Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8140. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.67492 0.94427 0. H -4.94059 1.40653 -0.9277 C -3.90757 -0.39093 0. H -3.6419 -0.85319 -0.9277 C -5.01487 1.53579 1.17094 H -5.75698 2.30639 1.18965 H -4.53955 1.23117 2.07988 C -3.56761 -0.98244 1.17094 H -3.83053 -0.52497 2.1018 H -3.03446 -1.91013 1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 16.297 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674923 0.944272 0.000000 2 1 0 -4.940589 1.406533 -0.927705 3 6 0 -3.907565 -0.390929 0.000000 4 1 0 -3.641899 -0.853189 -0.927705 5 6 0 -5.014873 1.535787 1.170944 6 1 0 -5.756979 2.306391 1.189645 7 1 0 -4.539546 1.231169 2.079884 8 6 0 -3.567615 -0.982444 1.170944 9 1 0 -3.830530 -0.524970 2.101801 10 1 0 -3.034460 -1.910132 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606327 1.070000 0.000000 5 C 1.355200 2.103938 2.511867 3.463611 0.000000 6 H 2.107479 2.441190 3.480103 4.351975 1.070000 7 H 2.103938 3.039273 2.712290 3.767746 1.070000 8 C 2.511867 3.463611 1.355200 2.103938 2.904487 9 H 2.699859 3.760431 2.107479 3.053066 2.552623 10 H 3.492135 4.360193 2.103938 2.421527 3.974473 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.950961 2.582809 0.000000 9 H 3.543986 1.893992 1.070000 0.000000 10 H 5.019143 3.601503 1.070000 1.852234 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 -0.768954 0.625741 0.014252 2 1 0 -1.300317 1.554335 0.030593 3 6 0 0.770994 0.622941 0.001961 4 1 0 1.305923 1.549596 0.009791 5 6 0 -1.453425 -0.543861 0.004442 6 1 0 -2.493394 -0.557290 -0.246924 7 1 0 -0.952161 -1.457028 0.248901 8 6 0 1.450964 -0.549142 -0.018740 9 1 0 0.921550 -1.478958 -0.026656 10 1 0 2.520922 -0.544731 -0.027197 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1062840 6.1008577 4.6354784 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.453112520950 1.182479655347 0.026932194880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.457242628424 2.937267744924 0.057813177112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.456968215495 1.177188417835 0.003705127973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.467837526349 2.928312746581 0.018503195762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.746575600082 -1.027748748651 0.008394182999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.711831730396 -1.053124828476 -0.466618013063 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 16 - 16 -1.799323805186 -2.753384334492 0.470355243410 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 C8 Shell 8 SP 6 bf 17 - 20 2.741925105037 -1.037728183333 -0.035412776076 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 H9 Shell 9 S 6 bf 21 - 21 1.741477706068 -2.794826192162 -0.050371714415 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 4.763851734587 -1.029391983568 -0.051394267465 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 70.7297503473 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) = 0.587652889812E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.02904 -0.93522 -0.79644 -0.67904 -0.62720 Alpha occ. eigenvalues -- -0.54309 -0.52226 -0.46623 -0.44981 -0.42165 Alpha occ. eigenvalues -- -0.35034 Alpha virt. eigenvalues -- 0.01003 0.06439 0.14751 0.19044 0.20945 Alpha virt. eigenvalues -- 0.21662 0.21819 0.22738 0.23483 0.23694 Alpha virt. eigenvalues -- 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02904 -0.93522 -0.79644 -0.67904 -0.62720 1 1 C 1S 0.47670 0.33662 -0.33386 -0.31142 -0.01320 2 1PX 0.04063 -0.20942 -0.17906 0.15894 -0.33862 3 1PY -0.11524 -0.11024 -0.24044 -0.16456 0.23130 4 1PZ -0.00104 -0.00116 -0.00101 0.00083 -0.02145 5 2 H 1S 0.16935 0.16014 -0.22904 -0.28986 0.23145 6 3 C 1S 0.47707 -0.33596 -0.33366 0.31165 -0.01992 7 1PX -0.04074 -0.20989 0.17832 0.16294 0.33715 8 1PY -0.11517 0.11060 -0.24079 0.16638 0.23002 9 1PZ -0.00047 0.00321 -0.00409 0.00260 -0.00843 10 4 H 1S 0.16960 -0.16031 -0.22871 0.29227 0.22743 11 5 C 1S 0.39468 0.46882 0.33651 0.25967 0.06829 12 1PX 0.10404 0.00670 -0.07547 -0.10268 -0.37427 13 1PY 0.10553 0.11385 -0.17173 -0.30163 0.13979 14 1PZ 0.00347 -0.00283 0.00273 0.00315 -0.07145 15 6 H 1S 0.13762 0.21610 0.20210 0.19661 0.27475 16 7 H 1S 0.17827 0.16043 0.23869 0.23993 -0.17470 17 8 C 1S 0.39543 -0.46844 0.33651 -0.25905 0.06917 18 1PX -0.10348 0.00466 0.07500 -0.09622 0.38707 19 1PY 0.10596 -0.11477 -0.17200 0.30425 0.13855 20 1PZ 0.00280 -0.00107 -0.00119 0.00681 -0.00563 21 9 H 1S 0.17895 -0.15819 0.23944 -0.24281 -0.17500 22 10 H 1S 0.13808 -0.21739 0.20182 -0.19171 0.28109 6 7 8 9 10 O O O O O Eigenvalues -- -0.54309 -0.52226 -0.46623 -0.44981 -0.42165 1 1 C 1S 0.00238 0.06373 0.04548 0.07566 0.00420 2 1PX -0.20685 0.00660 -0.08175 0.44680 0.13764 3 1PY -0.37641 -0.28482 0.35616 -0.01761 -0.07740 4 1PZ -0.02582 0.06421 0.15471 -0.17405 0.47792 5 2 H 1S -0.16891 -0.14994 0.31591 -0.14362 -0.11524 6 3 C 1S 0.00371 -0.06561 -0.06442 0.03474 0.03904 7 1PX 0.20461 0.03438 0.08428 -0.44023 -0.14705 8 1PY -0.38379 0.27265 -0.33163 -0.15707 -0.00532 9 1PZ -0.01709 0.03250 0.08951 -0.12248 0.54402 10 4 H 1S -0.17264 0.15082 -0.24431 -0.27167 -0.03742 11 5 C 1S -0.01146 0.04044 -0.01445 0.00492 0.00078 12 1PX 0.08084 0.49263 0.13191 -0.20721 -0.22716 13 1PY 0.44072 0.03404 -0.38125 -0.08013 0.13033 14 1PZ -0.04743 0.13810 0.21502 -0.21037 0.31827 15 6 H 1S -0.06768 -0.34760 -0.13534 0.20688 0.12627 16 7 H 1S -0.27690 0.15570 0.30828 -0.08490 -0.12429 17 8 C 1S -0.01091 -0.04223 0.01301 0.00576 0.00605 18 1PX -0.09097 0.48912 0.05706 0.35166 0.05682 19 1PY 0.44141 -0.01204 0.39302 0.13603 -0.04570 20 1PZ -0.00024 0.01445 0.07331 -0.09691 0.45125 21 9 H 1S -0.27052 -0.15537 -0.25291 -0.23956 -0.00945 22 10 H 1S -0.07897 0.33076 0.04417 0.28691 0.04986 11 12 13 14 15 O V V V V Eigenvalues -- -0.35034 0.01003 0.06439 0.14751 0.19044 1 1 C 1S -0.00506 -0.00556 -0.00750 0.32237 -0.07295 2 1PX 0.03342 -0.00184 -0.01250 0.59422 0.04956 3 1PY -0.02779 0.00141 0.00383 0.03802 0.41386 4 1PZ 0.44489 -0.45652 -0.55131 -0.02315 0.01462 5 2 H 1S -0.04655 -0.02517 -0.01846 -0.02539 -0.30399 6 3 C 1S 0.02375 0.01723 0.01644 -0.31944 -0.06650 7 1PX -0.05893 -0.03461 -0.02195 0.59385 -0.05113 8 1PY 0.00434 0.00576 -0.00708 -0.03830 0.41307 9 1PZ -0.40751 -0.43383 0.57023 0.00020 0.00426 10 4 H 1S -0.01063 -0.00600 -0.00416 0.01937 -0.30741 11 5 C 1S 0.00253 0.00087 0.00131 -0.01316 0.09352 12 1PX -0.16186 -0.11752 -0.09191 0.07091 0.09063 13 1PY 0.09105 0.06653 0.05044 0.01946 0.39357 14 1PZ 0.54334 0.53845 0.40281 0.06292 -0.04284 15 6 H 1S 0.03801 -0.02348 -0.03031 0.17040 0.00883 16 7 H 1S -0.03916 0.02223 0.02819 -0.05422 0.23645 17 8 C 1S 0.00451 0.00197 0.00047 0.01265 0.09281 18 1PX -0.00001 0.00435 -0.00440 0.08617 -0.08180 19 1PY -0.00854 -0.01055 0.00356 -0.01048 0.39395 20 1PZ -0.54305 0.54016 -0.44102 -0.00591 0.00453 21 9 H 1S 0.00088 -0.00263 -0.00214 0.06042 0.23639 22 10 H 1S 0.00838 0.00388 0.00410 -0.17583 0.00713 16 17 18 19 20 V V V V V Eigenvalues -- 0.20945 0.21662 0.21819 0.22738 0.23483 1 1 C 1S 0.37290 0.26427 -0.22291 0.01450 0.05590 2 1PX -0.13496 -0.17172 0.08887 0.00429 -0.23921 3 1PY -0.25880 -0.11048 -0.32461 0.18552 0.05473 4 1PZ -0.00262 0.01669 -0.02076 0.00116 -0.01472 5 2 H 1S -0.14279 -0.17926 0.46832 -0.13987 -0.17743 6 3 C 1S -0.37980 0.30383 0.15180 0.01042 -0.00909 7 1PX -0.13754 0.17598 0.04533 -0.00934 -0.19954 8 1PY 0.26622 -0.01811 0.34253 0.17706 -0.03645 9 1PZ 0.00474 -0.00534 0.00716 0.00343 0.00396 10 4 H 1S 0.14388 -0.28689 -0.41165 -0.12762 0.11820 11 5 C 1S -0.17132 -0.12469 0.04960 0.42281 -0.28522 12 1PX -0.23205 -0.37817 0.17095 -0.02449 0.35321 13 1PY -0.37987 -0.09624 -0.18097 -0.15855 -0.08601 14 1PZ -0.00092 -0.08545 0.08028 0.00479 0.08590 15 6 H 1S -0.08749 -0.28126 0.13658 -0.32205 0.51384 16 7 H 1S -0.09645 0.19520 -0.31919 -0.36694 -0.01852 17 8 C 1S 0.17510 -0.12362 -0.01078 0.42696 0.25020 18 1PX -0.24536 0.41667 0.08016 0.03124 0.31539 19 1PY 0.38403 -0.03094 0.19763 -0.15947 0.04981 20 1PZ 0.00729 -0.00281 0.00214 -0.00186 -0.00263 21 9 H 1S 0.09026 0.26960 0.25242 -0.37074 -0.00710 22 10 H 1S 0.09794 -0.30860 -0.06799 -0.32998 -0.44707 21 22 V V Eigenvalues -- 0.23694 0.24892 1 1 C 1S -0.25987 0.01197 2 1PX 0.20213 -0.06235 3 1PY -0.11665 0.26670 4 1PZ 0.00938 -0.00728 5 2 H 1S 0.33282 -0.20264 6 3 C 1S -0.26782 -0.01873 7 1PX -0.24401 -0.06989 8 1PY -0.11434 -0.27045 9 1PZ -0.00145 -0.00054 10 4 H 1S 0.35509 0.21164 11 5 C 1S 0.11255 0.32867 12 1PX -0.19282 0.14611 13 1PY 0.22633 -0.17642 14 1PZ -0.06542 0.05590 15 6 H 1S -0.25457 -0.08312 16 7 H 1S 0.16684 -0.45280 17 8 C 1S 0.17362 -0.32715 18 1PX 0.25764 0.16026 19 1PY 0.24101 0.18765 20 1PZ 0.00118 0.00209 21 9 H 1S 0.15567 0.45984 22 10 H 1S -0.34624 0.07497 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12216 2 1PX -0.01189 0.97339 3 1PY 0.06412 -0.03121 1.04110 4 1PZ -0.00575 0.00757 -0.00873 0.97165 5 2 H 1S 0.58321 -0.36709 0.70134 -0.02503 0.86249 6 3 C 1S 0.24900 0.46304 -0.00710 0.01964 -0.02653 7 1PX -0.46384 -0.69157 0.00021 -0.03381 0.03855 8 1PY -0.00536 0.00272 0.07309 -0.00345 0.00103 9 1PZ 0.00542 0.01255 -0.00252 0.23315 -0.00235 10 4 H 1S -0.02669 -0.03871 0.00122 -0.00676 -0.00691 11 5 C 1S 0.30820 -0.23608 -0.43516 -0.00248 -0.00845 12 1PX 0.27148 -0.05352 -0.32456 -0.17330 -0.00652 13 1PY 0.43592 -0.31734 -0.44805 0.09049 -0.02502 14 1PZ 0.00177 -0.02787 0.00257 0.95068 0.01107 15 6 H 1S -0.01292 -0.00757 0.00946 -0.01319 -0.01402 16 7 H 1S 0.00684 0.00990 0.01274 0.01226 0.08077 17 8 C 1S -0.00693 -0.01243 0.00772 0.00314 0.03304 18 1PX 0.02490 0.03469 0.00680 0.00035 -0.02695 19 1PY 0.00204 -0.01747 0.00482 -0.00641 0.04075 20 1PZ 0.00178 -0.00330 0.00323 0.00667 0.01105 21 9 H 1S -0.02035 -0.02901 -0.00069 -0.00249 0.00910 22 10 H 1S 0.05206 0.07917 -0.00361 0.00290 -0.01334 6 7 8 9 10 6 3 C 1S 1.12218 7 1PX 0.01257 0.97355 8 1PY 0.06401 0.03154 1.04079 9 1PZ 0.00076 -0.00141 0.00040 0.97297 10 4 H 1S 0.58338 0.37050 0.69994 0.00482 0.86294 11 5 C 1S -0.00687 0.01251 0.00746 -0.00190 0.03292 12 1PX -0.02482 0.03348 -0.00729 -0.00527 0.02667 13 1PY 0.00207 0.01823 0.00524 0.00424 0.04135 14 1PZ -0.00193 0.00864 0.00195 0.00525 0.00209 15 6 H 1S 0.05142 -0.07869 -0.00324 0.00721 -0.01318 16 7 H 1S -0.02014 0.02893 -0.00043 -0.00464 0.00884 17 8 C 1S 0.30813 0.23411 -0.43626 -0.00720 -0.00858 18 1PX -0.27065 -0.05744 0.32242 0.01329 0.00467 19 1PY 0.43681 0.31151 -0.45036 -0.02178 -0.02611 20 1PZ 0.00001 0.02809 -0.02025 0.97151 0.00231 21 9 H 1S 0.00651 -0.01032 0.01321 0.00008 0.08133 22 10 H 1S -0.01300 0.00866 0.00954 0.00033 -0.01432 11 12 13 14 15 11 5 C 1S 1.12582 12 1PX -0.03586 1.10906 13 1PY -0.05953 -0.04457 1.07311 14 1PZ 0.00102 0.00493 -0.00348 1.02692 15 6 H 1S 0.56668 -0.78953 -0.00639 -0.15035 0.84907 16 7 H 1S 0.56134 0.37901 -0.69587 0.14401 -0.01047 17 8 C 1S -0.02915 -0.01989 0.01589 -0.00299 0.01011 18 1PX 0.01960 0.00795 -0.01221 0.00021 -0.00461 19 1PY 0.01598 0.01062 -0.03619 0.01078 -0.00786 20 1PZ -0.00077 0.04804 -0.02579 -0.22570 0.00214 21 9 H 1S 0.00265 0.01957 -0.00303 -0.00336 -0.00232 22 10 H 1S 0.01004 0.00483 -0.00766 -0.00011 0.00543 16 17 18 19 20 16 7 H 1S 0.84545 17 8 C 1S 0.00094 1.12618 18 1PX -0.01697 0.03457 1.10620 19 1PY -0.00052 -0.06036 0.04315 1.07174 20 1PZ 0.00198 -0.00175 -0.00075 0.00255 1.02718 21 9 H 1S 0.06044 0.56205 -0.39254 -0.70259 -0.00507 22 10 H 1S -0.00218 0.56583 0.80459 0.00136 -0.00866 21 22 21 9 H 1S 0.84546 22 10 H 1S -0.01122 0.85057 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12216 2 1PX 0.00000 0.97339 3 1PY 0.00000 0.00000 1.04110 4 1PZ 0.00000 0.00000 0.00000 0.97165 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 C 1S 1.12218 7 1PX 0.00000 0.97355 8 1PY 0.00000 0.00000 1.04079 9 1PZ 0.00000 0.00000 0.00000 0.97297 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86294 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12582 12 1PX 0.00000 1.10906 13 1PY 0.00000 0.00000 1.07311 14 1PZ 0.00000 0.00000 0.00000 1.02692 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84907 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84545 17 8 C 1S 0.00000 1.12618 18 1PX 0.00000 0.00000 1.10620 19 1PY 0.00000 0.00000 0.00000 1.07174 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02718 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 0.84546 22 10 H 1S 0.00000 0.85057 Gross orbital populations: 1 1 1 C 1S 1.12216 2 1PX 0.97339 3 1PY 1.04110 4 1PZ 0.97165 5 2 H 1S 0.86249 6 3 C 1S 1.12218 7 1PX 0.97355 8 1PY 1.04079 9 1PZ 0.97297 10 4 H 1S 0.86294 11 5 C 1S 1.12582 12 1PX 1.10906 13 1PY 1.07311 14 1PZ 1.02692 15 6 H 1S 0.84907 16 7 H 1S 0.84545 17 8 C 1S 1.12618 18 1PX 1.10620 19 1PY 1.07174 20 1PZ 1.02718 21 9 H 1S 0.84546 22 10 H 1S 0.85057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108304 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109497 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.334908 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849074 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.845454 0.000000 0.000000 0.000000 8 C 0.000000 4.331301 0.000000 0.000000 9 H 0.000000 0.000000 0.845458 0.000000 10 H 0.000000 0.000000 0.000000 0.850567 Mulliken charges: 1 1 C -0.108304 2 H 0.137505 3 C -0.109497 4 H 0.137057 5 C -0.334908 6 H 0.150926 7 H 0.154546 8 C -0.331301 9 H 0.154542 10 H 0.149433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029202 3 C 0.027560 5 C -0.029435 8 C -0.027326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0060 Y= 0.1363 Z= 0.0292 Tot= 0.1396 N-N= 7.072975034733D+01 E-N=-1.146114113123D+02 KE=-1.308995728921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029035 -1.010674 2 O -0.935220 -0.914246 3 O -0.796439 -0.787807 4 O -0.679035 -0.673058 5 O -0.627199 -0.591092 6 O -0.543088 -0.481573 7 O -0.522256 -0.489093 8 O -0.466230 -0.442980 9 O -0.449809 -0.428369 10 O -0.421652 -0.392862 11 O -0.350337 -0.333226 12 V 0.010027 -0.248538 13 V 0.064391 -0.211987 14 V 0.147508 -0.173582 15 V 0.190438 -0.163763 16 V 0.209453 -0.143902 17 V 0.216619 -0.185215 18 V 0.218185 -0.204542 19 V 0.227379 -0.221730 20 V 0.234835 -0.189664 21 V 0.236940 -0.184412 22 V 0.248919 -0.189530 Total kinetic energy from orbitals=-1.308995728921D+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 0.016766057 -0.030031243 0.025393247 2 1 -0.003107390 -0.006455887 -0.009551456 3 6 -0.011525186 0.032602745 0.026932153 4 1 -0.002315537 0.003449013 -0.009508801 5 6 0.007929756 -0.012228316 -0.030992266 6 1 0.002414608 0.007737721 0.005334230 7 1 -0.006433715 -0.000392186 0.009723180 8 6 -0.007741259 0.012916756 -0.032452048 9 1 0.002251043 -0.003721360 0.008552243 10 1 0.001761625 -0.003877244 0.006569517 ------------------------------------------------------------------- Cartesian Forces: Max 0.032602745 RMS 0.015094785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044622796 RMS 0.010968900 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.63441815D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09101127 RMS(Int)= 0.00437234 Iteration 2 RMS(Cart)= 0.00511810 RMS(Int)= 0.00015867 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.00015801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00626 0.00000 0.01612 0.01612 2.03812 R2 2.91018 -0.04462 0.00000 -0.14799 -0.14799 2.76219 R3 2.56096 -0.01688 0.00000 -0.03038 -0.03038 2.53058 R4 2.02201 0.00618 0.00000 0.01590 0.01590 2.03791 R5 2.56096 -0.01823 0.00000 -0.03281 -0.03281 2.52815 R6 2.02201 0.00399 0.00000 0.01027 0.01027 2.03228 R7 2.02201 0.00551 0.00000 0.01419 0.01419 2.03619 R8 2.02201 0.00530 0.00000 0.01363 0.01363 2.03563 R9 2.02201 0.00420 0.00000 0.01081 0.01081 2.03281 A1 2.09241 -0.01472 0.00000 -0.07433 -0.07435 2.01806 A2 2.09241 0.00200 0.00000 0.02050 0.02046 2.11288 A3 2.09836 0.01272 0.00000 0.05383 0.05380 2.15216 A4 2.09241 -0.01485 0.00000 -0.07497 -0.07503 2.01739 A5 2.09836 0.01286 0.00000 0.05442 0.05437 2.15272 A6 2.09241 0.00199 0.00000 0.02055 0.02049 2.11290 A7 2.09836 0.00286 0.00000 0.01624 0.01624 2.11459 A8 2.09241 0.00684 0.00000 0.03881 0.03881 2.13122 A9 2.09241 -0.00971 0.00000 -0.05505 -0.05505 2.03737 A10 2.09836 0.00634 0.00000 0.03595 0.03594 2.13430 A11 2.09241 0.00350 0.00000 0.01983 0.01983 2.11224 A12 2.09241 -0.00984 0.00000 -0.05578 -0.05579 2.03663 D1 0.00000 -0.00038 0.00000 -0.00918 -0.00872 -0.00872 D2 3.14159 0.00024 0.00000 