Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8524. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50582 -0.51056 -0.08007 C 0.73418 0.57907 0.13009 C -0.73419 0.57907 -0.13009 C -1.50582 -0.51057 0.08007 H 2.58543 -0.46781 0.11006 H 1.18437 1.57702 0.50036 H -1.18438 1.57702 -0.50037 H -2.58543 -0.46782 -0.11007 H -1.1204 -1.52025 0.46036 H 1.12041 -1.52025 -0.46036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3516 estimate D2E/DX2 ! ! R2 R(1,5) 1.0971 estimate D2E/DX2 ! ! R3 R(1,10) 1.1457 estimate D2E/DX2 ! ! R4 R(2,3) 1.4912 estimate D2E/DX2 ! ! R5 R(2,6) 1.1557 estimate D2E/DX2 ! ! R6 R(3,4) 1.3516 estimate D2E/DX2 ! ! R7 R(3,7) 1.1557 estimate D2E/DX2 ! ! R8 R(4,8) 1.0971 estimate D2E/DX2 ! ! R9 R(4,9) 1.1457 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.2286 estimate D2E/DX2 ! ! A2 A(2,1,10) 124.7517 estimate D2E/DX2 ! ! A3 A(5,1,10) 115.0191 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.3445 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.5709 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.0691 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.3444 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.0694 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.5707 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.2283 estimate D2E/DX2 ! ! A11 A(3,4,9) 124.7517 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.0194 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.1604 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.6477 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -0.5396 estimate D2E/DX2 ! ! D4 D(10,1,2,6) -179.0523 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 34.8093 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -146.6008 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -146.6013 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 31.9886 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.1613 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -0.5399 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.648 estimate D2E/DX2 ! ! D12 D(7,3,4,9) -179.0532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505823 -0.510563 -0.080067 2 6 0 0.734184 0.579073 0.130094 3 6 0 -0.734188 0.579071 -0.130092 4 6 0 -1.505819 -0.510566 0.080069 5 1 0 2.585429 -0.467809 0.110060 6 1 0 1.184367 1.577022 0.500364 7 1 0 -1.184379 1.577015 -0.500372 8 1 0 -2.585425 -0.467816 -0.110074 9 1 0 -1.120401 -1.520251 0.460359 10 1 0 1.120410 -1.520251 -0.460363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351629 0.000000 3 C 2.491476 1.491245 0.000000 4 C 3.015896 2.491471 1.351625 0.000000 5 H 1.097053 2.126845 3.489053 4.091581 0.000000 6 H 2.190490 1.155711 2.252606 3.431002 2.509312 7 H 3.431009 2.252612 1.155713 2.190486 4.331903 8 H 4.091581 3.489049 2.126841 1.097056 5.175538 9 H 2.865062 2.820589 2.214711 1.145701 3.868271 10 H 1.145704 2.214717 2.820597 2.865067 1.891903 6 7 8 9 10 6 H 0.000000 7 H 2.571465 0.000000 8 H 4.331897 2.509302 0.000000 9 H 3.860914 3.243479 1.891906 0.000000 10 H 3.243484 3.860921 3.868273 2.422594 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505111 -0.510563 0.092494 2 6 0 -0.735233 0.579073 -0.124029 3 6 0 0.735237 0.579071 0.124027 4 6 0 1.505107 -0.510566 -0.092496 5 1 0 -2.586249 -0.467809 -0.088715 6 1 0 -1.188457 1.577022 -0.490570 7 1 0 1.188469 1.577015 0.490579 8 1 0 2.586246 -0.467816 0.088728 9 1 0 1.116563 -1.520251 -0.469592 10 1 0 -1.116572 -1.520251 0.469595 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4974043 5.7623196 4.5697526 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.844247062626 -0.964824439569 0.174788246426 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 -1.389388734042 1.094289389697 -0.234380982231 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 1.389396278531 1.094285592749 0.234377602650 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 2.844239690895 -0.964829716777 -0.174792846878 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 -4.887302997528 -0.884031076343 -0.167646810671 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 -2.245858216558 2.980139878799 -0.927043075330 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 2.245880850175 2.980126264185 0.927059700004 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 4.887295867489 -0.884043936747 0.167672497604 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 2.109998036207 -2.872857650260 -0.887400851367 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 -2.110014576334 -2.872858436234 0.887406419954 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 69.9295309773 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.573612579950E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00563 -0.91559 -0.77946 -0.65930 -0.60439 Alpha occ. eigenvalues -- -0.53473 -0.51939 -0.45919 -0.43008 -0.41249 Alpha occ. eigenvalues -- -0.34901 Alpha virt. eigenvalues -- 0.01891 0.06836 0.16138 0.18404 0.19476 Alpha virt. eigenvalues -- 0.21345 0.21382 0.21849 0.23025 0.23065 Alpha virt. eigenvalues -- 0.23267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00563 -0.91559 -0.77946 -0.65930 -0.60439 1 1 C 1S 0.37502 0.47676 0.37025 0.24164 0.03345 2 1PX 0.11209 0.01681 -0.10931 -0.13170 -0.35443 3 1PY 0.11401 0.11199 -0.13063 -0.30615 0.14574 4 1PZ -0.02079 -0.02652 0.01186 0.09150 -0.07460 5 2 C 1S 0.50619 0.32919 -0.29709 -0.31133 0.01212 6 1PX 0.05676 -0.22274 -0.23441 0.15340 -0.29609 7 1PY -0.10434 -0.11127 -0.23156 -0.13392 0.29740 8 1PZ 0.03473 0.01330 0.00649 0.09813 -0.08948 9 3 C 1S 0.50619 -0.32918 -0.29709 0.31133 0.01212 10 1PX -0.05675 -0.22274 0.23441 0.15341 0.29609 11 1PY -0.10434 0.11127 -0.23156 0.13392 0.29739 12 1PZ -0.03473 0.01330 -0.00649 0.09813 0.08948 13 4 C 1S 0.37503 -0.47675 0.37025 -0.24165 0.03345 14 1PX -0.11209 0.01681 0.10931 -0.13169 0.35444 15 1PY 0.11401 -0.11199 -0.13063 0.30615 0.14574 16 1PZ 0.02079 -0.02652 -0.01185 0.09150 0.07460 17 5 H 1S 0.12613 0.21568 0.23034 0.18777 0.25412 18 6 H 1S 0.16349 0.13516 -0.19143 -0.26837 0.26849 19 7 H 1S 0.16349 -0.13515 -0.19142 0.26837 0.26848 20 8 H 1S 0.12613 -0.21567 0.23034 -0.18777 0.25413 21 9 H 1S 0.13849 -0.15447 0.21722 -0.25858 -0.15976 22 10 H 1S 0.13849 0.15447 0.21722 0.25857 -0.15976 6 7 8 9 10 O O O O O Eigenvalues -- -0.53473 -0.51939 -0.45919 -0.43008 -0.41249 1 1 C 1S -0.03127 0.03200 0.00404 0.01122 -0.03912 2 1PX 0.13187 0.46003 -0.17756 0.31986 -0.11981 3 1PY 0.41988 0.04568 0.38728 -0.10189 0.03804 4 1PZ -0.13153 0.13611 -0.04994 0.08470 0.43018 5 2 C 1S 0.00038 0.04946 -0.08805 -0.04103 0.02030 6 1PX -0.28532 -0.01743 -0.03330 -0.41962 -0.08037 7 1PY -0.32030 -0.26111 -0.24538 0.13137 0.27973 8 1PZ 0.00517 0.20892 0.22713 -0.09294 0.43916 9 3 C 1S 0.00038 -0.04946 0.08805 -0.04103 -0.02031 10 1PX 0.28532 -0.01744 -0.03330 0.41962 -0.08037 11 1PY -0.32029 0.26112 0.24538 0.13137 -0.27973 12 1PZ -0.00516 0.20892 0.22713 0.09294 0.43917 13 4 C 1S -0.03127 -0.03200 -0.00404 0.01122 0.03912 14 1PX -0.13185 0.46003 -0.17756 -0.31986 -0.11982 15 1PY 0.41987 -0.04570 -0.38728 -0.10189 -0.03805 16 1PZ 0.13153 0.13611 -0.04994 -0.08471 0.43019 17 5 H 1S -0.09219 -0.32629 0.15199 -0.27006 0.01923 18 6 H 1S -0.12547 -0.17895 -0.27367 0.24315 0.13225 19 7 H 1S -0.12547 0.17895 0.27367 0.24315 -0.13225 20 8 H 1S -0.09218 0.32629 -0.15199 -0.27006 -0.01924 21 9 H 1S -0.28245 -0.11692 0.31196 0.21046 -0.04198 22 10 H 1S -0.28245 0.11693 -0.31196 0.21046 0.04198 11 12 13 14 15 O V V V V Eigenvalues -- -0.34901 0.01891 0.06836 0.16138 0.18404 1 1 C 1S 0.01918 0.01702 -0.02604 0.00627 0.01155 2 1PX -0.05460 -0.06563 -0.08378 0.14333 0.04858 3 1PY 0.18243 0.18431 0.09756 -0.00875 -0.25280 4 1PZ 0.52349 0.50847 0.41694 0.02567 0.06340 5 2 C 1S -0.00765 -0.00179 0.00636 0.27276 -0.12257 6 1PX -0.06331 0.07120 0.07836 0.58015 0.05249 7 1PY 0.08625 -0.12681 -0.17337 0.00664 -0.31866 8 1PZ 0.41927 -0.42439 -0.51968 0.09229 0.15348 9 3 C 1S -0.00765 0.00179 0.00635 -0.27276 -0.12258 10 1PX 0.06331 0.07120 -0.07836 0.58015 -0.05250 11 1PY 0.08626 0.12681 -0.17337 -0.00665 -0.31867 12 1PZ -0.41927 -0.42439 0.51968 0.09228 -0.15349 13 4 C 1S 0.01919 -0.01702 -0.02604 -0.00627 0.01156 14 1PX 0.05461 -0.06564 0.08379 0.14333 -0.04859 15 1PY 0.18243 -0.18430 0.09756 0.00874 -0.25280 16 1PZ -0.52348 0.50846 -0.41694 0.02567 -0.06340 17 5 H 1S -0.01263 -0.00466 0.00882 0.21314 0.07235 18 6 H 1S -0.04321 -0.04018 0.05052 0.04432 0.44225 19 7 H 1S -0.04321 0.04018 0.05053 -0.04431 0.44227 20 8 H 1S -0.01263 0.00466 0.00881 -0.21314 0.07236 21 9 H 1S -0.00308 -0.00163 -0.00273 0.10843 -0.29302 22 10 H 1S -0.00308 0.00163 -0.00273 -0.10844 -0.29302 16 17 18 19 20 V V V V V Eigenvalues -- 0.19476 0.21345 0.21382 0.21849 0.23025 1 1 C 1S 0.15678 0.22500 -0.03605 -0.28029 -0.29954 2 1PX 0.13241 0.41300 -0.14792 0.08528 0.19977 3 1PY -0.06061 0.13011 -0.44179 0.29119 -0.23148 4 1PZ 0.05182 0.03609 0.12521 -0.07999 0.09889 5 2 C 1S -0.34397 -0.23890 0.28461 -0.16340 0.23414 6 1PX 0.02918 0.16857 -0.14227 0.09960 -0.21310 7 1PY -0.21552 0.27202 -0.20724 -0.11678 -0.02362 8 1PZ 0.04711 -0.08914 0.02337 0.06719 -0.01433 9 3 C 1S 0.34396 -0.23881 -0.28467 -0.16340 0.23404 10 1PX 0.02917 -0.16852 -0.14232 -0.09959 0.21327 11 1PY 0.21551 0.27193 0.20734 -0.11676 -0.02328 12 1PZ 0.04711 0.08912 0.02341 -0.06718 0.01444 13 4 C 1S -0.15677 0.22497 0.03613 -0.28030 -0.29939 14 1PX 0.13239 -0.41295 -0.14806 -0.08529 -0.20014 15 1PY 0.06060 0.12996 0.44182 0.29121 -0.23157 16 1PZ 0.05181 -0.03614 0.12519 0.07999 -0.09897 17 5 H 1S 0.01618 0.22669 -0.06588 0.25358 0.40468 18 6 H 1S 0.46506 -0.01373 -0.07921 0.22805 -0.19347 19 7 H 1S -0.46505 -0.01374 0.07918 0.22803 -0.19371 20 8 H 1S -0.01617 0.22668 0.06597 0.25360 0.40491 21 9 H 1S 0.25916 -0.20419 0.33242 0.38973 -0.06803 22 10 H 1S -0.25918 -0.20408 -0.33250 0.38972 -0.06772 21 22 V V Eigenvalues -- 0.23065 0.23267 1 1 C 1S -0.16915 -0.39607 2 1PX -0.34695 0.20071 3 1PY 0.06734 -0.05278 4 1PZ -0.06766 0.05217 5 2 C 1S 0.10154 0.00609 6 1PX 0.14010 -0.19143 7 1PY -0.34865 -0.18958 8 1PZ 0.10319 0.00733 9 3 C 1S -0.10179 -0.00609 10 1PX 0.13988 -0.19143 11 1PY 0.34868 0.18959 12 1PZ 0.10318 0.00734 13 4 C 1S 0.16948 0.39605 14 1PX -0.34674 0.20068 15 1PY -0.06710 0.05277 16 1PZ -0.06756 0.05216 17 5 H 1S -0.19641 0.44694 18 6 H 1S 0.23636 0.05792 19 7 H 1S -0.23616 -0.05792 20 8 H 1S 0.19598 -0.44691 21 9 H 1S -0.29236 -0.14689 22 10 H 1S 0.29240 0.14689 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13717 2 1PX -0.03398 1.09591 3 1PY -0.06111 -0.04377 1.06210 4 1PZ 0.01200 0.02284 -0.02176 1.03961 5 2 C 1S 0.32353 0.30950 0.40468 -0.07967 1.12456 6 1PX -0.27817 -0.09578 -0.36662 -0.05674 -0.01654 7 1PY -0.41494 -0.38203 -0.27644 0.32678 0.06570 8 1PZ 0.07950 -0.05316 0.32772 0.86321 -0.02350 9 3 C 1S -0.00504 -0.02046 0.00025 -0.01026 0.26097 10 1PX 0.01148 0.03006 0.01198 -0.00463 -0.46604 11 1PY 0.00785 -0.00482 -0.00531 -0.02420 -0.01204 12 1PZ 0.00241 0.01501 0.01493 -0.00464 -0.08418 13 4 C 1S -0.01587 -0.01351 0.01508 0.02482 -0.00504 14 1PX 0.01351 0.00464 0.00337 0.00692 0.02046 15 1PY 0.01508 -0.00337 0.02294 0.08918 0.00025 16 1PZ -0.02482 0.00692 -0.08918 -0.17899 0.01026 17 5 H 1S 0.55663 -0.79891 0.03838 -0.13694 -0.01391 18 6 H 1S -0.01436 -0.00857 -0.02880 0.01369 0.55832 19 7 H 1S 0.03532 0.03928 0.01854 -0.05856 -0.02557 20 8 H 1S 0.00615 0.00308 -0.00705 -0.00789 0.05246 21 9 H 1S 0.00238 0.01191 -0.00146 -0.00827 -0.01908 22 10 H 1S 0.55024 0.30268 -0.70442 0.26818 -0.00128 6 7 8 9 10 6 1PX 0.97670 7 1PY -0.02883 1.03438 8 1PZ 0.00703 -0.02299 0.98323 9 3 C 1S 0.46604 -0.01205 0.08418 1.12456 10 1PX -0.65262 0.00676 -0.14468 0.01654 0.97670 11 1PY -0.00676 0.08658 -0.01475 0.06570 