Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\S P3815_BUTADIENE_OPT_PM62.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 -2.17348 0.27574 0.18284 H -1.63638 -0.64901 0.21846 H -3.24299 0.2727 0.21478 C -1.50379 1.45081 0.09741 H -2.03635 2.37817 0.13323 C 0.02897 1.45141 -0.05172 C 0.79547 0.11671 -0.10326 H 1.86499 0.11451 -0.07142 H 0.4991 2.26506 -0.1115 H 0.32617 -0.69744 -0.16271 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 0.9416 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -175.56 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 4.44 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 4.44 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -175.56 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) -171.62 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 8.38 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 8.38 estimate D2E/DX2 ! ! D12 D(9,6,7,10) -171.62 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 -2.173475 0.275743 0.182841 2 1 0 -1.636381 -0.649006 0.218463 3 1 0 -3.242994 0.272704 0.214780 4 6 0 -1.503787 1.450811 0.097413 5 1 0 -2.036349 2.378171 0.133225 6 6 0 0.028975 1.451415 -0.051721 7 6 0 0.795466 0.116711 -0.103265 8 1 0 1.864990 0.114514 -0.071422 9 1 0 0.499103 2.265059 -0.111499 10 1 0 0.326170 -0.697438 -0.162706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.054675 2.428092 1.070000 0.000000 6 C 2.507591 2.694101 3.488003 1.540000 2.271265 7 C 2.986932 2.569769 4.053967 2.665832 3.631708 8 H 4.049673 3.595357 5.118441 3.628065 4.515138 9 H 3.344651 3.627801 4.251968 2.172144 2.549745 10 H 2.704573 1.999811 3.717877 2.833969 3.889530 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 0.941600 2.168709 2.547960 0.000000 10 H 2.172144 0.941600 1.742287 2.967982 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423142 -0.625179 0.010115 2 1 0 -0.817218 -1.504316 0.079945 3 1 0 -2.487402 -0.714924 -0.054654 4 6 0 -0.847265 0.601559 0.003424 5 1 0 -1.455240 1.482049 0.005177 6 6 0 0.687439 0.728770 -0.006738 7 6 0 1.562469 -0.538478 -0.009261 8 1 0 2.621506 -0.455389 0.118943 9 1 0 1.092618 1.578722 -0.011414 10 1 0 1.168733 -1.386176 -0.123236 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6862749 5.8441234 4.3958236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.689348247951 -1.181417719817 0.019114760952 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 -1.544319117647 -2.842744580322 0.151074907470 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 H3 Shell 3 S 6 bf 6 - 6 -4.700509433664 -1.351011051740 -0.103281850753 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 C4 Shell 4 SP 6 bf 7 - 10 -1.601098285549 1.136782479681 0.006470081926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.750005326022 2.800667620263 0.009782995026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.299070675502 1.377175379802 -0.012732884420 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.952637818185 -1.017575219850 -0.017500982980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.953928298528 -0.860560513323 0.224769446211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.064748770071 2.983351831640 -0.021568776383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.208585047611 -2.619492825410 -0.232882574440 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 70.1472970013 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) = 0.109326482391 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0084 ********************************************************************** 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 -- -1.01543 -0.91941 -0.82190 -0.69872 -0.61931 Alpha occ. eigenvalues -- -0.54328 -0.51515 -0.47814 -0.45330 -0.41605 Alpha occ. eigenvalues -- -0.33334 Alpha virt. eigenvalues -- -0.00798 0.05489 0.14630 0.15749 0.20104 Alpha virt. eigenvalues -- 0.21444 0.22632 0.23218 0.23731 0.25327 Alpha virt. eigenvalues -- 0.27070 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01543 -0.91941 -0.82190 -0.69872 -0.61931 1 1 C 1S 0.46264 -0.40306 0.29741 -0.30406 -0.06089 2 1PX 0.09236 0.02398 -0.04526 0.07517 0.43502 3 1PY 0.13397 -0.09215 -0.12485 0.33296 -0.09237 4 1PZ -0.00050 0.00124 0.00076 -0.00423 0.01970 5 2 H 1S 0.19934 -0.12696 0.20026 -0.27660 0.18271 6 3 H 1S 0.16911 -0.19674 0.17081 -0.21620 -0.30436 7 4 C 1S 0.53569 -0.23957 -0.25432 0.37730 0.03828 8 1PX 0.02103 0.20734 -0.17062 -0.14009 0.36944 9 1PY -0.12219 0.12063 -0.22108 0.19847 -0.22777 10 1PZ 0.00004 -0.00137 0.00134 -0.00147 0.00373 11 5 H 1S 0.20013 -0.11929 -0.16989 0.33162 -0.23794 12 6 C 1S 0.41630 0.38762 -0.38745 -0.27141 0.03808 13 1PX -0.07948 0.17794 0.13440 -0.20539 -0.30221 14 1PY -0.05991 -0.05538 -0.23728 -0.13349 -0.26103 15 1PZ 0.00039 -0.00090 -0.00129 -0.00106 -0.00398 16 7 C 1S 0.29144 0.52862 0.39787 0.18145 -0.07884 17 1PX -0.08158 -0.01884 0.06520 0.07903 -0.33253 18 1PY 0.04719 0.05796 -0.18925 -0.22585 -0.11484 19 1PZ -0.00204 -0.00129 -0.00533 -0.00579 -0.03088 20 8 H 1S 0.10335 0.24556 0.21665 0.12654 -0.26205 21 9 H 1S 0.18442 0.22432 -0.29973 -0.28266 -0.22208 22 10 H 1S 0.16439 0.25637 0.30568 0.19141 0.12571 6 7 8 9 10 O O O O O Eigenvalues -- -0.54328 -0.51515 -0.47814 -0.45330 -0.41605 1 1 C 1S -0.00252 0.04194 0.02114 -0.00906 -0.00185 2 1PX 0.17015 0.40431 0.10726 0.37443 -0.07391 3 1PY 0.41996 -0.16434 0.37056 -0.16446 0.05006 4 1PZ -0.00130 0.04801 -0.02231 0.08126 0.53689 5 2 H 1S -0.20759 0.26017 -0.15863 0.28038 -0.03853 6 3 H 1S -0.15483 -0.25928 -0.10279 -0.29509 0.03179 7 4 C 1S 0.02422 0.06083 -0.05887 -0.02171 -0.00765 8 1PX -0.12020 0.10124 -0.18904 -0.44765 0.01750 9 1PY -0.43598 -0.03939 -0.35379 0.17959 -0.01922 10 1PZ 0.00774 0.03180 -0.02131 0.05623 0.63205 11 5 H 1S -0.20225 -0.02985 -0.19086 0.31710 -0.02942 12 6 C 1S 0.02058 -0.10799 -0.03551 -0.07568 0.01215 13 1PX 0.21730 -0.12882 0.15472 0.44946 -0.02230 14 1PY -0.27082 0.32816 0.42281 -0.03612 0.00970 15 1PZ 0.01536 0.03263 -0.03606 0.01315 0.45290 16 7 C 1S 0.03681 -0.03952 -0.06106 0.01688 -0.00068 17 1PX 0.12652 0.56773 -0.10404 -0.23810 -0.04973 18 1PY 0.45756 -0.08327 -0.41923 0.14592 -0.05618 19 1PZ 0.05366 0.07096 -0.07674 -0.01693 0.29610 20 8 H 1S 0.14025 0.39028 -0.15236 -0.17121 -0.01818 21 9 H 1S -0.09776 0.11024 0.33149 0.07941 0.00812 22 10 H 1S -0.31857 -0.12570 0.28053 0.01259 0.02519 11 12 13 14 15 O V V V V Eigenvalues -- -0.33334 -0.00798 0.05489 0.14630 0.15749 1 1 C 1S -0.00304 -0.00132 -0.00081 0.00786 0.03955 2 1PX 0.03202 -0.02715 0.03069 0.09283 -0.01404 3 1PY -0.01147 0.01804 -0.01637 0.04678 0.07382 4 1PZ -0.45698 0.46096 -0.52736 0.01486 -0.00676 5 2 H 1S 0.00540 0.00501 -0.00802 -0.05162 0.05317 6 3 H 1S -0.00777 -0.00554 0.00880 0.16720 -0.05734 7 4 C 1S -0.00765 -0.00821 -0.00189 0.31213 -0.05622 8 1PX -0.02621 -0.01388 -0.00030 0.57729 -0.14920 9 1PY 0.00135 -0.00265 0.00238 0.12150 0.08927 10 1PZ -0.29564 -0.30561 0.64409 -0.00809 0.00217 11 5 H 1S 0.01197 -0.00331 0.00730 -0.06717 -0.15753 12 6 C 1S -0.00298 0.00660 -0.00340 -0.41783 -0.24513 13 1PX 0.02024 -0.00830 0.00452 0.49286 -0.44269 14 1PY 0.00939 -0.00019 0.00138 0.19083 0.47467 15 1PZ 0.52655 -0.54564 -0.46576 -0.00599 0.00146 16 7 C 1S -0.00166 -0.00050 -0.00066 0.11433 0.31402 17 1PX -0.08162 -0.06432 -0.03168 -0.03855 -0.32371 18 1PY -0.05612 -0.04812 -0.02168 0.14347 0.49248 19 1PZ 0.64300 0.62303 0.29502 0.02268 0.00111 20 8 H 1S -0.01427 0.01117 0.00843 -0.12989 0.01895 21 9 H 1S 0.01613 0.00787 0.00529 0.00178 -0.01786 22 10 H 1S 0.01168 -0.00887 -0.00713 0.04228 0.02048 16 17 18 19 20 V V V V V Eigenvalues -- 0.20104 0.21444 0.22632 0.23218 0.23731 1 1 C 1S 0.16315 0.14572 -0.27602 -0.47204 -0.27396 2 1PX 0.12912 0.43571 0.06266 0.31929 -0.34269 3 1PY 0.59272 0.10489 0.02239 -0.00562 0.28665 4 1PZ -0.01648 0.02796 0.00415 0.01838 -0.02773 5 2 H 1S 0.30997 -0.28972 0.17155 0.16805 0.54920 6 3 H 1S 0.04450 0.31440 0.25641 0.60392 -0.09474 7 4 C 1S -0.23910 -0.47288 0.14158 0.09238 -0.15272 8 1PX 0.05036 0.21630 -0.04622 -0.22673 0.21702 9 1PY 0.56859 -0.07683 -0.01988 -0.06957 -0.33394 10 1PZ 0.00101 -0.00758 -0.00185 -0.00136 0.00510 11 5 H 1S -0.24854 0.52530 -0.11502 -0.12714 0.41545 12 6 C 1S 0.15078 -0.00351 -0.10373 0.04472 -0.04472 13 1PX 0.04582 -0.10286 0.04885 -0.10290 0.00802 14 1PY -0.05246 0.05941 -0.06842 -0.02308 0.05951 15 1PZ -0.00068 0.00352 0.00850 -0.00355 -0.00292 16 7 C 1S -0.08796 0.01008 -0.29405 0.10118 -0.06095 17 1PX 0.06798 -0.11740 -0.47624 0.26022 0.06398 18 1PY -0.06039 0.00888 -0.08393 0.08210 0.14290 19 1PZ 0.00102 -0.01399 -0.06240 0.03267 0.01619 20 8 H 1S 0.01313 0.10760 0.65210 -0.30843 -0.03161 21 9 H 1S -0.13268 -0.01552 0.12986 0.02663 -0.01780 22 10 H 1S 0.03029 -0.04402 -0.06463 0.07889 0.15490 21 22 V V Eigenvalues -- 0.25327 0.27070 1 1 C 1S 0.02468 0.11154 2 1PX -0.03659 0.04109 3 1PY 0.11749 -0.03401 4 1PZ -0.00627 0.00484 5 2 H 1S 0.10071 -0.15179 6 3 H 1S -0.03725 -0.03495 7 4 C 1S -0.06894 -0.02655 8 1PX 0.06188 -0.00373 9 1PY 0.07222 0.08396 10 1PZ 0.00003 0.00005 11 5 H 1S 0.01616 -0.03360 12 6 C 1S -0.36327 -0.16669 13 1PX -0.20768 -0.10925 14 1PY -0.38412 -0.25589 15 1PZ 0.00346 -0.00416 16 7 C 1S 0.24773 -0.38721 17 1PX -0.00588 0.16871 18 1PY -0.14926 0.38554 19 1PZ -0.01907 0.04762 20 8 H 1S -0.13609 0.05736 21 9 H 1S 0.64726 0.32140 22 10 H 1S -0.33830 0.64064 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12683 2 1PX -0.02859 1.11331 3 1PY -0.06462 -0.04046 1.06357 4 1PZ 0.00157 0.00221 -0.00290 1.01379 5 2 H 1S 0.56306 0.45170 -0.66478 0.04119 0.84385 6 3 H 1S 0.56517 -0.80153 -0.06940 -0.03718 -0.01185 7 4 C 1S 0.30637 0.22970 0.45863 0.00046 0.00642 8 1PX -0.19966 -0.00944 -0.27626 0.00444 0.00980 9 