0.01102 0.01094 -3.13065 D3 3.14159 0.00006 0.00000 0.00519 0.00527 -3.13632 D4 0.00000 0.00069 0.00000 0.02539 0.02493 0.02493 D5 0.28444 -0.00527 0.00000 -0.12016 -0.11998 0.16446 D6 -2.85716 -0.00523 0.00000 -0.11915 -0.11897 -2.97613 D7 -2.85716 -0.00572 0.00000 -0.13453 -0.13470 -2.99186 D8 0.28444 -0.00567 0.00000 -0.13352 -0.13370 0.15074 D9 0.00000 -0.00040 0.00000 -0.01207 -0.01232 -0.01232 D10 3.14159 -0.00067 0.00000 -0.01832 -0.01857 3.12302 D11 -3.14159 0.00023 0.00000 0.00813 0.00838 -3.13321 D12 0.00000 -0.00004 0.00000 0.00188 0.00214 0.00214 Item Value Threshold Converged? Maximum Force 0.044623 0.000450 NO RMS Force 0.010969 0.000300 NO Maximum Displacement 0.232172 0.001800 NO RMS Displacement 0.092627 0.001200 NO Predicted change in Energy=-9.140108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.670887 0.900833 0.038038 2 1 0 -4.917928 1.296519 -0.934395 3 6 0 -3.921903 -0.354380 0.038166 4 1 0 -3.698551 -0.763581 -0.934277 5 6 0 -5.025038 1.545994 1.156786 6 1 0 -5.689865 2.390723 1.125209 7 1 0 -4.662405 1.250614 2.127491 8 6 0 -3.546402 -0.986483 1.155866 9 1 0 -3.765636 -0.599630 2.137020 10 1 0 -3.010363 -1.918123 1.112492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078529 0.000000 3 C 1.461689 2.159493 0.000000 4 H 2.158960 2.393929 1.078414 0.000000 5 C 1.339123 2.108731 2.465692 3.386185 0.000000 6 H 2.107138 2.456652 3.441358 4.261039 1.075434 7 H 2.118544 3.072872 2.736718 3.789514 1.077507 8 C 2.464948 3.385613 1.337838 2.107494 2.932543 9 H 2.734336 3.789030 2.118905 3.076401 2.674071 10 H 3.443588 4.261746 2.104846 2.448639 4.007616 6 7 8 9 10 6 H 0.000000 7 H 1.833055 0.000000 8 C 4.000112 2.682186 0.000000 9 H 3.697111 2.056134 1.077211 0.000000 10 H 5.074056 3.714883 1.075719 1.832627 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 -0.730198 0.595039 0.002727 2 1 0 -1.195483 1.568007 0.010995 3 6 0 0.731478 0.593212 0.008633 4 1 0 1.198444 1.565275 0.012186 5 6 0 -1.467006 -0.523158 0.003729 6 1 0 -2.532469 -0.487574 -0.137985 7 1 0 -1.029239 -1.497393 0.146015 8 6 0 1.465492 -0.525087 -0.012294 9 1 0 1.019850 -1.505726 -0.023849 10 1 0 2.540308 -0.482629 -0.024137 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1644865 6.1308488 4.7053360 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 71.0698531192 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001468 0.000212 -0.000468 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) = 0.490675187425E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0037 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 0.000515045 0.002568907 0.007005222 2 1 -0.004911212 0.000497990 -0.006701015 3 6 0.002202019 0.000098784 0.006056513 4 1 0.001720511 -0.002411549 -0.006895841 5 6 0.000583634 -0.000753338 -0.007511571 6 1 0.001448398 0.004406830 0.003677260 7 1 -0.004412795 0.000448953 0.003590201 8 6 -0.000272460 -0.000168910 -0.006677336 9 1 0.001638018 -0.002472142 0.003256643 10 1 0.001488842 -0.002215525 0.004199924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511571 RMS 0.003816054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009629168 RMS 0.003986163 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= -9.70D-03 DEPred=-9.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0325D+00 Trust test= 1.06D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01529 0.02464 0.02681 Eigenvalues --- 0.02681 0.02684 0.13459 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16336 0.20097 0.22000 Eigenvalues --- 0.34118 0.37039 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39262 0.53923 0.57427 RFO step: Lambda=-3.26961541D-03 EMin= 2.36849527D-03 Quartic linear search produced a step of 0.14590. Iteration 1 RMS(Cart)= 0.08279447 RMS(Int)= 0.00282286 Iteration 2 RMS(Cart)= 0.00305351 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00002353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03812 0.00735 0.00235 0.02240 0.02475 2.06287 R2 2.76219 0.00963 -0.02159 0.03637 0.01478 2.77697 R3 2.53058 0.00240 -0.00443 0.00446 0.00003 2.53061 R4 2.03791 0.00749 0.00232 0.02282 0.02513 2.06304 R5 2.52815 0.00375 -0.00479 0.00723 0.00244 2.53059 R6 2.03228 0.00246 0.00150 0.00756 0.00906 2.04133 R7 2.03619 0.00163 0.00207 0.00510 0.00717 2.04337 R8 2.03563 0.00175 0.00199 0.00545 0.00744 2.04308 R9 2.03281 0.00249 0.00158 0.00767 0.00924 2.04206 A1 2.01806 -0.00386 -0.01085 -0.02003 -0.03093 1.98713 A2 2.11288 -0.00323 0.00299 -0.01600 -0.01307 2.09980 A3 2.15216 0.00709 0.00785 0.03629 0.04408 2.19624 A4 2.01739 -0.00386 -0.01095 -0.02001 -0.03101 1.98638 A5 2.15272 0.00708 0.00793 0.03624 0.04412 2.19684 A6 2.11290 -0.00321 0.00299 -0.01588 -0.01294 2.09996 A7 2.11459 0.00279 0.00237 0.01927 0.02164 2.13623 A8 2.13122 0.00284 0.00566 0.01953 0.02519 2.15641 A9 2.03737 -0.00562 -0.00803 -0.03879 -0.04682 1.99055 A10 2.13430 0.00257 0.00524 0.01769 0.02292 2.15722 A11 2.11224 0.00309 0.00289 0.02140 0.02428 2.13652 A12 2.03663 -0.00566 -0.00814 -0.03903 -0.04719 1.98944 D1 -0.00872 0.00037 -0.00127 0.03455 0.03327 0.02455 D2 -3.13065 0.00013 0.00160 0.01512 0.01670 -3.11394 D3 -3.13632 0.00009 0.00077 0.01387 0.01465 -3.12168 D4 0.02493 -0.00016 0.00364 -0.00556 -0.00192 0.02302 D5 0.16446 -0.00315 -0.01750 -0.10528 -0.12279 0.04167 D6 -2.97613 -0.00322 -0.01736 -0.10829 -0.12566 -3.10179 D7 -2.99186 -0.00284 -0.01965 -0.08351 -0.10315 -3.09502 D8 0.15074 -0.00292 -0.01951 -0.08653 -0.10603 0.04471 D9 -0.01232 -0.00002 -0.00180 0.00503 0.00323 -0.00910 D10 3.12302 0.00027 -0.00271 0.01678 0.01407 3.13709 D11 -3.13321 -0.00027 0.00122 -0.01542 -0.01420 3.13578 D12 0.00214 0.00001 0.00031 -0.00367 -0.00336 -0.00122 Item Value Threshold Converged? Maximum Force 0.009629 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.249814 0.001800 NO RMS Displacement 0.083112 0.001200 NO Predicted change in Energy=-2.079090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.679525 0.900569 0.061653 2 1 0 -4.937961 1.260765 -0.935900 3 6 0 -3.924420 -0.360094 0.061153 4 1 0 -3.708516 -0.744145 -0.937712 5 6 0 -5.052347 1.590720 1.147005 6 1 0 -5.644199 2.492219 1.084553 7 1 0 -4.794602 1.301846 2.156626 8 6 0 -3.512620 -1.028510 1.146005 9 1 0 -3.692383 -0.694635 2.158476 10 1 0 -2.962405 -1.956248 1.080538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091624 0.000000 3 C 1.469508 2.156053 0.000000 4 H 2.155613 2.351851 1.091714 0.000000 5 C 1.339139 2.111977 2.501393 3.406393 0.000000 6 H 2.123741 2.469308 3.484348 4.279074 1.080227 7 H 2.136160 3.096119 2.812519 3.865305 1.081303 8 C 2.501766 3.406862 1.339128 2.112136 3.038277 9 H 2.813501 3.866551 2.136474 3.096626 2.845245 10 H 3.485402 4.279955 2.124223 2.469657 4.117433 6 7 8 9 10 6 H 0.000000 7 H 1.813324 0.000000 8 C 4.116181 2.845240 0.000000 9 H 3.888307 2.280532 1.081149 0.000000 10 H 5.194313 3.889741 1.080610 1.812866 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 -0.734909 0.575503 -0.001103 2 1 0 -1.176204 1.573849 -0.015505 3 6 0 0.734583 0.575348 0.005877 4 1 0 1.175377 1.574015 0.020179 5 6 0 -1.519065 -0.510024 0.003524 6 1 0 -2.596323 -0.446027 -0.044554 7 1 0 -1.139487 -1.521286 0.053385 8 6 0 1.519193 -0.509771 -0.007023 9 1 0 1.139985 -1.522195 -0.016146 10 1 0 2.597840 -0.444690 -0.005011 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8463517 5.7857039 4.5293442 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 70.6094406529 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000449 0.000252 -0.000426 Ang= -0.08 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) = 0.470993644742E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 -0.000476396 0.000477467 0.005055198 2 1 -0.001251695 0.000468821 -0.001223999 3 6 0.001222491 -0.000102551 0.004899813 4 1 0.000463528 -0.000994952 -0.001204637 5 6 0.002136314 -0.003762307 -0.004271709 6 1 0.000964323 0.000580575 0.000961933 7 1 -0.001201496 0.000164024 -0.000411508 8 6 -0.001835900 0.003732013 -0.004341483 9 1 0.000156062 -0.000718727 -0.000431808 10 1 -0.000177232 0.000155638 0.000968199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055198 RMS 0.002130176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005235395 RMS 0.001604603 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= -1.97D-03 DEPred=-2.08D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 8.4853D-01 7.8975D-01 Trust test= 9.47D-01 RLast= 2.63D-01 DXMaxT set to 7.90D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01543 0.02255 0.02681 Eigenvalues --- 0.02683 0.02691 0.12898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16504 0.21996 0.22306 Eigenvalues --- 0.33753 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.38745 0.53921 0.60085 RFO step: Lambda=-3.71938018D-04 EMin= 2.37236782D-03 Quartic linear search produced a step of 0.07152. Iteration 1 RMS(Cart)= 0.02049913 RMS(Int)= 0.00032182 Iteration 2 RMS(Cart)= 0.00033870 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00157 0.00177 0.00596 0.00773 2.07060 R2 2.77697 -0.00186 0.00106 -0.00650 -0.00544 2.77152 R3 2.53061 -0.00510 0.00000 -0.01047 -0.01047 2.52014 R4 2.06304 0.00154 0.00180 0.00591 0.00771 2.07075 R5 2.53059 -0.00524 0.00017 -0.01063 -0.01045 2.52013 R6 2.04133 -0.00010 0.00065 0.00020 0.00084 2.04218 R7 2.04337 -0.00071 0.00051 -0.00171 -0.00120 2.04216 R8 2.04308 -0.00065 0.00053 -0.00152 -0.00099 2.04209 R9 2.04206 -0.00028 0.00066 -0.00033 0.00033 2.04239 A1 1.98713 0.00152 -0.00221 0.00698 0.00475 1.99188 A2 2.09980 0.00059 -0.00094 0.00132 0.00038 2.10018 A3 2.19624 -0.00211 0.00315 -0.00827 -0.00513 2.19112 A4 1.98638 0.00164 -0.00222 0.00766 0.00544 1.99182 A5 2.19684 -0.00222 0.00316 -0.00882 -0.00567 2.19117 A6 2.09996 0.00058 -0.00093 0.00115 0.00023 2.10018 A7 2.13623 0.00100 0.00155 0.00797 0.00952 2.14574 A8 2.15641 0.00009 0.00180 0.00186 0.00366 2.16007 A9 1.99055 -0.00109 -0.00335 -0.00983 -0.01318 1.97736 A10 2.15722 0.00004 0.00164 0.00139 0.00302 2.16023 A11 2.13652 0.00095 0.00174 0.00780 0.00953 2.14605 A12 1.98944 -0.00099 -0.00337 -0.00916 -0.01254 1.97690 D1 0.02455 -0.00008 0.00238 0.00146 0.00383 0.02838 D2 -3.11394 -0.00003 0.00119 0.00309 0.00428 -3.10967 D3 -3.12168 0.00008 0.00105 0.01088 0.01193 -3.10974 D4 0.02302 0.00013 -0.00014 0.01251 0.01238 0.03539 D5 0.04167 -0.00084 -0.00878 -0.03422 -0.04301 -0.00134 D6 -3.10179 -0.00068 -0.00899 -0.02792 -0.03692 -3.13870 D7 -3.09502 -0.00100 -0.00738 -0.04421 -0.05159 3.13658 D8 0.04471 -0.00084 -0.00758 -0.03791 -0.04549 -0.00078 D9 -0.00910 0.00017 0.00023 0.00671 0.00695 -0.00215 D10 3.13709 -0.00010 0.00101 -0.00333 -0.00232 3.13477 D11 3.13578 0.00022 -0.00102 0.00842 0.00741 -3.14000 D12 -0.00122 -0.00005 -0.00024 -0.00162 -0.00186 -0.00308 Item Value Threshold Converged? Maximum Force 0.005235 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.069268 0.001800 NO RMS Displacement 0.020482 0.001200 NO Predicted change in Energy=-1.922375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.686714 0.894457 0.059690 2 1 0 -4.954482 1.256728 -0.939137 3 6 0 -3.924431 -0.358506 0.058531 4 1 0 -3.702407 -0.746720 -0.941847 5 6 0 -5.048461 1.580781 1.144394 6 1 0 -5.607544 2.504333 1.096085 7 1 0 -4.812204 1.276549 2.154081 8 6 0 -3.513104 -1.016747 1.142971 9 1 0 -3.702023 -0.685864 2.154199 10 1 0 -2.957609 -1.942524 1.093428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095717 0.000000 3 C 1.466627 2.159937 0.000000 4 H 2.159953 2.362521 1.095792 0.000000 5 C 1.333598 2.110673 2.490658 3.403163 0.000000 6 H 2.124558 2.474901 3.479258 4.283931 1.080674 7 H 2.132654 3.096551 2.802298 3.861351 1.080667 8 C 2.490694 3.403150 1.333596 2.110738 3.017362 9 H 2.802499 3.861483 2.132710 3.096644 2.823169 10 H 3.479494 4.284161 2.124822 2.475281 4.097309 6 7 8 9 10 6 H 0.000000 7 H 1.805373 0.000000 8 C 4.097180 2.822979 0.000000 9 H 3.863674 2.254677 1.080628 0.000000 10 H 5.176554 3.863540 1.080784 1.805155 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 -0.733317 0.576084 -0.007171 2 1 0 -1.181054 1.575974 -0.025740 3 6 0 0.733238 0.576113 0.007286 4 1 0 1.180901 1.576119 0.025928 5 6 0 -1.508660 -0.508903 0.004310 6 1 0 -2.588198 -0.459843 -0.002653 7 1 0 -1.126920 -1.519684 0.025190 8 6 0 1.508689 -0.508792 -0.004351 9 1 0 1.127218 -1.519655 -0.024142 10 1 0 2.588355 -0.459923 0.000969 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8318420 5.8485993 4.5668857 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 70.7086289200 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000025 0.000045 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) = 0.469298881747E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000077691 0.000219698 -0.002372459 2 1 -0.000082553 -0.000019975 0.000270381 3 6 -0.000133749 -0.000295538 -0.002390225 4 1 0.000063176 0.000018670 0.000301539 5 6 -0.000288832 0.001087909 0.001672770 6 1 -0.000092426 -0.000114994 0.000270369 7 1 -0.000131087 0.000109571 0.000160984 8 6 0.000371190 -0.001108473 0.001689592 9 1 0.000103506 -0.000092194 0.000169337 10 1 0.000113083 0.000195328 0.000227713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390225 RMS 0.000821865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407490 RMS 0.000674620 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 2 3 4 DE= -1.69D-04 DEPred=-1.92D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.3282D+00 2.9087D-01 Trust test= 8.82D-01 RLast= 9.70D-02 DXMaxT set to 7.90D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01523 0.01540 0.02163 0.02682 Eigenvalues --- 0.02688 0.02748 0.12757 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16364 0.21655 0.22000 Eigenvalues --- 0.34278 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37250 0.38659 0.53952 0.70835 RFO step: Lambda=-2.87536930D-05 EMin= 2.35710509D-03 Quartic linear search produced a step of -0.10970. Iteration 1 RMS(Cart)= 0.00815030 RMS(Int)= 0.00003266 Iteration 2 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 -0.00023 -0.00085 0.00008 -0.00076 2.06984 R2 2.77152 0.00136 0.00060 0.00216 0.00275 2.77428 R3 2.52014 0.00241 0.00115 0.00219 0.00334 2.52347 R4 2.07075 -0.00027 -0.00085 -0.00002 -0.00086 2.06988 R5 2.52013 0.00237 0.00115 0.00206 0.00321 2.52334 R6 2.04218 -0.00006 -0.00009 -0.00020 -0.00029 2.04189 R7 2.04216 0.00009 0.00013 -0.00008 0.00005 2.04222 R8 2.04209 0.00011 0.00011 0.00000 0.00010 2.04220 R9 2.04239 -0.00012 -0.00004 -0.00042 -0.00045 2.04193 A1 1.99188 0.00043 -0.00052 0.00301 0.00248 1.99437 A2 2.10018 0.00016 -0.00004 0.00100 0.00096 2.10114 A3 2.19112 -0.00059 0.00056 -0.00400 -0.00344 2.18768 A4 1.99182 0.00044 -0.00060 0.00316 0.00256 1.99439 A5 2.19117 -0.00060 0.00062 -0.00411 -0.00349 2.18769 A6 2.10018 0.00016 -0.00002 0.00096 0.00093 2.10111 A7 2.14574 0.00022 -0.00104 0.00223 0.00118 2.14692 A8 2.16007 0.00010 -0.00040 0.00076 0.00036 2.16043 A9 1.97736 -0.00032 0.00145 -0.00298 -0.00153 1.97583 A10 2.16023 0.00010 -0.00033 0.00067 0.00033 2.16056 A11 2.14605 0.00018 -0.00105 0.00199 0.00095 2.14699 A12 1.97690 -0.00028 0.00138 -0.00264 -0.00127 1.97563 D1 0.02838 0.00012 -0.00042 0.01822 0.01780 0.04619 D2 -3.10967 0.00003 -0.00047 0.01418 0.01372 -3.09595 D3 -3.10974 0.00003 -0.00131 0.01533 0.01402 -3.09572 D4 0.03539 -0.00005 -0.00136 0.01129 0.00993 0.04532 D5 -0.00134 0.00008 0.00472 -0.00421 0.00051 -0.00083 D6 -3.13870 -0.00010 0.00405 -0.00918 -0.00513 3.13935 D7 3.13658 0.00018 0.00566 -0.00114 0.00451 3.14110 D8 -0.00078 -0.00001 0.00499 -0.00611 -0.00113 -0.00190 D9 -0.00215 0.00001 -0.00076 0.00226 0.00150 -0.00066 D10 3.13477 0.00021 0.00025 0.00705 0.00730 -3.14112 D11 -3.14000 -0.00008 -0.00081 -0.00202 -0.00283 3.14036 D12 -0.00308 0.00012 0.00020 0.00277 0.00298 -0.00011 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.022175 0.001800 NO RMS Displacement 0.008156 0.001200 NO Predicted change in Energy=-1.698484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.687855 0.894573 0.056244 2 1 0 -4.964766 1.253975 -0.940682 3 6 0 -3.923778 -0.359004 0.055046 4 1 0 -3.692696 -0.744462 -0.943845 5 6 0 -5.043735 1.581309 1.144795 6 1 0 -5.607118 2.502322 1.101680 7 1 0 -4.801997 1.276782 2.153125 8 6 0 -3.517696 -1.017182 1.143583 9 1 0 -3.713757 -0.686912 2.153711 10 1 0 -2.955579 -1.938914 1.098741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095313 0.000000 3 C 1.468084 2.162598 0.000000 4 H 2.162627 2.368949 1.095336 0.000000 5 C 1.335365 2.112486 2.491319 3.405427 0.000000 6 H 2.126697 2.478352 3.480842 4.288448 1.080520 7 H 2.134484 3.098169 2.801606 3.860984 1.080696 8 C 2.491262 3.405337 1.335295 2.112429 3.013462 9 H 2.801666 3.861001 2.134485 3.098162 2.816306 10 H 3.480838 4.288428 2.126694 2.478350 4.093225 6 7 8 9 10 6 H 0.000000 7 H 1.804358 0.000000 8 C 4.093208 2.816180 0.000000 9 H 3.855230 2.245074 1.080684 0.000000 10 H 5.172547 3.855085 1.080544 1.804246 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 -0.733980 0.578593 -0.008716 2 1 0 -1.183859 1.576849 -0.037065 3 6 0 0.734001 0.578573 0.008605 4 1 0 1.183932 1.576830 0.036992 5 6 0 -1.506737 -0.510352 0.006952 6 1 0 -2.586278 -0.466312 -0.006339 7 1 0 -1.122004 -1.519916 0.032760 8 6 0 1.506693 -0.510335 -0.006853 9 1 0 1.122090 -1.519911 -0.033587 10 1 0 2.586252 -0.466411 0.007307 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7229749 5.8582813 4.5678262 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 70.6945669163 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000019 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) = 0.469119032491E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324091 0.000147213 -0.000236425 2 1 0.000116279 -0.000020080 0.000315229 3 6 0.000285075 -0.000117548 -0.000315835 4 1 -0.000091469 0.000043826 0.000324344 5 6 -0.000052643 -0.000147967 -0.000165815 6 1 0.000073693 -0.000060336 0.000068466 7 1 0.000070288 0.000113527 0.000016765 8 6 0.000061412 0.000067876 -0.000095664 9 1 -0.000052003 -0.000086487 0.000027198 10 1 -0.000086541 0.000059978 0.000061738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324344 RMS 0.000156376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330505 RMS 0.000112309 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 2 3 4 5 DE= -1.80D-05 DEPred=-1.70D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.3282D+00 9.4698D-02 Trust test= 1.06D+00 RLast= 3.16D-02 DXMaxT set to 7.