H 1.097701 2.173527 3.416083 2.104181 2.378099 7 H 3.487295 2.130022 1.092713 4.108726 2.479163 8 H 2.806402 2.130687 1.067997 2.831435 3.095314 9 H 2.130588 2.795119 2.808788 1.083497 3.855779 10 H 2.131456 3.485234 4.098547 1.081808 4.290397 6 7 8 9 10 6 H 0.000000 7 H 4.303077 0.000000 8 H 3.870694 1.806667 0.000000 9 H 3.091265 3.863660 2.252311 0.000000 10 H 2.469038 5.189352 3.872234 1.811619 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.933510 0.000000 2 6 0 -0.908016 0.219010 0.000000 3 6 0 -0.530174 1.501420 0.000000 4 6 0 1.334458 -0.870761 0.000000 5 1 0 -1.971257 -0.051921 0.000000 6 1 0 -0.492638 -1.914457 0.000000 7 1 0 -1.252984 2.320911 0.000000 8 1 0 0.485854 1.830516 0.000000 9 1 0 1.882787 0.063744 0.000000 10 1 0 1.970629 -1.745744 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7677430 5.8413302 4.5590180 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6628890330 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.788779 0.000000 0.000000 -0.614676 Ang= -75.86 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 8 Cut=1.00D-07 Err=8.94D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471199699026E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000357882 -0.003468822 0.000000000 2 6 -0.000068482 0.000454236 0.000000000 3 6 -0.008965089 0.005933562 0.000000000 4 6 0.001429605 0.001821291 0.000000000 5 1 0.001575272 0.000256062 0.000000000 6 1 0.000271890 0.002189188 0.000000000 7 1 0.001243526 -0.005473971 0.000000000 8 1 0.005466904 -0.001550858 0.000000000 9 1 -0.000577150 -0.001392431 0.000000000 10 1 -0.000018592 0.001231743 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965089 RMS 0.002635138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682596 RMS 0.001634079 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.05D-04 DEPred=-4.94D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 2.0076D+00 1.5537D-01 Trust test= 1.23D+00 RLast= 5.18D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00357 0.00470 0.00470 0.00844 Eigenvalues --- 0.01454 0.01982 0.07765 0.13138 0.14534 Eigenvalues --- 0.16064 0.16140 0.16406 0.21581 0.21988 Eigenvalues --- 0.29461 0.34107 0.37951 0.43757 0.47820 Eigenvalues --- 0.49177 0.57295 0.77712 0.83342 RFO step: Lambda=-2.05822261D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27745. Iteration 1 RMS(Cart)= 0.00681830 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00032 -0.00786 0.00972 0.00187 2.77455 R2 2.52455 -0.00015 0.00235 0.00022 0.00257 2.52711 R3 2.07436 -0.00131 -0.00111 -0.00320 -0.00431 2.07005 R4 2.52640 -0.00243 0.00072 -0.00553 -0.00481 2.52159 R5 2.07344 -0.00140 -0.00084 -0.00340 -0.00424 2.06920 R6 2.06493 -0.00559 -0.00223 -0.00963 -0.01186 2.05307 R7 2.01822 0.00568 0.00364 0.00687 0.01051 2.02873 R8 2.04751 -0.00112 -0.00706 -0.00667 -0.01373 2.03379 R9 2.04432 -0.00123 -0.00198 -0.00408 -0.00606 2.03827 A1 2.19110 -0.00055 -0.00031 -0.00168 -0.00198 2.18912 A2 2.00889 -0.00156 -0.00326 -0.00889 -0.01215 1.99674 A3 2.08319 0.00212 0.00356 0.01057 0.01413 2.09733 A4 2.18778 -0.00022 -0.00291 -0.00110 -0.00402 2.18376 A5 1.98858 0.00091 0.00274 0.00734 0.01008 1.99866 A6 2.10683 -0.00069 0.00018 -0.00623 -0.00606 2.10077 A7 2.13227 0.00071 0.00299 0.00658 0.00957 2.14185 A8 2.17056 -0.00034 -0.00095 -0.00264 -0.00359 2.16698 A9 1.98035 -0.00037 -0.00204 -0.00394 -0.00599 1.97436 A10 2.14841 0.00136 -0.00245 0.01322 0.01077 2.15918 A11 1.98230 -0.00070 0.00016 0.00154 0.00171 1.98401 A12 4.13071 0.00065 -0.00229 0.01476 0.01247 4.14319 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005683 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.014716 0.001800 NO RMS Displacement 0.006828 0.001200 NO Predicted change in Energy=-1.348619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.872831 -0.110209 0.000000 2 6 0 -4.988611 1.353446 0.000000 3 6 0 -3.961101 2.204777 0.000000 4 6 0 -3.725399 -0.797048 0.000000 5 1 0 -6.017602 1.727800 0.000000 6 1 0 -5.831579 -0.640072 0.000000 7 1 0 -4.092080 3.283288 0.000000 8 1 0 -2.930162 1.905292 0.000000 9 1 0 -2.753071 -0.335684 0.000000 10 1 0 -3.693237 -1.875172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468228 0.000000 3 C 2.488053 1.334369 0.000000 4 C 1.337291 2.494059 3.011063 0.000000 5 H 2.165359 1.094972 2.111090 3.410140 0.000000 6 H 1.095423 2.164419 3.404680 2.112022 2.375168 7 H 3.482154 2.127923 1.086436 4.096778 2.475314 8 H 2.799323 2.131137 1.073558 2.816920 3.092538 9 H 2.131718 2.801928 2.813055 1.076233 3.862012 10 H 2.122860 3.478789 4.088732 1.078604 4.287666 6 7 8 9 10 6 H 0.000000 7 H 4.291691 0.000000 8 H 3.859676 1.802478 0.000000 9 H 3.093520 3.858744 2.247962 0.000000 10 H 2.469408 5.173856 3.856707 1.803867 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.933670 0.000000 2 6 0 -0.910321 0.218289 0.000000 3 6 0 -0.529938 1.497292 0.000000 4 6 0 1.335590 -0.866245 0.000000 5 1 0 -1.973674 -0.042944 0.000000 6 1 0 -0.502043 -1.907274 0.000000 7 1 0 -1.238667 2.320727 0.000000 8 1 0 0.493391 1.821829 0.000000 9 1 0 1.887018 0.057987 0.000000 10 1 0 1.961983 -1.744322 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7235285 5.8620728 4.5694973 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7062250935 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000386 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 8 Cut=1.00D-07 Err=5.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469774512115E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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 0.000895062 -0.001317925 0.000000000 2 6 -0.000674794 -0.001096906 0.000000000 3 6 -0.002659384 0.004838144 0.000000000 4 6 -0.004336108 0.001542790 0.000000000 5 1 0.000140896 -0.000355022 0.000000000 6 1 0.000252469 0.000395492 0.000000000 7 1 0.000439848 -0.002595480 0.000000000 8 1 0.003233227 -0.000997410 0.000000000 9 1 0.002078513 0.000535971 0.000000000 10 1 0.000630272 -0.000949653 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838144 RMS 0.001638188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003383114 RMS 0.000985721 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.43D-04 DEPred=-1.35D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.0076D+00 1.1488D-01 Trust test= 1.06D+00 RLast= 3.83D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00356 0.00470 0.00470 0.00855 Eigenvalues --- 0.01454 0.01982 0.08684 0.12171 0.13658 Eigenvalues --- 0.16084 0.16151 0.16602 0.21830 0.22311 Eigenvalues --- 0.27408 0.35810 0.38002 0.43693 0.48079 Eigenvalues --- 0.51204 0.57989 0.71914 0.83627 RFO step: Lambda=-6.68448563D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07030. Iteration 1 RMS(Cart)= 0.00378419 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77455 -0.00024 0.00013 -0.00260 -0.00247 2.77208 R2 2.52711 -0.00198 0.00018 -0.00441 -0.00423 2.52289 R3 2.07005 -0.00041 -0.00030 -0.00124 -0.00155 2.06850 R4 2.52159 0.00158 -0.00034 0.00398 0.00364 2.52523 R5 2.06920 -0.00025 -0.00030 -0.00124 -0.00154 2.06766 R6 2.05307 -0.00263 -0.00083 -0.00479 -0.00562 2.04745 R7 2.02873 0.00338 0.00074 0.00660 0.00734 2.03607 R8 2.03379 0.00211 -0.00096 0.00116 0.00019 2.03398 R9 2.03827 0.00097 -0.00043 0.00117 0.00075 2.03902 A1 2.18912 -0.00034 -0.00014 -0.00152 -0.00166 2.18745 A2 1.99674 -0.00006 -0.00085 -0.00186 -0.00271 1.99403 A3 2.09733 0.00040 0.00099 0.00338 0.00437 2.10170 A4 2.18376 0.00048 -0.00028 0.00135 0.00107 2.18483 A5 1.99866 -0.00053 0.00071 -0.00160 -0.00090 1.99776 A6 2.10077 0.00006 -0.00043 0.00025 -0.00017 2.10060 A7 2.14185 0.00021 0.00067 0.00323 0.00391 2.14575 A8 2.16698 -0.00016 -0.00025 -0.00193 -0.00218 2.16479 A9 1.97436 -0.00005 -0.00042 -0.00130 -0.00172 1.97264 A10 2.15918 0.00014 0.00076 -0.00126 -0.00050 2.15867 A11 1.98401 -0.00068 0.00012 -0.00560 -0.00548 1.97853 A12 