0.02883 12 1PZ -0.14468 0.01475 0.20840 0.02350 0.00704 13 4 C 1S -0.01148 0.00785 -0.00241 0.32353 0.27817 14 1PX 0.03006 0.00482 0.01501 -0.30950 -0.09577 15 1PY -0.01198 -0.00531 -0.01493 0.40469 0.36662 16 1PZ -0.00463 0.02420 -0.00464 0.07966 -0.05674 17 5 H 1S -0.00361 0.01235 -0.00287 0.05246 -0.07699 18 6 H 1S -0.31702 0.69459 -0.25391 -0.02557 0.03834 19 7 H 1S -0.03834 0.00748 0.01010 0.55832 0.31702 20 8 H 1S 0.07699 -0.00420 0.01273 -0.01391 0.00362 21 9 H 1S -0.02704 -0.00072 -0.00247 -0.00128 -0.01390 22 10 H 1S 0.01390 0.02307 -0.00472 -0.01908 0.02704 11 12 13 14 15 11 1PY 1.03438 12 1PZ 0.02299 0.98323 13 4 C 1S -0.41494 -0.07951 1.13717 14 1PX 0.38203 -0.05317 0.03398 1.09591 15 1PY -0.27644 -0.32772 -0.06111 0.04377 1.06210 16 1PZ -0.32679 0.86321 -0.01200 0.02284 0.02176 17 5 H 1S -0.00420 -0.01273 0.00615 -0.00308 -0.00705 18 6 H 1S 0.00748 -0.01010 0.03532 -0.03928 0.01854 19 7 H 1S 0.69458 0.25391 -0.01436 0.00857 -0.02880 20 8 H 1S 0.01235 0.00287 0.55663 0.79891 0.03837 21 9 H 1S 0.02306 0.00472 0.55024 -0.30268 -0.70442 22 10 H 1S -0.00072 0.00247 0.00238 -0.01191 -0.00146 16 17 18 19 20 16 1PZ 1.03961 17 5 H 1S 0.00789 0.85368 18 6 H 1S 0.05856 -0.02140 0.85378 19 7 H 1S -0.01369 -0.01378 -0.00503 0.85377 20 8 H 1S 0.13695 0.00685 -0.01378 -0.02140 0.85368 21 9 H 1S -0.26818 -0.00193 0.00685 0.09279 -0.01349 22 10 H 1S 0.00827 -0.01349 0.09279 0.00685 -0.00193 21 22 21 9 H 1S 0.83888 22 10 H 1S 0.02499 0.83888 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13717 2 1PX 0.00000 1.09591 3 1PY 0.00000 0.00000 1.06210 4 1PZ 0.00000 0.00000 0.00000 1.03961 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12456 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 0.97670 7 1PY 0.00000 1.03438 8 1PZ 0.00000 0.00000 0.98323 9 3 C 1S 0.00000 0.00000 0.00000 1.12456 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97670 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 1.03438 12 1PZ 0.00000 0.98323 13 4 C 1S 0.00000 0.00000 1.13717 14 1PX 0.00000 0.00000 0.00000 1.09591 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06210 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 1.03961 17 5 H 1S 0.00000 0.85368 18 6 H 1S 0.00000 0.00000 0.85378 19 7 H 1S 0.00000 0.00000 0.00000 0.85377 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85368 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 0.83888 22 10 H 1S 0.00000 0.83888 Gross orbital populations: 1 1 1 C 1S 1.13717 2 1PX 1.09591 3 1PY 1.06210 4 1PZ 1.03961 5 2 C 1S 1.12456 6 1PX 0.97670 7 1PY 1.03438 8 1PZ 0.98323 9 3 C 1S 1.12456 10 1PX 0.97670 11 1PY 1.03438 12 1PZ 0.98323 13 4 C 1S 1.13717 14 1PX 1.09591 15 1PY 1.06210 16 1PZ 1.03961 17 5 H 1S 0.85368 18 6 H 1S 0.85378 19 7 H 1S 0.85377 20 8 H 1S 0.85368 21 9 H 1S 0.83888 22 10 H 1S 0.83888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.334789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853683 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853775 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 0.853774 0.000000 0.000000 0.000000 8 H 0.000000 0.853683 0.000000 0.000000 9 H 0.000000 0.000000 0.838882 0.000000 10 H 0.000000 0.000000 0.000000 0.838883 Mulliken charges: 1 1 C -0.334789 2 C -0.118870 3 C -0.118871 4 C -0.334789 5 H 0.146317 6 H 0.146225 7 H 0.146226 8 H 0.146317 9 H 0.161118 10 H 0.161117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027355 2 C 0.027355 3 C 0.027354 4 C -0.027355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1503 Z= 0.0000 Tot= 0.1503 N-N= 6.992953097726D+01 E-N=-1.134659874010D+02 KE=-1.293984143620D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005634 -0.989595 2 O -0.915588 -0.898599 3 O -0.779464 -0.771985 4 O -0.659296 -0.657794 5 O -0.604385 -0.576827 6 O -0.534727 -0.477686 7 O -0.519395 -0.490771 8 O -0.459187 -0.456906 9 O -0.430081 -0.425209 10 O -0.412488 -0.387895 11 O -0.349011 -0.336654 12 V 0.018906 -0.244865 13 V 0.068364 -0.213006 14 V 0.161382 -0.167894 15 V 0.184040 -0.225768 16 V 0.194761 -0.246629 17 V 0.213446 -0.153546 18 V 0.213823 -0.156214 19 V 0.218494 -0.215523 20 V 0.230250 -0.191888 21 V 0.230650 -0.165273 22 V 0.232665 -0.198711 Total kinetic energy from orbitals=-1.293984143620D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011411825 0.002880673 -0.000952997 2 6 0.002279349 -0.000677616 -0.003847548 3 6 -0.002276941 -0.000674672 0.003846153 4 6 0.011407880 0.002878061 0.000951405 5 1 -0.009161847 -0.004506909 -0.002745762 6 1 -0.013382132 -0.027831359 -0.010128246 7 1 0.013383163 -0.027831462 0.010129114 8 1 0.009162547 -0.004507312 0.002746805 9 1 -0.010086030 0.030134728 -0.010903243 10 1 0.010085837 0.030135867 0.010904320 ------------------------------------------------------------------- Cartesian Forces: Max 0.030135867 RMS 0.012797544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033570538 RMS 0.014731315 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 --- 0.00882 0.01855 0.01855 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28202 0.28203 0.29094 0.29095 0.33313 Eigenvalues --- 0.34010 0.34010 0.54676 0.54677 RFO step: Lambda=-2.07847631D-02 EMin= 8.81752940D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05704033 RMS(Int)= 0.00046572 Iteration 2 RMS(Cart)= 0.00087558 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55421 -0.03009 0.00000 -0.05302 -0.05302 2.50119 R2 2.07313 -0.00967 0.00000 -0.02679 -0.02679 2.04634 R3 2.16507 -0.03357 0.00000 -0.10769 -0.10769 2.05738 R4 2.81805 -0.02244 0.00000 -0.06341 -0.06341 2.75464 R5 2.18398 -0.03249 0.00000 -0.10729 -0.10729 2.07668 R6 2.55420 -0.03009 0.00000 -0.05301 -0.05301 2.50119 R7 2.18398 -0.03249 0.00000 -0.10730 -0.10730 2.07668 R8 2.07313 -0.00967 0.00000 -0.02679 -0.02679 2.04634 R9 2.16506 -0.03357 0.00000 -0.10769 -0.10769 2.05737 A1 2.09839 0.00688 0.00000 0.03804 0.03804 2.13642 A2 2.17733 -0.00488 0.00000 -0.02701 -0.02701 2.15032 A3 2.00746 -0.00199 0.00000 -0.01103 -0.01103 1.99643 A4 2.13531 0.00687 0.00000 0.02857 0.02856 2.16387 A5 2.12181 -0.00262 0.00000 -0.00973 -0.00974 2.11208 A6 2.02579 -0.00424 0.00000 -0.01869 -0.01870 2.00709 A7 2.13531 0.00687 0.00000 0.02857 0.02856 2.16387 A8 2.02579 -0.00424 0.00000 -0.01870 -0.01870 2.00709 A9 2.12181 -0.00262 0.00000 -0.00973 -0.00973 2.11208 A10 2.09838 0.00688 0.00000 0.03804 0.03804 2.13642 A11 2.17733 -0.00488 0.00000 -0.02701 -0.02701 2.15032 A12 2.00747 -0.00199 0.00000 -0.01104 -0.01104 1.99643 D1 3.12694 0.00026 0.00000 0.00602 0.00603 3.13296 D2 0.01130 0.00000 0.00000 -0.00065 -0.00065 0.01065 D3 -0.00942 0.00030 0.00000 0.00686 0.00687 -0.00255 D4 -3.12505 0.00004 0.00000 0.00019 0.00019 -3.12486 D5 0.60754 -0.00003 0.00000 0.00148 0.00149 0.60902 D6 -2.55867 0.00023 0.00000 0.00787 0.00787 -2.55080 D7 -2.55868 0.00023 0.00000 0.00788 0.00788 -2.55080 D8 0.55831 0.00050 0.00000 0.01427 0.01426 0.57256 D9 3.12696 0.00026 0.00000 0.00600 0.00601 3.13297 D10 -0.00942 0.00030 0.00000 0.00687 0.00687 -0.00255 D11 0.01131 0.00000 0.00000 -0.00065 -0.00066 0.01065 D12 -3.12507 0.00004 0.00000 0.00021 0.00020 -3.12486 Item Value Threshold Converged? Maximum Force 0.033571 0.000450 NO RMS Force 0.014731 0.000300 NO Maximum Displacement 0.130857 0.001800 NO RMS Displacement 0.057018 0.001200 NO Predicted change in Energy=-1.106697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502912 -0.492941 -0.079808 2 6 0 0.718660 0.554102 0.121422 3 6 0 -0.718661 0.554099 -0.121427 4 6 0 -1.502910 -0.492948 0.079804 5 1 0 2.569995 -0.462235 0.101887 6 1 0 1.129702 1.509556 0.476112 7 1 0 -1.129708 1.509551 -0.476118 8 1 0 -2.569994 -0.462244 -0.101892 9 1 0 -1.136414 -1.451010 0.444633 10 1 0 1.136419 -1.451004 -0.444636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323572 0.000000 3 C 2.456300 1.457692 0.000000 4 C 3.010056 2.456301 1.323574 0.000000 5 H 1.082877 2.112052 3.449357 4.073080 0.000000 6 H 2.111475 1.098933 2.164809 3.331325 2.470313 7 H 3.331324 2.164810 1.098933 2.111476 4.232001 8 H 4.073081 3.449358 2.112053 1.082878 5.144027 9 H 2.856392 2.750680 2.124948 1.088716 3.851314 10 H 1.088716 2.124946 2.750677 2.856390 1.825238 6 7 8 9 10 6 H 0.000000 7 H 2.451872 0.000000 8 H 4.232001 2.470313 0.000000 9 H 3.728435 3.100444 1.825240 0.000000 10 H 3.100442 3.728433 3.851314 2.440609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502588 -0.490494 0.085657 2 6 0 -0.719128 0.556551 -0.118625 3 6 0 0.719127 0.556551 0.118625 4 6 0 1.502589 -0.490494 -0.085657 5 1 0 -2.570371 -0.459791 -0.091882 6 1 0 -1.131551 1.512004 -0.471713 7 1 0 1.131549 1.512005 0.471713 8 1 0 2.570372 -0.459787 0.091883 9 1 0 1.134678 -1.448557 -0.449056 10 1 0 -1.134675 -1.448557 0.449056 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1962461 5.8440988 4.6988207 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.8911278637 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001787 -0.000001 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.471919465230E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009933576 -0.013228942 -0.002570937 2 6 0.001106360 0.014031248 0.003263347 3 6 -0.001107871 0.014029565 -0.003263073 4 6 -0.009932787 -0.013226965 0.002570441 5 1 -0.000635814 -0.002096773 -0.000805694 6 1 -0.001211310 -0.001222771 -0.000219829 7 1 0.001211391 -0.001222990 0.000219933 8 1 0.000636437 -0.002096890 0.000805831 9 1 -0.002743366 0.002517300 -0.001159732 10 1 0.002743385 0.002517218 0.001159711 ------------------------------------------------------------------- Cartesian Forces: Max 0.014031248 RMS 0.005846089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017604214 RMS 0.005060005 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= -1.02D-02 DEPred=-1.11D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6432D-01 Trust test= 9.19D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00881 0.01857 0.01858 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15526 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21071 0.22000 Eigenvalues --- 0.25583 0.28203 0.28635 0.29094 0.33888 Eigenvalues --- 0.34010 0.35562 0.54677 0.69108 RFO step: Lambda=-1.76013332D-03 EMin= 8.81447239D-03 Quartic linear search produced a step of -0.04403. Iteration 1 RMS(Cart)= 0.03718997 RMS(Int)= 0.00024861 Iteration 2 RMS(Cart)= 0.00032987 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50119 0.01760 0.00233 0.02393 0.02626 2.52745 R2 2.04634 -0.00082 0.00118 -0.00575 -0.00457 2.04177 R3 2.05738 -0.00353 0.00474 -0.02549 -0.02075 2.03662 R4 2.75464 0.01191 0.00279 0.02578 0.02857 2.78321 R5 2.07668 -0.00159 0.00472 -0.01929 -0.01457 2.06211 R6 2.50119 0.01760 0.00233 0.02393 0.02626 2.52745 R7 2.07668 -0.00159 0.00472 -0.01930 -0.01457 2.06211 R8 2.04634 -0.00082 0.00118 -0.00575 -0.00457 2.04177 R9 2.05737 -0.00353 0.00474 -0.02549 -0.02075 2.03662 A1 2.13642 0.00184 -0.00167 0.01601 0.01433 2.15075 A2 2.15032 0.00079 0.00119 0.00100 0.00219 2.15251 A3 1.99643 -0.00263 0.00049 -0.01702 -0.01654 1.97989 A4 2.16387 0.00307 -0.00126 0.01701 0.01575 2.17962 A5 2.11208 -0.00089 0.00043 -0.00407 -0.00364 2.10843 A6 2.00709 -0.00218 0.00082 -0.01287 -0.01205 1.99504 A7 2.16387 0.00307 -0.00126 0.01701 0.01575 2.17962 A8 2.00709 -0.00218 0.00082 -0.01287 -0.01205 1.99504 A9 2.11208 -0.00089 0.00043 -0.00407 -0.00364 2.10843 A10 2.13642 0.00184 -0.00167 0.01601 0.01433 2.15075 A11 2.15032 0.00079 0.00119 0.00100 0.00218 2.15251 A12 1.99643 -0.00263 0.00049 -0.01702 -0.01654 1.97989 D1 3.13296 0.00000 -0.00027 0.00162 0.00136 3.13433 D2 0.01065 -0.00006 0.00003 -0.00272 -0.00270 0.00796 D3 -0.00255 0.00010 -0.00030 0.00518 0.00488 0.00233 D4 -3.12486 0.00004 -0.00001 0.00083 0.00082 -3.12404 D5 0.60902 0.00021 -0.00007 0.02293 0.02287 0.63190 D6 -2.55080 0.00027 -0.00035 