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00202 0.01527 0.01638 0.02269 0.02668 Eigenvalues --- 0.02682 0.03015 0.12657 0.15773 0.16000 Eigenvalues --- 0.16000 0.16004 0.16045 0.19289 0.22000 Eigenvalues --- 0.33733 0.37176 0.37224 0.37230 0.37230 Eigenvalues --- 0.37241 0.38993 0.53982 0.75853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17896608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06414 -0.06414 Iteration 1 RMS(Cart)= 0.01208639 RMS(Int)= 0.00006957 Iteration 2 RMS(Cart)= 0.00011224 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06984 -0.00032 -0.00005 -0.00101 -0.00106 2.06878 R2 2.77428 0.00009 0.00018 0.00097 0.00115 2.77542 R3 2.52347 -0.00014 0.00021 0.00022 0.00043 2.52391 R4 2.06988 -0.00033 -0.00006 -0.00105 -0.00111 2.06878 R5 2.52334 -0.00005 0.00021 0.00038 0.00059 2.52393 R6 2.04189 -0.00009 -0.00002 -0.00032 -0.00034 2.04155 R7 2.04222 0.00000 0.00000 -0.00003 -0.00002 2.04219 R8 2.04220 0.00001 0.00001 0.00001 0.00001 2.04221 R9 2.04193 -0.00010 -0.00003 -0.00037 -0.00040 2.04154 A1 1.99437 0.00013 0.00016 0.00129 0.00145 1.99582 A2 2.10114 0.00001 0.00006 0.00005 0.00011 2.10125 A3 2.18768 -0.00014 -0.00022 -0.00134 -0.00157 2.18611 A4 1.99439 0.00013 0.00016 0.00127 0.00143 1.99582 A5 2.18769 -0.00014 -0.00022 -0.00134 -0.00157 2.18612 A6 2.10111 0.00001 0.00006 0.00008 0.00013 2.10125 A7 2.14692 0.00005 0.00008 0.00053 0.00061 2.14753 A8 2.16043 0.00004 0.00002 0.00031 0.00033 2.16076 A9 1.97583 -0.00009 -0.00010 -0.00084 -0.00094 1.97490 A10 2.16056 0.00003 0.00002 0.00024 0.00026 2.16082 A11 2.14699 0.00004 0.00006 0.00046 0.00052 2.14751 A12 1.97563 -0.00008 -0.00008 -0.00070 -0.00078 1.97484 D1 0.04619 -0.00003 0.00114 0.01578 0.01692 0.06311 D2 -3.09595 0.00004 0.00088 0.01980 0.02068 -3.07528 D3 -3.09572 0.00004 0.00090 0.01964 0.02054 -3.07519 D4 0.04532 0.00010 0.00064 0.02366 0.02429 0.06961 D5 -0.00083 0.00001 0.00003 0.00087 0.00090 0.00007 D6 3.13935 0.00013 -0.00033 0.00497 0.00465 -3.13919 D7 3.14110 -0.00006 0.00029 -0.00321 -0.00292 3.13818 D8 -0.00190 0.00007 -0.00007 0.00090 0.00082 -0.00108 D9 -0.00066 0.00004 0.00010 0.00082 0.00092 0.00026 D10 -3.14112 -0.00007 0.00047 -0.00281 -0.00234 3.13973 D11 3.14036 0.00011 -0.00018 0.00507 0.00489 -3.13794 D12 -0.00011 0.00000 0.00019 0.00144 0.00163 0.00152 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.032967 0.001800 NO RMS Displacement 0.012084 0.001200 NO Predicted change in Energy=-3.523999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.692120 0.892315 0.055187 2 1 0 -4.979240 1.246671 -0.940038 3 6 0 -3.919590 -0.356785 0.053731 4 1 0 -3.678325 -0.737173 -0.944055 5 6 0 -5.040250 1.582194 1.144538 6 1 0 -5.607652 2.500634 1.103827 7 1 0 -4.784797 1.284832 2.151611 8 6 0 -3.521235 -1.018157 1.143567 9 1 0 -3.731203 -0.695096 2.153239 10 1 0 -2.954567 -1.936949 1.100790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094751 0.000000 3 C 1.468691 2.163678 0.000000 4 H 2.163676 2.372347 1.094751 0.000000 5 C 1.335595 2.112287 2.491060 3.405367 0.000000 6 H 2.127096 2.478852 3.480962 4.289466 1.080340 7 H 2.134866 3.097992 2.800819 3.859525 1.080683 8 C 2.491072 3.405383 1.335606 2.112296 3.011516 9 H 2.800903 3.859588 2.134919 3.098031 2.813739 10 H 3.480963 4.289489 2.127092 2.478846 4.091009 6 7 8 9 10 6 H 0.000000 7 H 1.803640 0.000000 8 C 4.091039 2.813627 0.000000 9 H 3.851625 2.242806 1.080691 0.000000 10 H 5.170204 3.851472 1.080334 1.803611 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 -0.734228 0.579321 -0.013731 2 1 0 -1.184986 1.576168 -0.053631 3 6 0 0.734208 0.579336 0.013624 4 1 0 1.184943 1.576196 0.053459 5 6 0 -1.505720 -0.510658 0.009941 6 1 0 -2.585095 -0.468916 -0.008532 7 1 0 -1.120143 -1.519365 0.051362 8 6 0 1.505731 -0.510638 -0.009882 9 1 0 1.120263 -1.519352 -0.052353 10 1 0 2.585076 -0.468899 0.009985 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6929235 5.8629611 4.5700492 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 70.6961676468 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 -0.000008 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) = 0.469065422621E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.000078048 0.000045176 0.000260530 2 1 -0.000002646 -0.000105429 0.000106070 3 6 -0.000087621 -0.000059327 0.000281851 4 1 0.000031808 0.000123003 0.000104323 5 6 0.000198446 -0.000162696 -0.000376048 6 1 -0.000048035 -0.000044246 -0.000002538 7 1 0.000007416 0.000008746 0.000009393 8 6 -0.000210084 0.000164412 -0.000377870 9 1 0.000013043 0.000008212 0.000001903 10 1 0.000019627 0.000022148 -0.000007613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377870 RMS 0.000146393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462360 RMS 0.000135481 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 2 3 4 5 6 DE= -5.36D-06 DEPred=-3.52D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 1.3282D+00 1.2750D-01 Trust test= 1.52D+00 RLast= 4.25D-02 DXMaxT set to 7.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.01526 0.01856 0.02254 0.02659 Eigenvalues --- 0.02683 0.04078 0.12615 0.15998 0.16000 Eigenvalues --- 0.16001 0.16029 0.16750 0.22000 0.25151 Eigenvalues --- 0.35210 0.37216 0.37229 0.37230 0.37255 Eigenvalues --- 0.37287 0.39076 0.54059 0.99816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.25120532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84283 -0.43027 -0.41256 Iteration 1 RMS(Cart)= 0.06099597 RMS(Int)= 0.00168671 Iteration 2 RMS(Cart)= 0.00259274 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 -0.00013 -0.00121 -0.00242 -0.00363 2.06515 R2 2.77542 -0.00034 0.00210 0.00140 0.00350 2.77893 R3 2.52391 -0.00044 0.00174 -0.00035 0.00140 2.52531 R4 2.06878 -0.00013 -0.00129 -0.00253 -0.00381 2.06497 R5 2.52393 -0.00046 0.00182 -0.00004 0.00178 2.52571 R6 2.04155 -0.00001 -0.00041 -0.00074 -0.00115 2.04040 R7 2.04219 0.00001 0.00000 -0.00005 -0.00005 2.04214 R8 2.04221 0.00000 0.00006 0.00003 0.00008 2.04229 R9 2.04154 -0.00001 -0.00052 -0.00089 -0.00141 2.04012 A1 1.99582 -0.00007 0.00225 0.00308 0.00532 2.00114 A2 2.10125 0.00001 0.00049 0.00032 0.00080 2.10205 A3 2.18611 0.00005 -0.00274 -0.00342 -0.00616 2.17995 A4 1.99582 -0.00007 0.00226 0.00308 0.00534 2.00115 A5 2.18612 0.00005 -0.00276 -0.00345 -0.00622 2.17990 A6 2.10125 0.00001 0.00049 0.00036 0.00084 2.10209 A7 2.14753 -0.00001 0.00100 0.00188 0.00287 2.15040 A8 2.16076 0.00001 0.00043 0.00114 0.00156 2.16232 A9 1.97490 0.00000 -0.00142 -0.00303 -0.00446 1.97044 A10 2.16082 0.00001 0.00036 0.00088 0.00123 2.16205 A11 2.14751 -0.00001 0.00083 0.00171 0.00253 2.15005 A12 1.97484 0.00001 -0.00118 -0.00259 -0.00378 1.97106 D1 0.06311 0.00009 0.02161 0.08194 0.10354 0.16665 D2 -3.07528 0.00006 0.02309 0.08689 0.10997 -2.96530 D3 -3.07519 0.00006 0.02309 0.08691 0.11000 -2.96519 D4 0.06961 0.00003 0.02457 0.09186 0.11644 0.18605 D5 0.00007 0.00004 0.00097 0.00124 0.00221 0.00228 D6 -3.13919 -0.00001 0.00180 0.00678 0.00857 -3.13062 D7 3.13818 0.00007 -0.00060 -0.00400 -0.00460 3.13359 D8 -0.00108 0.00002 0.00023 0.00153 0.00177 0.00069 D9 0.00026 0.00000 0.00139 0.00334 0.00473 0.00499 D10 3.13973 0.00004 0.00104 -0.00161 -0.00057 3.13916 D11 -3.13794 -0.00003 0.00295 0.00856 0.01151 -3.12643 D12 0.00152 0.00001 0.00260 0.00361 0.00621 0.00774 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.157809 0.001800 NO RMS Displacement 0.060944 0.001200 NO Predicted change in Energy=-1.471775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.710394 0.881741 0.052826 2 1 0 -5.053046 1.204120 -0.933548 3 6 0 -3.901845 -0.346569 0.050196 4 1 0 -3.605137 -0.694921 -0.942114 5 6 0 -5.020430 1.590733 1.142322 6 1 0 -5.611039 2.494096 1.111726 7 1 0 -4.703529 1.329208 2.141819 8 6 0 -3.541045 -1.026896 1.142598 9 1 0 -3.814712 -0.740798 2.148203 10 1 0 -2.947801 -1.928227 1.108370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092828 0.000000 3 C 1.470545 2.167407 0.000000 4 H 2.167340 2.388069 1.092732 0.000000 5 C 1.336335 2.111816 2.489399 3.401785 0.000000 6 H 2.128878 2.481641 3.481029 4.290890 1.079732 7 H 2.136390 3.097691 2.797465 3.848922 1.080655 8 C 2.489553 3.402053 1.336550 2.111952 3.006752 9 H 2.797406 3.848814 2.136502 3.097755 2.810976 10 H 3.480923 4.291047 2.128750 2.481455 4.084118 6 7 8 9 10 6 H 0.000000 7 H 1.800452 0.000000 8 C 4.084509 2.810878 0.000000 9 H 3.842605 2.252767 1.080734 0.000000 10 H 5.162343 3.842067 1.079587 1.800771 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 -0.734392 0.580703 -0.037019 2 1 0 -1.185667 1.570390 -0.142583 3 6 0 0.734304 0.580832 0.036693 4 1 0 1.185393 1.570533 0.141937 5 6 0 -1.503068 -0.510574 0.026567 6 1 0 -2.581163 -0.478244 -0.023302 7 1 0 -1.117306 -1.513585 0.140459 8 6 0 1.503216 -0.510567 -0.026441 9 1 0 1.117461 -1.513272 -0.143757 10 1 0 2.580921 -0.478184 0.028447 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6112885 5.8711325 4.5804453 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 70.6998036252 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000021 -0.000014 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) = 0.468796554187E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.000852172 -0.000365217 0.001994075 2 1 -0.000207682 -0.000291763 -0.000612252 3 6 -0.000810279 0.000246604 0.002281852 4 1 0.000277363 0.000315619 -0.000649924 5 6 0.000664689 -0.000391027 -0.001016118 6 1 -0.000314604 0.000091784 -0.000328586 7 1 0.000048883 -0.000287608 -0.000053251 8 6 -0.000763799 0.000613846 -0.001207230 9 1 0.000036542 0.000294820 -0.000094465 10 1 0.000216715 -0.000227058 -0.000314100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281852 RMS 0.000741725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805410 RMS 0.000602006 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 2 3 4 5 6 7 DE= -2.69D-05 DEPred=-1.47D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.3282D+00 6.6411D-01 Trust test= 1.83D+00 RLast= 2.21D-01 DXMaxT set to 7.90D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.04276 0.00100 0.01524 0.01904 0.02336 Eigenvalues --- 0.02680 0.02691 0.07156 0.13268 0.15999 Eigenvalues --- 0.15999 0.16001 0.16036 0.17886 0.22001 Eigenvalues --- 0.29716 0.37127 0.37222 0.37230 0.37230 Eigenvalues --- 0.37243 0.38251 0.53758 0.65061 Use linear search instead of GDIIS. RFO step: Lambda=-4.28835681D-02 EMin=-4.27611134D-02 I= 1 Eig= -4.28D-02 Dot1= -1.37D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.37D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.66D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15148967 RMS(Int)= 0.01803495 Iteration 2 RMS(Cart)= 0.02428280 RMS(Int)= 0.00318025 Iteration 3 RMS(Cart)= 0.00019667 RMS(Int)= 0.00317324 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00317324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 0.00053 0.00000 0.08402 0.08402 2.14917 R2 2.77893 -0.00161 0.00000 -0.16516 -0.16516 2.61377 R3 2.52531 -0.00154 0.00000 -0.06620 -0.06620 2.45911 R4 2.06497 0.00056 0.00000 0.08777 0.08777 2.15274 R5 2.52571 -0.00181 0.00000 -0.09115 -0.09115 2.43456 R6 2.04040 0.00026 0.00000 0.03313 0.03313 2.07353 R7 2.04214 0.00003 0.00000 0.00221 0.00221 2.04435 R8 2.04229 -0.00002 0.00000 -0.00362 -0.00362 2.03867 R9 2.04012 0.00032 0.00000 0.03905 0.03905 2.07917 A1 2.00114 -0.00076 0.00000 -0.13806 -0.13999 1.86115 A2 2.10205 0.00004 0.00000 0.02458 0.02217 2.12422 A3 2.17995 0.00072 0.00000 0.11455 0.11247 2.29243 A4 2.00115 -0.00075 0.00000 -0.13554 -0.13762 1.86353 A5 2.17990 0.00072 0.00000 0.11485 0.11261 2.29251 A6 2.10209 0.00003 0.00000 0.02179 0.01921 2.12130 A7 2.15040 -0.00028 0.00000 -0.06643 -0.07341 2.07699 A8 2.16232 -0.00014 0.00000 -0.04351 -0.05048 2.11184 A9 1.97044 0.00042 0.00000 0.11140 0.10426 2.07470 A10 2.16205 -0.00013 0.00000 -0.03895 -0.04391 2.11814 A11 2.15005 -0.00025 0.00000 -0.06048 -0.06544 2.08460 A12 1.97106 0.00038 0.00000 0.10049 0.09544 2.06651 D1 0.16665 0.00027 0.00000 0.22049 0.21575 0.38240 D2 -2.96530 0.00017 0.00000 0.08846 0.08845 -2.87685 D3 -2.96519 0.00017 0.00000 0.09307 0.09307 -2.87211 D4 0.18605 0.00006 0.00000 -0.03896 -0.03423 0.15183 D5 0.00228 0.00009 0.00000 0.08299 0.08033 0.08261 D6 -3.13062 -0.00015 0.00000 -0.14109 -0.14245 3.01012 D7 3.13359 0.00020 0.00000 0.21650 0.21787 -2.93173 D8 0.00069 -0.00004 0.00000 -0.00757 -0.00491 -0.00422 D9 0.00499 -0.00010 0.00000 -0.07129 -0.06890 -0.06391 D10 3.13916 0.00008 0.00000 0.11837 0.11999 -3.02404 D11 -3.12643 -0.00021 0.00000 -0.20971 -0.21133 2.94543 D12 0.00774 -0.00002 0.00000 -0.02005 -0.02244 -0.01470 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.346450 0.001800 NO RMS Displacement 0.150320 0.001200 NO Predicted change in Energy=-9.132946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.638580 0.873229 0.169551 2 1 0 -4.996803 1.042712 -0.896460 3 6 0 -3.959126 -0.331525 0.172143 4 1 0 -3.635084 -0.528500 -0.902068 5 6 0 -4.978012 1.670832 1.140123 6 1 0 -5.688829 2.481989 0.938239 7 1 0 -4.732804 1.434672 2.166985 8 6 0 -3.586719 -1.096603 1.139469 9 1 0 -3.740978 -0.814930 2.169378 10 1 0 -2.952043 -1.969388 0.925037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.137289 0.000000 3 C 1.383147 2.026626 0.000000 4 H 2.029832 2.079188 1.139180 0.000000 5 C 1.301306 2.131328 2.446334 3.288019 0.000000 6 H 2.069303 2.432393 3.390374 4.082603 1.097266 7 H 2.076979 3.099681 2.774423 3.805013 1.081824 8 C 2.434623 3.272616 1.288314 2.119659 3.097482 9 H 2.766745 3.798328 2.066451 3.086590 2.961188 10 H 3.390521 4.070828 2.064863 2.425080 4.171572 6 7 8 9 10 6 H 0.000000 7 H 1.876345 0.000000 8 C 4.155199 2.962542 0.000000 9 H 4.022375 2.458543 1.078818 0.000000 10 H 5.225411 4.037471 1.100249 1.871784 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 -0.687844 0.503452 -0.006888 2 1 0 -1.005642 1.576021 -0.211892 3 6 0 0.695158 0.496973 0.012045 4 1 0 1.025946 1.564995 0.230315 5 6 0 -1.552937 -0.466891 0.051805 6 1 0 -2.605011 -0.256301 -0.177946 7 1 0 -1.230673 -1.496879 0.126741 8 6 0 1.542761 -0.471046 -0.053228 9 1 0 1.219094 -1.499797 -0.080790 10 1 0 2.613462 -0.262968 0.091171 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9117189 5.7406920 4.6481342 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 71.2916117903 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000742 0.002215 0.001486 Ang= -0.32 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) = 0.688706199243E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0052 