4.14319 -0.00054 0.00088 -0.00687 -0.00599 4.13720 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003383 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.010403 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-3.405369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874390 -0.110935 0.000000 2 6 0 -4.989723 1.351446 0.000000 3 6 0 -3.961441 2.204865 0.000000 4 6 0 -3.727901 -0.794991 0.000000 5 1 0 -6.018197 1.724842 0.000000 6 1 0 -5.833978 -0.637577 0.000000 7 1 0 -4.088758 3.280820 0.000000 8 1 0 -2.927178 1.902901 0.000000 9 1 0 -2.756374 -0.331708 0.000000 10 1 0 -3.687733 -1.873244 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466922 0.000000 3 C 2.489258 1.336296 0.000000 4 C 1.335054 2.489857 3.008933 0.000000 5 H 2.162955 1.094159 2.112029 3.405146 0.000000 6 H 1.094606 2.160782 3.403802 2.111952 2.369591 7 H 3.481554 2.129371 1.083462 4.091754 2.478670 8 H 2.801281 2.134993 1.077443 2.814211 3.096144 9 H 2.129491 2.796579 2.808272 1.076334 3.856021 10 H 2.124591 3.477615 4.087284 1.079001 4.286874 6 7 8 9 10 6 H 0.000000 7 H 4.289479 0.000000 8 H 3.860508 1.802201 0.000000 9 H 3.092766 3.850403 2.241128 0.000000 10 H 2.476538 5.169642 3.851976 1.801045 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.934549 0.000000 2 6 0 -0.909464 0.216423 0.000000 3 6 0 -0.529852 1.497665 0.000000 4 6 0 1.333245 -0.865076 0.000000 5 1 0 -1.971805 -0.045526 0.000000 6 1 0 -0.504343 -1.906042 0.000000 7 1 0 -1.234276 2.320875 0.000000 8 1 0 0.497556 1.822191 0.000000 9 1 0 1.882760 0.060412 0.000000 10 1 0 1.966534 -1.738683 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7042849 5.8723474 4.5747991 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7213928133 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 5 Cut=1.00D-07 Err=1.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469387601606E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 -0.000980400 -0.000521647 0.000000000 2 6 0.001382400 0.001723696 0.000000000 3 6 -0.002451421 0.001469224 0.000000000 4 6 -0.001562748 -0.000346755 0.000000000 5 1 -0.000165750 -0.000007228 0.000000000 6 1 -0.000041501 -0.000181626 0.000000000 7 1 0.000046355 -0.001442387 0.000000000 8 1 0.001344152 -0.000602652 0.000000000 9 1 0.002236218 0.000696518 0.000000000 10 1 0.000192695 -0.000787145 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451421 RMS 0.000953997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318268 RMS 0.000660066 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.87D-05 DEPred=-3.41D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.0076D+00 4.7284D-02 Trust test= 1.14D+00 RLast= 1.58D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00356 0.00470 0.00470 0.00858 Eigenvalues --- 0.01454 0.01982 0.08022 0.11858 0.13515 Eigenvalues --- 0.16097 0.16252 0.16525 0.21813 0.22089 Eigenvalues --- 0.26765 0.37646 0.39997 0.45713 0.47814 Eigenvalues --- 0.52022 0.57387 0.65996 0.83947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.14194790D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15815 -0.15815 Iteration 1 RMS(Cart)= 0.00214099 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77208 0.00112 -0.00039 0.00259 0.00220 2.77428 R2 2.52289 0.00097 -0.00067 0.00194 0.00127 2.52415 R3 2.06850 0.00012 -0.00024 -0.00035 -0.00059 2.06791 R4 2.52523 -0.00118 0.00058 -0.00322 -0.00264 2.52259 R5 2.06766 0.00015 -0.00024 -0.00028 -0.00053 2.06714 R6 2.04745 -0.00144 -0.00089 -0.00390 -0.00479 2.04265 R7 2.03607 0.00146 0.00116 0.00464 0.00580 2.04187 R8 2.03398 0.00232 0.00003 0.00390 0.00393 2.03791 R9 2.03902 0.00079 0.00012 0.00168 0.00179 2.04081 A1 2.18745 0.00002 -0.00026 -0.00049 -0.00075 2.18670 A2 1.99403 0.00013 -0.00043 -0.00104 -0.00147 1.99256 A3 2.10170 -0.00015 0.00069 0.00153 0.00222 2.10392 A4 2.18483 0.00033 0.00017 0.00129 0.00146 2.18629 A5 1.99776 -0.00023 -0.00014 -0.00088 -0.00102 1.99674 A6 2.10060 -0.00010 -0.00003 -0.00041 -0.00044 2.10016 A7 2.14575 -0.00003 0.00062 0.00163 0.00225 2.14800 A8 2.16479 -0.00019 -0.00035 -0.00212 -0.00246 2.16233 A9 1.97264 0.00022 -0.00027 0.00049 0.00022 1.97286 A10 2.15867 0.00034 -0.00008 0.00140 0.00132 2.15999 A11 1.97853 -0.00034 -0.00087 -0.00449 -0.00536 1.97317 A12 4.13720 0.00000 -0.00095 -0.00309 -0.00404 4.13316 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.007202 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-1.773272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875593 -0.110995 0.000000 2 6 0 -4.989957 1.352630 0.000000 3 6 0 -3.963377 2.205911 0.000000 4 6 0 -3.728511 -0.795365 0.000000 5 1 0 -6.018282 1.725625 0.000000 6 1 0 -5.836059 -0.635381 0.000000 7 1 0 -4.088773 3.279538 0.000000 8 1 0 -2.926694 1.901296 0.000000 9 1 0 -2.754505 -0.332447 0.000000 10 1 0 -3.683921 -1.874394 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468086 0.000000 3 C 2.490018 1.334899 0.000000 4 C 1.335725 2.491010 3.010452 0.000000 5 H 2.163078 1.093881 2.110286 3.405649 0.000000 6 H 1.094292 2.160573 3.402922 2.113612 2.368027 7 H 3.480632 2.127230 1.080925 4.090798 2.477428 8 H 2.801343 2.134969 1.080510 2.813342 3.096575 9 H 2.132617 2.799416 2.811518 1.078416 3.858484 10 H 2.128300 3.481295 4.089864 1.079950 4.290615 6 7 8 9 10 6 H 0.000000 7 H 4.287143 0.000000 8 H 3.859940 1.802770 0.000000 9 H 3.096408 3.850546 2.240370 0.000000 10 H 2.483315 5.169809 3.850874 1.800394 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.935147 0.000000 2 6 0 -0.909657 0.217155 0.000000 3 6 0 -0.531722 1.497436 0.000000 4 6 0 1.333895 -0.865251 0.000000 5 1 0 -1.971580 -0.045327 0.000000 6 1 0 -0.506069 -1.905389 0.000000 7 1 0 -1.233475 2.319594 0.000000 8 1 0 0.499085 1.821379 0.000000 9 1 0 1.885426 0.061460 0.000000 10 1 0 1.971521 -1.736873 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7016623 5.8675209 4.5717415 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7099711943 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000161 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469200532880E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.000239473 -0.000386970 0.000000000 2 6 0.000154130 -0.000035408 0.000000000 3 6 0.000445193 0.000777486 0.000000000 4 6 -0.001358400 0.000054739 0.000000000 5 1 -0.000411765 -0.000005923 0.000000000 6 1 0.000040990 -0.000372489 0.000000000 7 1 -0.000055408 -0.000241834 0.000000000 8 1 0.000082900 -0.000129183 0.000000000 9 1 0.001121490 0.000529739 0.000000000 10 1 -0.000258603 -0.000190159 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358400 RMS 0.000404951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240304 RMS 0.000313791 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -1.87D-05 DEPred=-1.77D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 2.0076D+00 3.7737D-02 Trust test= 1.05D+00 RLast= 1.26D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00356 0.00470 0.00470 0.00860 Eigenvalues --- 0.01454 0.01982 0.09356 0.11810 0.13790 Eigenvalues --- 0.15734 0.16143 0.16357 0.21578 0.21997 Eigenvalues --- 0.27516 0.33546 0.37942 0.43875 0.46152 Eigenvalues --- 0.48489 0.57687 0.69122 0.84406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.54919696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04369 0.00951 -0.05320 Iteration 1 RMS(Cart)= 0.00146206 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77428 0.00035 -0.00004 0.00060 0.00056 2.77484 R2 2.52415 -0.00063 -0.00017 -0.00101 -0.00118 2.52297 R3 2.06791 0.00014 -0.00011 0.00037 0.00026 2.06817 R4 2.52259 0.00062 0.00008 0.00071 0.00078 2.52338 R5 2.06714 0.00039 -0.00010 0.00092 0.00082 2.06796 R6 2.04265 -0.00023 -0.00051 -0.00020 -0.00071 2.04195 R7 2.04187 0.00012 0.00064 0.00020 0.00084 2.04271 R8 2.03791 0.00124 0.00018 0.00348 0.00367 2.04158 R9 2.04081 0.00018 0.00012 0.00076 0.00088 2.04169 A1 2.18670 -0.00002 -0.00012 -0.00031 -0.00043 2.18628 A2 1.99256 0.00037 -0.00021 0.00189 0.00169 1.99425 A3 2.10392 -0.00035 0.00033 -0.00159 -0.00126 2.10266 A4 2.18629 0.00009 0.00012 0.00040 0.00052 2.18680 A5 1.99674 -0.00020 -0.00009 -0.00121 -0.00130 1.99544 A6 2.10016 0.00010 -0.00003 0.00081 0.00078 2.10094 A7 2.14800 -0.00004 0.00031 -0.00044 -0.00013 2.14786 A8 2.16233 -0.00008 -0.00022 -0.00059 -0.00082 2.16151 A9 1.97286 0.00013 -0.00008 0.00103 0.00095 1.97381 A10 2.15999 0.00019 0.00003 0.00201 0.00204 2.16203 A11 1.97317 0.00018 -0.00053 0.00119 0.00066 1.97383 A12 4.13316 0.00036 -0.00050 0.00320 0.00270 4.13586 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.005464 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-5.035695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875547 -0.111033 0.000000 2 6 0 -4.989722 1.352906 0.000000 3 6 0 -3.963139 2.206833 0.000000 4 6 0 -3.728808 -0.794758 0.000000 5 1 0 -6.018884 1.724860 0.000000 6 1 0 -5.835325 -0.636964 0.000000 7 1 0 -4.089033 3.280026 0.000000 8 1 0 -2.926164 1.901629 0.000000 9 1 0 -2.752236 -0.332722 0.000000 10 1 0 -3.686813 -1.874358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468384 0.000000 3 C 2.490982 1.335314 0.000000 4 C 1.335100 2.490454 3.010725 0.000000 5 H 2.162804 1.094315 2.111489 3.404839 0.000000 6 H 1.094430 2.162088 3.404741 2.112418 2.368947 7 H 3.481075 2.127212 1.080552 4.090676 2.478481 8 H 2.801946 2.135268 1.080957 2.813315 3.097768 9 H 2.134853 2.801372 2.813472 1.080356 3.860652 10 H 2.126595 3.480345 4.090535 1.080416 4.288698 6 7 8 9 10 6 H 0.000000 7 H 4.288630 0.000000 8 H 3.861045 1.803397 0.000000 9 H 3.098064 3.852139 2.241111 0.000000 10 H 2.479364 5.170054 3.851839 1.802796 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909776 -0.217518 0.000000 2 6 0 0.000000 0.935069 0.000000 3 6 0 1.333496 0.865404 0.000000 4 6 0 -0.531697 -1.497966 0.000000 5 1 0 -0.503342 1.906755 0.000000 6 1 0 -1.971590 0.047680 0.000000 7 1 0 1.969454 1.738988 0.000000 8 1 0 1.887882 -0.062563 0.000000 9 1 0 0.499082 -1.821486 0.000000 10 1 0 -1.233617 -2.319311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6995623 5.8661433 4.5708027 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7031257919 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784956 0.000000 0.000000 0.619552 Ang= 76.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 7 Cut=1.00D-07 Err=8.53D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469147224059E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 -0.000116491 0.000311879 0.000000000 2 6 0.000194718 0.000090405 0.000000000 3 6 0.000126491 0.000078404 0.000000000 4 6 0.000004824 -0.000358300 0.000000000 5 1 -0.000140537 0.000034663 0.000000000 6 1 0.000003659 -0.000154781 0.000000000 7 1 -0.000039061 -0.000104364 0.000000000 8 1 -0.000136115 -0.000022858 0.000000000 9 1 0.000123040 0.000145918 0.000000000 10 1 -0.000020529 -0.000020965 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358300 RMS 0.000118485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211693 RMS 0.000079464 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 DE= -5.33D-06 DEPred=-5.04D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-03 DXNew= 2.0076D+00 1.8779D-02 Trust test= 1.06D+00 RLast= 6.26D-03 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00356 0.00470 0.00470 0.00859 Eigenvalues --- 0.01454 0.01982 0.09784 0.12575 0.13162 Eigenvalues --- 0.15151 0.16173 0.16609 0.21794 0.22347 Eigenvalues --- 0.28475 0.30639 0.38073 0.42875 0.46028 Eigenvalues --- 0.48384 0.57460 0.75792 0.84513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.80033520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10702 -0.08472 -0.08533 0.06303 Iteration 1 RMS(Cart)= 0.00034984 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.44D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77484 0.00008 0.00026 -0.00024 0.00002 2.77486 R2 2.52297 0.00021 0.00017 0.00012 0.00029 2.52327 R3 2.06817 0.00007 0.00011 0.00011 0.00022 2.06839 R4 2.52338 -0.00007 -0.00020 0.00009 -0.00011 2.52326 R5 2.06796 0.00014 0.00017 0.00028 0.00045 2.06840 R6 2.04195 -0.00010 0.00017 -0.00011 0.00006 2.04201 R7 2.04271 -0.00012 -0.00024 0.00002 -0.00022 2.04249 R8 2.04158 0.00017 0.00047 0.00022 0.00069 2.04227 R9 2.04169 0.00002 0.00009 0.00003 0.00012 2.04181 A1 2.18628 0.00007 0.00004 0.00028 0.00032 2.18660 A2 1.99425 0.00011 0.00032 0.00058 0.00090 1.99515 A3 2.10266 -0.00018 -0.00036 -0.00087 -0.00123 2.10143 A4 2.18680 -0.00001 0.00002 -0.00002 0.00000 2.18680 A5 1.99544 -0.00001 -0.00011 -0.00015 -0.00025 1.99518 A6 2.10094 0.00002 0.00009 0.00017 0.00026 2.10120 A7 2.14786 -0.00003 -0.00021 -0.00012 -0.00033 2.14753 A8 2.16151 -0.00005 0.00000 -0.00027 -0.00027 2.16124 A9 1.97381 0.00008 0.00022 0.00039 0.00060 1.97441 A10 2.16203 -0.00009 0.00028 -0.00096 -0.00068 2.16135 A11 1.97383 0.00007 0.00030 0.00013 0.00043 1.97426 A12 4.13586 -0.00002 0.00058 -0.00082 -0.00025 4.13562 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.965364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3351 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.0944 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3353 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0943 -DE/DX = 0.0001 ! ! R6 R(3,7) 1.0806 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.081 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0804 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.2644 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 114.262 -DE/DX = 0.0001 ! ! A3 A(4,1,6) 120.4736 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 125.2947 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.3302 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.3752 -DE/DX = 0.0 ! ! A7 A(2,3,7) 123.0636 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.8455 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.0909 -DE/DX = 0.0001 ! ! A10 A(1,4,9) 123.8753 -DE/DX = -0.0001 ! ! A11 A(9,4,10) 113.0922 -DE/DX = 0.0001 ! ! A12 L(1,4,10,9,-1) 236.9675 -DE/DX = 0.0 ! ! A13 L(1,4,10,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,4,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,7) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(1,4,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875547 -0.111033 0.000000 2 6 0 -4.989722 1.352906 0.000000 3 6 0 -3.963139 2.206833 0.000000 4 6 0 -3.728808 -0.794758 0.000000 5 1 0 -6.018884 1.724860 0.000000 6 1 0 -5.835325 -0.636964 0.000000 7 1 0 -4.089033 3.280026 0.000000 8 1 0 -2.926164 1.901629 0.000000 9 1 0 -2.752236 -0.332722 0.000000 10 1 0 -3.686813 -1.874358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468384 0.000000 3 C 2.490982 1.335314 0.000000 4 C 1.335100 2.490454 3.010725 0.000000 5 H 2.162804 1.094315 2.111489 3.404839 0.000000 6 H 1.094430 2.162088 3.404741 2.112418 2.368947 7 H 3.481075 2.127212 1.080552 4.090676 2.478481 8 H 2.801946 2.135268 1.080957 2.813315 3.097768 9 H 2.134853 2.801372 2.813472 1.080356 3.860652 10 H 2.126595 3.480345 4.090535 1.080416 4.288698 6 7 8 9 10 6 H 0.000000 7 H 4.288630 0.000000 8 H 3.861045 1.803397 0.000000 9 H 3.098064 3.852139 2.241111 0.000000 10 H 2.479364 5.170054 3.851839 1.802796 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909776 -0.217518 0.000000 2 6 0 0.000000 0.935069 0.000000 3 6 0 1.333496 0.865404 0.000000 4 6 0 -0.531697 -1.497966 0.000000 5 1 0 -0.503342 1.906755 0.000000 6 1 0 -1.971590 0.047680 0.000000 7 1 0 1.969454 1.738988 0.000000 8 1 0 1.887882 -0.062563 0.000000 9 1 0 0.499082 -1.821486 0.000000 10 1 0 -1.233617 -2.319311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6995623 5.8661433 4.5708027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03451 -0.94037 -0.80974 -0.67678 -0.62057 Alpha occ. eigenvalues -- -0.55089 -0.52083 -0.45609 -0.43931 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18996 0.21346 Alpha virt. eigenvalues -- 0.21562 0.21589 0.23008 0.23269 0.23406 Alpha virt. eigenvalues -- 0.24476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03451 -0.94037 -0.80974 -0.67678 -0.62057 1 1 C 1S 0.50486 -0.32658 -0.29130 0.30663 -0.01061 2 1PX 0.11094 0.05345 0.05440 -0.21155 -0.43089 3 1PY -0.01492 0.24188 -0.32535 -0.04386 -0.05100 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50442 0.32758 -0.29075 -0.30677 -0.01075 6 1PX 0.03994 0.22268 0.32920 0.00682 -0.05055 7 1PY -0.10448 0.10821 0.02298 -0.21609 0.43092 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.37144 0.47560 0.36580 0.23658 0.05423 10 1PX -0.15388 -0.09579 0.16586 0.34246 0.11683 11 1PY -0.02158 0.04962 -0.01556 -0.09801 0.37094 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.37225 -0.47529 0.36559 -0.23607 0.05431 14 1PX -0.01486 0.07047 0.05393 -0.17508 -0.33384 15 1PY 0.15480 -0.08123 -0.15805 0.31016 -0.20002 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.17942 0.14437 -0.20622 -0.26410 0.26165 18 6 H 1S 0.17954 -0.14371 -0.20677 0.26377 0.26161 19 7 H 1S 0.12379 0.21218 0.21790 0.19487 0.26261 20 8 H 1S 0.15081 0.16813 0.23397 0.26264 -0.14093 21 9 H 1S 0.15119 -0.16818 0.23415 -0.26255 -0.14094 22 10 H 1S 0.12415 -0.21217 0.21785 -0.19446 0.26285 6 7 8 9 10 O O O O O Eigenvalues -- -0.55089 -0.52083 -0.45609 -0.43931 -0.43743 1 1 C 1S 0.01046 0.04927 0.08359 -0.05102 0.00000 2 1PX 0.06168 0.23513 -0.27761 -0.37861 0.00000 3 1PY -0.42704 -0.16775 0.22403 -0.23876 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55591 5 2 C 1S 0.01055 -0.04930 -0.08372 -0.05123 0.00000 6 1PX 0.42912 -0.21796 0.28350 0.14370 0.00000 7 1PY 0.03963 0.18976 -0.21703 0.42410 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.55563 9 3 C 1S -0.01537 -0.04087 0.03633 0.00189 0.00000 10 1PX -0.42366 0.28034 -0.23968 -0.10847 0.00000 11 1PY 0.18359 0.41064 0.33043 -0.33258 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.43695 13 4 C 1S -0.01526 0.04083 -0.03623 0.00201 0.00000 14 1PX -0.27775 0.33401 0.37705 0.29755 0.00000 15 1PY 0.36963 0.36799 -0.15523 0.18336 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.43739 17 5 H 1S -0.11630 0.16750 -0.31655 0.23589 0.00000 18 6 H 1S -0.11711 -0.16743 0.31685 0.23532 0.00000 19 7 H 1S -0.08479 0.33746 0.11969 -0.27516 0.00000 20 8 H 1S -0.28163 -0.15323 -0.28851 0.20883 0.00000 21 9 H 1S -0.28210 0.15305 0.28829 0.20822 0.00000 22 10 H 1S -0.08450 -0.33734 -0.12032 -0.27508 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07397 0.16133 0.18996 1 1 C 1S 0.00000 0.00000 0.00000 0.27575 -0.02286 2 1PX 0.00000 0.00000 0.00000 0.38198 0.30601 3 1PY 0.00000 0.00000 0.00000 0.44330 -0.26116 4 1PZ -0.42452 -0.43711 0.56540 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 -0.02202 6 1PX 0.00000 0.00000 0.00000 0.34238 0.32597 7 1PY 0.00000 0.00000 0.00000 0.47394 -0.23744 8 1PZ 0.42496 -0.43723 -0.56526 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.01003 -0.09296 10 1PX 0.00000 0.00000 0.00000 0.08242 0.26723 11 1PY 0.00000 0.00000 0.00000 0.11503 -0.18237 12 1PZ 0.56547 0.55584 0.42468 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.00982 -0.09244 14 1PX 0.00000 0.00000 0.00000 0.09266 0.23833 15 1PY 0.00000 0.00000 0.00000 0.10717 -0.21653 16 1PZ -0.56519 0.55570 -0.42480 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 -0.05675 0.39914 18 6 H 1S 0.00000 0.00000 0.00000 0.05746 0.39906 19 7 H 1S 0.00000 0.00000 0.00000 -0.22261 0.08109 20 8 H 1S 0.00000 0.00000 0.00000 0.09299 -0.24272 21 9 H 1S 0.00000 0.00000 0.00000 -0.09312 -0.24169 22 10 H 1S 0.00000 0.00000 0.00000 0.22273 0.08065 16 17 18 19 20 V V V V V Eigenvalues -- 0.21346 0.21562 0.21589 0.23008 0.23269 1 1 C 1S -0.34995 -0.31239 -0.23980 -0.02073 -0.03949 2 1PX 0.17760 -0.15409 -0.02280 -0.08403 -0.25340 3 1PY -0.13208 0.32900 0.21120 0.11751 -0.10528 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.34584 0.28702 -0.27373 -0.01979 0.04097 6 1PX -0.17199 0.33203 -0.24383 -0.13687 -0.04278 7 1PY 0.14077 -0.07467 -0.02089 0.05574 -0.26984 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.12976 -0.16080 0.12775 0.42784 0.19001 10 1PX 0.03202 0.42172 -0.36867 0.16925 0.17378 11 1PY 0.18364 -0.15082 -0.29304 -0.06501 0.34045 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.13063 0.17317 0.10919 0.42413 -0.19208 14 1PX 0.17235 -0.22402 0.21990 0.10244 0.29280 15 1PY 0.07925 0.41624 0.38575 -0.14856 0.24857 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.45115 -0.01533 0.10399 -0.07390 0.15805 18 6 H 1S 0.45396 0.02370 0.09715 -0.07132 -0.15937 19 7 H 1S -0.06300 0.01752 0.33854 -0.32723 -0.45878 20 8 H 1S 0.26120 -0.22217 -0.17377 -0.39212 0.05534 21 9 H 1S -0.26191 0.20404 -0.19115 -0.38939 -0.05559 22 10 H 1S 0.06709 0.01609 0.33731 -0.32417 0.46173 21 22 V V Eigenvalues -- 0.23406 0.24476 1 1 C 1S -0.30116 -0.02329 2 1PX 0.22171 0.23699 3 1PY 0.13488 -0.18736 4 1PZ 0.00000 0.00000 5 2 C 1S -0.30148 0.02348 6 1PX -0.07904 -0.23583 7 1PY -0.24997 0.18628 8 1PZ 0.00000 0.00000 9 3 C 1S 0.14424 0.36356 10 1PX -0.15334 0.07789 11 1PY 0.30199 -0.16536 12 1PZ 0.00000 0.00000 13 4 C 1S 0.14338 -0.36746 14 1PX -0.32847 -0.18069 15 1PY 0.08044 0.03820 16 1PZ 0.00000 0.00000 17 5 H 1S 0.33739 -0.21774 18 6 H 1S 0.33456 0.21859 19 7 H 1S -0.24220 -0.15130 20 8 H 1S 0.18662 -0.41082 21 9 H 1S 0.18696 0.41502 22 10 H 1S -0.24019 0.15329 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10532 2 1PX -0.05849 1.05610 3 1PY 0.02704 -0.02550 0.97361 4 1PZ 0.00000 0.00000 0.00000 0.97852 5 2 C 1S 0.26345 0.31776 0.35509 0.00000 1.10536 6 1PX -0.27143 -0.20662 -0.33810 0.00000 -0.03999 7 1PY -0.39126 -0.39555 -0.38176 0.00000 0.05045 8 1PZ 0.00000 0.00000 0.00000 0.25696 0.00000 9 3 C 1S -0.00324 -0.01649 -0.00310 0.00000 0.32472 10 1PX 0.00786 0.02287 0.02056 0.00000 -0.51240 11 1PY 0.02037 0.00475 0.01782 0.00000 0.01407 12 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 13 4 C 1S 0.32483 0.16055 -0.48161 0.00000 -0.00325 14 1PX -0.13296 0.06002 0.20086 0.00000 -0.01800 15 1PY 0.49523 0.21560 -0.54414 0.00000 -0.01240 16 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 17 5 H 1S -0.02342 -0.01938 -0.01618 0.00000 0.56178 18 6 H 1S 0.56182 -0.78237 0.19564 0.00000 -0.02338 19 7 H 1S 0.05296 0.05525 0.05750 0.00000 -0.01493 20 8 H 1S -0.02033 -0.01753 -0.02112 0.00000 0.00421 21 9 H 1S 0.00420 -0.00698 0.01850 0.00000 -0.02036 22 10 H 1S -0.01486 -0.00964 0.00494 0.00000 0.05302 6 7 8 9 10 6 1PX 0.98965 7 1PY -0.04140 1.04016 8 1PZ 0.00000 0.00000 0.97862 9 3 C 1S 0.50584 -0.04428 0.00000 1.12022 10 1PX -0.60577 0.05658 0.00000 0.06290 1.03716 11 1PY 0.04163 0.12146 0.00000 -0.00281 -0.00006 12 1PZ 0.00000 0.00000 0.96617 0.00000 0.00000 13 4 C 1S -0.00080 0.01670 0.00000 -0.01939 0.00151 14 1PX 0.01240 0.00225 0.00000 -0.01384 -0.01164 15 1PY 0.01808 0.02825 0.00000 -0.00486 0.00895 16 1PZ 0.00000 0.00000 0.00569 0.00000 0.00000 17 5 H 1S -0.37172 0.71574 0.00000 -0.00907 0.02200 18 6 H 1S 0.01111 0.02259 0.00000 0.03978 -0.05210 19 7 H 1S -0.00714 0.00818 0.00000 0.55657 0.45174 20 8 H 1S -0.01967 0.00255 0.00000 0.55313 0.39166 21 9 H 1S 0.01648 0.02197 0.00000 0.00203 -0.00791 22 10 H 1S -0.04312 -0.06709 0.00000 0.00667 0.00274 11 12 13 14 15 11 1PY 1.14499 12 1PZ 0.00000 1.02137 13 4 C 1S 0.01460 0.00000 1.12004 14 1PX 0.01620 0.00000 0.01741 1.13921 15 1PY -0.00562 0.00000 -0.06052 0.02440 1.04302 16 1PZ 0.00000 -0.25696 0.00000 0.00000 0.00000 17 5 H 1S -0.01236 0.00000 0.03978 -0.01128 0.05087 18 6 H 1S -0.00084 0.00000 -0.00914 0.01727 -0.01862 19 7 H 1S 0.67370 0.00000 0.00667 0.00520 -0.00158 20 8 H 1S -0.71196 0.00000 0.00204 0.00738 0.00990 21 9 H 1S -0.00946 0.00000 0.55334 0.78335 -0.21542 22 10 H 