0.02710 0.02675 -2.52404 D7 -2.55080 0.00027 -0.00035 0.02710 0.02676 -2.52404 D8 0.57256 0.00034 -0.00063 0.03127 0.03064 0.60320 D9 3.13297 0.00000 -0.00026 0.00162 0.00136 3.13433 D10 -0.00255 0.00010 -0.00030 0.00518 0.00488 0.00233 D11 0.01065 -0.00006 0.00003 -0.00272 -0.00270 0.00796 D12 -3.12486 0.00004 -0.00001 0.00084 0.00083 -3.12404 Item Value Threshold Converged? Maximum Force 0.017604 0.000450 NO RMS Force 0.005060 0.000300 NO Maximum Displacement 0.110087 0.001800 NO RMS Displacement 0.037194 0.001200 NO Predicted change in Energy=-9.010339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537095 -0.491785 -0.086580 2 6 0 0.726157 0.551061 0.122420 3 6 0 -0.726160 0.551058 -0.122426 4 6 0 -1.537092 -0.491791 0.086575 5 1 0 2.601483 -0.460109 0.096359 6 1 0 1.119979 1.500658 0.488395 7 1 0 -1.119986 1.500652 -0.488400 8 1 0 -2.601481 -0.460118 -0.096362 9 1 0 -1.194669 -1.442352 0.461668 10 1 0 1.194675 -1.442348 -0.461671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337471 0.000000 3 C 2.492213 1.472812 0.000000 4 C 3.079059 2.492213 1.337470 0.000000 5 H 1.080460 2.130725 3.484757 4.138708 0.000000 6 H 2.115280 1.091223 2.164041 3.345346 2.488605 7 H 3.345347 2.164041 1.091223 2.115279 4.246865 8 H 4.138708 3.484757 2.130724 1.080460 5.206532 9 H 2.943923 2.788971 2.129401 1.077735 3.938149 10 H 1.077735 2.129401 2.788971 2.943923 1.804245 6 7 8 9 10 6 H 0.000000 7 H 2.443681 0.000000 8 H 4.246864 2.488602 0.000000 9 H 3.744278 3.093458 1.804246 0.000000 10 H 3.093459 3.744278 3.938150 2.561546 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537156 -0.488709 0.085466 2 6 0 -0.726070 0.554138 -0.122948 3 6 0 0.726070 0.554138 0.122948 4 6 0 1.537155 -0.488710 -0.085466 5 1 0 -2.601412 -0.457035 -0.098243 6 1 0 -1.119629 1.503734 -0.489208 7 1 0 1.119630 1.503734 0.489207 8 1 0 2.601412 -0.457034 0.098242 9 1 0 1.195005 -1.439271 -0.460805 10 1 0 -1.195006 -1.439271 0.460805 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3151532 5.6231746 4.5671984 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.5640522842 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001597 0.000000 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465778753379E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003427867 0.004317838 0.000714346 2 6 0.000334488 -0.004234209 -0.000845628 3 6 -0.000334029 -0.004233846 0.000845643 4 6 0.003427414 0.004317571 -0.000714108 5 1 -0.000373611 0.000173786 -0.000091182 6 1 0.000151229 0.001258667 0.000672395 7 1 -0.000151242 0.001258828 -0.000672524 8 1 0.000373627 0.000173641 0.000091132 9 1 0.000315179 -0.001516177 0.000400674 10 1 -0.000315188 -0.001516099 -0.000400748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317838 RMS 0.001905281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850840 RMS 0.001555366 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 1 2 3 DE= -6.14D-04 DEPred=-9.01D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 8.4853D-01 2.7272D-01 Trust test= 6.82D-01 RLast= 9.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01859 0.01860 0.02728 0.02729 Eigenvalues --- 0.02729 0.02732 0.15174 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16134 0.22000 0.22732 Eigenvalues --- 0.27409 0.28203 0.28609 0.29094 0.33790 Eigenvalues --- 0.34010 0.36020 0.54677 0.79143 RFO step: Lambda=-2.79872917D-05 EMin= 8.74983243D-03 Quartic linear search produced a step of -0.23738. Iteration 1 RMS(Cart)= 0.01038340 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52745 -0.00485 -0.00623 0.00069 -0.00555 2.52191 R2 2.04177 -0.00038 0.00108 -0.00144 -0.00036 2.04141 R3 2.03662 0.00158 0.00493 0.00105 0.00598 2.04260 R4 2.78321 -0.00357 -0.00678 0.00002 -0.00676 2.77645 R5 2.06211 0.00138 0.00346 0.00213 0.00559 2.06770 R6 2.52745 -0.00485 -0.00623 0.00069 -0.00554 2.52191 R7 2.06211 0.00138 0.00346 0.00213 0.00559 2.06770 R8 2.04177 -0.00038 0.00108 -0.00144 -0.00036 2.04141 R9 2.03662 0.00158 0.00493 0.00105 0.00598 2.04260 A1 2.15075 -0.00038 -0.00340 0.00089 -0.00251 2.14824 A2 2.15251 0.00042 -0.00052 0.00299 0.00247 2.15498 A3 1.97989 -0.00004 0.00393 -0.00387 0.00005 1.97995 A4 2.17962 -0.00180 -0.00374 -0.00290 -0.00664 2.17299 A5 2.10843 0.00125 0.00087 0.00399 0.00486 2.11329 A6 1.99504 0.00055 0.00286 -0.00107 0.00179 1.99683 A7 2.17962 -0.00180 -0.00374 -0.00290 -0.00664 2.17299 A8 1.99504 0.00055 0.00286 -0.00107 0.00179 1.99683 A9 2.10843 0.00125 0.00087 0.00399 0.00486 2.11329 A10 2.15075 -0.00038 -0.00340 0.00089 -0.00251 2.14824 A11 2.15251 0.00042 -0.00052 0.00299 0.00247 2.15498 A12 1.97989 -0.00004 0.00393 -0.00387 0.00005 1.97995 D1 3.13433 -0.00005 -0.00032 -0.00112 -0.00144 3.13289 D2 0.00796 -0.00009 0.00064 -0.00311 -0.00247 0.00549 D3 0.00233 -0.00011 -0.00116 -0.00200 -0.00315 -0.00082 D4 -3.12404 -0.00014 -0.00020 -0.00399 -0.00418 -3.12822 D5 0.63190 0.00004 -0.00543 0.00627 0.00084 0.63273 D6 -2.52404 0.00007 -0.00635 0.00819 0.00184 -2.52221 D7 -2.52404 0.00007 -0.00635 0.00819 0.00184 -2.52221 D8 0.60320 0.00011 -0.00727 0.01011 0.00284 0.60604 D9 3.13433 -0.00005 -0.00032 -0.00111 -0.00143 3.13289 D10 0.00233 -0.00011 -0.00116 -0.00200 -0.00316 -0.00082 D11 0.00796 -0.00009 0.00064 -0.00311 -0.00247 0.00549 D12 -3.12404 -0.00014 -0.00020 -0.00399 -0.00419 -3.12822 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.028359 0.001800 NO RMS Displacement 0.010382 0.001200 NO Predicted change in Energy=-7.778519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526890 -0.491849 -0.086362 2 6 0 0.724132 0.553358 0.123662 3 6 0 -0.724134 0.553355 -0.123666 4 6 0 -1.526888 -0.491855 0.086358 5 1 0 2.591251 -0.464009 0.096240 6 1 0 1.119812 1.504337 0.492859 7 1 0 -1.119818 1.504331 -0.492865 8 1 0 -2.591249 -0.464019 -0.096246 9 1 0 -1.179662 -1.444365 0.461194 10 1 0 1.179668 -1.444360 -0.461198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334536 0.000000 3 C 2.482126 1.469232 0.000000 4 C 3.058658 2.482126 1.334536 0.000000 5 H 1.080270 2.126481 3.474934 4.118244 0.000000 6 H 2.118010 1.094180 2.164395 3.339916 2.489342 7 H 3.339916 2.164395 1.094180 2.118010 4.241867 8 H 4.118244 3.474934 2.126481 1.080270 5.186073 9 H 2.921049 2.780154 2.130834 1.080899 3.913320 10 H 1.080899 2.130834 2.780154 2.921049 1.806763 6 7 8 9 10 6 H 0.000000 7 H 2.446956 0.000000 8 H 4.241867 2.489341 0.000000 9 H 3.739441 3.099778 1.806763 0.000000 10 H 3.099778 3.739441 3.913320 2.533228 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526889 -0.489517 0.086360 2 6 0 -0.724133 0.555691 -0.123664 3 6 0 0.724133 0.555691 0.123664 4 6 0 1.526889 -0.489517 -0.086360 5 1 0 -2.591250 -0.461680 -0.096242 6 1 0 -1.119815 1.506669 -0.492861 7 1 0 1.119815 1.506668 0.492863 8 1 0 2.591250 -0.461680 0.096244 9 1 0 1.179665 -1.442028 -0.461196 10 1 0 -1.179665 -1.442028 0.461196 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2099472 5.6855675 4.6046041 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6408113026 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464942391020E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530599 0.000624993 0.000044157 2 6 0.000740071 -0.000302954 0.000155218 3 6 -0.000740049 -0.000303007 -0.000155248 4 6 0.000530535 0.000625048 -0.000044310 5 1 -0.000051619 -0.000188369 -0.000117499 6 1 -0.000113123 -0.000054454 0.000106468 7 1 0.000113133 -0.000054438 -0.000106424 8 1 0.000051658 -0.000188404 0.000117575 9 1 -0.000176493 -0.000079217 -0.000000509 10 1 0.000176486 -0.000079198 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740071 RMS 0.000311360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512541 RMS 0.000179965 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.36D-05 DEPred=-7.78D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6728D-02 Trust test= 1.08D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01862 0.01866 0.02710 0.02729 Eigenvalues --- 0.02729 0.02738 0.14878 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16187 0.21701 0.22000 Eigenvalues --- 0.27727 0.28203 0.28646 0.29094 0.33685 Eigenvalues --- 0.34010 0.37327 0.54677 0.74882 RFO step: Lambda=-1.12571352D-05 EMin= 8.55683108D-03 Quartic linear search produced a step of 0.06258. Iteration 1 RMS(Cart)= 0.00809117 RMS(Int)= 0.00002929 Iteration 2 RMS(Cart)= 0.00004849 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R2 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R3 2.04260 0.00001 0.00037 -0.00022 0.00015 2.04276 R4 2.77645 0.00025 -0.00042 0.00117 0.00075 2.77720 R5 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R6 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R7 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R8 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R9 2.04260 0.00001 0.00037 -0.00022 0.00015 2.04276 A1 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A2 2.15498 0.00012 0.00015 0.00085 0.00101 2.15598 A3 1.97995 -0.00027 0.00000 -0.00210 -0.00209 1.97786 A4 2.17299 -0.00022 -0.00042 -0.00090 -0.00131 2.17167 A5 2.11329 0.00019 0.00030 0.00106 0.00137 2.11466 A6 1.99683 0.00003 0.00011 -0.00018 -0.00007 1.99677 A7 2.17299 -0.00022 -0.00042 -0.00090 -0.00131 2.17167 A8 1.99683 0.00003 0.00011 -0.00018 -0.00007 1.99677 A9 2.11329 0.00019 0.00030 0.00106 0.00137 2.11466 A10 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A11 2.15498 0.00012 0.00015 0.00085 0.00101 2.15598 A12 1.97995 -0.00027 0.00000 -0.00210 -0.00209 1.97786 D1 3.13289 -0.00005 -0.00009 -0.00198 -0.00207 3.13082 D2 0.00549 -0.00003 -0.00015 -0.00103 -0.00119 0.00430 D3 -0.00082 -0.00001 -0.00020 -0.00039 -0.00058 -0.00141 D4 -3.12822 0.00001 -0.00026 0.00056 0.00030 -3.12792 D5 0.63273 0.00014 0.00005 0.01590 0.01595 0.64868 D6 -2.52221 0.00012 0.00012 0.01501 0.01513 -2.50708 D7 -2.52221 0.00012 0.00011 0.01501 0.01513 -2.50708 D8 0.60604 0.00011 0.00018 0.01413 0.01431 0.62035 D9 3.13289 -0.00005 -0.00009 -0.00198 -0.00207 3.13082 D10 -0.00082 -0.00001 -0.00020 -0.00039 -0.00058 -0.00141 D11 0.00549 -0.00003 -0.00015 -0.00103 -0.00119 0.00430 D12 -3.12822 0.00001 -0.00026 0.00056 0.00030 -3.12792 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021311 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-5.949049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527160 -0.490624 -0.088776 2 6 0 0.723817 0.552332 0.126645 3 6 0 -0.723819 0.552328 -0.126650 4 6 0 -1.527158 -0.490630 0.088772 5 1 0 2.591048 -0.464654 0.095802 6 1 0 1.116745 1.501169 0.504136 7 1 0 -1.116751 1.501164 -0.504142 8 1 0 -2.591046 -0.464664 -0.095805 9 1 0 -1.182351 -1.440750 0.472043 10 1 0 1.182357 -1.440746 -0.472047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333987 0.000000 3 C 2.481147 1.469629 0.000000 4 C 3.059473 2.481147 1.333987 0.000000 5 H 1.080093 2.126443 3.474490 4.118293 0.000000 6 H 2.118307 1.094159 2.164687 3.336167 2.490936 7 H 3.336167 2.164687 1.094159 2.118307 4.239357 8 H 4.118294 3.474490 2.126443 1.080093 5.185635 9 H 2.925527 2.779416 2.130973 1.080979 3.915720 10 H 1.080979 2.130973 2.779416 2.925527 1.805441 6 7 8 9 10 6 H 0.000000 7 H 2.450537 0.000000 8 H 4.239357 2.490936 0.000000 9 H 3.733867 3.100338 1.805441 0.000000 10 H 3.100338 3.733867 3.915720 2.546203 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527194 -0.488359 0.088165 2 6 0 -0.723768 0.554598 -0.126936 3 6 0 0.723768 0.554598 0.126936 4 6 0 1.527194 -0.488359 -0.088165 5 1 0 -2.591008 -0.462391 -0.096837 6 1 0 -1.116547 1.503434 -0.504584 7 1 0 1.116547 1.503435 0.504584 8 1 0 2.591009 -0.462391 0.096836 9 1 0 1.182542 -1.438480 -0.471574 10 1 0 -1.182542 -1.438480 0.471574 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2320689 5.6806658 4.6083383 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6436040547 