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 -0.039926431 0.029159827 -0.055308607 2 1 0.000283003 0.010860070 0.012185504 3 6 0.034361207 -0.016684940 -0.071492742 4 1 -0.001974948 -0.010822454 0.012013492 5 6 -0.026982338 0.022189450 0.031575457 6 1 0.009807786 0.002420250 0.008621899 7 1 0.001008119 0.009228195 0.002659341 8 6 0.033386479 -0.038009454 0.044931264 9 1 -0.002381624 -0.009033114 0.005294945 10 1 -0.007581253 0.000692171 0.009519448 ------------------------------------------------------------------- Cartesian Forces: Max 0.071492742 RMS 0.025777732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091748283 RMS 0.024643159 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96792. Iteration 1 RMS(Cart)= 0.13882595 RMS(Int)= 0.01313309 Iteration 2 RMS(Cart)= 0.02107527 RMS(Int)= 0.00016394 Iteration 3 RMS(Cart)= 0.00020211 RMS(Int)= 0.00009819 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14917 -0.00989 -0.08132 0.00000 -0.08132 2.06784 R2 2.61377 0.09175 0.15986 0.00000 0.15986 2.77363 R3 2.45911 0.05692 0.06407 0.00000 0.06407 2.52318 R4 2.15274 -0.01002 -0.08496 0.00000 -0.08496 2.06778 R5 2.43456 0.07916 0.08823 0.00000 0.08823 2.52279 R6 2.07353 -0.00615 -0.03207 0.00000 -0.03207 2.04146 R7 2.04435 0.00074 -0.00214 0.00000 -0.00214 2.04221 R8 2.03867 0.00304 0.00350 0.00000 0.00350 2.04218 R9 2.07917 -0.00678 -0.03779 0.00000 -0.03779 2.04138 A1 1.86115 0.01878 0.13550 0.00000 0.13557 1.99672 A2 2.12422 -0.00807 -0.02146 0.00000 -0.02139 2.10283 A3 2.29243 -0.01038 -0.10886 0.00000 -0.10880 2.18363 A4 1.86353 0.01771 0.13320 0.00000 0.13328 1.99681 A5 2.29251 -0.01025 -0.10900 0.00000 -0.10893 2.18359 A6 2.12130 -0.00708 -0.01859 0.00000 -0.01852 2.10278 A7 2.07699 0.00858 0.07105 0.00000 0.07127 2.14826 A8 2.11184 0.00551 0.04886 0.00000 0.04908 2.16092 A9 2.07470 -0.01144 -0.10092 0.00000 -0.10070 1.97400 A10 2.11814 0.00569 0.04250 0.00000 0.04266 2.16080 A11 2.08460 0.00760 0.06334 0.00000 0.06350 2.14810 A12 2.06651 -0.01138 -0.09238 0.00000 -0.09223 1.97428 D1 0.38240 -0.00334 -0.20883 0.00000 -0.20869 0.17371 D2 -2.87685 0.00039 -0.08562 0.00000 -0.08562 -2.96246 D3 -2.87211 0.00002 -0.09009 0.00000 -0.09009 -2.96220 D4 0.15183 0.00376 0.03313 0.00000 0.03299 0.18482 D5 0.08261 -0.00472 -0.07775 0.00000 -0.07768 0.00493 D6 3.01012 0.00809 0.13788 0.00000 0.13795 -3.13512 D7 -2.93173 -0.00988 -0.21088 0.00000 -0.21094 3.14051 D8 -0.00422 0.00294 0.00475 0.00000 0.00469 0.00046 D9 -0.06391 0.00345 0.06669 0.00000 0.06663 0.00272 D10 -3.02404 -0.00774 -0.11614 0.00000 -0.11620 -3.14024 D11 2.94543 0.00894 0.20455 0.00000 0.20461 -3.13314 D12 -0.01470 -0.00226 0.02172 0.00000 0.02178 0.00708 Item Value Threshold Converged? Maximum Force 0.091748 0.000450 NO RMS Force 0.024643 0.000300 NO Maximum Displacement 0.335434 0.001800 NO RMS Displacement 0.145496 0.001200 NO Predicted change in Energy=-1.080671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.707937 0.881592 0.056569 2 1 0 -5.050612 1.199556 -0.932807 3 6 0 -3.903496 -0.346061 0.054100 4 1 0 -3.606006 -0.689737 -0.941244 5 6 0 -5.019698 1.593309 1.142411 6 1 0 -5.614420 2.494436 1.106183 7 1 0 -4.705574 1.332511 2.143014 8 6 0 -3.542033 -1.029385 1.142513 9 1 0 -3.811965 -0.743483 2.149116 10 1 0 -2.947238 -1.930252 1.102541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094255 0.000000 3 C 1.467741 2.163052 0.000000 4 H 2.163090 2.378316 1.094223 0.000000 5 C 1.335211 2.112470 2.488270 3.398889 0.000000 6 H 2.127127 2.480338 3.478874 4.285399 1.080294 7 H 2.134616 3.097968 2.797230 3.848531 1.080692 8 C 2.488059 3.398668 1.335002 2.112226 3.010319 9 H 2.796853 3.848103 2.134342 3.097682 2.816500 10 H 3.478589 4.285151 2.126809 2.479901 4.088051 6 7 8 9 10 6 H 0.000000 7 H 1.803078 0.000000 8 C 4.088206 2.816627 0.000000 9 H 3.849762 2.260160 1.080673 0.000000 10 H 5.166404 3.849669 1.080250 1.803190 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 -0.732897 0.578266 -0.035975 2 1 0 -1.180158 1.571035 -0.144420 3 6 0 0.733089 0.578157 0.035786 4 1 0 1.180578 1.570789 0.144221 5 6 0 -1.504988 -0.509236 0.027290 6 1 0 -2.583188 -0.471032 -0.028045 7 1 0 -1.121485 -1.513311 0.139781 8 6 0 1.504838 -0.509349 -0.027180 9 1 0 1.121115 -1.513123 -0.141411 10 1 0 2.582886 -0.471384 0.030346 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7074958 5.8647378 4.5812646 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 70.7142123822 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000070 0.000055 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000737 -0.002144 -0.001431 Ang= 0.31 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) = 0.468576752505E-01 A.U. after 8 cycles NFock= 7 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363503 0.000335469 0.000110699 2 1 -0.000142294 -0.000046780 -0.000101849 3 6 0.000250277 -0.000190033 -0.000086059 4 1 0.000169340 0.000075120 -0.000140419 5 6 -0.000116053 0.000175667 0.000024893 6 1 0.000039327 0.000059561 -0.000064304 7 1 0.000075891 0.000003218 0.000013482 8 6 0.000185743 -0.000296067 0.000230099 9 1 -0.000031267 0.000006326 0.000049673 10 1 -0.000067461 -0.000122481 -0.000036215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363503 RMS 0.000153787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718554 RMS 0.000195803 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 Update second derivatives using D2CorX and points 2 3 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00087 0.01526 0.01757 0.02221 0.02672 Eigenvalues --- 0.02682 0.04353 0.10315 0.15489 0.15978 Eigenvalues --- 0.16000 0.16002 0.16047 0.18436 0.22001 Eigenvalues --- 0.30548 0.37181 0.37223 0.37230 0.37230 Eigenvalues --- 0.37248 0.38593 0.53270 0.69987 RFO step: Lambda=-9.77444953D-04 EMin=-8.73303718D-04 Quartic linear search produced a step of -0.00368. Iteration 1 RMS(Cart)= 0.11174351 RMS(Int)= 0.10482069 Iteration 2 RMS(Cart)= 0.10886303 RMS(Int)= 0.03531541 Iteration 3 RMS(Cart)= 0.05599529 RMS(Int)= 0.00124511 Iteration 4 RMS(Cart)= 0.00178948 RMS(Int)= 0.00004701 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00004701 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06784 0.00012 -0.00001 0.00020 0.00019 2.06803 R2 2.77363 0.00072 0.00002 0.00091 0.00093 2.77455 R3 2.52318 0.00011 0.00001 0.00070 0.00071 2.52389 R4 2.06778 0.00015 -0.00001 0.00037 0.00036 2.06814 R5 2.52279 0.00043 0.00001 0.00097 0.00098 2.52377 R6 2.04146 0.00003 0.00000 0.00068 0.00067 2.04214 R7 2.04221 0.00003 0.00000 0.00030 0.00030 2.04251 R8 2.04218 0.00006 0.00000 0.00027 0.00027 2.04245 R9 2.04138 0.00007 0.00000 0.00093 0.00093 2.04231 A1 1.99672 -0.00018 0.00002 -0.00211 -0.00219 1.99453 A2 2.10283 -0.00015 0.00000 0.00618 0.00608 2.10891 A3 2.18363 0.00033 -0.00001 -0.00420 -0.00430 2.17932 A4 1.99681 -0.00021 0.00002 -0.00258 -0.00266 1.99415 A5 2.18359 0.00035 -0.00001 -0.00390 -0.00400 2.17958 A6 2.10278 -0.00014 0.00000 0.00636 0.00626 2.10904 A7 2.14826 -0.00006 0.00001 -0.00158 -0.00160 2.14667 A8 2.16092 0.00000 0.00001 -0.00240 -0.00242 2.15850 A9 1.97400 0.00006 -0.00001 0.00397 0.00393 1.97794 A10 2.16080 0.00001 0.00000 -0.00222 -0.00224 2.15855 A11 2.14810 -0.00003 0.00001 -0.00147 -0.00149 2.14661 A12 1.97428 0.00002 -0.00001 0.00367 0.00362 1.97790 D1 0.17371 0.00012 -0.00003 0.47353 0.47357 0.64727 D2 -2.96246 0.00016 -0.00001 0.49885 0.49884 -2.46363 D3 -2.96220 0.00016 -0.00001 0.49905 0.49904 -2.46316 D4 0.18482 0.00020 0.00000 0.52437 0.52431 0.70913 D5 0.00493 -0.00004 -0.00001 0.02139 0.02141 0.02633 D6 -3.13512 0.00007 0.00002 0.03445 0.03449 -3.10063 D7 3.14051 -0.00008 -0.00003 -0.00561 -0.00566 3.13485 D8 0.00046 0.00003 0.00000 0.00745 0.00742 0.00788 D9 0.00272 -0.00001 0.00001 -0.00100 -0.00102 0.00170 D10 -3.14024 -0.00013 -0.00001 -0.01709 -0.01713 3.12581 D11 -3.13314 0.00004 0.00002 0.02579 0.02584 -3.10730 D12 0.00708 -0.00009 0.00000 0.00969 0.00973 0.01681 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.569729 0.001800 NO RMS Displacement 0.271898 0.001200 NO Predicted change in Energy=-7.571250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.775726 0.831353 0.097298 2 1 0 -5.328603 0.960598 -0.838242 3 6 0 -3.832952 -0.294185 0.090815 4 1 0 -3.321949 -0.447157 -0.864806 5 6 0 -4.951608 1.674113 1.118378 6 1 0 -5.650904 2.497447 1.088120 7 1 0 -4.404086 1.611557 2.048189 8 6 0 -3.611171 -1.110654 1.124164 9 1 0 -4.112663 -1.020783 2.077365 10 1 0 -2.919315 -1.939801 1.081117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094354 0.000000 3 C 1.468231 2.162083 0.000000 4 H 2.161874 2.451355 1.094412 0.000000 5 C 1.335585 2.116505 2.486258 3.329955 0.000000 6 H 2.126860 2.485287 3.477467 4.231861 1.080651 7 H 2.133732 3.099994 2.790942 3.727582 1.080852 8 C 2.486370 3.330269 1.335521 2.116573 3.090588 9 H 2.791187 3.728960 2.133673 3.100104 2.980931 10 H 3.477565 4.230948 2.126848 2.485300 4.146322 6 7 8 9 10 6 H 0.000000 7 H 1.805848 0.000000 8 C 4.144901 2.982109 0.000000 9 H 3.965190 2.648583 1.080816 0.000000 10 H 5.210643 3.968869 1.080742 1.805875 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 -0.721011 0.545477 -0.137778 2 1 0 -1.103221 1.491486 -0.533496 3 6 0 0.721078 0.545146 0.138051 4 1 0 1.103209 1.490911 0.534590 5 6 0 -1.542587 -0.482084 0.092259 6 1 0 -2.602185 -0.446637 -0.117035 7 1 0 -1.221241 -1.423099 0.515898 8 6 0 1.542488 -0.482402 -0.092268 9 1 0 1.220107 -1.425153 -0.511140 10 1 0 2.603527 -0.444327 0.109597 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5348001 5.5849580 4.5786578 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 70.5601014302 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000049 0.002884 -0.000014 Ang= 0.33 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) = 0.465442649731E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 -0.000178332 0.002912456 0.001416750 2 1 -0.000693265 -0.000763178 0.000174755 3 6 0.000414353 -0.002689707 0.001277118 4 1 0.000581229 0.000625806 0.000095355 5 6 0.000791794 -0.001545422 -0.001641992 6 1 0.000311866 -0.000060817 0.000094028 7 1 -0.000426472 -0.000593997 0.000060668 8 6 -0.000990916 0.001342660 -0.001670743 9 1 0.000341536 0.000527786 0.000006799 10 1 -0.000151793 0.000244413 0.000187261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912456 RMS 0.001062066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614605 RMS 0.000886647 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.13D-04 DEPred=-7.57D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.00D+00 DXMaxT set to 7.90D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.01533 0.01908 0.02260 0.02680 Eigenvalues --- 0.02796 0.04671 0.10348 0.15486 0.15993 Eigenvalues --- 0.15997 0.16003 0.16179 0.20590 0.22007 Eigenvalues --- 0.30558 0.37187 0.37227 0.37230 0.37231 Eigenvalues --- 0.37264 0.39175 0.53372 0.75314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.52383779D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84971 0.15029 Iteration 1 RMS(Cart)= 0.06355865 RMS(Int)= 0.00180172 Iteration 2 RMS(Cart)= 0.00251142 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 0.00011 -0.00003 -0.00027 -0.00030 2.06773 R2 2.77455 0.00009 -0.00014 0.00322 0.00309 2.77764 R3 2.52389 -0.00261 -0.00011 -0.00434 -0.00445 2.51944 R4 2.06814 0.00010 -0.00005 -0.00028 -0.00033 2.06781 R5 2.52377 -0.00257 -0.00015 -0.00353 -0.00368 2.52009 R6 2.04214 -0.00025 -0.00010 -0.00058 -0.00068 2.04145 R7 2.04251 -0.00013 -0.00005 0.00004 0.00000 2.04251 R8 2.04245 -0.00011 -0.00004 0.00020 0.00016 2.04261 R9 2.04231 -0.00029 -0.00014 -0.00068 -0.00082 2.04149 A1 1.99453 0.00062 0.00033 0.00254 0.00285 1.99738 A2 2.10891 0.00109 -0.00091 0.00596 0.00503 2.11394 A3 2.17932 -0.00170 0.00065 -0.00823 -0.00760 2.17172 A4 1.99415 0.00071 0.00040 0.00268 0.00307 1.99722 A5 2.17958 -0.00178 0.00060 -0.00841 -0.00782 2.17177 A6 2.10904 0.00108 -0.00094 0.00597 0.00502 2.11406 A7 2.14667 0.00038 0.00024 0.00398 0.00422 2.15089 A8 2.15850 -0.00043 0.00036 -0.00100 -0.00063 2.15787 A9 1.97794 0.00006 -0.00059 -0.00301 -0.00360 1.97433 A10 2.15855 -0.00043 0.00034 -0.00121 -0.00087 2.15769 A11 2.14661 0.00038 0.00022 0.00412 0.00435 2.15096 A12 1.97790 0.00006 -0.00054 -0.00289 -0.00343 1.97447 D1 0.64727 0.00054 -0.07117 0.21069 0.13950 0.78677 D2 -2.46363 0.00001 -0.07497 0.20163 0.12666 -2.33697 D3 -2.46316 0.00000 -0.07500 0.20101 0.12601 -2.33715 D4 0.70913 -0.00052 -0.07880 0.19194 0.11317 0.82229 D5 0.02633 -0.00041 -0.00322 -0.01923 -0.02246 0.00388 D6 -3.10063 -0.00086 -0.00518 -0.01649 -0.02168 -3.12231 D7 3.13485 0.00015 0.00085 -0.00903 -0.00817 3.12668 D8 0.00788 -0.00030 -0.00112 -0.00628 -0.00739 0.00049 D9 0.00170 -0.00021 0.00015 0.00008 0.00024 0.00194 D10 3.12581 0.00035 0.00257 0.00126 0.00384 3.12965 D11 -3.10730 -0.00076 -0.00388 -0.00946 -0.01336 -3.12066 D12 0.01681 -0.00019 -0.00146 -0.00829 -0.00976 0.00705 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.128678 0.001800 NO RMS Displacement 0.063656 0.001200 NO Predicted change in Energy=-6.368228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790052 0.820350 0.106929 2 1 0 -5.396696 0.896265 -0.800534 3 6 0 -3.819288 -0.283303 0.098963 4 1 0 -3.254818 -0.382849 -0.833142 5 6 0 -4.935060 1.689531 1.107429 6 1 0 -5.646380 2.502331 1.087240 7 1 0 -4.346417 1.663089 2.013540 8 6 0 -3.628194 -1.126817 1.114046 9 1 0 -4.175920 -1.077425 2.044587 10 1 0 -2.916154 -1.938683 1.083339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094197 0.000000 3 C 1.469863 2.165339 0.000000 4 H 2.165263 2.494962 1.094237 0.000000 5 C 1.333230 2.117238 2.480731 3.299058 0.000000 6 H 2.126821 2.491080 3.474869 4.210902 1.080291 7 H 2.131240 3.100018 2.780631 3.671654 1.080850 8 C 2.481061 3.299406 1.333576 2.117649 3.104796 9 H 2.780868 3.671574 2.131494 3.100353 3.018378 10 H 3.475218 4.211769 2.127188 2.491628 4.152168 6 7 8 9 10 6 H 0.000000 7 H 1.803403 0.000000 8 C 4.152651 3.018030 0.000000 9 H 3.986655 2.745988 1.080902 0.000000 10 H 5.213133 3.985434 1.080310 1.803545 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 -0.717445 0.535758 -0.160030 2 1 0 -1.076334 1.455699 -0.631385 3 6 0 0.717168 0.536001 0.159942 4 1 0 1.075651 1.456263 0.631072 5 6 0 -1.548697 -0.472386 0.104864 6 1 0 -2.603511 -0.446600 -0.126937 7 1 0 -1.241840 -1.391209 0.584280 8 6 0 1.549003 -0.472129 -0.104919 9 1 0 1.242542 -1.390556 -0.585463 10 1 0 2.603321 -0.447064 0.129292 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7750012 5.5273307 4.6009973 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 70.5644076407 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000057 0.001249 -0.000075 Ang= -0.14 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) = 0.464770639736E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000546563 0.000601530 -0.000147174 2 1 0.000031859 -0.000498526 -0.000122430 3 6 0.000561969 -0.000960176 0.000161941 4 1 -0.000009941 0.000509939 -0.000069326 5 6 0.000544843 0.000263968 0.000167917 6 1 -0.000089869 -0.000103318 -0.000035038 7 1 -0.000045226 -0.000461453 0.000136995 8 6 -0.000533334 0.000095405 -0.000095251 9 1 0.000082224 0.000472579 0.000089189 10 1 0.000004037 0.000080051 -0.000086823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960176 RMS 0.000350179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000945242 RMS 0.000379349 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.72D-05 DEPred=-6.37D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.3282D+00 7.6993D-01 Trust test= 1.06D+00 RLast= 2.57D-01 DXMaxT set to 7.90D-01 ITU= 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01534 0.01800 0.02183 0.02437 Eigenvalues --- 0.02696 0.04163 0.10676 0.14963 0.15943 Eigenvalues --- 0.15998 0.16002 0.16128 0.17022 0.22003 Eigenvalues --- 0.30676 0.37145 0.37225 0.37230 0.37230 Eigenvalues --- 0.37265 0.38943 0.53652 0.71711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.53605512D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87578 -0.27523 0.39945 Iteration 1 RMS(Cart)= 0.10864043 RMS(Int)= 0.00473195 Iteration 2 RMS(Cart)= 0.00667713 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06773 0.00005 -0.00004 0.00050 0.00046 2.06820 R2 2.77764 -0.00008 -0.00075 0.00070 -0.00005 2.77759 R3 2.51944 -0.00004 0.00027 0.00172 0.00199 2.52143 R4 2.06781 0.00001 -0.00010 0.00045 0.00035 2.06815 R5 2.52009 -0.00054 0.00006 0.00087 0.00094 2.52103 R6 2.04145 -0.00002 -0.00018 0.00027 0.00008 2.04154 R7 2.04251 0.00010 -0.00012 0.00034 0.00022 2.04273 R8 2.04261 0.00006 -0.00013 0.00021 0.00008 2.04269 R9 2.04149 -0.00006 -0.00027 0.00027 0.00000 2.04149 A1 1.99738 -0.00001 0.00052 -0.00199 -0.00147 1.99591 A2 2.11394 0.00095 -0.00306 0.00427 0.00121 2.11515 A3 2.17172 -0.00093 0.00266 -0.00231 0.00035 2.17207 A4 1.99722 0.00002 0.00068 -0.00201 -0.00133 1.99589 A5 2.17177 -0.00094 0.00257 -0.00218 0.00038 2.17215 A6 2.11406 0.00092 -0.00313 0.00416 0.00103 2.11508 A7 2.15089 0.00008 0.00011 -0.00082 -0.00072 2.15017 A8 2.15787 -0.00035 0.00104 -0.00225 -0.00121 2.15666 A9 1.97433 0.00027 -0.00112 0.00315 0.00202 1.97635 A10 2.15769 -0.00034 0.00100 -0.00210 -0.00110 2.15658 A11 2.15096 0.00007 0.00006 -0.00087 -0.00082 2.15013 A12 1.97447 0.00028 -0.00102 0.00302 0.00199 1.97646 D1 0.78677 0.00009 -0.20650 0.02045 -0.18607 0.60070 D2 -2.33697 -0.00007 -0.21499 0.02270 -0.19229 -2.52926 D3 -2.33715 -0.00007 -0.21500 0.02262 -0.19237 -2.52953 D4 0.82229 -0.00023 -0.22349 0.02487 -0.19860 0.62370 D5 0.00388 0.00001 -0.00576 0.00569 -0.00008 0.00380 D6 -3.12231 -0.00039 -0.01108 -0.00178 -0.01288 -3.13519 D7 3.12668 0.00017 0.00328 0.00332 0.00660 3.13328 D8 0.00049 -0.00023 -0.00205 -0.00416 -0.00620 -0.00570 D9 0.00194 -0.00024 0.00038 -0.00868 -0.00829 -0.00634 D10 3.12965 0.00010 0.00637 -0.00428 0.00210 3.13175 D11 -3.12066 -0.00040 -0.00866 -0.00622 -0.01489 -3.13555 D12 0.00705 -0.00007 -0.00267 -0.00182 -0.00450 0.00254 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.237541 0.001800 NO RMS Displacement 0.108090 0.001200 NO Predicted change in Energy=-3.044705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.767135 0.839615 0.081637 2 1 0 -5.301892 0.992699 -0.860915 3 6 0 -3.842760 -0.303149 0.075467 4 1 0 -3.351319 -0.480960 -0.886107 5 6 0 -4.955773 1.652234 1.122970 6 1 0 -5.635656 2.491562 1.102709 7 1 0 -4.444475 1.540298 2.068769 8 6 0 -3.606699 -1.088668 1.127600 9 1 0 -4.074301 -0.951724 2.092502 10 1 0 -2.928970 -1.929420 1.097764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094442 0.000000 3 C 1.469836 2.164509 0.000000 4 H 2.164482 2.444799 1.094420 0.000000 5 C 1.334282 2.119100 2.481850 3.340834 0.000000 6 H 2.127404 2.492751 3.475646 4.243757 1.080336 7 H 2.131610 3.101302 2.780937 3.743229 1.080967 8 C 2.481718 3.340653 1.334072 2.118854 3.054924 9 H 2.780736 3.743051 2.131359 3.101038 2.915061 10 H 3.475474 4.243343 2.127172 2.492420 4.115435 6 7 8 9 10 6 H 0.000000 7 H 1.804740 0.000000 8 C 4.115257 2.915327 0.000000 9 H 3.908163 2.519478 1.080946 0.000000 10 H 5.183750 3.908779 1.080311 1.804766 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 -0.724672 0.557089 -0.121801 2 1 0 -1.120753 1.509517 -0.487594 3 6 0 0.724819 0.556901 0.121903 4 1 0 1.121144 1.509253 0.487566 5 6 0 -1.525118 -0.490029 0.085894 6 1 0 -2.590200 -0.465086 -0.093284 7 1 0 -1.176403 -1.445697 0.451388 8 6 0 1.524974 -0.490158 -0.085862 9 1 0 1.175956 -1.445854 -0.450929 10 1 0 2.590236 -0.464955 0.092049 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1658536 5.6970258 4.6064096 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 70.6456864346 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000007 -0.002834 0.000085 Ang= -0.32 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) = 0.464983909113E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 -0.000289749 0.000140499 0.000121315 2 1 0.000100824 0.000023281 0.000235642 3 6 0.000255579 0.000045830 -0.000123798 4 1 -0.000089593 -0.000018853 0.000208965 5 6 -0.000221570 -0.000309263 -0.000210729 6 1 0.000130839 -0.000007794 -0.000050493 7 1 0.000180081 0.000129768 -0.000084148 8 6 0.000203712 0.000125548 -0.000035899 9 1 -0.000183290 -0.000140731 -0.000042546 10 1 -0.000086834 0.000011714 -0.000018309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309263 RMS 0.000153453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396238 RMS 0.000134659 Search for a local minimum. Step number 12 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 10 11 12 DE= 2.13D-05 DEPred=-3.04D-05 R=-7.00D-01 Trust test=-7.00D-01 RLast= 3.86D-01 DXMaxT set to 3.95D-01 ITU= -1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.01535 0.02046 0.02326 0.02528 Eigenvalues --- 0.02702 0.04521 0.10431 0.14115 0.15959 Eigenvalues --- 0.15999 0.16002 0.16176 0.16803 0.22004 Eigenvalues --- 0.30718 0.37140 0.37225 0.37230 0.37230 Eigenvalues --- 0.37266 0.39613 0.53668 0.72978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.21221880D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76246 0.82865 -0.30470 -0.28641 Iteration 1 RMS(Cart)= 0.10705230 RMS(Int)= 0.02973696 Iteration 2 RMS(Cart)= 0.04796877 RMS(Int)= 0.00086056 Iteration 3 RMS(Cart)= 0.00117434 RMS(Int)= 0.00000834 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 -0.00025 -0.00023 -0.00053 -0.00076 2.06744 R2 2.77759 0.00004 0.00210 0.00001 0.00211 2.77970 R3 2.52143 -0.00040 -0.00290 0.00128 -0.00162 2.51980 R4 2.06815 -0.00022 -0.00018 -0.00058 -0.00076 2.06740 R5 2.52103 -0.00009 -0.00211 0.00052 -0.00159 2.51944 R6 2.04154 -0.00009 -0.00023 -0.00005 -0.00027 2.04126 R7 2.04273 0.00000 0.00003 0.00028 0.00031 2.04304 R8 2.04269 0.00002 0.00015 0.00017 0.00032 2.04301 R9 2.04149 -0.00006 -0.00022 -0.00007 -0.00029 2.04120 A1 1.99591 0.00007 0.00141 -0.00079 0.00060 1.99651 A2 2.11515 -0.00007 0.00443 0.00405 0.00846 2.12361 A3 2.17207 0.00000 -0.00581 -0.00329 -0.00911 2.16296 A4 1.99589 0.00006 0.00137 -0.00072 0.00063 1.99652 A5 2.17215 -0.00001 -0.00586 -0.00326 -0.00913 2.16302 A6 2.11508 -0.00005 0.00452 0.00395 0.00845 2.12354 A7 2.15017 -0.00002 0.00221 -0.00055 0.00167 2.15184 A8 2.15666 -0.00001 -0.00078 -0.00213 -0.00290 2.15376 A9 1.97635 0.00002 -0.00148 0.00269 0.00122 1.97757 A10 2.15658 0.00001 -0.00089 -0.00199 -0.00288 2.15371 A11 2.15013 -0.00001 0.00234 -0.00067 0.00166 2.15180 A12 1.97646 0.00000 -0.00147 0.00266 0.00120 1.97766 D1 0.60070 0.00006 0.26229 0.01686 0.27916 0.87986 D2 -2.52926 0.00014 0.26342 0.01950 0.28292 -2.24634 D3 -2.52953 0.00015 0.26311 0.01999 0.28310 -2.24642 D4 0.62370 0.00022 0.26423 0.02264 0.28686 0.91056 D5 0.00380 -0.00005 -0.00712 0.00581 -0.00131 0.00249 D6 -3.13519 0.00025 0.00012 0.00259 0.00272 -3.13247 D7 3.13328 -0.00014 -0.00802 0.00244 -0.00559 3.12770 D8 -0.00570 0.00015 -0.00077 -0.00078 -0.00156 -0.00726 D9 -0.00634 0.00016 0.00182 -0.00381 -0.00199 -0.00833 D10 3.13175 -0.00010 -0.00313 -0.00232 -0.00546 3.12630 D11 -3.13555 0.00024 0.00304 -0.00095 0.00210 -3.13346 D12 0.00254 -0.00001 -0.00191 0.00054 -0.00137 0.00117 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.301153 0.001800 NO RMS Displacement 0.152694 0.001200 NO Predicted change in Energy=-2.658633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.800602 0.811352 0.114319 2 1 0 -5.438902 0.846807 -0.773511 3 6 0 -3.807945 -0.274126 0.105857 4 1 0 -3.210454 -0.332857 -0.808711 5 6 0 -4.921551 1.701624 1.099613 6 1 0 -5.646349 2.502482 1.089418 7 1 0 -4.300827 1.697723 1.984786 8 6 0 -3.642045 -1.138721 1.107082 9 1 0 -4.221469 -1.111087 2.019395 10 1 0 -2.918836 -1.940709 1.084149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094041 0.000000 3 C 1.470952 2.165594 0.000000 4 H 2.165588 2.521671 1.094021 0.000000 5 C 1.333423 2.122960 2.476137 3.272410 0.000000 6 H 2.127447 2.500960 3.472272 4.192330 1.080190 7 H 2.129337 3.102818 2.767940 3.621574 1.081132 8 C 2.476008 3.272254 1.333228 2.122722 3.115245 9 H 2.767757 3.621576 2.129115 3.102576 3.040963 10 H 3.472096 4.191882 2.127221 2.500629 4.156645 6 7 8 9 10 6 H 0.000000 7 H 1.805479 0.000000 8 C 4.156430 3.041344 0.000000 9 H 3.994124 2.810144 1.081116 0.000000 10 H 5.213570 3.994901 1.080159 1.805495 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 -0.713587 0.528738 -0.177782 2 1 0 -1.049295 1.430318 -0.698724 3 6 0 0.713727 0.528560 0.177852 4 1 0 1.049647 1.429991 0.698870 5 6 0 -1.553490 -0.464889 0.114254 6 1 0 -2.602950 -0.448497 -0.141041 7 1 0 -1.253900 -1.363818 0.634848 8 6 0 1.553361 -0.465005 -0.114278 9 1 0 1.253389 -1.364193 -0.634171 10 1 0 2.603043 -0.448229 0.139947 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9096787 5.4878009 4.6216363 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 70.5646914779 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000006 0.003993 -0.000001 Ang= 0.46 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) = 0.464829736600E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000171704 0.000924394 0.000317414 2 1 0.000142054 -0.000039451 0.000158712 3 6 0.000167965 -0.000725935 0.000124358 4 1 -0.000141716 0.000037016 0.000128294 5 6 -0.000113113 -0.000434655 -0.000475658 6 1 0.000073792 -0.000047893 -0.000020640 7 1 -0.000041705 -0.000041308 0.000029361 8 6 0.000094500 0.000264273 -0.000312547 9 1 0.000026174 0.000018807 0.000042093 10 1 -0.000036248 0.000044751 0.000008613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924394 RMS 0.000274672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687437 RMS 0.000171990 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -1.54D-05 DEPred=-2.66D-05 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 6.6410D-01 1.6993D+00 Trust test= 5.80D-01 RLast= 5.66D-01 DXMaxT set to 6.64D-01 ITU= 1 -1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01541 0.01955 0.02308 0.02694 Eigenvalues --- 0.02743 0.04782 0.10518 0.14652 0.15970 Eigenvalues --- 0.16000 0.16002 0.16141 0.16958 0.22003 Eigenvalues --- 0.32063 0.37104 0.37225 0.37230 0.37233 Eigenvalues --- 0.37304 0.39218 0.53747 0.70809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.18367274D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44510 0.30910 0.21008 -0.08601 0.12174 Iteration 1 RMS(Cart)= 0.09480368 RMS(Int)= 0.00360518 Iteration 2 RMS(Cart)= 0.00522856 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00021 0.00029 -0.00045 -0.00016 2.06728 R2 2.77970 0.00034 -0.00138 0.00080 -0.00058 2.77912 R3 2.51980 -0.00069 0.00049 -0.00044 0.00004 2.51985 R4 2.06740 -0.00019 0.00030 -0.00041 -0.00010 2.06729 R5 2.51944 -0.00040 0.00067 -0.00017 0.00050 2.51994 R6 2.04126 -0.00008 0.00007 -0.00014 -0.00007 2.04120 R7 2.04304 0.00000 -0.00026 0.00008 -0.00019 2.04286 R8 2.04301 0.00002 -0.00024 0.00010 -0.00014 2.04287 R9 2.04120 -0.00006 0.00008 -0.00008 -0.00001 2.04120 A1 1.99651 -0.00011 0.00019 -0.00060 -0.00041 1.99610 A2 2.12361 -0.00002 -0.00591 0.00053 -0.00538 2.11823 A3 2.16296 0.00014 0.00577 0.00006 0.00583 2.16879 A4 1.99652 -0.00012 0.00019 -0.00065 -0.00046 1.99606 A5 2.16302 0.00012 0.00574 0.00006 0.00580 2.16882 A6 2.12354 -0.00001 -0.00588 0.00059 -0.00529 2.11825 A7 2.15184 -0.00001 -0.00070 -0.00030 -0.00100 2.15083 A8 2.15376 0.00000 0.00222 -0.00043 0.00180 2.15556 A9 1.97757 0.00001 -0.00152 0.00072 -0.00080 1.97677 A10 2.15371 0.00001 0.00217 -0.00033 0.00185 2.15555 A11 2.15180 0.00000 -0.00069 -0.00027 -0.00097 2.15083 A12 1.97766 -0.00001 -0.00147 0.00059 -0.00088 1.97678 D1 0.87986 -0.00004 -0.17180 0.00013 -0.17169 0.70817 D2 -2.24634 -0.00011 -0.17498 -0.00012 -0.17510 -2.42144 D3 -2.24642 -0.00011 -0.17506 0.00017 -0.17490 -2.42132 D4 0.91056 -0.00017 -0.17824 -0.00008 -0.17831 0.73226 D5 0.00249 -0.00006 -0.00106 -0.00014 -0.00121 0.00128 D6 -3.13247 -0.00009 -0.00177 0.00088 -0.00090 -3.13336 D7 3.12770 0.00001 0.00246 -0.00019 0.00227 3.12997 D8 -0.00726 -0.00002 0.00175 0.00083 0.00258 -0.00468 D9 -0.00833 0.00000 0.00326 0.00034 0.00360 -0.00473 D10 3.12630 0.00004 0.00446 -0.00091 0.00356 3.12985 D11 -3.13346 -0.00007 -0.00017 0.00009 -0.00009 -3.13355 D12 0.00117 -0.00003 0.00103 -0.00116 -0.00013 0.00104 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.187342 0.001800 NO RMS Displacement 0.094344 0.001200 NO Predicted change in Energy=-2.341008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.780608 0.829011 0.092764 2 1 0 -5.357182 0.937634 -0.830549 3 6 0 -3.829094 -0.292313 0.085596 4 1 0 -3.294938 -0.424931 -0.859840 5 6 0 -4.942235 1.669894 1.114952 6 1 0 -5.639259 2.494890 1.098316 7 1 0 -4.386295 1.599282 2.039384 8 6 0 -3.620658 -1.106709 1.120738 9 1 0 -4.134016 -1.011950 2.067382 10 1 0 -2.924694 -1.932321 1.093653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093958 0.000000 3 C 1.470644 2.164981 0.000000 4 H 2.164957 2.471900 1.093965 0.000000 5 C 1.333445 2.119754 2.479700 3.316878 0.000000 6 H 2.126868 2.495021 3.474305 4.225585 1.080155 7 H 2.130289 3.101115 2.775949 3.700540 1.081033 8 C 2.479762 3.316982 1.333493 2.119811 3.075081 9 H 2.776028 3.700677 2.130335 3.101172 2.958485 10 H 3.474356 4.225659 2.126910 2.495083 4.128787 6 7 8 9 10 6 H 0.000000 7 H 1.804894 0.000000 8 C 4.128772 2.958462 0.000000 9 H 3.937356 2.623540 1.081041 0.000000 10 H 5.193176 3.937373 1.080155 1.804907 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 -0.721269 0.547418 -0.143195 2 1 0 -1.096738 1.482109 -0.569948 3 6 0 0.721224 0.547439 0.143175 4 1 0 1.096606 1.482132 0.570021 5 6 0 -1.534417 -0.481599 0.097620 6 1 0 -2.594236 -0.459781 -0.109847 7 1 0 -1.202195 -1.417431 0.524794 8 6 0 1.534460 -0.481576 -0.097612 9 1 0 1.202275 -1.417461 -0.524723 10 1 0 2.594294 -0.459657 0.109773 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4125573 5.6246326 4.6132160 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 70.6210217035 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000006 -0.002810 -0.000038 Ang= 0.32 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) = 0.464564399156E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 -0.000078134 -0.000283092 -0.000169296 2 1 0.000059418 -0.000005009 0.000015462 3 6 0.000089937 0.000243674 -0.000138826 4 1 -0.000063523 -0.000002633 0.000022741 5 6 -0.000036329 0.000090201 0.000157596 6 1 0.000006984 0.000016356 -0.000000104 7 1 0.000072961 0.000026438 0.000003207 8 6 0.000026136 -0.000048023 0.000109287 9 1 -0.000072061 -0.000027226 -0.000000659 10 1 -0.000005390 -0.000010686 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283092 RMS 0.000095158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201769 RMS 0.000065626 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -2.65D-05 DEPred=-2.34D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.1169D+00 1.0508D+00 Trust test= 1.13D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 1 -1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.01538 0.02089 0.02314 0.02699 Eigenvalues --- 0.02720 0.04706 0.10461 0.14123 0.15965 Eigenvalues --- 0.16000 0.16002 0.16154 0.16873 0.22003 Eigenvalues --- 0.31905 0.37111 0.37226 0.37230 0.37234 Eigenvalues --- 0.37275 0.40432 0.54198 0.73373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.39809936D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97010 0.23072 -0.15706 -0.08075 0.03699 Iteration 1 RMS(Cart)= 0.02610008 RMS(Int)= 0.00028616 Iteration 2 RMS(Cart)= 0.00042212 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06728 -0.00004 -0.00012 -0.00020 -0.00032 2.06696 R2 2.77912 -0.00013 0.00032 -0.00004 0.00028 2.77940 R3 2.51985 0.00020 -0.00008 0.00003 -0.00005 2.51980 R4 2.06729 -0.00005 -0.00012 -0.00021 -0.00033 2.06697 R5 2.51994 0.00013 -0.00016 0.00002 -0.00014 2.51980 R6 2.04120 0.00001 -0.00002 -0.00004 -0.00006 2.04114 R7 2.04286 0.00004 0.00008 0.00007 0.00015 2.04300 R8 2.04287 0.00003 0.00007 0.00007 0.00013 2.04300 R9 2.04120 0.00000 -0.00003 -0.00004 -0.00007 2.04113 A1 1.99610 0.00002 -0.00004 0.00008 0.00004 1.99615 A2 2.11823 0.00007 0.00173 0.00018 0.00191 2.12014 A3 2.16879 -0.00009 -0.00171 -0.00026 -0.00197 2.16682 A4 1.99606 0.00003 -0.00003 0.00013 0.00010 1.99616 A5 2.16882 -0.00010 -0.00170 -0.00031 -0.00201 2.16681 A6 2.11825 0.00007 0.00172 0.00018 0.00189 2.12014 A7 2.15083 0.00002 0.00018 0.00021 0.00038 2.15122 A8 2.15556 -0.00002 -0.00067 -0.00002 -0.00069 2.15487 A9 1.97677 0.00000 0.00049 -0.00019 0.00030 1.97707 A10 2.15555 -0.00002 -0.00065 -0.00003 -0.00068 2.15487 A11 2.15083 0.00002 0.00017 0.00021 0.00038 2.15121 A12 1.97678 0.00001 0.00048 -0.00018 0.00030 1.97709 D1 0.70817 -0.00001 0.04789 -0.00098 0.04691 0.75508 D2 -2.42144 0.00004 0.04895 -0.00065 0.04830 -2.37314 D3 -2.42132 0.00004 0.04900 -0.00092 0.04808 -2.37323 D4 0.73226 0.00009 0.05006 -0.00059 0.04947 0.78173 D5 0.00128 0.00001 0.00060 -0.00042 0.00018 0.00146 D6 -3.13336 0.00008 0.00081 0.00030 0.00111 -3.13225 D7 3.12997 -0.00004 -0.00060 -0.00049 -0.00109 3.12888 D8 -0.00468 0.00003 -0.00039 0.00023 -0.00016 -0.00484 D9 -0.00473 0.00003 -0.00088 0.00062 -0.00026 -0.00499 D10 3.12985 -0.00003 -0.00125 0.00020 -0.00106 3.12880 D11 -3.13355 0.00008 0.00027 0.00097 0.00124 -3.13231 D12 0.00104 0.00002 -0.00011 0.00055 0.00044 0.00148 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.050509 0.001800 NO RMS Displacement 0.026129 0.001200 NO Predicted change in Energy=-4.458734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786530 0.823970 0.098100 2 1 0 -5.380644 0.912380 -0.816004 3 6 0 -3.822864 -0.287123 0.090516 4 1 0 -3.270853 -0.399434 -0.847059 5 6 0 -4.936335 1.677972 1.111137 6 1 0 -5.641176 2.496298 1.096688 7 1 0 -4.361025 1.625710 2.024967 8 6 0 -3.626749 -1.114864 1.117350 9 1 0 -4.159934 -1.038679 2.054746 10 1 0 -2.922867 -1.933744 1.091955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093789 0.000000 3 C 1.470794 2.165009 0.000000 4 H 2.165022 2.484560 1.093791 0.000000 5 C 1.333419 2.120712 2.478524 3.305145 0.000000 6 H 2.127035 2.497011 3.473625 4.216853 1.080123 7 H 2.129944 3.101545 2.773202 3.679432 1.081110 8 C 2.478516 3.305106 1.333419 2.120709 3.084638 9 H 2.773183 3.679398 2.129941 3.101544 2.978823 10 H 3.473611 4.216800 2.127025 2.496994 4.135084 6 7 8 9 10 6 H 0.000000 7 H 1.805108 0.000000 8 C 4.135074 2.978872 0.000000 9 H 3.950697 2.672132 1.081111 0.000000 10 H 5.197547 3.950763 1.080120 1.805116 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 -0.719309 0.542812 -0.152947 2 1 0 -1.084374 1.468961 -0.606102 3 6 0 0.719319 0.542803 0.152967 4 1 0 1.084424 1.468966 0.606065 5 6 0 -1.538908 -0.477469 0.102579 6 1 0 -2.596098 -0.457547 -0.117915 7 1 0 -1.214576 -1.403382 0.556773 8 6 0 1.538899 -0.477483 -0.102593 9 1 0 1.214518 -1.403429 -0.556688 10 1 0 2.596100 -0.457545 0.117834 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5269222 5.5910287 4.6169903 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 70.6086913399 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000657 0.000012 Ang= -0.08 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) = 0.464522803612E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 -0.000022688 -0.000002750 0.000006203 2 1 0.000013931 0.000000999 -0.000000059 3 6 0.000020012 0.000001212 0.000000387 4 1 -0.000014393 0.000000509 0.000001731 5 6 0.000000083 -0.000002798 -0.000016590 6 1 -0.000000750 -0.000001169 0.000002481 7 1 0.000008559 -0.000005484 0.000008376 8 6 0.000003183 0.000006856 -0.000013508 9 1 -0.000009535 0.000003078 0.000007302 10 1 0.000001598 -0.000000452 0.000003678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022688 RMS 0.000008646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018154 RMS 0.000008102 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -4.16D-06 DEPred=-4.46D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 1.7673D+00 2.8955D-01 Trust test= 9.33D-01 RLast= 9.65D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 -1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01539 0.02106 0.02316 0.02703 Eigenvalues --- 0.02737 0.04681 0.10336 0.13229 0.15960 Eigenvalues --- 0.16001 0.16002 0.16141 0.16738 0.22003 Eigenvalues --- 0.32397 0.37076 0.37226 0.37230 0.37237 Eigenvalues --- 0.37269 0.40393 0.54515 0.73728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.84281134D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27568 -0.23864 -0.07697 0.04336 -0.00343 Iteration 1 RMS(Cart)= 0.00280390 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 -0.00001 -0.00006 0.00001 -0.00005 2.06691 R2 2.77940 -0.00001 -0.00003 0.00001 -0.00002 2.77938 R3 2.51980 -0.00001 0.00006 -0.00004 0.00002 2.51982 R4 2.06697 -0.00001 -0.00006 0.00001 -0.00005 2.06691 R5 2.51980 -0.00001 0.00005 -0.00001 0.00003 2.51983 R6 2.04114 0.00000 -0.00001 0.00000 -0.00001 2.04113 R7 2.04300 0.00001 0.00002 0.00002 0.00004 2.04304 R8 2.04300 0.00001 0.00002 0.00002 0.00004 2.04304 R9 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04113 A1 1.99615 0.00000 -0.00003 0.00006 0.00003 1.99617 A2 2.12014 0.00002 -0.00001 -0.00002 -0.00003 2.12011 A3 2.16682 -0.00002 0.00004 -0.00004 0.00000 2.16682 A4 1.99616 0.00000 -0.00002 0.00004 0.00002 1.99618 A5 2.16681 -0.00002 0.00003 -0.00002 0.00000 2.16681 A6 2.12014 0.00002 -0.00001 -0.00002 -0.00002 2.12012 A7 2.15122 0.00001 0.00000 0.00002 0.00002 2.15124 A8 2.15487 -0.00001 -0.00001 -0.00003 -0.00004 2.15483 A9 1.97707 0.00000 0.00001 0.00001 0.00002 1.97709 A10 2.15487 -0.00001 -0.00001 -0.00003 -0.00004 2.15483 A11 2.15121 0.00001 0.00000 0.00003 0.00003 2.15124 A12 1.97709 0.00000 0.00001 -0.00001 0.00000 1.97709 D1 0.75508 -0.00001 -0.00521 -0.00019 -0.00540 0.74968 D2 -2.37314 -0.00001 -0.00513 -0.00019 -0.00531 -2.37845 D3 -2.37323 0.00000 -0.00519 0.00004 -0.00514 -2.37838 D4 0.78173 0.00000 -0.00510 0.00005 -0.00506 0.77667 D5 0.00146 0.00000 0.00006 0.00024 0.00030 0.00176 D6 -3.13225 0.00000 0.00012 0.00011 0.00023 -3.13203 D7 3.12888 0.00000 0.00003 -0.00001 0.00002 3.12890 D8 -0.00484 0.00000 0.00009 -0.00014 -0.00005 -0.00489 D9 -0.00499 0.00000 0.00011 0.00005 0.00016 -0.00483 D10 3.12880 0.00000 0.00007 0.00008 0.00014 3.12894 D11 -3.13231 0.00000 0.00020 0.00005 0.00025 -3.13206 D12 0.00148 0.00000 0.00016 0.00008 0.00024 0.00172 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005941 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-2.818935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786033 0.824409 0.097438 2 1 0 -5.378157 0.915056 -0.817706 3 6 0 -3.823455 -0.287613 0.089879 4 1 0 -3.273435 -0.402116 -0.848568 5 6 0 -4.936905 1.676933 1.111575 6 1 0 -5.640914 2.495969 1.097150 7 1 0 -4.363367 1.622567 2.026419 8 6 0 -3.626139 -1.113808 1.117750 9 1 0 -4.157565 -1.035573 2.055998 10 1 0 -2.923009 -1.933336 1.092461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093762 0.000000 3 C 1.470784 2.164999 0.000000 4 H 2.165004 2.483093 1.093762 0.000000 5 C 1.333429 2.120680 2.478522 3.306318 0.000000 6 H 2.127054 2.496998 3.473626 4.217780 1.080119 7 H 2.129946 3.101518 2.773171 3.681419 1.081130 8 C 2.478523 3.306334 1.333436 2.120687 3.083242 9 H 2.773168 3.681436 2.129952 3.101525 2.976070 10 H 3.473627 4.217798 2.127058 2.497003 4.134027 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 C 4.134033 2.976060 0.000000 9 H 3.948607 2.666259 1.081130 0.000000 10 H 5.196707 3.948588 1.080119 1.805134 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 -0.719512 0.543375 -0.152013 2 1 0 -1.085737 1.470495 -0.602172 3 6 0 0.719510 0.543386 0.151999 4 1 0 1.085718 1.470488 0.602208 5 6 0 -1.538235 -0.477973 0.102101 6 1 0 -2.595721 -0.458108 -0.116955 7 1 0 -1.212753 -1.404839 0.553568 8 6 0 1.538238 -0.477971 -0.102095 9 1 0 1.212766 -1.404830 -0.553587 10 1 0 2.595718 -0.458110 0.116991 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5102645 5.5957158 4.6171982 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 70.6110858702 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000085 -0.000004 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) = 0.464522479584E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000009166 -0.000006693 -0.000006663 2 1 -0.000003499 0.000000104 -0.000001591 3 6 -0.000004940 0.000003896 0.000004876 4 1 0.000001251 -0.000001266 -0.000001935 5 6 -0.000004700 0.000004717 0.000002447 6 1 -0.000000423 0.000000319 0.000001438 7 1 0.000002337 0.000001927 0.000002807 8 6 0.000002538 -0.000001225 -0.000005142 9 1 -0.000001809 -0.000001737 0.000002305 10 1 0.000000081 -0.000000042 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009166 RMS 0.000003541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009857 RMS 0.000002499 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -3.24D-08 DEPred=-2.82D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.05D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 -1 1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01549 0.02101 0.02313 0.02689 Eigenvalues --- 0.02720 0.04586 0.10366 0.12570 0.15956 Eigenvalues --- 0.15999 0.16001 0.16112 0.16776 0.22001 Eigenvalues --- 0.32485 0.36825 0.37223 0.37230 0.37237 Eigenvalues --- 0.37250 0.40431 0.54814 0.74759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.12321578D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.78338 0.25397 -0.03650 -0.00648 0.00563 Iteration 1 RMS(Cart)= 0.00064058 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.51982 0.00001 0.00000 0.00000 0.00000 2.51982 R4 2.06691 0.00000 0.00000 0.00000 0.00001 2.06692 R5 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 -0.00001 0.00001 0.00000 1.99617 A2 2.12011 0.00000 0.00003 -0.00001 0.00002 2.12013 A3 2.16682 0.00000 -0.00002 0.00000 -0.00002 2.16680 A4 1.99618 0.00000 0.00000 0.00000 -0.00001 1.99618 A5 2.16681 0.00000 -0.00002 0.00001 -0.00001 2.16680 A6 2.12012 0.00000 0.00002 -0.00001 0.00002 2.12013 A7 2.15124 0.00000 0.00000 0.00001 0.00001 2.15125 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A10 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15124 0.00000 0.00000 0.00001 0.00001 2.15125 A12 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 0.74968 0.00000 0.00120 -0.00002 0.00119 0.75087 D2 -2.37845 0.00000 0.00121 0.00002 0.00123 -2.37722 D3 -2.37838 0.00000 0.00117 -0.00004 0.00112 -2.37725 D4 0.77667 0.00000 0.00118 -0.00001 0.00116 0.77784 D5 0.00176 0.00000 -0.00005 0.00002 -0.00003 0.00173 D6 -3.13203 0.00000 -0.00002 0.00000 -0.00003 -3.13205 D7 3.12890 0.00000 -0.00001 0.00005 0.00004 3.12893 D8 -0.00489 0.00000 0.00002 0.00003 0.00004 -0.00484 D9 -0.00483 0.00000 -0.00003 0.00001 -0.00002 -0.00485 D10 3.12894 0.00000 -0.00004 0.00001 -0.00002 3.12891 D11 -3.13206 0.00000 -0.00002 0.00005 0.00003 -3.13202 D12 0.00172 0.00000 -0.00003 0.00005 0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-3.693479D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3723 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4736 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1494 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3728 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1489 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4737 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2571 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4629 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2788 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4628 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 42.9536 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.2754 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.2709 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.1009 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -179.4519 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.2726 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -0.2801 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2769 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.275 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4535 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786033 0.824409 0.097438 2 1 0 -5.378157 0.915056 -0.817706 3 6 0 -3.823455 -0.287613 0.089879 4 1 0 -3.273435 -0.402116 -0.848568 5 6 0 -4.936905 1.676933 1.111575 6 1 0 -5.640914 2.495969 1.097150 7 1 0 -4.363367 1.622567 2.026419 8 6 0 -3.626139 -1.113808 1.117750 9 1 0 -4.157565 -1.035573 2.055998 10 1 0 -2.923009 -1.933336 1.092461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093762 0.000000 3 C 1.470784 2.164999 0.000000 4 H 2.165004 2.483093 1.093762 0.000000 5 C 1.333429 2.120680 2.478522 3.306318 0.000000 6 H 2.127054 2.496998 3.473626 4.217780 1.080119 7 H 2.129946 3.101518 2.773171 3.681419 1.081130 8 C 2.478523 3.306334 1.333436 2.120687 3.083242 9 H 2.773168 3.681436 2.129952 3.101525 2.976070 10 H 3.473627 4.217798 2.127058 2.497003 4.134027 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 C 4.134033 2.976060 0.000000 9 H 3.948607 2.666259 1.081130 0.000000 10 H 5.196707 3.948588 1.080119 1.805134 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 -0.719512 0.543375 -0.152013 2 1 0 -1.085737 1.470495 -0.602172 3 6 0 0.719510 0.543386 0.151999 4 1 0 1.085718 1.470488 0.602208 5 6 0 -1.538235 -0.477973 0.102101 6 1 0 -2.595721 -0.458108 -0.116955 7 1 0 -1.212753 -1.404839 0.553568 8 6 0 1.538238 -0.477971 -0.102095 9 1 0 1.212766 -1.404830 -0.553587 10 1 0 2.595718 -0.458110 0.116991 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5102645 5.5957158 4.6171982 ********************************************************************** 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 -- -1.03431 -0.94200 -0.80284 -0.68310 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53667 -0.47182 -0.43500 -0.41339 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01941 0.06363 0.15998 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80284 -0.68310 -0.61425 1 1 C 1S 0.50839 -0.32406 -0.28407 -0.30964 0.00229 2 1PX 0.05421 0.22629 -0.23239 0.14604 0.29122 3 1PY -0.08927 0.10315 -0.23138 -0.13397 -0.30508 4 1PZ 0.03965 -0.01368 0.01212 0.12932 0.11768 5 2 H 1S 0.18135 -0.13801 -0.19877 -0.27751 -0.26567 6 3 C 1S 0.50838 0.32407 -0.28407 0.30964 0.00229 7 1PX -0.05422 0.22628 0.23239 0.14604 -0.29122 8 1PY -0.08927 -0.10315 -0.23137 0.13397 -0.30508 9 1PZ -0.03964 -0.01368 -0.01212 0.12933 -0.11769 10 4 H 1S 0.18135 0.13802 -0.19877 0.27751 -0.26567 11 5 C 1S 0.36783 -0.47757 0.37309 0.22779 -0.04137 12 1PX 0.11684 -0.02853 -0.10596 -0.12950 0.34823 13 1PY 0.10340 -0.09709 -0.13108 -0.29635 -0.14088 14 1PZ -0.02200 0.02761 0.01880 0.11746 0.09445 15 6 H 1S 0.12216 -0.21094 0.22882 0.17470 -0.25334 16 7 H 1S 0.14538 -0.17414 0.22757 0.26517 0.14751 17 8 C 1S 0.36782 0.47758 0.37309 -0.22779 -0.04137 18 1PX -0.11684 -0.02854 0.10596 -0.12950 -0.34823 19 1PY 0.10339 0.09709 -0.13108 0.29635 -0.14087 20 1PZ 0.02200 0.02760 -0.01880 0.11746 -0.09446 21 9 H 1S 0.14538 0.17414 0.22757 -0.26517 0.14751 22 10 H 1S 0.12216 0.21094 0.22882 -0.17470 -0.25334 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53667 -0.47182 -0.43500 -0.41339 1 1 C 1S 0.00867 0.05357 0.08176 -0.05077 0.02544 2 1PX -0.31049 -0.04385 0.06025 -0.40079 -0.08545 3 1PY -0.30632 -0.24146 0.20693 0.14845 0.32657 4 1PZ 0.00019 0.24754 -0.25008 -0.11100 0.39005 5 2 H 1S -0.11289 -0.17834 0.25745 0.23392 0.14544 6 3 C 1S 0.00866 -0.05358 -0.08176 -0.05077 -0.02545 7 1PX 0.31049 -0.04389 0.06024 0.40079 -0.08544 8 1PY -0.30628 0.24150 -0.20693 0.14845 -0.32657 9 1PZ -0.00016 0.24755 -0.25008 0.11100 0.39003 10 4 H 1S -0.11287 0.17836 -0.25745 0.23391 -0.14544 11 5 C 1S -0.01895 0.01261 -0.01540 0.00803 -0.04582 12 1PX 0.15627 0.44854 0.19209 0.31094 -0.14267 13 1PY 0.40287 0.07119 -0.38449 -0.11578 0.06672 14 1PZ -0.16541 0.15116 0.08566 0.12707 0.42745 15 6 H 1S -0.09520 -0.32550 -0.17126 -0.27260 0.01832 16 7 H 1S -0.27103 0.09267 0.31047 0.21704 0.04658 17 8 C 1S -0.01895 -0.01260 0.01540 0.00803 0.04583 18 1PX -0.15622 0.44855 0.19211 -0.31093 -0.14269 19 1PY 0.40286 -0.07124 0.38450 -0.11576 -0.06672 20 1PZ 0.16542 0.15115 0.08568 -0.12709 0.42743 21 9 H 1S -0.27104 -0.09264 -0.31048 0.21703 -0.04658 22 10 H 1S -0.09516 0.32551 0.17127 -0.27260 -0.01833 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01941 0.06363 0.15998 0.19573 1 1 C 1S 0.00548 -0.00900 -0.00689 0.27191 -0.03596 2 1PX 0.07213 0.08594 -0.09133 0.57617 -0.04515 3 1PY -0.11045 -0.16842 0.21586 -0.02102 -0.35078 4 1PZ -0.41748 -0.41352 0.49341 0.12116 0.20099 5 2 H 1S 0.06044 -0.04690 -0.06002 0.05917 0.39830 6 3 C 1S 0.00547 0.00900 -0.00687 -0.27191 -0.03594 7 1PX -0.07215 0.08595 0.09133 0.57617 0.04515 8 1PY -0.11047 0.16843 0.21587 0.02103 -0.35078 9 1PZ 0.41749 -0.41353 -0.49340 0.12115 -0.20100 10 4 H 1S 0.06044 0.04690 -0.06004 -0.05916 0.39829 11 5 C 1S -0.02267 0.02394 0.03299 -0.00371 -0.08196 12 1PX 0.07044 -0.07660 0.10618 0.13604 -0.01765 13 1PY -0.23440 0.23088 -0.13183 -0.00093 -0.29754 14 1PZ -0.49397 0.48079 -0.41002 0.03062 0.09024 15 6 H 1S 0.01038 -0.00732 -0.01032 0.21663 0.08773 16 7 H 1S 0.00854 0.00157 0.00259 -0.09531 -0.25136 17 8 C 1S -0.02266 -0.02394 0.03299 0.00371 -0.08197 18 1PX -0.07047 -0.07662 -0.10619 0.13604 0.01766 19 1PY -0.23441 -0.23089 -0.13183 0.00092 -0.29755 20 1PZ 0.49398 0.48079 0.41000 0.03063 -0.09024 21 9 H 1S 0.00854 -0.00157 0.00259 0.09531 -0.25136 22 10 H 1S 0.01037 0.00732 -0.01031 -0.21663 0.08774 