1PY -0.45402 -0.28380 -0.50199 0.00988 0.01405 10 1PZ 0.00254 -0.04363 0.03008 0.96216 0.00281 11 5 H 1S -0.00767 -0.00187 -0.02621 0.00224 0.08084 12 6 C 1S -0.00664 -0.02371 0.00173 -0.00161 -0.02046 13 1PX 0.01112 0.03201 0.02039 0.00132 0.02779 14 1PY 0.00835 -0.00340 0.00338 -0.00029 0.00176 15 1PZ -0.00253 -0.00298 0.00502 0.01176 -0.00079 16 7 C 1S -0.02693 -0.01805 0.00979 -0.00065 0.00515 17 1PX 0.01850 0.00433 -0.00285 0.02769 -0.02153 18 1PY 0.00659 0.00718 -0.03132 0.02140 -0.00348 19 1PZ 0.00101 0.01621 -0.01179 -0.26355 0.00293 20 8 H 1S 0.01034 0.00648 -0.00757 -0.00096 -0.00171 21 9 H 1S 0.03265 0.02253 0.03736 -0.00351 0.00859 22 10 H 1S -0.00191 0.00971 0.00448 -0.00107 0.04602 6 7 8 9 10 6 3 H 1S 0.85153 7 4 C 1S -0.01237 1.12240 8 1PX -0.00777 -0.01913 0.98094 9 1PY 0.00943 0.06429 -0.03451 1.03809 10 1PZ -0.00354 -0.00164 0.00206 -0.00229 0.98319 11 5 H 1S -0.01383 0.58555 -0.42260 0.66626 -0.00837 12 6 C 1S 0.05252 0.25067 0.46960 0.02604 0.00259 13 1PX -0.07750 -0.45975 -0.68223 -0.06738 -0.00281 14 1PY -0.01436 -0.05938 -0.09609 0.06992 -0.00074 15 1PZ 0.00151 -0.00619 -0.00954 -0.00006 0.26648 16 7 C 1S 0.00770 -0.00906 -0.02221 0.00864 0.00120 17 1PX -0.00322 0.02244 0.03825 0.00416 -0.00137 18 1PY -0.00508 -0.00340 -0.02900 0.00745 -0.00262 19 1PZ 0.00048 0.00104 0.00230 0.00050 0.00060 20 8 H 1S 0.00277 0.03843 0.05948 0.00173 -0.00272 21 9 H 1S -0.01251 -0.02191 -0.03299 0.00079 -0.00120 22 10 H 1S 0.00002 -0.01300 -0.01775 -0.00200 0.00197 11 12 13 14 15 11 5 H 1S 0.85902 12 6 C 1S -0.02943 1.13605 13 1PX 0.03524 0.01317 0.96046 14 1PY 0.01084 0.03723 0.03470 1.02041 15 1PZ 0.00189 0.00292 0.00216 0.00336 0.97034 16 7 C 1S 0.03469 0.25148 0.24429 -0.38834 -0.00047 17 1PX -0.03503 -0.27599 -0.14629 0.36423 -0.08653 18 1PY 0.04865 0.38820 0.34643 -0.47170 -0.06549 19 1PZ 0.00274 0.00048 -0.00163 -0.00776 0.95700 20 8 H 1S -0.01193 -0.02226 -0.00481 0.02371 0.00566 21 9 H 1S -0.00295 0.63294 0.32364 0.68704 0.00959 22 10 H 1S 0.00395 -0.00282 -0.01593 0.01718 -0.00529 16 17 18 19 20 16 7 C 1S 1.13750 17 1PX 0.03497 1.08614 18 1PY -0.02901 0.05984 1.05050 19 1PZ 0.00057 0.00308 0.00264 1.03247 20 8 H 1S 0.57188 0.79243 0.10401 0.08185 0.85530 21 9 H 1S -0.01519 0.01560 -0.02976 -0.00401 -0.00706 22 10 H 1S 0.61232 -0.34210 -0.69208 -0.08014 -0.00362 21 22 21 9 H 1S 0.88322 22 10 H 1S 0.05170 0.87109 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12683 2 1PX 0.00000 1.11331 3 1PY 0.00000 0.00000 1.06357 4 1PZ 0.00000 0.00000 0.00000 1.01379 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84385 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85153 7 4 C 1S 0.00000 1.12240 8 1PX 0.00000 0.00000 0.98094 9 1PY 0.00000 0.00000 0.00000 1.03809 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98319 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85902 12 6 C 1S 0.00000 1.13605 13 1PX 0.00000 0.00000 0.96046 14 1PY 0.00000 0.00000 0.00000 1.02041 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97034 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.13750 17 1PX 0.00000 1.08614 18 1PY 0.00000 0.00000 1.05050 19 1PZ 0.00000 0.00000 0.00000 1.03247 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85530 