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464842626923E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080329 0.000108288 -0.000147833 2 6 0.000254219 0.000120217 0.000089417 3 6 -0.000254247 0.000120225 -0.000089378 4 6 0.000080327 0.000108383 0.000147903 5 1 0.000055837 -0.000104389 -0.000006295 6 1 -0.000100158 -0.000083926 0.000108647 7 1 0.000100161 -0.000083944 -0.000108683 8 1 -0.000055818 -0.000104417 0.000006259 9 1 -0.000050883 -0.000040232 -0.000022166 10 1 0.000050890 -0.000040204 0.000022129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254247 RMS 0.000107942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189146 RMS 0.000078062 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.98D-06 DEPred=-5.95D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2575D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.01863 0.01922 0.02717 0.02729 Eigenvalues --- 0.02729 0.02969 0.14412 0.15999 0.16000 Eigenvalues --- 0.16000 0.16180 0.16485 0.21781 0.22000 Eigenvalues --- 0.27786 0.28203 0.28737 0.29094 0.34010 Eigenvalues --- 0.34444 0.37499 0.54677 0.90936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.75364073D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13986 -2.13986 Iteration 1 RMS(Cart)= 0.03186514 RMS(Int)= 0.00044708 Iteration 2 RMS(Cart)= 0.00066139 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52087 0.00007 -0.00222 0.00038 -0.00184 2.51903 R2 2.04108 0.00005 -0.00072 0.00040 -0.00031 2.04077 R3 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 R4 2.77720 0.00019 0.00161 0.00015 0.00175 2.77895 R5 2.06766 -0.00007 -0.00008 -0.00035 -0.00044 2.06723 R6 2.52087 0.00007 -0.00222 0.00038 -0.00184 2.51903 R7 2.06766 -0.00007 -0.00008 -0.00035 -0.00044 2.06723 R8 2.04108 0.00005 -0.00072 0.00040 -0.00031 2.04077 R9 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 A1 2.14931 0.00010 0.00230 0.00109 0.00339 2.15270 A2 2.15598 0.00001 0.00216 -0.00002 0.00214 2.15812 A3 1.97786 -0.00011 -0.00448 -0.00103 -0.00551 1.97234 A4 2.17167 -0.00009 -0.00281 -0.00114 -0.00395 2.16772 A5 2.11466 0.00010 0.00293 0.00160 0.00452 2.11918 A6 1.99677 -0.00001 -0.00014 -0.00041 -0.00055 1.99621 A7 2.17167 -0.00009 -0.00281 -0.00114 -0.00395 2.16772 A8 1.99677 -0.00001 -0.00014 -0.00041 -0.00055 1.99621 A9 2.11466 0.00010 0.00293 0.00160 0.00452 2.11918 A10 2.14931 0.00010 0.00230 0.00109 0.00339 2.15270 A11 2.15598 0.00001 0.00216 -0.00002 0.00214 2.15812 A12 1.97786 -0.00011 -0.00448 -0.00103 -0.00551 1.97234 D1 3.13082 0.00002 -0.00443 0.00436 -0.00007 3.13075 D2 0.00430 0.00001 -0.00254 0.00080 -0.00174 0.00257 D3 -0.00141 -0.00001 -0.00125 -0.00121 -0.00246 -0.00387 D4 -3.12792 -0.00003 0.00064 -0.00477 -0.00413 -3.13205 D5 0.64868 0.00010 0.03412 0.02580 0.05993 0.70861 D6 -2.50708 0.00012 0.03237 0.02917 0.06154 -2.44554 D7 -2.50708 0.00012 0.03237 0.02916 0.06154 -2.44554 D8 0.62035 0.00013 0.03062 0.03253 0.06315 0.68349 D9 3.13082 0.00002 -0.00444 0.00437 -0.00006 3.13076 D10 -0.00141 -0.00001 -0.00125 -0.00122 -0.00246 -0.00387 D11 0.00430 0.00001 -0.00254 0.00081 -0.00173 0.00257 D12 -3.12792 -0.00003 0.00065 -0.00478 -0.00414 -3.13206 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083146 0.001800 NO RMS Displacement 0.031901 0.001200 NO Predicted change in Energy=-1.631597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529742 -0.485480 -0.100671 2 6 0 0.722534 0.548534 0.136299 3 6 0 -0.722536 0.548531 -0.136303 4 6 0 -1.529741 -0.485485 0.100668 5 1 0 2.591450 -0.466900 0.095995 6 1 0 1.104270 1.487336 0.548135 7 1 0 -1.104275 1.487331 -0.548141 8 1 0 -2.591448 -0.466911 -0.096000 9 1 0 -1.192968 -1.426017 0.514474 10 1 0 1.192973 -1.426013 -0.514477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333014 0.000000 3 C 2.478550 1.470558 0.000000 4 C 3.066101 2.478550 1.333014 0.000000 5 H 1.079929 2.127341 3.473841 4.121236 0.000000 6 H 2.119900 1.093928 2.164955 3.321184 2.497033 7 H 3.321184 2.164955 1.093928 2.119900 4.229931 8 H 4.121235 3.473841 2.127341 1.079928 5.186453 9 H 2.945533 2.776872 2.131586 1.081319 3.926430 10 H 1.081319 2.131586 2.776872 2.945534 1.802307 6 7 8 9 10 6 H 0.000000 7 H 2.465662 0.000000 8 H 4.229932 2.497034 0.000000 9 H 3.710264 3.102356 1.802307 0.000000 10 H 3.102356 3.710264 3.926429 2.598356 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530094 -0.483664 0.095164 2 6 0 -0.722040 0.550352 -0.138900 3 6 0 0.722040 0.550352 0.138900 4 6 0 1.530094 -0.483663 -0.095164 5 1 0 -2.591087 -0.465086 -0.105321 6 1 0 -1.102293 1.489153 -0.552107 7 1 0 1.102293 1.489152 0.552108 8 1 0 2.591087 -0.465087 0.105323 9 1 0 1.194814 -1.424196 -0.510179 10 1 0 -1.194814 -1.424196 0.510179 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3198458 5.6529036 4.6183076 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6395948413 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000607 0.000000 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464651983690E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708053 -0.000881581 -0.000184165 2 6 -0.000528225 0.000548762 0.000171961 3 6 0.000528197 0.000548692 -0.000172036 4 6 -0.000707904 -0.000881747 0.000184036 5 1 0.000160579 0.000225869 0.000086240 6 1 0.000041801 -0.000083166 -0.000006886 7 1 -0.000041819 -0.000083161 0.000006969 8 1 -0.000160669 0.000225970 -0.000086193 9 1 0.000234267 0.000190218 0.000035935 10 1 -0.000234280 0.000190143 -0.000035863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881747 RMS 0.000374831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769057 RMS 0.000237659 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.91D-05 DEPred=-1.63D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7208D-01 Trust test= 1.17D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.01866 0.01949 0.02729 0.02729 Eigenvalues --- 0.02748 0.03042 0.15609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16162 0.18525 0.22000 0.22512 Eigenvalues --- 0.27759 0.28203 0.28763 0.29094 0.34010 Eigenvalues --- 0.35080 0.39036 0.54677 0.81298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.77789173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15111 0.00086 -0.15197 Iteration 1 RMS(Cart)= 0.01709305 RMS(Int)= 0.00012117 Iteration 2 RMS(Cart)= 0.00018716 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51903 0.00077 -0.00044 0.00063 0.00019 2.51922 R2 2.04077 0.00018 -0.00010 0.00028 0.00019 2.04096 R3 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R4 2.77895 0.00015 0.00038 0.00036 0.00074 2.77969 R5 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R6 2.51903 0.00077 -0.00044 0.00063 0.00019 2.51922 R7 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R8 2.04077 0.00018 -0.00010 0.00029 0.00019 2.04096 R9 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 A1 2.15270 -0.00012 0.00068 -0.00013 0.00055 2.15325 A2 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A3 1.97234 0.00035 -0.00115 0.00101 -0.00014 1.97220 A4 2.16772 0.00021 -0.00080 -0.00009 -0.00089 2.16683 A5 2.11918 -0.00018 0.00089 0.00016 0.00105 2.12024 A6 1.99621 -0.00003 -0.00009 -0.00009 -0.00019 1.99603 A7 2.16772 0.00021 -0.00080 -0.00009 -0.00089 2.16683 A8 1.99621 -0.00003 -0.00009 -0.00009 -0.00019 1.99603 A9 2.11918 -0.00018 0.00089 0.00016 0.00105 2.12024 A10 2.15270 -0.00012 0.00068 -0.00013 0.00055 2.15325 A11 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A12 1.97234 0.00035 -0.00115 0.00101 -0.00014 1.97220 D1 3.13075 -0.00004 -0.00032 -0.00262 -0.00294 3.12781 D2 0.00257 0.00000 -0.00044 -0.00039 -0.00084 0.00173 D3 -0.00387 0.00003 -0.00046 0.00025 -0.00021 -0.00408 D4 -3.13205 0.00007 -0.00058 0.00248 0.00190 -3.13016 D5 0.70861 0.00011 0.01148 0.02144 0.03292 0.74153 D6 -2.44554 0.00007 0.01160 0.01935 0.03095 -2.41459 D7 -2.44554 0.00007 0.01160 0.01935 0.03095 -2.41459 D8 0.68349 0.00003 0.01172 0.01727 0.02898 0.71248 D9 3.13076 -0.00004 -0.00032 -0.00262 -0.00295 3.12781 D10 -0.00387 0.00003 -0.00046 0.00025 -0.00021 -0.00408 D11 0.00257 0.00000 -0.00044 -0.00040 -0.00084 0.00173 D12 -3.13206 0.00007 -0.00058 0.00248 0.00190 -3.13015 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.043521 0.001800 NO RMS Displacement 0.017111 0.001200 NO Predicted change in Energy=-4.834719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533071 -0.483346 -0.106128 2 6 0 0.721672 0.544932 0.141809 3 6 0 -0.721674 0.544929 -0.141814 4 6 0 -1.533069 -0.483352 0.106123 5 1 0 2.593877 -0.465211 0.095916 6 1 0 1.097424 1.478762 0.569784 7 1 0 -1.097430 1.478758 -0.569789 8 1 0 -2.593875 -0.465222 -0.095918 9 1 0 -1.201055 -1.417664 0.537504 10 1 0 1.201060 -1.417660 -0.537508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333116 0.000000 3 C 2.478406 1.470948 0.000000 4 C 3.073478 2.478406 1.333115 0.000000 5 H 1.080028 2.127827 3.474158 4.126999 0.000000 6 H 2.120499 1.093798 2.165072 3.314268 2.498591 7 H 3.314268 2.165072 1.093798 2.120499 4.224681 8 H 4.126999 3.474158 2.127827 1.080028 5.191298 9 H 2.960178 2.775830 2.131443 1.081324 3.937470 10 H 1.081324 2.131443 2.775830 2.960178 1.802310 6 7 8 9 10 6 H 0.000000 7 H 2.473057 0.000000 8 H 4.224681 2.498592 0.000000 9 H 3.697747 3.102596 1.802310 0.000000 10 H 3.102595 3.697748 3.937471 2.631693 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533599 -0.481040 0.098182 2 6 0 -0.720928 0.547239 -0.145548 3 6 0 0.720928 0.547239 0.145548 4 6 0 1.533599 -0.481041 -0.098182 5 1 0 -2.593344 -0.462907 -0.109355 6 1 0 -1.094460 1.481069 -0.575465 7 1 0 1.094461 1.481070 0.575463 8 1 0 2.593345 -0.462908 0.109352 9 1 0 1.203826 -1.415353 -0.531277 10 1 0 -1.203826 -1.415353 0.531276 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3985475 5.6270841 4.6180495 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6248311608 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000433 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464586558199E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569668 -0.000602901 -0.000280212 2 6 -0.000461026 0.000290976 -0.000102960 3 6 0.000460990 0.000291076 0.000103008 4 6 -0.000569586 -0.000602952 0.000280450 5 1 0.000064480 0.000231050 0.000169850 6 1 0.000045241 -0.000079435 0.000050153 7 1 -0.000045251 -0.000079474 -0.000050222 8 1 -0.000064531 0.000231088 -0.000169969 9 1 0.000267221 0.000160292 -0.000048386 10 1 -0.000267208 0.000160279 0.000048289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602952 RMS 0.000291106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398075 RMS 0.000168628 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.54D-06 DEPred=-4.83D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 8.4853D-01 1.8665D-01 Trust test= 1.35D+00 RLast= 6.