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24537 -0.39068 -0.26644 0.04284 -0.23154 2 1PX 0.04790 0.15173 0.17596 0.22245 0.20482 3 1PY 0.29864 0.22538 0.14661 -0.12028 0.03949 4 1PZ -0.07850 -0.03271 -0.04448 0.08806 0.00839 5 2 H 1S -0.43707 0.15028 0.10881 0.14940 0.18296 6 3 C 1S -0.24538 0.39078 -0.26630 -0.04278 -0.23153 7 1PX 0.04790 0.15179 -0.17591 0.22250 -0.20474 8 1PY -0.29864 -0.22542 0.14654 0.12027 0.03954 9 1PZ -0.07852 -0.03271 0.04447 0.08807 -0.00837 10 4 H 1S 0.43708 -0.15034 0.10875 -0.14944 0.18289 11 5 C 1S -0.07960 0.19036 0.09234 0.17748 0.40776 12 1PX -0.08003 0.22649 0.44257 -0.37063 -0.11918 13 1PY 0.18241 0.36109 0.12672 0.07862 0.09131 14 1PZ -0.10758 -0.11583 0.04464 -0.10370 -0.05612 15 6 H 1S -0.04516 0.02359 0.34986 -0.45967 -0.39287 16 7 H 1S 0.30246 0.13373 -0.13421 0.08331 -0.15212 17 8 C 1S 0.07960 -0.19041 0.09229 -0.17761 0.40771 18 1PX -0.08003 0.22664 -0.44248 -0.37067 0.11907 19 1PY -0.18241 -0.36113 0.12661 -0.07862 0.09127 20 1PZ -0.10758 -0.11582 -0.04469 -0.10372 0.05608 21 9 H 1S -0.30247 -0.13367 -0.13425 -0.08324 -0.15216 22 10 H 1S 0.04516 -0.02369 0.34984 0.45979 -0.39274 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17964 -0.01339 2 1PX 0.11284 -0.02082 3 1PY -0.15708 -0.28349 4 1PZ 0.10919 0.08043 5 2 H 1S 0.27995 0.20748 6 3 C 1S -0.17963 0.01340 7 1PX -0.11285 -0.02082 8 1PY -0.15709 0.28348 9 1PZ -0.10921 0.08043 10 4 H 1S 0.27996 -0.20748 11 5 C 1S -0.20070 -0.37796 12 1PX -0.07868 -0.06689 13 1PY 0.30222 0.14908 14 1PZ -0.14601 -0.06861 15 6 H 1S 0.02378 0.16860 16 7 H 1S 0.42464 0.40845 17 8 C 1S -0.20070 0.37794 18 1PX 0.07870 -0.06688 19 1PY 0.30223 -0.14908 20 1PZ 0.14602 -0.06862 21 9 H 1S 0.42465 -0.40844 22 10 H 1S 0.02376 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01171 0.97877 3 1PY 0.05839 -0.02669 1.03801 4 1PZ -0.02508 0.00893 -0.03110 0.99008 5 2 H 1S 0.56275 -0.27309 0.68052 -0.32701 0.85878 6 3 C 1S 0.26147 0.46089 -0.02299 0.10641 -0.02064 7 1PX -0.46089 -0.63722 0.02242 -0.18276 0.02967 8 1PY -0.02300 -0.02242 0.09252 -0.01955 0.01339 9 1PZ -0.10641 -0.18276 0.01955 0.18135 -0.01621 10 4 H 1S -0.02064 -0.02967 0.01339 0.01621 -0.00243 11 5 C 1S 0.32541 -0.30029 -0.39603 0.09579 -0.00799 12 1PX 0.32341 -0.11392 -0.40476 -0.05716 -0.00465 13 1PY 0.38972 -0.39558 -0.19180 0.39904 -0.02167 14 1PZ -0.09248 -0.05570 0.40165 0.80018 0.01317 15 6 H 1S -0.01424 -0.00120 0.00992 -0.00282 -0.02232 16 7 H 1S 0.00429 0.01144 0.01451 -0.00338 0.08890 17 8 C 1S -0.00452 -0.01082 0.00787 -0.00457 0.03272 18 1PX 0.01840 0.02880 0.00177 0.02111 -0.04102 19 1PY 0.00052 -0.00664 -0.01066 -0.01219 0.00371 20 1PZ 0.01512 -0.00265 0.03007 -0.01008 0.07026 21 9 H 1S -0.01915 -0.02848 0.00013 -0.00391 0.00639 22 10 H 1S 0.05261 0.07810 -0.00601 0.01766 -0.01136 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01171 0.97877 8 1PY 0.05839 0.02669 1.03801 9 1PZ 0.02508 0.00892 0.03110 0.99008 10 4 H 1S 0.56275 0.27308 0.68051 0.32703 0.85878 11 5 C 1S -0.00452 0.01082 0.00787 0.00457 0.03272 12 1PX -0.01840 0.02880 -0.00177 0.02111 0.04101 13 1PY 0.00052 0.00664 -0.01066 0.01219 0.00371 14 1PZ -0.01512 -0.00266 -0.03007 -0.01008 -0.07027 15 6 H 1S 0.05262 -0.07810 -0.00601 -0.01766 -0.01136 16 7 H 1S -0.01915 0.02848 0.00013 0.00391 0.00639 17 8 C 1S 0.32541 0.30029 -0.39603 -0.09578 -0.00799 18 1PX -0.32341 -0.11392 0.40477 -0.05718 0.00465 19 1PY 0.38973 0.39559 -0.19180 -0.39904 -0.02167 20 1PZ 0.09246 -0.05572 -0.40165 0.80017 -0.01316 21 9 H 1S 0.00428 -0.01144 0.01452 0.00338 0.08890 22 10 H 1S -0.01424 0.00120 0.00992 0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03932 1.09647 13 1PY -0.05134 -0.04588 1.06596 14 1PZ 0.00987 0.02892 -0.02950 1.04948 15 6 H 1S 0.55679 -0.79044 0.04342 -0.17535 0.85116 16 7 H 1S 0.55356 0.27033 -0.68649 0.34011 -0.00047 17 8 C 1S -0.01063 -0.01277 0.01815 0.03159 0.00387 18 1PX 0.01277 0.00766 0.00472 0.00016 -0.00206 19 1PY 0.01815 -0.00472 0.04752 0.09508 -0.00699 20 1PZ -0.03159 0.00015 -0.09508 -0.13967 0.00999 21 9 H 1S 0.00229 0.00959 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.00387 0.00206 -0.00699 -0.00999 0.00860 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00229 1.11920 18 1PX -0.00959 0.03932 1.09647 19 1PY -0.00111 -0.05134 0.04588 1.06595 20 1PZ 0.00728 -0.00987 0.02892 0.02950 1.04948 21 9 H 1S 0.01507 0.55356 -0.27032 -0.68649 -0.34013 22 10 H 1S -0.00279 0.55679 0.79044 0.04341 0.17537 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03801 4 1PZ 0.00000 0.00000 0.00000 0.99008 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 C 1S 1.10586 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03801 9 1PZ 0.00000 0.00000 0.00000 0.99008 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09647 13 1PY 0.00000 0.00000 1.06596 14 1PZ 0.00000 0.00000 0.00000 1.04948 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09647 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04948 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 0.84623 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97877 3 1PY 1.03801 4 1PZ 0.99008 5 2 H 1S 0.85878 6 3 C 1S 1.10586 7 1PX 0.97877 8 1PY 1.03801 9 1PZ 0.99008 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09647 13 1PY 1.06596 14 1PZ 1.04948 15 6 H 1S 0.85116 16 7 H 1S 0.84623 17 8 C 1S 1.11920 18 1PX 1.09647 19 1PY 1.06595 20 1PZ 1.04948 21 9 H 1S 0.84623 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331106 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846225 0.000000 0.000000 0.000000 8 C 0.000000 4.331105 0.000000 0.000000 9 H 0.000000 0.000000 0.846226 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112722 2 H 0.141217 3 C -0.112723 4 H 0.141218 5 C -0.331106 6 H 0.148836 7 H 0.153775 8 C -0.331105 9 H 0.153774 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028496 3 C 0.028496 5 C -0.028496 8 C -0.028495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061108587022D+01 E-N=-1.143425742236D+02 KE=-1.311233017407D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034311 -1.013623 2 O -0.942002 -0.919930 3 O -0.802839 -0.789259 4 O -0.683102 -0.673557 5 O -0.614250 -0.577734 6 O -0.544832 -0.475403 7 O -0.536666 -0.498272 8 O -0.471819 -0.460821 9 O -0.434998 -0.423357 10 O -0.413388 -0.383799 11 O -0.358976 -0.340410 12 V 0.019410 -0.241468 13 V 0.063627 -0.213445 14 V 0.159982 -0.164500 15 V 0.195731 -0.190141 16 V 0.210848 -0.215703 17 V 0.214468 -0.145202 18 V 0.217525 -0.160831 19 V 0.232869 -0.178400 20 V 0.233336 -0.205620 21 V 0.235891 -0.192241 22 V 0.242631 -0.194995 Total kinetic energy from orbitals=-1.311233017407D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H6|LEM215|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-4.786032667,0.8244092535,0.09743800 65|H,-5.378157001,0.9150558167,-0.8177055513|C,-3.8234548124,-0.287612 9048,0.0898790132|H,-3.2734348568,-0.4021159192,-0.8485680387|C,-4.936 9049537,1.6769327961,1.1115750305|H,-5.6409141941,2.4959686321,1.09715 02227|H,-4.3633672296,1.6225665257,2.0264194604|C,-3.626139333,-1.1138 082843,1.1177497791|H,-4.1575647161,-1.0355729693,2.0559976391|H,-2.92 30086561,-1.9333355866,1.0924609883||Version=EM64W-G09RevD.01|State=1- A|HF=0.0464522|RMSD=4.796e-009|RMSF=3.541e-006|Dipole=-0.0012628,-0.00 07123,-0.0560633|PG=C01 [X(C4H6)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 09:45:28 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.786032667,0.8244092535,0.0974380065 H,0,-5.378157001,0.9150558167,-0.8177055513 C,0,-3.8234548124,-0.2876129048,0.0898790132 H,0,-3.2734348568,-0.4021159192,-0.8485680387 C,0,-4.9369049537,1.6769327961,1.1115750305 H,0,-5.6409141941,2.4959686321,1.0971502227 H,0,-4.3633672296,1.6225665257,2.0264194604 C,0,-3.626139333,-1.1138082843,1.1177497791 H,0,-4.1575647161,-1.0355729693,2.0559976391 H,0,-2.9230086561,-1.9333355866,1.0924609883 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3723 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4736 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1494 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3728 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1489 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4737 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2571 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4629 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2788 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4628 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2569 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.279 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 42.9536 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -136.2754 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -136.2709 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 44.5 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.1009 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -179.4519 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 179.2726 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -0.2801 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) -0.2769 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) 179.275 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) -179.4535 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) 0.0983 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.786033 0.824409 0.097438 2 1 0 -5.378157 0.915056 -0.817706 3 6 0 -3.823455 -0.287613 0.089879 4 1 0 -3.273435 -0.402116 -0.848568 5 6 0 -4.936905 1.676933 1.111575 6 1 0 -5.640914 2.495969 1.097150 7 1 0 -4.363367 1.622567 2.026419 8 6 0 -3.626139 -1.113808 1.117750 9 1 0 -4.157565 -1.035573 2.055998 10 1 0 -2.923009 -1.933336 1.092461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093762 0.000000 3 C 1.470784 2.164999 0.000000 4 H 2.165004 2.483093 1.093762 0.000000 5 C 1.333429 2.120680 2.478522 3.306318 0.000000 6 H 2.127054 2.496998 3.473626 4.217780 1.080119 7 H 2.129946 3.101518 2.773171 3.681419 1.081130 8 C 2.478523 3.306334 1.333436 2.120687 3.083242 9 H 2.773168 3.681436 2.129952 3.101525 2.976070 10 H 3.473627 4.217798 2.127058 2.497003 4.134027 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 C 4.134033 2.976060 0.000000 9 H 3.948607 2.666259 1.081130 0.000000 10 H 5.196707 3.948588 1.080119 1.805134 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 -0.719512 0.543375 -0.152013 2 1 0 -1.085737 1.470495 -0.602172 3 6 0 0.719510 0.543386 0.151999 4 1 0 1.085718 1.470488 0.602208 5 6 0 -1.538235 -0.477973 0.102101 6 1 0 -2.595721 -0.458108 -0.116955 7 1 0 -1.212753 -1.404839 0.553568 8 6 0 1.538238 -0.477971 -0.102095 9 1 0 1.212766 -1.404830 -0.553587 10 1 0 2.595718 -0.458110 0.116991 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5102645 5.5957158 4.6171982 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359680477897 1.026830589236 -0.287262518850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.051744958729 2.778833439181 -1.137941029691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.359676519621 1.026850732050 0.287235863633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051710193461 2.778820074240 1.138008448421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.906842125292 -0.903237931479 0.192942206777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.905201382935 -0.865698713408 -0.221012059085 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 16 - 16 -2.291771789563 -2.654760977125 1.046091936942 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 C8 Shell 8 SP 6 bf 17 - 20 2.906848768994 -0.903234802847 -0.192932405463 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 H9 Shell 9 S 6 bf 21 - 21 2.291795443963 -2.654743231757 -1.046126929957 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 4.905196381250 -0.865702112895 0.221080756786 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 70.6110858702 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\dieneopt.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) = 0.464522479584E-01 A.U. after 2 cycles NFock= 1 Conv=0.83D-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=8.51D-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=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-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=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-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 -- -1.03431 -0.94200 -0.80284 -0.68310 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53667 -0.47182 -0.43500 -0.41339 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01941 0.06363 0.15998 0.19573 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80284 -0.68310 -0.61425 1 1 C 1S 0.50839 -0.32406 -0.28407 -0.30964 0.00229 2 1PX 0.05421 0.22629 -0.23239 0.14604 0.29122 3 1PY -0.08927 0.10315 -0.23138 -0.13397 -0.30508 4 1PZ 0.03965 -0.01368 0.01212 0.12932 0.11768 5 2 H 1S 0.18135 -0.13801 -0.19877 -0.27751 -0.26567 6 3 C 1S 0.50838 0.32407 -0.28407 0.30964 0.00229 7 1PX -0.05422 0.22628 0.23239 0.14604 -0.29122 8 1PY -0.08927 -0.10315 -0.23137 0.13397 -0.30508 9 1PZ -0.03964 -0.01368 -0.01212 0.12933 -0.11769 10 4 H 1S 0.18135 0.13802 -0.19877 0.27751 -0.26567 11 5 C 1S 0.36783 -0.47757 0.37309 0.22779 -0.04137 12 1PX 0.11684 -0.02853 -0.10596 -0.12950 0.34823 13 1PY 0.10340 -0.09709 -0.13108 -0.29635 -0.14088 14 1PZ -0.02200 0.02761 0.01880 0.11746 0.09445 15 6 H 1S 0.12216 -0.21094 0.22882 0.17470 -0.25334 16 7 H 1S 0.14538 -0.17414 0.22757 0.26517 0.14751 17 8 C 1S 0.36782 0.47758 0.37309 -0.22779 -0.04137 18 1PX -0.11684 -0.02854 0.10596 -0.12950 -0.34823 19 1PY 0.10339 0.09709 -0.13108 0.29635 -0.14087 20 1PZ 0.02200 0.02760 -0.01880 0.11746 -0.09446 21 9 H 1S 0.14538 0.17414 0.22757 -0.26517 0.14751 22 10 H 1S 0.12216 0.21094 0.22882 -0.17470 -0.25334 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53667 -0.47182 -0.43500 -0.41339 1 1 C 1S 0.00867 0.05357 0.08176 -0.05077 0.02544 2 1PX -0.31049 -0.04385 0.06025 -0.40079 -0.08545 3 1PY -0.30632 -0.24146 0.20693 0.14845 0.32657 4 1PZ 0.00019 0.24754 -0.25008 -0.11100 0.39005 5 2 H 1S -0.11289 -0.17834 0.25745 0.23392 0.14544 6 3 C 1S 0.00866 -0.05358 -0.08176 -0.05077 -0.02545 7 1PX 0.31049 -0.04389 0.06024 0.40079 -0.08544 8 1PY -0.30628 0.24150 -0.20693 0.14845 -0.32657 9 1PZ -0.00016 0.24755 -0.25008 0.11100 0.39003 10 4 H 1S -0.11287 0.17836 -0.25745 0.23391 -0.14544 11 5 C 1S -0.01895 0.01261 -0.01540 0.00803 -0.04582 12 1PX 0.15627 0.44854 0.19209 0.31094 -0.14267 13 1PY 0.40287 0.07119 -0.38449 -0.11578 0.06672 14 1PZ -0.16541 0.15116 0.08566 0.12707 0.42745 15 6 H 1S -0.09520 -0.32550 -0.17126 -0.27260 0.01832 16 7 H 1S -0.27103 0.09267 0.31047 0.21704 0.04658 17 8 C 1S -0.01895 -0.01260 0.01540 0.00803 0.04583 18 1PX -0.15622 0.44855 0.19211 -0.31093 -0.14269 19 1PY 0.40286 -0.07124 0.38450 -0.11576 -0.06672 20 1PZ 0.16542 0.15115 0.08568 -0.12709 0.42743 21 9 H 1S -0.27104 -0.09264 -0.31048 0.21703 -0.04658 22 10 H 1S -0.09516 0.32551 0.17127 -0.27260 -0.01833 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01941 0.06363 0.15998 0.19573 1 1 C 1S 0.00548 -0.00900 -0.00689 0.27191 -0.03596 2 1PX 0.07213 0.08594 -0.09133 0.57617 -0.04515 3 1PY -0.11045 -0.16842 0.21586 -0.02102 -0.35078 4 1PZ -0.41748 -0.41352 0.49341 0.12116 0.20099 5 2 H 1S 0.06044 -0.04690 -0.06002 0.05917 0.39830 6 3 C 1S 0.00547 0.00900 -0.00687 -0.27191 -0.03594 7 1PX -0.07215 0.08595 0.09133 0.57617 0.04515 8 1PY -0.11047 0.16843 0.21587 0.02103 -0.35078 9 1PZ 0.41749 -0.41353 -0.49340 0.12115 -0.20100 10 4 H 1S 0.06044 0.04690 -0.06004 -0.05916 0.39829 11 5 C 1S -0.02267 0.02394 0.03299 -0.00371 -0.08196 12 1PX 0.07044 -0.07660 0.10618 0.13604 -0.01765 13 1PY -0.23440 0.23088 -0.13183 -0.00093 -0.29754 14 1PZ -0.49397 0.48079 -0.41002 0.03062 0.09024 15 6 H 1S 0.01038 -0.00732 -0.01032 0.21663 0.08773 16 7 H 1S 0.00854 0.00157 0.00259 -0.09531 -0.25136 17 8 C 1S -0.02266 -0.02394 0.03299 0.00371 -0.08197 18 1PX -0.07047 -0.07662 -0.10619 0.13604 0.01766 19 1PY -0.23441 -0.23089 -0.13183 0.00092 -0.29755 20 1PZ 0.49398 0.48079 0.41000 0.03063 -0.09024 21 9 H 1S 0.00854 -0.00157 0.00259 0.09531 -0.25136 22 10 H 1S 0.01037 0.00732 -0.01031 -0.21663 0.08774 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24537 -0.39068 -0.26644 0.04284 -0.23154 2 1PX 0.04790 0.15173 0.17596 0.22245 0.20482 3 1PY 0.29864 0.22538 0.14661 -0.12028 0.03949 4 1PZ -0.07850 -0.03271 -0.04448 0.08806 0.00839 5 2 H 1S -0.43707 0.15028 0.10881 0.14940 0.18296 6 3 C 1S -0.24538 0.39078 -0.26630 -0.04278 -0.23153 7 1PX 0.04790 0.15179 -0.17591 0.22250 -0.20474 8 1PY -0.29864 -0.22542 0.14654 0.12027 0.03954 9 1PZ -0.07852 -0.03271 0.04447 0.08807 -0.00837 10 4 H 1S 0.43708 -0.15034 0.10875 -0.14944 0.18289 11 5 C 1S -0.07960 0.19036 0.09234 0.17748 0.40776 12 1PX -0.08003 0.22649 0.44257 -0.37063 -0.11918 13 1PY 0.18241 0.36109 0.12672 0.07862 0.09131 14 1PZ -0.10758 -0.11583 0.04464 -0.10370 -0.05612 15 6 H 1S -0.04516 0.02359 0.34986 -0.45967 -0.39287 16 7 H 1S 0.30246 0.13373 -0.13421 0.08331 -0.15212 17 8 C 1S 0.07960 -0.19041 0.09229 -0.17761 0.40771 18 1PX -0.08003 0.22664 -0.44248 -0.37067 0.11907 19 1PY -0.18241 -0.36113 0.12661 -0.07862 0.09127 20 1PZ -0.10758 -0.11582 -0.04469 -0.10372 0.05608 21 9 H 1S -0.30247 -0.13367 -0.13425 -0.08324 -0.15216 22 10 H 1S 0.04516 -0.02369 0.34984 0.45979 -0.39274 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.17964 -0.01339 2 1PX 0.11284 -0.02082 3 1PY -0.15708 -0.28349 4 1PZ 0.10919 0.08043 5 2 H 1S 0.27995 0.20748 6 3 C 1S -0.17963 0.01340 7 1PX -0.11285 -0.02082 8 1PY -0.15709 0.28348 9 1PZ -0.10921 0.08043 10 4 H 1S 0.27996 -0.20748 11 5 C 1S -0.20070 -0.37796 12 1PX -0.07868 -0.06689 13 1PY 0.30222 0.14908 14 1PZ -0.14601 -0.06861 15 6 H 1S 0.02378 0.16860 16 7 H 1S 0.42464 0.40845 17 8 C 1S -0.20070 0.37794 18 1PX 0.07870 -0.06688 19 1PY 0.30223 -0.14908 20 1PZ 0.14602 -0.06862 21 9 H 1S 0.42465 -0.40844 22 10 H 1S 0.02376 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01171 0.97877 3 1PY 0.05839 -0.02669 1.03801 4 1PZ -0.02508 0.00893 -0.03110 0.99008 5 2 H 1S 0.56275 -0.27309 0.68052 -0.32701 0.85878 6 3 C 1S 0.26147 0.46089 -0.02299 0.10641 -0.02064 7 1PX -0.46089 -0.63722 0.02242 -0.18276 0.02967 8 1PY -0.02300 -0.02242 0.09252 -0.01955 0.01339 9 1PZ -0.10641 -0.18276 0.01955 0.18135 -0.01621 10 4 H 1S -0.02064 -0.02967 0.01339 0.01621 -0.00243 11 5 C 1S 0.32541 -0.30029 -0.39603 0.09579 -0.00799 12 1PX 0.32341 -0.11392 -0.40476 -0.05716 -0.00465 13 1PY 0.38972 -0.39558 -0.19180 0.39904 -0.02167 14 1PZ -0.09248 -0.05570 0.40165 0.80018 0.01317 15 6 H 1S -0.01424 -0.00120 0.00992 -0.00282 -0.02232 16 7 H 1S 0.00429 0.01144 0.01451 -0.00338 0.08890 17 8 C 1S -0.00452 -0.01082 0.00787 -0.00457 0.03272 18 1PX 0.01840 0.02880 0.00177 0.02111 -0.04102 19 1PY 0.00052 -0.00664 -0.01066 -0.01219 0.00371 20 1PZ 0.01512 -0.00265 0.03007 -0.01008 0.07026 21 9 H 1S -0.01915 -0.02848 0.00013 -0.00391 0.00639 22 10 H 1S 0.05261 0.07810 -0.00601 0.01766 -0.01136 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01171 0.97877 8 1PY 0.05839 0.02669 1.03801 9 1PZ 0.02508 0.00892 0.03110 0.99008 10 4 H 1S 0.56275 0.27308 0.68051 0.32703 0.85878 11 5 C 1S -0.00452 0.01082 0.00787 0.00457 0.03272 12 1PX -0.01840 0.02880 -0.00177 0.02111 0.04101 13 1PY 0.00052 0.00664 -0.01066 0.01219 0.00371 14 1PZ -0.01512 -0.00266 -0.03007 -0.01008 -0.07027 15 6 H 1S 0.05262 -0.07810 -0.00601 -0.01766 -0.01136 16 7 H 1S -0.01915 0.02848 0.00013 0.00391 0.00639 17 8 C 1S 0.32541 0.30029 -0.39603 -0.09578 -0.00799 18 1PX -0.32341 -0.11392 0.40477 -0.05718 0.00465 19 1PY 0.38973 0.39559 -0.19180 -0.39904 -0.02167 20 1PZ 0.09246 -0.05572 -0.40165 0.80017 -0.01316 21 9 H 1S 0.00428 -0.01144 0.01452 0.00338 0.08890 22 10 H 1S -0.01424 0.00120 0.00992 0.00282 -0.02232 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03932 1.09647 13 1PY -0.05134 -0.04588 1.06596 14 1PZ 0.00987 0.02892 -0.02950 1.04948 15 6 H 1S 0.55679 -0.79044 0.04342 -0.17535 0.85116 16 7 H 1S 0.55356 0.27033 -0.68649 0.34011 -0.00047 17 8 C 1S -0.01063 -0.01277 0.01815 0.03159 0.00387 18 1PX 0.01277 0.00766 0.00472 0.00016 -0.00206 19 1PY 0.01815 -0.00472 0.04752 0.09508 -0.00699 20 1PZ -0.03159 0.00015 -0.09508 -0.13967 0.00999 21 9 H 1S 0.00229 0.00959 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.00387 0.00206 -0.00699 -0.00999 0.00860 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00229 1.11920 18 1PX -0.00959 0.03932 1.09647 19 1PY -0.00111 -0.05134 0.04588 1.06595 20 1PZ 0.00728 -0.00987 0.02892 0.02950 1.04948 21 9 H 1S 0.01507 0.55356 -0.27032 -0.68649 -0.34013 22 10 H 1S -0.00279 0.55679 0.79044 0.04341 0.17537 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03801 4 1PZ 0.00000 0.00000 0.00000 0.99008 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 C 1S 1.10586 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03801 9 1PZ 0.00000 0.00000 0.00000 0.99008 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09647 13 1PY 0.00000 0.00000 1.06596 14 1PZ 0.00000 0.00000 0.00000 1.04948 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09647 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04948 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 0.84623 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97877 3 1PY 1.03801 4 1PZ 0.99008 5 2 H 1S 0.85878 6 3 C 1S 1.10586 7 1PX 0.97877 8 1PY 1.03801 9 1PZ 0.99008 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09647 13 1PY 1.06596 14 1PZ 1.04948 15 6 H 1S 0.85116 16 7 H 1S 0.84623 17 8 C 1S 1.11920 18 1PX 1.09647 19 1PY 1.06595 20 1PZ 1.04948 21 9 H 1S 0.84623 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331106 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846225 0.000000 0.000000 0.000000 8 C 0.000000 4.331105 0.000000 0.000000 9 H 0.000000 0.000000 0.846226 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112722 2 H 0.141217 3 C -0.112723 4 H 0.141218 5 C -0.331106 6 H 0.148836 7 H 0.153775 8 C -0.331105 9 H 0.153774 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028496 3 C 0.028496 5 C -0.028496 8 C -0.028495 APT charges: 1 1 C -0.085392 2 H 0.149131 3 C -0.085395 4 H 0.149131 5 C -0.427410 6 H 0.195541 7 H 0.168122 8 C -0.427408 9 H 0.168123 10 H 0.195539 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063739 3 C 0.063736 5 C -0.063747 8 C -0.063745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061108587022D+01 E-N=-1.143425742226D+02 KE=-1.311233017413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034311 -1.013623 2 O -0.942002 -0.919930 3 O -0.802839 -0.789259 4 O -0.683102 -0.673557 5 O -0.614250 -0.577734 6 O -0.544832 -0.475403 7 O -0.536666 -0.498272 8 O -0.471819 -0.460821 9 O -0.434998 -0.423357 10 O -0.413388 -0.383799 11 O -0.358976 -0.340410 12 V 0.019410 -0.241468 13 V 0.063627 -0.213445 14 V 0.159982 -0.164500 15 V 0.195731 -0.190141 16 V 0.210848 -0.215703 17 V 0.214468 -0.145202 18 V 0.217525 -0.160831 19 V 0.232869 -0.178400 20 V 0.233336 -0.205620 21 V 0.235891 -0.192241 22 V 0.242631 -0.194995 Total kinetic energy from orbitals=-1.311233017413D+01 Exact polarizability: 50.209 0.000 36.615 -3.200 0.000 11.213 Approx polarizability: 30.371 0.000 29.180 -1.592 0.000 7.178 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 --- -2.9957 -1.0618 -0.4055 0.3416 0.5256 1.1903 Low frequencies --- 77.9534 281.9325 431.4606 Diagonal vibrational polarizability: 1.8273075 2.9936464 5.6218536 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 -- 77.9534 281.9325 431.4606 Red. masses -- 1.6794 2.2365 1.3828 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1996 0.7302 7.4275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 2 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 0.05 0.07 0.07 4 1 0.15 0.17 -0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 5 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 7 1 0.17 -0.17 -0.39 0.38 0.11 0.22 -0.27 0.06 0.29 8 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 9 1 -0.17 -0.17 0.39 -0.38 0.11 -0.22 -0.27 -0.06 0.29 10 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.5967 675.2431 915.3968 Red. masses -- 1.7116 1.3261 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8370 0.5685 5.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 5 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 6 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3320 973.0048 1038.7037 Red. masses -- 1.1659 1.3856 1.5463 Frc consts -- 0.6010 0.7729 0.9829 IR Inten -- 29.0266 4.7680 38.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 1 -0.20 0.19 0.54 -0.05 0.26 0.60 0.19 0.08 0.20 3 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 4 1 -0.20 -0.19 0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 0.01 0.00 0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 6 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 7 1 -0.15 0.05 0.22 0.00 0.10 0.20 0.34 0.20 0.09 8 6 0.01 0.00 0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 -0.15 -0.05 0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1537 1046.8611 1136.8542 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8640 1.2271 IR Inten -- 18.0287 134.8756 0.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 3 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 4 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 5 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 6 1 0.09 -0.18 -0.43 -0.07 0.21 0.42 0.04 -0.04 -0.01 7 1 0.09 -0.19 -0.46 -0.13 0.17 0.46 0.27 0.12 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.17 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.3727 1286.0001 1328.6465 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3505 1.1310 IR Inten -- 0.3144 0.2115 10.9139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 6 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 7 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5287 1778.4271 1789.4055 Red. masses -- 1.2724 8.4035 9.0930 Frc consts -- 1.3674 15.6597 17.1543 IR Inten -- 24.5029 2.3242 0.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.28 -0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 7 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 8 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 10 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 2721.5768 2723.6181 2746.5685 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8128 IR Inten -- 34.3807 0.0511 73.5602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 2 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 4 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 5 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 6 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 7 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6486 2784.5643 2790.6047 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3564 140.8782 74.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 5 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 6 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 7 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.90140 322.52196 390.87367 X 0.99998 0.00000 0.00660 Y 0.00000 1.00000 0.00000 Z -0.00660 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03233 0.26855 0.22159 Rotational constants (GHZ): 21.51026 5.59572 4.61720 Zero-point vibrational energy 206185.1 (Joules/Mol) 49.27942 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.16 405.64 620.77 865.56 971.52 (Kelvin) 1317.05 1345.73 1399.94 1494.46 1503.74 1506.20 1635.68 1811.95 1850.27 1911.62 1943.11 2558.76 2574.55 3915.74 3918.67 3951.69 3960.44 4006.36 4015.05 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 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 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249566D-23 -23.602815 -54.347491 Total V=0 0.330526D+13 12.519205 28.826536 Vib (Bot) 0.434054D-35 -35.362456 -81.425065 Vib (Bot) 1 0.264271D+01 0.422049 0.971804 Vib (Bot) 2 0.681246D+00 -0.166696 -0.383832 Vib (Bot) 3 0.403374D+00 -0.394292 -0.907891 Vib (Bot) 4 0.247798D+00 -0.605902 -1.395141 Vib (V=0) 0.574863D+01 0.759565 1.748962 Vib (V=0) 1 0.318959D+01 0.503735 1.159893 Vib (V=0) 2 0.134504D+01 0.128736 0.296425 Vib (V=0) 3 0.114243D+01 0.057828 0.133154 Vib (V=0) 4 0.105804D+01 0.024500 0.056414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368153D+05 4.566029 10.513670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009164 -0.000006694 -0.000006662 2 1 -0.000003498 0.000000104 -0.000001591 3 6 -0.000004941 0.000003895 0.000004877 4 1 0.000001251 -0.000001265 -0.000001935 5 6 -0.000004700 0.000004717 0.000002446 6 1 -0.000000423 0.000000319 0.000001438 7 1 0.000002337 0.000001927 0.000002807 8 6 0.000002538 -0.000001225 -0.000005142 9 1 -0.000001809 -0.000001738 0.000002305 10 1 0.000000081 -0.000000042 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009164 RMS 0.000003541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009857 RMS 0.000002499 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10953 0.11245 0.13357 0.14025 Eigenvalues --- 0.26893 0.26927 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 Angle between quadratic step and forces= 78.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071651 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R2 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R3 2.51982 0.00001 0.00000 0.00000 0.00000 2.51982 R4 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R5 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.12011 0.00000 0.00000 0.00002 0.00002 2.12013 A3 2.16682 0.00000 0.00000 -0.00002 -0.00002 2.16680 A4 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A5 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16680 A6 2.12012 0.00000 0.00000 0.00002 0.00002 2.12013 A7 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A8 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 A10 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A11 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A12 1.97709 0.00000 0.00000 -0.00002 -0.00002 1.97708 D1 0.74968 0.00000 0.00000 0.00133 0.00133 0.75101 D2 -2.37845 0.00000 0.00000 0.00135 0.00135 -2.37710 D3 -2.37838 0.00000 0.00000 0.00128 0.00128 -2.37710 D4 0.77667 0.00000 0.00000 0.00130 0.00130 0.77797 D5 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D6 -3.13203 0.00000 0.00000 -0.00001 -0.00001 -3.13203 D7 3.12890 0.00000 0.00000 0.00003 0.00003 3.12893 D8 -0.00489 0.00000 0.00000 0.00005 0.00005 -0.00484 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D11 -3.13206 0.00000 0.00000 0.00002 0.00002 -3.13203 D12 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-3.784274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3723 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4736 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1494 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3728 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1489 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4737 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2571 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4629 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2788 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4628 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.279 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 42.9536 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.2754 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.2709 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.1009 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -179.4519 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.2726 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -0.2801 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2769 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.275 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4535 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H6|LEM215|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.786032667,0.8244092535,0.0974380065|H,-5.3781 57001,0.9150558167,-0.8177055513|C,-3.8234548124,-0.2876129048,0.08987 90132|H,-3.2734348568,-0.4021159192,-0.8485680387|C,-4.9369049537,1.67 69327961,1.1115750305|H,-5.6409141941,2.4959686321,1.0971502227|H,-4.3 633672296,1.6225665257,2.0264194604|C,-3.626139333,-1.1138082843,1.117 7497791|H,-4.1575647161,-1.0355729693,2.0559976391|H,-2.9230086561,-1. 9333355866,1.0924609883||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 22|RMSD=8.290e-010|RMSF=3.541e-006|ZeroPoint=0.0785318|Thermal=0.08344 85|Dipole=-0.0012628,-0.0007123,-0.0560633|DipoleDeriv=-0.0772804,-0.0 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(THE REST OF US WILL ESCAPE TO THE STARS) 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 Tue Jan 23 09:45:32 2018.