1S -0.00470 0.00000 0.55641 -0.55035 -0.59600 16 17 18 19 20 16 1PZ 1.02149 17 5 H 1S 0.00000 0.86239 18 6 H 1S 0.00000 -0.01264 0.86234 19 7 H 1S 0.00000 -0.02251 -0.01325 0.85175 20 8 H 1S 0.00000 0.08904 0.00663 -0.00065 0.84847 21 9 H 1S 0.00000 0.00664 0.08906 -0.00268 0.03304 22 10 H 1S 0.00000 -0.01326 -0.02254 0.00713 -0.00268 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00056 0.85176 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10532 2 1PX 0.00000 1.05610 3 1PY 0.00000 0.00000 0.97361 4 1PZ 0.00000 0.00000 0.00000 0.97852 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10536 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98965 7 1PY 0.00000 1.04016 8 1PZ 0.00000 0.00000 0.97862 9 3 C 1S 0.00000 0.00000 0.00000 1.12022 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03716 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.14499 12 1PZ 0.00000 1.02137 13 4 C 1S 0.00000 0.00000 1.12004 14 1PX 0.00000 0.00000 0.00000 1.13921 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04302 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02149 17 5 H 1S 0.00000 0.86239 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.85175 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.84848 22 10 H 1S 0.00000 0.85176 Gross orbital populations: 1 1 1 C 1S 1.10532 2 1PX 1.05610 3 1PY 0.97361 4 1PZ 0.97852 5 2 C 1S 1.10536 6 1PX 0.98965 7 1PY 1.04016 8 1PZ 0.97862 9 3 C 1S 1.12022 10 1PX 1.03716 11 1PY 1.14499 12 1PZ 1.02137 13 4 C 1S 1.12004 14 1PX 1.13921 15 1PY 1.04302 16 1PZ 1.02149 17 5 H 1S 0.86239 18 6 H 1S 0.86234 19 7 H 1S 0.85175 20 8 H 1S 0.84847 21 9 H 1S 0.84848 22 10 H 1S 0.85176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323752 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862387 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862336 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851747 0.000000 0.000000 0.000000 8 H 0.000000 0.848472 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.851762 Mulliken charges: 1 1 C -0.113541 2 C -0.113790 3 C -0.323737 4 C -0.323752 5 H 0.137613 6 H 0.137664 7 H 0.148253 8 H 0.151528 9 H 0.151523 10 H 0.148238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024123 2 C 0.023824 3 C -0.023956 4 C -0.023991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0560 Y= 0.0446 Z= 0.0000 Tot= 0.0716 N-N= 7.070312579192D+01 E-N=-1.145205779943D+02 KE=-1.311541646347D+01 Symmetry A' KE=-1.164068088989D+01 Symmetry A" KE=-1.474735573584D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034515 -1.014507 2 O -0.940366 -0.918029 3 O -0.809742 -0.795669 4 O -0.676776 -0.666303 5 O -0.620568 -0.583964 6 O -0.550890 -0.482211 7 O -0.520831 -0.489546 8 O -0.456087 -0.443575 9 O -0.439313 -0.426536 10 O -0.437427 -0.402463 11 O -0.351698 -0.334904 12 V 0.011057 -0.246693 13 V 0.073968 -0.204905 14 V 0.161328 -0.165080 15 V 0.189959 -0.192058 16 V 0.213463 -0.227072 17 V 0.215620 -0.130209 18 V 0.215891 -0.165374 19 V 0.230078 -0.221707 20 V 0.232686 -0.178916 21 V 0.234057 -0.179086 22 V 0.244761 -0.191778 Total kinetic energy from orbitals=-1.311541646347D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RPM6|ZDO|C4H6|YG5515|15-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-4.875547391,-0.1110325044,0.|C,-4.9 897217931,1.3529055495,0.|C,-3.9631392527,2.2068329416,0.|C,-3.7288083 766,-0.7947584967,0.|H,-6.0188842767,1.7248604043,0.|H,-5.8353249551,- 0.6369640091,0.|H,-4.0890327364,3.2800256388,0.|H,-2.926164017,1.90162 90211,0.|H,-2.752236383,-0.33272248,0.|H,-3.6868129583,-1.8743582552,0 .||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469147|RMSD=3.940e-009|RM SF=1.185e-004|Dipole=-0.0280968,-0.0020719,0.|PG=CS [SG(C4H6)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:20:44 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\yg5515\Desktop\3rd year lab\ex1\REACTANT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.875547391,-0.1110325044,0. C,0,-4.9897217931,1.3529055495,0. C,0,-3.9631392527,2.2068329416,0. C,0,-3.7288083766,-0.7947584967,0. H,0,-6.0188842767,1.7248604043,0. H,0,-5.8353249551,-0.6369640091,0. H,0,-4.0890327364,3.2800256388,0. H,0,-2.926164017,1.9016290211,0. H,0,-2.752236383,-0.33272248,0. H,0,-3.6868129583,-1.8743582552,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3353 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0806 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.081 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.2644 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.262 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 120.4736 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.2947 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.3302 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 120.3752 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 123.0636 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.8455 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.0909 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 123.8753 calculate D2E/DX2 analytically ! ! A11 A(9,4,10) 113.0922 calculate D2E/DX2 analytically ! ! A12 L(1,4,10,9,-1) 236.9675 calculate D2E/DX2 analytically ! ! A13 L(1,4,10,9,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,9,10) 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 -4.875547 -0.111033 0.000000 2 6 0 -4.989722 1.352906 0.000000 3 6 0 -3.963139 2.206833 0.000000 4 6 0 -3.728808 -0.794758 0.000000 5 1 0 -6.018884 1.724860 0.000000 6 1 0 -5.835325 -0.636964 0.000000 7 1 0 -4.089033 3.280026 0.000000 8 1 0 -2.926164 1.901629 0.000000 9 1 0 -2.752236 -0.332722 0.000000 10 1 0 -3.686813 -1.874358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468384 0.000000 3 C 2.490982 1.335314 0.000000 4 C 1.335100 2.490454 3.010725 0.000000 5 H 2.162804 1.094315 2.111489 3.404839 0.000000 6 H 1.094430 2.162088 3.404741 2.112418 2.368947 7 H 3.481075 2.127212 1.080552 4.090676 2.478481 8 H 2.801946 2.135268 1.080957 2.813315 3.097768 9 H 2.134853 2.801372 2.813472 1.080356 3.860652 10 H 2.126595 3.480345 4.090535 1.080416 4.288698 6 7 8 9 10 6 H 0.000000 7 H 4.288630 0.000000 8 H 3.861045 1.803397 0.000000 9 H 3.098064 3.852139 2.241111 0.000000 10 H 2.479364 5.170054 3.851839 1.802796 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909776 -0.217518 0.000000 2 6 0 0.000000 0.935069 0.000000 3 6 0 1.333496 0.865404 0.000000 4 6 0 -0.531697 -1.497966 0.000000 5 1 0 -0.503342 1.906755 0.000000 6 1 0 -1.971590 0.047680 0.000000 7 1 0 1.969454 1.738988 0.000000 8 1 0 1.887882 -0.062563 0.000000 9 1 0 0.499082 -1.821486 0.000000 10 1 0 -1.233617 -2.319311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6995623 5.8661433 4.5708027 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.719228194173 -0.411049095195 0.000000000000 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 1.767025147489 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.519941430075 1.635376684079 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.004761960868 -2.830745586814 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.951179470550 3.603244096268 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -3.725764230929 0.090101779828 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.721727837749 3.286211394654 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.567579476641 -0.118227097629 0.000000000000 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 0.943127441260 -3.442110571584 0.000000000000 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 -2.331198704376 -4.382862498890 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7031257919 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\REACTANT.