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02043 0.02729 0.02729 Eigenvalues --- 0.02737 0.03742 0.15787 0.15999 0.16000 Eigenvalues --- 0.16000 0.16194 0.18855 0.21882 0.22000 Eigenvalues --- 0.27439 0.28203 0.28759 0.29094 0.34010 Eigenvalues --- 0.34616 0.40487 0.54677 0.76901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.87798004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74692 -0.39538 -1.69989 1.34834 Iteration 1 RMS(Cart)= 0.01713428 RMS(Int)= 0.00012016 Iteration 2 RMS(Cart)= 0.00016491 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51922 0.00040 0.00090 -0.00056 0.00034 2.51956 R2 2.04096 0.00010 0.00048 -0.00028 0.00021 2.04116 R3 2.04341 -0.00008 0.00003 -0.00026 -0.00023 2.04317 R4 2.77969 -0.00007 0.00016 0.00023 0.00038 2.78007 R5 2.06698 -0.00003 -0.00028 0.00015 -0.00013 2.06684 R6 2.51922 0.00040 0.00090 -0.00056 0.00034 2.51956 R7 2.06698 -0.00003 -0.00029 0.00015 -0.00013 2.06684 R8 2.04096 0.00010 0.00048 -0.00028 0.00021 2.04116 R9 2.04341 -0.00008 0.00003 -0.00026 -0.00023 2.04317 A1 2.15325 -0.00016 0.00015 -0.00089 -0.00074 2.15251 A2 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A3 1.97220 0.00039 0.00078 0.00170 0.00248 1.97468 A4 2.16683 0.00015 -0.00028 -0.00004 -0.00032 2.16651 A5 2.12024 -0.00015 0.00053 -0.00033 0.00020 2.12044 A6 1.99603 0.00000 -0.00025 0.00038 0.00014 1.99616 A7 2.16683 0.00015 -0.00028 -0.00004 -0.00032 2.16651 A8 1.99603 0.00000 -0.00025 0.00038 0.00014 1.99616 A9 2.12024 -0.00015 0.00053 -0.00033 0.00020 2.12044 A10 2.15325 -0.00016 0.00015 -0.00089 -0.00074 2.15251 A11 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A12 1.97220 0.00039 0.00078 0.00170 0.00248 1.97468 D1 3.12781 0.00007 0.00057 0.00029 0.00086 3.12867 D2 0.00173 0.00003 0.00037 -0.00044 -0.00008 0.00165 D3 -0.00408 -0.00001 -0.00024 -0.00023 -0.00047 -0.00455 D4 -3.13016 -0.00005 -0.00044 -0.00097 -0.00141 -3.13157 D5 0.74153 0.00001 0.02415 0.00724 0.03139 0.77292 D6 -2.41459 0.00004 0.02435 0.00792 0.03228 -2.38231 D7 -2.41459 0.00004 0.02435 0.00792 0.03228 -2.38231 D8 0.71248 0.00007 0.02456 0.00861 0.03316 0.74564 D9 3.12781 0.00007 0.00057 0.00029 0.00086 3.12867 D10 -0.00408 -0.00001 -0.00024 -0.00023 -0.00047 -0.00455 D11 0.00173 0.00003 0.00037 -0.00044 -0.00008 0.00165 D12 -3.13015 -0.00005 -0.00044 -0.00097 -0.00141 -3.13157 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042758 0.001800 NO RMS Displacement 0.017148 0.001200 NO Predicted change in Energy=-3.618840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536762 -0.481071 -0.112757 2 6 0 0.720896 0.541168 0.146210 3 6 0 -0.720898 0.541165 -0.146216 4 6 0 -1.536760 -0.481077 0.112753 5 1 0 2.596197 -0.462709 0.096897 6 1 0 1.091086 1.468992 0.591564 7 1 0 -1.091092 1.468987 -0.591569 8 1 0 -2.596195 -0.462720 -0.096900 9 1 0 -1.208159 -1.408908 0.560131 10 1 0 1.208165 -1.408903 -0.560134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333294 0.000000 3 C 2.478531 1.471151 0.000000 4 C 3.081784 2.478531 1.333294 0.000000 5 H 1.080136 2.127664 3.474189 4.133029 0.000000 6 H 2.120717 1.093727 2.165288 3.307205 2.498304 7 H 3.307205 2.165288 1.093727 2.120717 4.219187 8 H 4.133029 3.474189 2.127664 1.080136 5.196008 9 H 2.974601 2.774055 2.130524 1.081201 3.947531 10 H 1.081201 2.130524 2.774055 2.974601 1.803776 6 7 8 9 10 6 H 0.000000 7 H 2.482279 0.000000 8 H 4.219187 2.498304 0.000000 9 H 3.683724 3.101999 1.803775 0.000000 10 H 3.101999 3.683725 3.947532 2.663384 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537538 -0.478269 0.101618 2 6 0 -0.719819 0.543971 -0.151432 3 6 0 0.719819 0.543971 0.151433 4 6 0 1.537538 -0.478269 -0.101618 5 1 0 -2.595426 -0.459909 -0.115707 6 1 0 -1.086775 1.471794 -0.599457 7 1 0 1.086775 1.471795 0.599456 8 1 0 2.595426 -0.459910 0.115706 9 1 0 1.212189 -1.406100 -0.551364 10 1 0 -1.212189 -1.406101 0.551364 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4903662 5.5994893 4.6172788 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6109675624 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000442 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464531709428E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211182 -0.000230246 -0.000098938 2 6 -0.000297529 0.000049631 -0.000064234 3 6 0.000297525 0.000049696 0.000064253 4 6 -0.000211169 -0.000230276 0.000099069 5 1 -0.000012601 0.000134032 0.000069448 6 1 0.000007490 -0.000013533 0.000010064 7 1 -0.000007492 -0.000013551 -0.000010100 8 1 0.000012584 0.000134046 -0.000069506 9 1 0.000132465 0.000060101 -0.000014243 10 1 -0.000132455 0.000060100 0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297529 RMS 0.000128371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233254 RMS 0.000076753 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.48D-06 DEPred=-3.62D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9431D-01 Trust test= 1.52D+00 RLast= 6.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02729 0.02729 Eigenvalues --- 0.02729 0.03823 0.11407 0.15887 0.15999 Eigenvalues --- 0.16000 0.16000 0.16307 0.21529 0.22000 Eigenvalues --- 0.27355 0.28203 0.28777 0.29094 0.34010 Eigenvalues --- 0.34529 0.39575 0.54677 0.78526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.92636570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54480 -0.69510 -0.02613 0.38912 -0.21269 Iteration 1 RMS(Cart)= 0.00345147 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R2 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R3 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R4 2.78007 -0.00023 -0.00005 -0.00066 -0.00071 2.77936 R5 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R6 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R7 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R8 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R9 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 A1 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A2 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A3 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 A4 2.16651 0.00004 0.00038 -0.00012 0.00025 2.16676 A5 2.12044 -0.00003 -0.00056 0.00030 -0.00026 2.12018 A6 1.99616 -0.00001 0.00019 -0.00018 0.00000 1.99616 A7 2.16651 0.00004 0.00038 -0.00012 0.00025 2.16676 A8 1.99616 -0.00001 0.00019 -0.00018 0.00000 1.99616 A9 2.12044 -0.00003 -0.00056 0.00030 -0.00026 2.12018 A10 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A11 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A12 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 D1 3.12867 0.00002 0.00048 -0.00035 0.00014 3.12881 D2 0.00165 0.00001 0.00014 0.00002 0.00015 0.00180 D3 -0.00455 -0.00001 0.00009 -0.00042 -0.00034 -0.00488 D4 -3.13157 -0.00001 -0.00026 -0.00006 -0.00032 -3.13189 D5 0.77292 0.00000 0.00497 0.00138 0.00635 0.77927 D6 -2.38231 0.00001 0.00529 0.00104 0.00633 -2.37598 D7 -2.38231 0.00001 0.00529 0.00104 0.00633 -2.37598 D8 0.74564 0.00001 0.00561 0.00071 0.00632 0.75196 D9 3.12867 0.00002 0.00048 -0.00034 0.00014 3.12881 D10 -0.00455 -0.00001 0.00009 -0.00042 -0.00034 -0.00488 D11 0.00165 0.00001 0.00014 0.00002 0.00015 0.00180 D12 -3.13157 -0.00001 -0.00026 -0.00006 -0.00032 -3.13189 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008364 0.001800 NO RMS Displacement 0.003452 0.001200 NO Predicted change in Energy=-7.332762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537693 -0.480841 -0.114206 2 6 0 0.720552 0.540007 0.146956 3 6 0 -0.720554 0.540004 -0.146961 4 6 0 -1.537691 -0.480847 0.114202 5 1 0 2.596732 -0.461140 0.097307 6 1 0 1.089685 1.466698 0.595590 7 1 0 -1.089690 1.466693 -0.595596 8 1 0 -2.596731 -0.461150 -0.097311 9 1 0 -1.209313 -1.407251 0.564557 10 1 0 1.209318 -1.407247 -0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333437 0.000000 3 C 2.478483 1.470773 0.000000 4 C 3.083855 2.478483 1.333437 0.000000 5 H 1.080134 2.127161 3.473665 4.134505 0.000000 6 H 2.120714 1.093749 2.164973 3.305718 2.497206 7 H 3.305718 2.164973 1.093749 2.120714 4.217389 8 H 4.134505 3.473665 2.127161 1.080134 5.197108 9 H 2.977415 2.773190 2.130011 1.081146 3.949611 10 H 1.081146 2.130011 2.773190 2.977415 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.483667 0.000000 8 H 4.217389 2.497206 0.000000 9 H 3.680480 3.101584 1.805022 0.000000 10 H 3.101584 3.680480 3.949611 2.669210 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538529 -0.477729 0.102322 2 6 0 -0.719396 0.543121 -0.152520 3 6 0 0.719396 0.543121 0.152520 4 6 0 1.538529 -0.477728 -0.102322 5 1 0 -2.595902 -0.458030 -0.117366 6 1 0 -1.085054 1.469811 -0.603993 7 1 0 1.085054 1.469811 0.603993 8 1 0 2.595902 -0.458030 0.117366 9 1 0 1.213641 -1.404134 -0.555200 10 1 0 -1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170941 5.5936123 4.6171811 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6098604698 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522574933E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004542 -0.000000967 -0.000002392 2 6 0.000028739 -0.000024077 -0.000021710 3 6 -0.000028731 -0.000024085 0.000021701 4 6 -0.000004546 -0.000000996 0.000002345 5 1 -0.000011062 0.000013567 0.000006172 6 1 0.000004309 0.000004426 0.000008859 7 1 -0.000004308 0.000004432 -0.000008843 8 1 0.000011059 0.000013576 -0.000006152 9 1 0.000012601 0.000007066 -0.000004904 10 1 -0.000012602 0.000007057 0.000004925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028739 RMS 0.000013160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028473 RMS 0.000010502 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 1 2 3 4 5 6 7 8 9 DE= -9.13D-07 DEPred=-7.33D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02729 0.02729 Eigenvalues --- 0.02745 0.03915 0.08721 0.15862 0.15999 Eigenvalues --- 0.16000 0.16000 0.16365 0.21615 0.22000 Eigenvalues --- 0.27344 0.28203 0.28822 0.29094 0.34010 Eigenvalues --- 0.34920 0.39268 0.54677 0.77701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.58770469D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00460 0.03120 -0.09350 0.04948 0.00822 Iteration 1 RMS(Cart)= 0.00059648 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R2 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R3 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R4 2.77936 0.00001 -0.00005 0.00006 0.00002 2.77938 R5 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R6 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R7 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 A1 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A2 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A3 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A4 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A5 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A6 1.99616 0.00000 0.00002 0.00000 0.00002 1.99619 A7 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A8 1.99616 0.00000 0.00002 0.00000 0.00002 1.99619 A9 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A10 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A11 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 3.12881 0.00001 0.00020 -0.00007 0.00013 3.12894 D2 0.00180 0.00000 0.00006 -0.00013 -0.00007 0.00173 D3 -0.00488 0.00000 0.00001 0.00006 0.00007 -0.00481 D4 -3.13189 -0.00001 -0.00013 -0.00001 -0.00013 -3.13202 D5 0.77927 -0.00001 -0.00124 0.00000 -0.00124 0.77803 D6 -2.37598 0.00000 -0.00111 0.00006 -0.00105 -2.37703 D7 -2.37598 0.00000 -0.00111 0.00006 -0.00105 -2.37703 D8 0.75196 0.00000 -0.00097 0.00011 -0.00086 0.75110 D9 3.12881 0.00000 0.00020 -0.00007 0.00013 3.12894 D10 -0.00488 0.00000 0.00001 0.00006 0.00007 -0.00481 D11 0.00180 0.00000 0.00006 -0.00014 -0.00007 0.00173 D12 -3.13189 -0.00001 -0.00013 0.00000 -0.00013 -3.13202 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.314028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2658 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.4672 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.2657 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1462 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4773 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3718 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1462 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3718 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4773 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.4672 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.2657 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2677 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.1034 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.2798 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -179.4441 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.6489 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -136.1335 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.1335 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 43.084 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.2677 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.2798 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.1034 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537693 -0.480841 -0.114206 2 6 0 0.720552 0.540007 0.146956 3 6 0 -0.720554 0.540004 -0.146961 4 6 0 -1.537691 -0.480847 0.114202 5 1 0 2.596732 -0.461140 0.097307 6 1 0 1.089685 1.466698 0.595590 7 1 0 -1.089690 1.466693 -0.595596 8 1 0 -2.596731 -0.461150 -0.097311 9 1 0 -1.209313 -1.407251 0.564557 10 1 0 1.209318 -1.407247 -0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333437 0.000000 3 C 2.478483 1.470773 0.000000 4 C 3.083855 2.478483 1.333437 0.000000 5 H 1.080134 2.127161 3.473665 4.134505 0.000000 6 H 2.120714 1.093749 2.164973 3.305718 2.497206 7 H 3.305718 2.164973 1.093749 2.120714 4.217389 8 H 4.134505 3.473665 2.127161 1.080134 5.197108 9 H 2.977415 2.773190 2.130011 1.081146 3.949611 10 H 1.081146 2.130011 2.773190 2.977415 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.483667 0.000000 8 H 4.217389 2.497206 0.000000 9 H 3.680480 3.101584 1.805022 0.000000 10 H 3.101584 3.680480 3.949611 2.669210 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538529 -0.477729 0.102322 2 6 0 -0.719396 0.543121 -0.152520 3 6 0 0.719396 0.543121 0.152520 4 6 0 1.538529 -0.477728 -0.102322 5 1 0 -2.595902 -0.458030 -0.117366 6 1 0 -1.085054 1.469811 -0.603993 7 1 0 1.085054 1.469811 0.603993 8 1 0 2.595902 -0.458030 0.117366 9 1 0 1.213641 -1.404134 -0.555200 10 1 0 -1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170941 5.5936123 4.6171811 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 2 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 0.29614 -0.14087 4 1PZ -0.02206 -0.02768 0.01886 -0.11779 0.09476 5 2 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 6 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 7 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 8 1PZ 0.03977 0.01372 0.01213 -0.12971 0.11808 9 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 10 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 12 1PZ -0.03977 0.01372 -0.01213 -0.12971 -0.11808 13 4 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 14 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 15 1PY 0.10336 -0.09703 -0.13102 -0.29614 -0.14087 16 1PZ 0.02206 -0.02768 -0.01886 -0.11779 -0.09476 17 5 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 18 6 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 19 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 20 8 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 22 10 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S -0.01892 0.01249 0.01538 -0.00806 -0.04587 2 1PX 0.15650 0.44833 -0.19229 -0.31082 -0.14303 3 1PY 0.40256 0.07166 0.38435 0.11575 0.06743 4 1PZ -0.16591 0.15125 -0.08650 -0.12756 0.42736 5 2 C 1S 0.00864 0.05356 -0.08179 0.05077 0.02542 6 1PX -0.31063 -0.04418 -0.06042 0.40062 -0.08561 7 1PY -0.30623 -0.24128 -0.20652 -0.14846 0.32697 8 1PZ 0.00013 0.24804 0.25000 0.11131 0.38952 9 3 C 1S 0.00864 -0.05356 0.08179 0.05077 -0.02542 10 1PX 0.31063 -0.04418 -0.06042 -0.40062 -0.08561 11 1PY -0.30623 0.24128 0.20652 -0.14846 -0.32697 12 1PZ -0.00013 0.24804 0.25000 -0.11131 0.38952 13 4 C 1S -0.01892 -0.01249 -0.01538 -0.00806 0.04587 14 1PX -0.15650 0.44833 -0.19229 0.31082 -0.14303 15 1PY 0.40256 -0.07166 -0.38435 0.11575 -0.06743 16 1PZ 0.16591 0.15125 -0.08650 0.12756 0.42736 17 5 H 1S -0.09523 -0.32543 0.17150 0.27260 0.01838 18 6 H 1S -0.11282 -0.17846 -0.25730 -0.23389 0.14542 19 7 H 1S -0.11283 0.17846 0.25730 -0.23389 -0.14542 20 8 H 1S -0.09523 0.32543 -0.17150 0.27260 -0.01838 21 9 H 1S -0.27098 -0.09232 0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 0.09232 -0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 0.03307 -0.00370 -0.08190 2 1PX -0.07062 -0.07678 0.10649 0.13603 -0.01753 3 1PY 0.23513 0.23152 -0.13235 -0.00095 -0.29738 4 1PZ 0.49351 0.48034 -0.40988 0.03072 0.09061 5 2 C 1S -0.00550 -0.00900 -0.00691 0.27189 -0.03607 6 1PX -0.07235 0.08621 -0.09156 0.57607 -0.04532 7 1PY 0.11082 -0.16896 0.21644 -0.02105 -0.35043 8 1PZ 0.41743 -0.41336 0.49299 0.12157 0.20145 9 3 C 1S -0.00550 0.00900 -0.00691 -0.27189 -0.03607 10 1PX 0.07235 0.08621 0.09156 0.57607 0.04532 11 1PY 0.11082 0.16896 0.21644 0.02105 -0.35043 12 1PZ -0.41743 -0.41336 -0.49299 0.12157 -0.20145 13 4 C 1S 0.02272 -0.02401 0.03307 0.00370 -0.08190 14 1PX 0.07062 -0.07678 -0.10649 0.13603 0.01753 15 1PY 0.23513 -0.23152 -0.13235 0.00095 -0.29738 16 1PZ -0.49351 0.48034 0.40988 0.03072 -0.09061 17 5 H 1S -0.01039 -0.00734 -0.01035 0.21664 0.08792 18 6 H 1S -0.06065 -0.04704 -0.06014 0.05919 0.39828 19 7 H 1S -0.06065 0.04704 -0.06014 -0.05919 0.39828 20 8 H 1S -0.01039 0.00734 -0.01035 -0.21664 0.08792 21 9 H 1S -0.00860 -0.00158 0.00258 0.09536 -0.25147 22 10 H 1S -0.00860 0.00158 0.00258 -0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07939 -0.19059 0.09236 -0.17734 0.40690 2 1PX 0.07970 -0.22672 0.44254 0.37065 -0.11939 3 1PY -0.18263 -0.36073 0.12672 -0.07852 0.09248 4 1PZ 0.10801 0.11607 0.04477 0.10402 -0.05686 5 2 C 1S -0.24503 0.39095 -0.26630 -0.04289 -0.23229 6 1PX -0.04822 -0.15185 0.17599 -0.22235 0.20527 7 1PY -0.29878 -0.22507 0.14667 0.12042 0.03882 8 1PZ 0.07875 0.03274 -0.04470 -0.08839 0.00887 9 3 C 1S 0.24503 -0.39095 -0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 -0.17599 -0.22235 -0.20527 11 1PY 0.29878 0.22507 0.14667 -0.12042 0.03882 12 1PZ 0.07875 0.03274 0.04470 -0.08839 -0.00887 13 4 C 1S -0.07939 0.19059 0.09236 0.17734 0.40690 14 1PX 0.07970 -0.22672 -0.44254 0.37065 0.11939 15 1PY 0.18263 0.36073 0.12672 0.07852 0.09248 16 1PZ 0.10801 0.11607 -0.04477 0.10402 0.05686 17 5 H 1S 0.04515 -0.02354 0.34983 0.45966 -0.39267 18 6 H 1S 0.43693 -0.15071 0.10854 -0.14949 0.18411 19 7 H 1S -0.43693 0.15071 0.10854 0.14949 0.18411 20 8 H 1S -0.04515 0.02354 0.34983 -0.45966 -0.39267 21 9 H 1S 0.30256 0.13334 -0.13417 0.08340 -0.15041 22 10 H 1S -0.30256 -0.13334 -0.13417 -0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 0.37800 2 1PX -0.07794 0.06662 3 1PY 0.30167 -0.14909 4 1PZ -0.14621 0.06882 5 2 C 1S -0.17873 0.01346 6 1PX 0.11190 0.02098 7 1PY -0.15715 0.28328 8 1PZ 0.10948 -0.08063 9 3 C 1S -0.17873 -0.01346 10 1PX -0.11190 0.02098 11 1PY -0.15715 -0.28328 12 1PZ -0.10948 -0.08063 13 4 C 1S -0.20235 -0.37801 14 1PX 0.07794 0.06662 15 1PY 0.30167 0.14909 16 1PZ 0.14621 0.06882 17 5 H 1S 0.02544 -0.16880 18 6 H 1S 0.27924 -0.20743 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.02544 0.16880 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03933 1.09642 3 1PY -0.05131 -0.04586 1.06591 4 1PZ 0.00991 0.02901 -0.02954 1.04962 5 2 C 1S 0.32543 0.32355 0.38953 -0.09277 1.10585 6 1PX -0.30047 -0.11403 -0.39594 -0.05572 -0.01168 7 1PY -0.39585 -0.40509 -0.19061 0.40262 0.05836 8 1PZ 0.09606 -0.05718 0.40005 0.79917 -0.02516 9 3 C 1S -0.00453 -0.01839 0.00049 -0.01515 0.26147 10 1PX 0.01081 0.02877 0.00661 -0.00265 -0.46081 11 1PY 0.00784 -0.00177 -0.01074 -0.03010 -0.02298 12 1PZ 0.00459 0.02119 0.01215 -0.01014 -0.10676 13 4 C 1S -0.01058 -0.01277 0.01823 0.03167 -0.00453 14 1PX 0.01277 0.00770 0.00471 0.00006 0.01839 15 1PY 0.01823 -0.00471 0.04783 0.09509 0.00049 16 1PZ -0.03167 0.00006 -0.09509 -0.13907 0.01515 17 5 H 1S 0.55678 -0.79033 0.04335 -0.17590 -0.01424 18 6 H 1S -0.00798 -0.00466 -0.02165 0.01320 0.56275 19 7 H 1S 0.03268 0.04105 0.00350 -0.07040 -0.02063 20 8 H 1S 0.00386 0.00206 -0.00701 -0.01001 0.05261 21 9 H 1S 0.00229 0.00957 -0.00111 -0.00727 -0.01915 22 10 H 1S 0.55355 0.26995 -0.68613 0.34116 0.00428 6 7 8 9 10 6 1PX 0.97875 7 1PY -0.02664 1.03794 8 1PZ 0.00895 -0.03118 0.99016 9 3 C 1S 0.46081 -0.02298 0.10676 1.10585 10 1PX -0.63698 0.02241 -0.18330 0.01168 0.97875 11 1PY -0.02241 0.09260 -0.01958 0.05836 0.02664 12 1PZ -0.18330 0.01958 0.18090 0.02516 0.00895 13 4 C 1S -0.01081 0.00784 -0.00459 0.32543 0.30047 14 1PX 0.02877 0.00177 0.02119 -0.32355 -0.11403 15 1PY -0.00661 -0.01074 -0.01215 0.38953 0.39594 16 1PZ -0.00265 0.03010 -0.01014 0.09277 -0.05572 17 5 H 1S -0.00118 0.00992 -0.00283 0.05261 -0.07809 18 6 H 1S -0.27269 0.68018 -0.32799 -0.02063 0.02970 19 7 H 1S -0.02970 0.01343 0.01623 0.56275 0.27269 20 8 H 1S 0.07809 -0.00600 0.01773 -0.01424 0.00118 21 9 H 1S -0.02848 0.00013 -0.00394 0.00428 -0.01144 22 10 H 1S 0.01144 0.01451 -0.00338 -0.01915 0.02848 11 12 13 14 15 11 1PY 1.03794 12 1PZ 0.03118 0.99016 13 4 C 1S -0.39585 -0.09606 1.11920 14 1PX 0.40509 -0.05718 0.03933 1.09642 15 1PY -0.19061 -0.40004 -0.05131 0.04586 1.06591 16 1PZ -0.40262 0.79917 -0.00991 0.02901 0.02954 17 5 H 1S -0.00600 -0.01773 0.00386 -0.00206 -0.00701 18 6 H 1S 0.01343 -0.01623 0.03268 -0.04105 0.00350 19 7 H 1S 0.68018 0.32799 -0.00798 0.00466 -0.02165 20 8 H 1S 0.00992 0.00283 0.55678 0.79033 0.04335 21 9 H 1S 0.01451 0.00338 0.55355 -0.26995 -0.68613 22 10 H 1S 0.00013 0.00394 0.00229 -0.00957 -0.00111 16 17 18 19 20 16 1PZ 1.04962 17 5 H 1S 0.01001 0.85116 18 6 H 1S 0.07040 -0.02233 0.85877 19 7 H 1S -0.01320 -0.01134 -0.00237 0.85877 20 8 H 1S 0.17590 0.00861 -0.01134 -0.02233 0.85116 21 9 H 1S -0.34116 -0.00279 0.00638 0.08890 -0.00045 22 10 H 1S 0.00727 -0.00045 0.08890 0.00638 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 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 0.97875 7 1PY 0.00000 1.03794 8 1PZ 0.00000 0.00000 0.99016 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 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 1.03794 12 1PZ 0.00000 0.99016 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09642 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06591 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 1.04962 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 C 1S 1.10585 6 1PX 0.97875 7 1PY 1.03794 8 1PZ 0.99016 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 C 1S 1.11920 14 1PX 1.09642 15 1PY 1.06591 16 1PZ 1.04962 17 5 H 1S 0.85116 18 6 H 1S 0.85877 19 7 H 1S 0.85877 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858766 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 C -0.112701 3 C -0.112701 4 C -0.331150 5 H 0.148838 6 H 0.141234 7 H 0.141234 8 H 0.148838 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 2 C 0.028533 3 C 0.028533 4 C -0.028533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986046978D+01 E-N=-1.143402671276D+02 KE=-1.311226977344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226977344D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|OHC15|26-Jan-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,1.5376932518,-0.4808408342,-0.1142063 316|C,0.7205520006,0.5400068631,0.1469558477|C,-0.720554232,0.54000394 69,-0.1469605272|C,-1.5376914496,-0.4808467767,0.1142024014|H,2.596732 4837,-0.46114005,0.0973069881|H,1.0896846158,1.466697805,0.5955901816| H,-1.0896904681,1.4666930183,-0.5955957452|H,-2.5967307052,-0.46115046 23,-0.0973112304|H,-1.2093127244,-1.4072514858,0.5645567145|H,1.209318 2272,-1.4072470243,-0.5645602989||Version=EM64W-G09RevD.01|State=1-A|H F=0.0464523|RMSD=6.024e-009|RMSF=1.316e-005|Dipole=0.,0.0561701,-0.000 0003|PG=C01 [X(C4H6)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:44:10 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\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5376932518,-0.4808408342,-0.1142063316 C,0,0.7205520006,0.5400068631,0.1469558477 C,0,-0.720554232,0.5400039469,-0.1469605272 C,0,-1.5376914496,-0.4808467767,0.1142024014 H,0,2.5967324837,-0.46114005,0.0973069881 H,0,1.0896846158,1.466697805,0.5955901816 