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') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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. SCF Done: E(RPM6) = 0.469147224060E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-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 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.55D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.78D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.94D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.56D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03451 -0.94037 -0.80974 -0.67678 -0.62057 Alpha occ. eigenvalues -- -0.55089 -0.52083 -0.45609 -0.43931 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18996 0.21346 Alpha virt. eigenvalues -- 0.21562 0.21589 0.23008 0.23269 0.23406 Alpha virt. eigenvalues -- 0.24476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03451 -0.94037 -0.80974 -0.67678 -0.62057 1 1 C 1S 0.50486 -0.32658 -0.29130 0.30663 -0.01061 2 1PX 0.11094 0.05345 0.05440 -0.21155 -0.43089 3 1PY -0.01492 0.24188 -0.32535 -0.04386 -0.05100 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.50442 0.32758 -0.29075 -0.30677 -0.01075 6 1PX 0.03994 0.22268 0.32920 0.00682 -0.05055 7 1PY -0.10448 0.10821 0.02298 -0.21609 0.43092 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.37144 0.47560 0.36580 0.23658 0.05423 10 1PX -0.15388 -0.09579 0.16586 0.34246 0.11683 11 1PY -0.02158 0.04962 -0.01556 -0.09801 0.37094 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.37225 -0.47529 0.36559 -0.23607 0.05431 14 1PX -0.01486 0.07047 0.05393 -0.17508 -0.33384 15 1PY 0.15480 -0.08123 -0.15805 0.31016 -0.20002 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.17942 0.14437 -0.20622 -0.26410 0.26165 18 6 H 1S 0.17954 -0.14371 -0.20677 0.26377 0.26161 19 7 H 1S 0.12379 0.21218 0.21790 0.19487 0.26261 20 8 H 1S 0.15081 0.16813 0.23397 0.26264 -0.14093 21 9 H 1S 0.15119 -0.16818 0.23415 -0.26255 -0.14094 22 10 H 1S 0.12415 -0.21217 0.21785 -0.19446 0.26285 6 7 8 9 10 O O O O O Eigenvalues -- -0.55089 -0.52083 -0.45609 -0.43931 -0.43743 1 1 C 1S 0.01046 0.04927 0.08359 -0.05102 0.00000 2 1PX 0.06168 0.23513 -0.27761 -0.37861 0.00000 3 1PY -0.42704 -0.16775 0.22403 -0.23876 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55591 5 2 C 1S 0.01055 -0.04930 -0.08372 -0.05123 0.00000 6 1PX 0.42912 -0.21796 0.28350 0.14370 0.00000 7 1PY 0.03963 0.18976 -0.21703 0.42410 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.55563 9 3 C 1S -0.01537 -0.04087 0.03633 0.00189 0.00000 10 1PX -0.42366 0.28034 -0.23968 -0.10847 0.00000 11 1PY 0.18359 0.41064 0.33043 -0.33258 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.43695 13 4 C 1S -0.01526 0.04083 -0.03623 0.00201 0.00000 14 1PX -0.27775 0.33401 0.37705 0.29755 0.00000 15 1PY 0.36963 0.36799 -0.15523 0.18336 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.43739 17 5 H 1S -0.11630 0.16750 -0.31655 0.23589 0.00000 18 6 H 1S -0.11711 -0.16743 0.31685 0.23532 0.00000 19 7 H 1S -0.08479 0.33746 0.11969 -0.27516 0.00000 20 8 H 1S -0.28163 -0.15323 -0.28851 0.20883 0.00000 21 9 H 1S -0.28210 0.15305 0.28829 0.20822 0.00000 22 10 H 1S -0.08450 -0.33734 -0.12032 -0.27508 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07397 0.16133 0.18996 1 1 C 1S 0.00000 0.00000 0.00000 0.27575 -0.02286 2 1PX 0.00000 0.00000 0.00000 0.38198 0.30601 3 1PY 0.00000 0.00000 0.00000 0.44330 -0.26116 4 1PZ -0.42452 -0.43711 0.56540 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 -0.02202 6 1PX 0.00000 0.00000 0.00000 0.34238 0.32597 7 1PY 0.00000 0.00000 0.00000 0.47394 -0.23744 8 1PZ 0.42496 -0.43723 -0.56526 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.01003 -0.09296 10 1PX 0.00000 0.00000 0.00000 0.08242 0.26723 11 1PY 0.00000 0.00000 0.00000 0.11503 -0.18237 12 1PZ 0.56547 0.55584 0.42468 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 -0.00982 -0.09244 14 1PX 0.00000 0.00000 0.00000 0.09266 0.23833 15 1PY 0.00000 0.00000 0.00000 0.10717 -0.21653 16 1PZ -0.56519 0.55570 -0.42480 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 -0.05675 0.39914 18 6 H 1S 0.00000 0.00000 0.00000 0.05746 0.39906 19 7 H 1S 0.00000 0.00000 0.00000 -0.22261 0.08109 20 8 H 1S 0.00000 0.00000 0.00000 0.09299 -0.24272 21 9 H 1S 0.00000 0.00000 0.00000 -0.09312 -0.24169 22 10 H 1S 0.00000 0.00000 0.00000 0.22273 0.08065 16 17 18 19 20 V V V V V Eigenvalues -- 0.21346 0.21562 0.21589 0.23008 0.23269 1 1 C 1S -0.34995 -0.31239 -0.23980 -0.02073 -0.03949 2 1PX 0.17760 -0.15409 -0.02280 -0.08403 -0.25340 3 1PY -0.13208 0.32900 0.21120 0.11751 -0.10528 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.34584 0.28702 -0.27373 -0.01979 0.04097 6 1PX -0.17199 0.33203 -0.24383 -0.13687 -0.04278 7 1PY 0.14077 -0.07467 -0.02089 0.05574 -0.26984 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.12976 -0.16080 0.12775 0.42784 0.19001 10 1PX 0.03202 0.42172 -0.36867 0.16925 0.17378 11 1PY 0.18364 -0.15082 -0.29304 -0.06501 0.34045 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.13063 0.17317 0.10919 0.42413 -0.19208 14 1PX 0.17235 -0.22402 0.21990 0.10244 0.29280 15 1PY 0.07925 0.41624 0.38575 -0.14856 0.24857 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S -0.45115 -0.01533 0.10399 -0.07390 0.15805 18 6 H 1S 0.45396 0.02370 0.09715 -0.07132 -0.15937 19 7 H 1S -0.06300 0.01752 0.33854 -0.32723 -0.45878 20 8 H 1S 0.26120 -0.22217 -0.17377 -0.39212 0.05534 21 9 H 1S -0.26191 0.20404 -0.19115 -0.38939 -0.05559 22 10 H 1S 0.06709 0.01609 0.33731 -0.32417 0.46173 21 22 V V Eigenvalues -- 0.23406 0.24476 1 1 C 1S -0.30116 -0.02329 2 1PX 0.22171 0.23699 3 1PY 0.13488 -0.18736 4 1PZ 0.00000 0.00000 5 2 C 1S -0.30148 0.02348 6 1PX -0.07904 -0.23583 7 1PY -0.24997 0.18628 8 1PZ 0.00000 0.00000 9 3 C 1S 0.14424 0.36356 10 1PX -0.15334 0.07789 11 1PY 0.30199 -0.16536 12 1PZ 0.00000 0.00000 13 4 C 1S 0.14338 -0.36746 14 1PX -0.32847 -0.18069 15 1PY 0.08044 0.03820 16 1PZ 0.00000 0.00000 17 5 H 1S 0.33739 -0.21774 18 6 H 1S 0.33456 0.21859 19 7 H 1S -0.24220 -0.15130 20 8 H 1S 0.18662 -0.41082 21 9 H 1S 0.18696 0.41502 22 10 H 1S -0.24019 0.15329 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10532 2 1PX -0.05849 1.05610 3 1PY 0.02704 -0.02550 0.97361 4 1PZ 0.00000 0.00000 0.00000 0.97852 5 2 C 1S 0.26345 0.31776 0.35509 0.00000 1.10536 6 1PX -0.27143 -0.20662 -0.33810 0.00000 -0.03999 7 1PY -0.39126 -0.39555 -0.38176 0.00000 0.05045 8 1PZ 0.00000 0.00000 0.00000 0.25696 0.00000 9 3 C 1S -0.00324 -0.01649 -0.00310 0.00000 0.32472 10 1PX 0.00786 0.02287 0.02056 0.00000 -0.51240 11 1PY 0.02037 0.00475 0.01782 0.00000 0.01407 12 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 13 4 C 1S 0.32483 0.16055 -0.48161 0.00000 -0.00325 14 1PX -0.13296 0.06002 0.20086 0.00000 -0.01800 15 1PY 0.49523 0.21560 -0.54414 0.00000 -0.01240 16 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 17 5 H 1S -0.02342 -0.01938 -0.01618 0.00000 0.56178 18 6 H 1S 0.56182 -0.78237 0.19564 0.00000 -0.02338 19 7 H 1S 0.05296 0.05525 0.05750 0.00000 -0.01493 20 8 H 1S -0.02033 -0.01753 -0.02112 0.00000 0.00421 21 9 H 1S 0.00420 -0.00698 0.01850 0.00000 -0.02036 22 10 H 1S -0.01486 -0.00964 0.00494 0.00000 0.05302 6 7 8 9 10 6 1PX 0.98965 7 1PY -0.04140 1.04016 8 1PZ 0.00000 0.00000 0.97862 9 3 C 1S 0.50584 -0.04428 0.00000 1.12022 10 1PX -0.60577 0.05658 0.00000 0.06290 1.03716 11 1PY 0.04163 0.12146 0.00000 -0.00281 -0.00006 12 1PZ 0.00000 0.00000 0.96617 0.00000 0.00000 13 4 C 1S -0.00080 0.01670 0.00000 -0.01939 0.00151 14 1PX 0.01240 0.00225 0.00000 -0.01384 -0.01164 15 1PY 0.01808 0.02825 0.00000 -0.00486 0.00895 16 1PZ 0.00000 0.00000 0.00569 0.00000 0.00000 17 5 H 1S -0.37172 0.71574 0.00000 -0.00907 0.02200 18 6 H 1S 0.01111 0.02259 0.00000 0.03978 -0.05210 19 7 H 1S -0.00714 0.00818 0.00000 0.55657 0.45174 20 8 H 1S -0.01967 0.00255 0.00000 0.55313 0.39166 21 9 H 1S 0.01648 0.02197 0.00000 0.00203 -0.00791 22 10 H 