H,0,-1.0896904681,1.4666930183,-0.5955957452 H,0,-2.5967307052,-0.4611504623,-0.0973112304 H,0,-1.2093127244,-1.4072514858,0.5645567145 H,0,1.2093182272,-1.4072470243,-0.5645602989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4708 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.2658 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.4672 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.2657 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1462 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.4773 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.3718 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1462 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.3718 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4773 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.2658 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 123.4672 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 113.2657 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.2677 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.1034 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -0.2798 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -179.4441 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 44.6489 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -136.1335 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -136.1335 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 43.084 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 179.2677 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -0.2798 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) 0.1034 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,9) -179.4441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537693 -0.480841 -0.114206 2 6 0 0.720552 0.540007 0.146956 3 6 0 -0.720554 0.540004 -0.146961 4 6 0 -1.537691 -0.480847 0.114202 5 1 0 2.596732 -0.461140 0.097307 6 1 0 1.089685 1.466698 0.595590 7 1 0 -1.089690 1.466693 -0.595596 8 1 0 -2.596731 -0.461150 -0.097311 9 1 0 -1.209313 -1.407251 0.564557 10 1 0 1.209318 -1.407247 -0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333437 0.000000 3 C 2.478483 1.470773 0.000000 4 C 3.083855 2.478483 1.333437 0.000000 5 H 1.080134 2.127161 3.473665 4.134505 0.000000 6 H 2.120714 1.093749 2.164973 3.305718 2.497206 7 H 3.305718 2.164973 1.093749 2.120714 4.217389 8 H 4.134505 3.473665 2.127161 1.080134 5.197108 9 H 2.977415 2.773190 2.130011 1.081146 3.949611 10 H 1.081146 2.130011 2.773190 2.977415 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.483667 0.000000 8 H 4.217389 2.497206 0.000000 9 H 3.680480 3.101584 1.805022 0.000000 10 H 3.101584 3.680480 3.949611 2.669210 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538529 -0.477729 0.102322 2 6 0 -0.719396 0.543121 -0.152520 3 6 0 0.719396 0.543121 0.152520 4 6 0 1.538529 -0.477728 -0.102322 5 1 0 -2.595902 -0.458030 -0.117366 6 1 0 -1.085054 1.469811 -0.603993 7 1 0 1.085054 1.469811 0.603993 8 1 0 2.595902 -0.458030 0.117366 9 1 0 1.213641 -1.404134 -0.555200 10 1 0 -1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170941 5.5936123 4.6171811 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907397864735 -0.902776071175 0.193361301581 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 -1.359462120730 1.026349369107 -0.288221073351 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 1.359462153044 1.026349410556 0.288221012128 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 2.907397869771 -0.902776010567 -0.193361445343 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 -4.905544674618 -0.865551061872 -0.221788840162 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 -2.050455155165 2.777539792929 -1.141381014926 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 2.050455132567 2.777539631944 1.141381413648 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 4.905544573577 -0.865551293055 0.221789259479 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 2.293448219731 -2.653428714667 -1.049175392908 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 -2.293448320193 -2.653428542804 1.049175804779 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6098604698 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Butadiene_PM6_breaksym_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522574932E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0035 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 2 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 0.29614 -0.14087 4 1PZ -0.02206 -0.02768 0.01886 -0.11779 0.09476 5 2 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 6 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 7 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 8 1PZ 0.03977 0.01372 0.01213 -0.12971 0.11808 9 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 10 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 12 1PZ -0.03977 0.01372 -0.01213 -0.12971 -0.11808 13 4 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 14 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 15 1PY 0.10336 -0.09703 -0.13102 -0.29614 -0.14087 16 1PZ 0.02206 -0.02768 -0.01886 -0.11779 -0.09476 17 5 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 18 6 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 19 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 20 8 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 22 10 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S -0.01892 0.01249 0.01538 -0.00806 -0.04587 2 1PX 0.15650 0.44833 -0.19229 -0.31082 -0.14303 3 1PY 0.40256 0.07166 0.38435 0.11575 0.06743 4 1PZ -0.16591 0.15125 -0.08650 -0.12756 0.42736 5 2 C 1S 0.00864 0.05356 -0.08179 0.05077 0.02542 6 1PX -0.31063 -0.04418 -0.06042 0.40062 -0.08561 7 1PY -0.30623 -0.24128 -0.20652 -0.14846 0.32697 8 1PZ 0.00013 0.24804 0.25000 0.11131 0.38952 9 3 C 1S 0.00864 -0.05356 0.08179 0.05077 -0.02542 10 1PX 0.31063 -0.04418 -0.06042 -0.40062 -0.08561 11 1PY -0.30623 0.24128 0.20652 -0.14846 -0.32697 12 1PZ -0.00013 0.24804 0.25000 -0.11131 0.38952 13 4 C 1S -0.01892 -0.01249 -0.01538 -0.00806 0.04587 14 1PX -0.15650 0.44833 -0.19229 0.31082 -0.14303 15 1PY 0.40256 -0.07166 -0.38435 0.11575 -0.06743 16 1PZ 0.16591 0.15125 -0.08650 0.12756 0.42736 17 5 H 1S -0.09523 -0.32543 0.17150 0.27260 0.01838 18 6 H 1S -0.11282 -0.17846 -0.25730 -0.23389 0.14542 19 7 H 1S -0.11283 0.17846 0.25730 -0.23389 -0.14542 20 8 H 1S -0.09523 0.32543 -0.17150 0.27260 -0.01838 21 9 H 1S -0.27098 -0.09232 0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 0.09232 -0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 0.03307 -0.00370 -0.08190 2 1PX -0.07062 -0.07678 0.10649 0.13603 -0.01753 3 1PY 0.23513 0.23152 -0.13235 -0.00095 -0.29738 4 1PZ 0.49351 0.48034 -0.40988 0.03072 0.09061 5 2 C 1S -0.00550 -0.00900 -0.00691 0.27189 -0.03607 6 1PX -0.07235 0.08621 -0.09156 0.57607 -0.04532 7 1PY 0.11082 -0.16896 0.21644 -0.02105 -0.35043 8 1PZ 0.41743 -0.41336 0.49299 0.12157 0.20145 9 3 C 1S -0.00550 0.00900 -0.00691 -0.27189 -0.03607 10 1PX 0.07235 0.08621 0.09156 0.57607 0.04532 11 1PY 0.11082 0.16896 0.21644 0.02105 -0.35043 12 1PZ -0.41743 -0.41336 -0.49299 0.12157 -0.20145 13 4 C 1S 0.02272 -0.02401 0.03307 0.00370 -0.08190 14 1PX 0.07062 -0.07678 -0.10649 0.13603 0.01753 15 1PY 0.23513 -0.23152 -0.13235 0.00095 -0.29738 16 1PZ -0.49351 0.48034 0.40988 0.03072 -0.09061 17 5 H 1S -0.01039 -0.00734 -0.01035 0.21664 0.08792 18 6 H 1S -0.06065 -0.04704 -0.06014 0.05919 0.39828 19 7 H 1S -0.06065 0.04704 -0.06014 -0.05919 0.39828 20 8 H 1S -0.01039 0.00734 -0.01035 -0.21664 0.08792 21 9 H 1S -0.00860 -0.00158 0.00258 0.09536 -0.25147 22 10 H 1S -0.00860 0.00158 0.00258 -0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07939 -0.19059 0.09236 -0.17734 0.40690 2 1PX 0.07970 -0.22672 0.44254 0.37065 -0.11939 3 1PY -0.18263 -0.36073 0.12672 -0.07852 0.09248 4 1PZ 0.10801 0.11607 0.04477 0.10402 -0.05686 5 2 C 1S -0.24503 0.39095 -0.26630 -0.04289 -0.23229 6 1PX -0.04822 -0.15185 0.17599 -0.22235 0.20527 7 1PY -0.29878 -0.22507 0.14667 0.12042 0.03882 8 1PZ 0.07875 0.03274 -0.04470 -0.08839 0.00887 9 3 C 1S 0.24503 -0.39095 -0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 -0.17599 -0.22235 -0.20527 11 1PY 0.29878 0.22507 0.14667 -0.12042 0.03882 12 1PZ 0.07875 0.03274 0.04470 -0.08839 -0.00887 13 4 C 1S -0.07939 0.19059 0.09236 0.17734 0.40690 14 1PX 0.07970 -0.22672 -0.44254 0.37065 0.11939 15 1PY 0.18263 0.36073 0.12672 0.07852 0.09248 16 1PZ 0.10801 0.11607 -0.04477 0.10402 0.05686 17 5 H 1S 0.04515 -0.02354 0.34983 0.45966 -0.39267 18 6 H 1S 0.43693 -0.15071 0.10854 -0.14949 0.18411 19 7 H 1S -0.43693 0.15071 0.10854 0.14949 0.18411 20 8 H 1S -0.04515 0.02354 0.34983 -0.45966 -0.39267 21 9 H 1S 0.30256 0.13334 -0.13417 0.08340 -0.15041 22 10 H 1S -0.30256 -0.13334 -0.13417 -0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 0.37800 2 1PX -0.07794 0.06662 3 1PY 0.30167 -0.14909 4 1PZ -0.14621 0.06882 5 2 C 1S -0.17873 0.01346 6 1PX 0.11190 0.02098 7 1PY -0.15715 0.28328 8 1PZ 0.10948 -0.08063 9 3 C 1S -0.17873 -0.01346 10 1PX -0.11190 0.02098 11 1PY -0.15715 -0.28328 12 1PZ -0.10948 -0.08063 13 4 C 1S -0.20235 -0.37801 14 1PX 0.07794 0.06662 15 1PY 0.30167 0.14909 16 1PZ 0.14621 0.06882 17 5 H 1S 0.02544 -0.16880 18 6 H 1S 0.27924 -0.20743 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.02544 0.16880 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03933 1.09642 3 1PY -0.05131 -0.04586 1.06591 4 1PZ 0.00991 0.02901 -0.02954 1.04962 5 2 C 1S 0.32543 0.32355 0.38953 -0.09277 1.10585 6 1PX -0.30047 -0.11403 -0.39594 -0.05572 -0.01168 7 1PY -0.39585 -0.40509 -0.19061 0.40262 0.05836 8 1PZ 0.09606 -0.05718 0.40005 0.79917 -0.02516 9 3 C 1S -0.00453 -0.01839 0.00049 -0.01515 0.26147 10 1PX 0.01081 0.02877 0.00661 -0.00265 -0.46081 11 1PY 0.00784 -0.00177 -0.01074 -0.03010 -0.02298 12 1PZ 0.00459 0.02119 0.01215 -0.01014 -0.10676 13 4 C 1S -0.01058 -0.01277 0.01823 0.03167 -0.00453 14 1PX 0.01277 0.00770 0.00471 0.00006 0.01839 15 1PY 0.01823 -0.00471 0.04783 0.09509 0.00049 16 1PZ -0.03167 0.00006 -0.09509 -0.13907 0.01515 17 5 H 1S 0.55678 -0.79033 0.04335 -0.17590 -0.01424 18 6 H 1S -0.00798 -0.00466 -0.02165 0.01320 0.56275 19 7 H 1S 0.03268 0.04105 0.00350 -0.07040 -0.02063 20 8 H 1S 0.00386 0.00206 -0.00701 -0.01001 0.05261 21 9 H 1S 0.00229 0.00957 -0.00111 -0.00727 -0.01915 22 10 H 1S 0.55355 0.26995 -0.68613 0.34116 0.00428 6 7 8 9 10 6 1PX 0.97875 7 1PY -0.02664 1.03794 8 1PZ 0.00895 -0.03118 0.99016 9 3 C 1S 0.46081 -0.02298 0.10676 1.10585 10 1PX -0.63698 0.02241 -0.18330 0.01168 0.97875 11 1PY -0.02241 0.09260 -0.01958 0.05836 0.02664 12 1PZ -0.18330 0.01958 0.18090 0.02516 0.00895 13 4 C 1S -0.01081 0.00784 -0.00459 0.32543 0.30047 14 1PX 0.02877 0.00177 0.02119 -0.32355 -0.11403 15 1PY -0.00661 -0.01074 -0.01215 0.38953 0.39594 16 1PZ -0.00265 0.03010 -0.01014 0.09277 -0.05572 17 5 H 1S -0.00118 0.00992 -0.00283 0.05261 -0.07809 18 6 H 1S -0.27269 0.68018 -0.32799 -0.02063 0.02970 19 7 H 1S -0.02970 0.01343 0.01623 0.56275 0.27269 20 8 H 1S 0.07809 -0.00600 0.01773 -0.01424 0.00118 21 9 H 1S -0.02848 0.00013 -0.00394 0.00428 -0.01144 22 10 H 1S 0.01144 0.01451 -0.00338 -0.01915 0.02848 11 12 13 14 15 11 1PY 1.03794 12 1PZ 0.03118 0.99016 13 4 C 1S -0.39585 -0.09606 1.11920 14 1PX 0.40509 -0.05718 0.03933 1.09642 15 1PY -0.19061 -0.40004 -0.05131 0.04586 1.06591 16 1PZ -0.40262 0.79917 -0.00991 0.02901 0.02954 17 5 H 1S -0.00600 -0.01773 0.00386 -0.00206 -0.00701 18 6 H 1S 0.01343 -0.01623 0.03268 -0.04105 0.00350 19 7 H 1S 0.68018 0.32799 -0.00798 0.00466 -0.02165 20 8 H 1S 0.00992 0.00283 0.55678 0.79033 0.04335 21 9 H 1S 0.01451 0.00338 0.55355 -0.26995 -0.68613 22 10 H 1S 