1S -0.04312 -0.06709 0.00000 0.00667 0.00274 11 12 13 14 15 11 1PY 1.14499 12 1PZ 0.00000 1.02137 13 4 C 1S 0.01460 0.00000 1.12004 14 1PX 0.01620 0.00000 0.01741 1.13921 15 1PY -0.00562 0.00000 -0.06052 0.02440 1.04302 16 1PZ 0.00000 -0.25696 0.00000 0.00000 0.00000 17 5 H 1S -0.01236 0.00000 0.03978 -0.01128 0.05087 18 6 H 1S -0.00084 0.00000 -0.00914 0.01727 -0.01862 19 7 H 1S 0.67370 0.00000 0.00667 0.00520 -0.00158 20 8 H 1S -0.71196 0.00000 0.00204 0.00738 0.00990 21 9 H 1S -0.00946 0.00000 0.55334 0.78335 -0.21542 22 10 H 1S -0.00470 0.00000 0.55641 -0.55035 -0.59600 16 17 18 19 20 16 1PZ 1.02149 17 5 H 1S 0.00000 0.86239 18 6 H 1S 0.00000 -0.01264 0.86234 19 7 H 1S 0.00000 -0.02251 -0.01325 0.85175 20 8 H 1S 0.00000 0.08904 0.00663 -0.00065 0.84847 21 9 H 1S 0.00000 0.00664 0.08906 -0.00268 0.03304 22 10 H 1S 0.00000 -0.01326 -0.02254 0.00713 -0.00268 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00056 0.85176 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10532 2 1PX 0.00000 1.05610 3 1PY 0.00000 0.00000 0.97361 4 1PZ 0.00000 0.00000 0.00000 0.97852 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10536 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98965 7 1PY 0.00000 1.04016 8 1PZ 0.00000 0.00000 0.97862 9 3 C 1S 0.00000 0.00000 0.00000 1.12022 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03716 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.14499 12 1PZ 0.00000 1.02137 13 4 C 1S 0.00000 0.00000 1.12004 14 1PX 0.00000 0.00000 0.00000 1.13921 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04302 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02149 17 5 H 1S 0.00000 0.86239 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.85175 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.84848 22 10 H 1S 0.00000 0.85176 Gross orbital populations: 1 1 1 C 1S 1.10532 2 1PX 1.05610 3 1PY 0.97361 4 1PZ 0.97852 5 2 C 1S 1.10536 6 1PX 0.98965 7 1PY 1.04016 8 1PZ 0.97862 9 3 C 1S 1.12022 10 1PX 1.03716 11 1PY 1.14499 12 1PZ 1.02137 13 4 C 1S 1.12004 14 1PX 1.13921 15 1PY 1.04302 16 1PZ 1.02149 17 5 H 1S 0.86239 18 6 H 1S 0.86234 19 7 H 1S 0.85175 20 8 H 1S 0.84847 21 9 H 1S 0.84848 22 10 H 1S 0.85176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323752 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862387 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862336 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851747 0.000000 0.000000 0.000000 8 H 0.000000 0.848472 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.851762 Mulliken charges: 1 1 C -0.113541 2 C -0.113790 3 C -0.323737 4 C -0.323752 5 H 0.137613 6 H 0.137664 7 H 0.148253 8 H 0.151528 9 H 0.151523 10 H 0.148238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024123 2 C 0.023824 3 C -0.023956 4 C -0.023991 APT charges: 1 1 C -0.087721 2 C -0.088354 3 C -0.417413 4 C -0.417726 5 H 0.148722 6 H 0.148815 7 H 0.198293 8 H 0.158512 9 H 0.158590 10 H 0.198281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061094 2 C 0.060368 3 C -0.060608 4 C -0.060855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0560 Y= 0.0446 Z= 0.0000 Tot= 0.0716 N-N= 7.070312579192D+01 E-N=-1.145205779975D+02 KE=-1.311541646085D+01 Symmetry A' KE=-1.164068088727D+01 Symmetry A" KE=-1.474735573583D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034515 -1.014507 2 O -0.940366 -0.918029 3 O -0.809742 -0.795669 4 O -0.676776 -0.666303 5 O -0.620568 -0.583964 6 O -0.550890 -0.482211 7 O -0.520831 -0.489546 8 O -0.456087 -0.443575 9 O -0.439313 -0.426536 10 O -0.437427 -0.402463 11 O -0.351698 -0.334904 12 V 0.011057 -0.246693 13 V 0.073968 -0.204905 14 V 0.161328 -0.165080 15 V 0.189959 -0.192058 16 V 0.213463 -0.227072 17 V 0.215620 -0.130209 18 V 0.215891 -0.165374 19 V 0.230078 -0.221707 20 V 0.232686 -0.178916 21 V 0.234057 -0.179086 22 V 0.244761 -0.191778 Total kinetic energy from orbitals=-1.311541646085D+01 Exact polarizability: 44.233 6.667 47.413 0.000 0.000 6.696 Approx polarizability: 31.796 0.114 31.847 0.000 0.000 4.225 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 --- -85.4111 -9.8763 -8.2447 -6.0518 -0.0015 0.0103 Low frequencies --- 0.0191 283.3610 478.8522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5972686 1.6207081 6.0236519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -85.3689 283.3604 478.8517 Red. masses -- 1.5038 2.5508 1.1352 Frc consts -- 0.0065 0.1207 0.1534 IR Inten -- 0.0000 0.5854 7.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 0.07 2 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 0.07 3 6 0.00 0.00 -0.08 0.09 0.23 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.08 -0.20 -0.14 0.00 0.00 0.00 -0.04 5 1 0.00 0.00 0.50 -0.05 -0.11 0.00 0.00 0.00 -0.22 6 1 0.00 0.00 -0.50 0.09 0.07 0.00 0.00 0.00 -0.22 7 1 0.00 0.00 0.11 -0.13 0.40 0.00 0.00 0.00 -0.54 8 1 0.00 0.00 -0.46 0.32 0.37 0.00 0.00 0.00 0.39 9 1 0.00 0.00 0.47 -0.29 -0.40 0.00 0.00 0.00 0.39 10 1 0.00 0.00 -0.11 -0.42 0.04 0.00 0.00 0.00 -0.55 4 5 6 A' A" A' Frequencies -- 559.1254 680.6985 910.5169 Red. masses -- 2.3528 1.3050 1.5076 Frc consts -- 0.4334 0.3563 0.7364 IR Inten -- 0.1833 0.0005 4.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.00 0.00 0.00 0.12 0.06 0.06 0.00 2 6 -0.07 0.22 0.00 0.00 0.00 -0.12 -0.04 -0.07 0.00 3 6 -0.10 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.11 0.00 4 6 -0.01 -0.10 0.00 0.00 0.00 -0.01 0.09 0.09 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 -0.12 0.06 -0.01 0.00 6 1 0.18 -0.09 0.00 0.00 0.00 0.13 0.02 -0.06 0.00 7 1 0.23 -0.28 0.00 0.00 0.00 0.56 -0.50 0.25 0.00 8 1 -0.45 -0.26 0.00 0.00 0.00 -0.40 0.35 0.19 0.00 9 1 -0.15 -0.49 0.00 0.00 0.00 0.40 -0.10 -0.39 0.00 10 1 -0.33 0.16 0.00 0.00 0.00 -0.56 -0.36 0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.1443 985.0605 1042.0681 Red. masses -- 1.1595 1.4445 1.3551 Frc consts -- 0.6000 0.8259 0.8670 IR Inten -- 40.5642 0.0010 0.7308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.11 4 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.13 5 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 6 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 7 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.44 8 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.47 9 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.54 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.51 10 11 12 A' A" A' Frequencies -- 1043.7914 1049.0729 1132.8498 Red. masses -- 1.5819 1.3261 1.7282 Frc consts -- 1.0155 0.8599 1.3068 IR Inten -- 28.4183 156.6609 0.2378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.00 0.00 0.00 -0.03 0.16 0.05 0.00 2 6 0.01 -0.10 0.00 0.00 0.00 -0.03 -0.01 -0.17 0.00 3 6 0.04 0.11 0.00 0.00 0.00 0.12 -0.07 0.03 0.00 4 6 0.10 0.07 0.00 0.00 0.00 0.11 -0.04 0.06 0.00 5 1 -0.15 -0.18 0.00 0.00 0.00 -0.05 -0.46 -0.37 0.00 6 1 -0.14 -0.19 0.00 0.00 0.00 -0.05 0.26 0.53 0.00 7 1 0.45 -0.24 0.00 0.00 0.00 -0.51 -0.02 -0.04 0.00 8 1 -0.36 -0.18 0.00 0.00 0.00 -0.54 -0.31 -0.15 0.00 9 1 -0.09 -0.40 0.00 0.00 0.00 -0.47 0.07 0.34 0.00 10 1 -0.33 0.38 0.00 0.00 0.00 -0.44 0.04 0.03 0.00 13 14 15 A' A' A' Frequencies -- 1268.3481 1299.2076 1330.8712 Red. masses -- 1.1187 1.2659 1.1003 Frc consts -- 1.0603 1.2589 1.1482 IR Inten -- 0.5109 0.0104 10.2040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 2 6 -0.01 -0.04 0.00 -0.02 -0.09 0.00 0.04 0.00 0.00 3 6 -0.04 0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 4 6 0.05 -0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 5 1 0.58 0.28 0.00 0.56 0.22 0.00 -0.17 -0.11 0.00 6 1 0.14 0.63 0.00 -0.09 -0.59 0.00 -0.07 -0.19 0.00 7 1 -0.08 0.06 0.00 -0.08 0.07 0.00 -0.38 0.30 0.00 8 1 -0.24 -0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.26 0.00 9 1 -0.03 -0.25 0.00 0.07 0.34 0.00 -0.17 -0.44 0.00 10 1 0.08 -0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5929 1774.9253 1778.6511 Red. masses -- 1.2902 9.0118 8.1828 Frc consts -- 1.3887 16.7272 15.2523 IR Inten -- 32.0032 0.2057 0.1458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.00 -0.42 0.00 -0.12 0.46 0.00 2 6 0.05 0.07 0.00 0.51 0.09 0.00 0.38 -0.03 0.00 3 6 0.07 -0.02 0.00 -0.42 0.01 0.00 -0.33 0.02 0.00 4 6 0.04 -0.06 0.00 -0.09 0.32 0.00 0.12 -0.40 0.00 5 1 -0.13 -0.04 0.00 0.18 -0.14 0.00 -0.16 -0.24 0.00 6 1 0.01 0.14 0.00 0.13 -0.19 0.00 -0.23 -0.18 0.00 7 1 -0.41 0.34 0.00 -0.13 -0.17 0.00 -0.07 -0.17 0.00 8 1 -0.35 -0.26 0.00 -0.08 0.23 0.00 -0.06 0.18 0.00 9 1 0.17 0.39 0.00 -0.19 0.02 0.00 0.24 -0.02 0.00 10 1 -0.42 0.32 0.00 0.09 0.14 0.00 -0.18 -0.14 0.00 19 20 21 A' A' A' Frequencies -- 2719.7571 2722.4356 2745.2017 Red. masses -- 1.0805 1.0848 1.0815 Frc consts -- 4.7091 4.7373 4.8021 IR Inten -- 32.5511 2.2139 47.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 2 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 3 6 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 4 6 0.04 0.01 0.00 0.06 0.02 0.00 -0.03 -0.01 0.00 5 1 -0.20 0.37 0.00 0.10 -0.20 0.00 -0.28 0.53 0.00 6 1 0.32 -0.08 0.00 0.37 -0.09 0.00 0.57 -0.15 0.00 7 1 -0.30 -0.35 0.00 0.23 0.28 0.00 0.18 0.22 0.00 8 1 0.29 -0.43 0.00 -0.22 0.32 0.00 -0.13 0.19 0.00 9 1 -0.33 0.13 0.00 -0.49 0.19 0.00 0.23 -0.09 0.00 10 1 -0.19 -0.25 0.00 -0.30 -0.40 0.00 0.18 0.24 0.00 22 23 24 A' A' A' Frequencies -- 2754.8104 2782.7040 2789.3943 Red. masses -- 1.0846 1.0553 1.0544 Frc consts -- 4.8498 4.8146 4.8339 IR Inten -- 133.4032 140.0356 75.2811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 4 6 -0.03 -0.01 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 5 1 0.30 -0.57 0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 6 1 0.61 -0.16 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 7 1 -0.14 -0.17 0.00 0.33 0.45 0.00 0.27 0.37 0.00 8 1 0.12 -0.16 0.00 0.27 -0.46 0.00 0.23 -0.38 0.00 9 1 0.19 -0.08 0.00 -0.42 0.13 0.00 0.52 -0.16 0.00 10 1 0.14 0.18 0.00 0.29 0.34 0.00 -0.36 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18741 307.65379 394.84119 X 0.61958 0.78493 0.00000 Y 0.78493 -0.61958 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99342 0.28153 0.21936 Rotational constants (GHZ): 20.69956 5.86614 4.57080 1 imaginary frequencies ignored. Zero-point vibrational energy 205879.9 (Joules/Mol) 49.20649 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 688.96 804.46 979.37 1310.03 (Kelvin) 1348.34 1417.28 1499.30 1501.78 1509.38 1629.92 1824.87 1869.27 1914.82 1944.64 2553.72 2559.08 3913.12 3916.97 3949.73 3963.55 4003.69 4013.31 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.155 65.595 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.193 3.836 Vibration 1 0.682 1.704 1.513 Vibration 2 0.835 1.297 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.868472D-24 -24.061244 -55.403062 Total V=0 0.101700D+13 12.007319 27.647874 Vib (Bot) 0.150948D-35 -35.821172 -82.481296 Vib (Bot) 1 0.677298D+00 -0.169220 -0.389644 Vib (Bot) 2 0.349610D+00 -0.456416 -1.050938 Vib (Bot) 3 0.278211D+00 -0.555626 -1.279376 Vib (V=0) 0.176763D+01 0.247391 0.569640 Vib (V=0) 1 0.134186D+01 0.127708 0.294058 Vib (V=0) 2 0.111010D+01 0.045364 0.104454 Vib (V=0) 3 0.107219D+01 0.030272 0.069703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368397D+05 4.566316 10.514330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116491 0.000311878 0.000000000 2 6 0.000194718 0.000090406 0.000000000 3 6 0.000126491 0.000078403 0.000000000 4 6 0.000004823 -0.000358300 0.000000000 5 1 -0.000140537 0.000034664 0.000000000 6 1 0.000003659 -0.000154782 0.000000000 7 1 -0.000039060 -0.000104364 0.000000000 8 1 -0.000136116 -0.000022858 0.000000000 9 1 0.000123040 0.000145917 0.000000000 10 1 -0.000020529 -0.000020965 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358300 RMS 0.000118485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211693 RMS 0.000079464 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 0.01674 0.01956 0.02600 0.03794 Eigenvalues --- 0.04638 0.06222 0.08556 0.08612 0.10516 Eigenvalues --- 0.10519 0.11164 0.11551 0.13752 0.16966 Eigenvalues --- 0.26845 0.26926 0.27697 0.27905 0.28079 Eigenvalues --- 0.28152 0.43049 0.77098 0.78391 Eigenvalue 1 is -9.53D-04 should be greater than 0.000000 Eigenvector: D1 D2 D3 D4 D10 1 0.51739 0.49957 0.49941 0.48159 0.02238 D6 D9 A13 D11 D7 1 0.02231 0.01126 -0.00972 -0.00972 -0.00756 Angle between quadratic step and forces= 34.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044044 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77484 0.00008 0.00000 -0.00008 -0.00008 2.77476 R2 2.52297 0.00021 0.00000 0.00037 0.00037 2.52334 R3 2.06817 0.00007 0.00000 0.00032 0.00032 2.06849 R4 2.52338 -0.00007 0.00000 -0.00003 -0.00003 2.52334 R5 2.06796 0.00014 0.00000 0.00054 0.00054 2.06849 R6 2.04195 -0.00010 0.00000 -0.00036 -0.00036 2.04158 R7 2.04271 -0.00012 0.00000 -0.00044 -0.00044 2.04228 R8 2.04158 0.00017 0.00000 0.00070 0.00070 2.04228 R9 2.04169 0.00002 0.00000 -0.00011 -0.00011 2.04158 A1 2.18628 0.00007 0.00000 0.00048 0.00048 2.18676 A2 1.99425 0.00011 0.00000 0.00102 0.00102 1.99527 A3 2.10266 -0.00018 0.00000 -0.00151 -0.00151 2.10116 A4 2.18680 -0.00001 0.00000 -0.00005 -0.00005 2.18676 A5 1.99544 -0.00001 0.00000 -0.00017 -0.00017 1.99527 A6 2.10094 0.00002 0.00000 0.00021 0.00021 2.10116 A7 2.14786 -0.00003 0.00000 -0.00036 -0.00036 2.14751 A8 2.16151 -0.00005 0.00000 -0.00052 -0.00052 2.16099 A9 1.97381 0.00008 0.00000 0.00088 0.00088 1.97469 A10 2.16203 -0.00009 0.00000 -0.00104 -0.00104 2.16099 A11 1.97383 0.00007 0.00000 0.00086 0.00086 1.97469 A12 4.13586 -0.00002 0.00000 -0.00018 -0.00018 4.13568 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-5.315319D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3351 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.0944 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3353 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0943 -DE/DX = 0.0001 ! ! R6 R(3,7) 1.0806 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.081 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0804 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.2644 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 114.262 -DE/DX = 0.0001 ! ! A3 A(4,1,6) 120.4736 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 125.2947 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.3302 -DE/DX = 0.0 ! ! A6 A(3,2,5) 120.3752 -DE/DX = 0.0 ! ! A7 A(2,3,7) 123.0636 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.8455 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.0909 -DE/DX = 0.0001 ! ! A10 A(1,4,9) 123.8753 -DE/DX = -0.0001 ! ! A11 A(9,4,10) 113.0922 -DE/DX = 0.0001 ! ! A12 L(1,4,10,9,-1) 236.9675 -DE/DX = 0.0 ! ! A13 L(1,4,10,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,4,9) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,7) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(1,4,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RPM6|ZDO|C4H6|YG5515|15-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.875547391,-0.1110325044,0.|C,-4.9897217931,1. 3529055495,0.|C,-3.9631392527,2.2068329416,0.|C,-3.7288083766,-0.79475 84967,0.|H,-6.0188842767,1.7248604043,0.|H,-5.8353249551,-0.6369640091 ,0.|H,-4.0890327364,3.2800256388,0.|H,-2.926164017,1.9016290211,0.|H,- 2.752236383,-0.33272248,0.|H,-3.6868129583,-1.8743582552,0.||Version=E M64W-G09RevD.01|State=1-A'|HF=0.0469147|RMSD=7.254e-010|RMSF=1.185e-00 4|ZeroPoint=0.0784155|Thermal=0.0825329|Dipole=-0.0280969,-0.0020719,0 .|DipoleDeriv=-0.1985199,0.0571878,0.,0.0294932,0.0557142,0.,0.,0.,-0. 1203571,-0.179193,-0.0942127,0.,-0.0658706,0.0348591,0.,0.,0.,-0.12072 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:20:49 2018.