0.00013 0.00394 0.00229 -0.00957 -0.00111 16 17 18 19 20 16 1PZ 1.04962 17 5 H 1S 0.01001 0.85116 18 6 H 1S 0.07040 -0.02233 0.85877 19 7 H 1S -0.01320 -0.01134 -0.00237 0.85877 20 8 H 1S 0.17590 0.00861 -0.01134 -0.02233 0.85116 21 9 H 1S -0.34116 -0.00279 0.00638 0.08890 -0.00045 22 10 H 1S 0.00727 -0.00045 0.08890 0.00638 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 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 0.97875 7 1PY 0.00000 1.03794 8 1PZ 0.00000 0.00000 0.99016 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 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 1.03794 12 1PZ 0.00000 0.99016 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09642 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06591 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 1.04962 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 C 1S 1.10585 6 1PX 0.97875 7 1PY 1.03794 8 1PZ 0.99016 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 C 1S 1.11920 14 1PX 1.09642 15 1PY 1.06591 16 1PZ 1.04962 17 5 H 1S 0.85116 18 6 H 1S 0.85877 19 7 H 1S 0.85877 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858766 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 C -0.112701 3 C -0.112701 4 C -0.331150 5 H 0.148838 6 H 0.141234 7 H 0.141234 8 H 0.148838 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 2 C 0.028533 3 C 0.028533 4 C -0.028533 APT charges: 1 1 C -0.427478 2 C -0.085357 3 C -0.085357 4 C -0.427478 5 H 0.195528 6 H 0.149128 7 H 0.149128 8 H 0.195528 9 H 0.168171 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 2 C 0.063771 3 C 0.063771 4 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986046978D+01 E-N=-1.143402671299D+02 KE=-1.311226977251D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226977251D+01 Exact polarizability: 50.204 0.000 36.596 -3.210 0.000 11.237 Approx polarizability: 30.368 0.000 29.161 -1.598 0.000 7.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6593 -0.2763 -0.0668 1.7068 2.1698 6.1075 Low frequencies --- 77.8317 282.0030 431.2527 Diagonal vibrational polarizability: 1.8281543 2.9995530 5.6181241 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 -- 77.8313 282.0030 431.2527 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 2 6 -0.02 0.06 0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 0.05 0.07 0.07 4 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 5 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 6 1 -0.15 0.17 0.44 -0.03 -0.04 -0.25 0.12 -0.16 -0.20 7 1 0.15 0.17 -0.44 0.03 -0.04 0.25 0.12 0.16 -0.20 8 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 9 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 10 1 0.17 -0.18 -0.39 0.38 0.11 0.22 -0.27 0.07 0.29 4 5 6 A A A Frequencies -- 601.7785 675.1924 915.3988 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 5 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 6 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 7 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 8 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 9 1 0.26 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.26 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3023 972.9036 1038.6606 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9655 4.8006 38.6651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 3 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 4 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 5 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 6 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 7 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 8 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 10 1 0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.2139 1046.9019 1136.8845 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1546 134.8281 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 4 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 5 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 6 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 7 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 8 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 9 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 10 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3192 1285.9154 1328.6342 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2115 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 2 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 4 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 6 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 7 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 8 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5102 1778.3508 1789.4358 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4679 2.3430 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 2 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 4 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 5 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 6 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 7 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5313 2723.5561 2746.5693 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6012 0.0589 73.5066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 2 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 3 6 0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 4 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 0.03 0.02 0.01 5 1 0.39 0.02 0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 6 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 7 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 8 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 9 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 0.11 -0.38 0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6373 2784.5532 2790.5846 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2807 140.9037 74.7655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 2 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 5 1 0.24 0.01 0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 6 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 7 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 8 1 -0.24 0.01 -0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 9 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - 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 -- 83.87476 322.64324 390.87512 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51709 5.59361 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.48 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.65 2574.60 3915.67 3918.58 3951.70 3960.43 4006.35 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250215D-23 -23.601687 -54.344892 Total V=0 0.330960D+13 12.519775 28.827848 Vib (Bot) 0.435170D-35 -35.361341 -81.422497 Vib (Bot) 1 0.264690D+01 0.422738 0.973390 Vib (Bot) 2 0.681050D+00 -0.166821 -0.384120 Vib (Bot) 3 0.403634D+00 -0.394012 -0.907246 Vib (Bot) 4 0.247677D+00 -0.606115 -1.395631 Vib (V=0) 0.575600D+01 0.760121 1.750243 Vib (V=0) 1 0.319371D+01 0.504296 1.161184 Vib (V=0) 2 0.134488D+01 0.128685 0.296308 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004541 -0.000000968 -0.000002391 2 6 0.000028738 -0.000024076 -0.000021711 3 6 -0.000028731 -0.000024084 0.000021702 4 6 -0.000004545 -0.000000997 0.000002344 5 1 -0.000011062 0.000013567 0.000006172 6 1 0.000004309 0.000004426 0.000008858 7 1 -0.000004308 0.000004432 -0.000008843 8 1 0.000011059 0.000013576 -0.000006153 9 1 0.000012601 0.000007066 -0.000004904 10 1 -0.000012602 0.000007058 0.000004925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028738 RMS 0.000013160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028472 RMS 0.000010502 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42689 0.77713 0.78876 Angle between quadratic step and forces= 78.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064058 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R4 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R5 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R6 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R7 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 A1 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A2 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A3 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A4 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A5 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A6 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A7 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A8 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A9 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A10 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A11 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 3.12881 0.00001 0.00000 0.00012 0.00012 3.12893 D2 0.00180 0.00000 0.00000 -0.00007 -0.00007 0.00174 D3 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D4 -3.13189 -0.00001 0.00000 -0.00014 -0.00014 -3.13203 D5 0.77927 -0.00001 0.00000 -0.00129 -0.00129 0.77798 D6 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 D7 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 D8 0.75196 0.00000 0.00000 -0.00094 -0.00094 0.75101 D9 3.12881 0.00000 0.00000 0.00012 0.00012 3.12893 D10 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D11 0.00180 0.00000 0.00000 -0.00007 -0.00007 0.00174 D12 -3.13189 -0.00001 0.00000 -0.00014 -0.00014 -3.13203 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.332421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4708 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2658 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.4672 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.2657 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1462 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4773 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3718 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1462 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3718 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4773 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.4672 -DE/DX = 0.0 ! ! A12 A(8,4,9) 113.2657 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2677 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.1034 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.2798 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -179.4441 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.6489 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -136.1335 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.1335 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 43.084 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.2677 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.2798 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.1034 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|OHC15|26-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.5376932518,-0.4808408342,-0.1142063316|C,0.7205 520006,0.5400068631,0.1469558477|C,-0.720554232,0.5400039469,-0.146960 5272|C,-1.5376914496,-0.4808467767,0.1142024014|H,2.5967324837,-0.4611 4005,0.0973069881|H,1.0896846158,1.466697805,0.5955901816|H,-1.0896904 681,1.4666930183,-0.5955957452|H,-2.5967307052,-0.4611504623,-0.097311 2304|H,-1.2093127244,-1.4072514858,0.5645567145|H,1.2093182272,-1.4072 470243,-0.5645602989||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=9.228e-010|RMSF=1.316e-005|ZeroPoint=0.0785305|Thermal=0.0834475| Dipole=0.,0.0561701,-0.0000003|DipoleDeriv=-0.5076616,-0.0114313,-0.00 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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 Fri Jan 26 15:44:14 2018.