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 0.88322 22 10 H 1S 0.00000 0.87109 Gross orbital populations: 1 1 1 C 1S 1.12683 2 1PX 1.11331 3 1PY 1.06357 4 1PZ 1.01379 5 2 H 1S 0.84385 6 3 H 1S 0.85153 7 4 C 1S 1.12240 8 1PX 0.98094 9 1PY 1.03809 10 1PZ 0.98319 11 5 H 1S 0.85902 12 6 C 1S 1.13605 13 1PX 0.96046 14 1PY 1.02041 15 1PZ 0.97034 16 7 C 1S 1.13750 17 1PX 1.08614 18 1PY 1.05050 19 1PZ 1.03247 20 8 H 1S 0.85530 21 9 H 1S 0.88322 22 10 H 1S 0.87109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317504 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843846 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124615 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.087257 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.306610 0.000000 0.000000 0.000000 8 H 0.000000 0.855304 0.000000 0.000000 9 H 0.000000 0.000000 0.883218 0.000000 10 H 0.000000 0.000000 0.000000 0.871090 Mulliken charges: 1 1 C -0.317504 2 H 0.156154 3 H 0.148465 4 C -0.124615 5 H 0.140979 6 C -0.087257 7 C -0.306610 8 H 0.144696 9 H 0.116782 10 H 0.128910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012885 4 C 0.016364 6 C 0.029525 7 C -0.033004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1270 Y= 0.1269 Z= 0.0103 Tot= 0.1798 N-N= 7.014729700127D+01 E-N=-1.133715783063D+02 KE=-1.307629537117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015432 -0.998468 2 O -0.919409 -0.906300 3 O -0.821904 -0.811512 4 O -0.698722 -0.689643 5 O -0.619308 -0.580458 6 O -0.543276 -0.486895 7 O -0.515152 -0.486045 8 O -0.478137 -0.437582 9 O -0.453302 -0.430604 10 O -0.416054 -0.386114 11 O -0.333337 -0.324526 12 V -0.007976 -0.258176 13 V 0.054894 -0.216591 14 V 0.146304 -0.181146 15 V 0.157486 -0.159590 16 V 0.201040 -0.142718 17 V 0.214435 -0.204151 18 V 0.226319 -0.206949 19 V 0.232177 -0.200120 20 V 0.237310 -0.185202 21 V 0.253275 -0.185454 22 V 0.270700 -0.171735 Total kinetic energy from orbitals=-1.307629537117D+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 0.014616984 0.031235451 -0.001657972 2 1 -0.004496624 -0.008376837 -0.001042765 3 1 -0.004345022 -0.006534364 0.002340293 4 6 0.043287647 -0.034631234 -0.006369177 5 1 0.004218512 0.009352377 -0.002052186 6 6 -0.008771731 -0.186149632 0.006128823 7 6 -0.045308269 0.189539421 0.008786814 8 1 -0.000818535 0.004367724 -0.002615415 9 1 0.035591707 0.062687686 -0.001925286 10 1 -0.033974668 -0.061490592 -0.001593130 ------------------------------------------------------------------- Cartesian Forces: Max 0.189539421 RMS 0.054024662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154785678 RMS 0.033933412 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 0.00237 0.00237 0.00237 0.01463 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-8.96436977D-02 EMin= 2.36824016D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.05919166 RMS(Int)= 0.01094191 Iteration 2 RMS(Cart)= 0.01473687 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00495 0.00000 0.00682 0.00682 2.02882 R2 2.02201 0.00443 0.00000 0.00610 0.00610 2.02811 R3 2.56096 -0.01703 0.00000 -0.01723 -0.01723 2.54373 R4 2.02201 0.00594 0.00000 0.00818 0.00818 2.03019 R5 2.91018 -0.05388 0.00000 -0.09146 -0.09146 2.81872 R6 2.91018 -0.15479 0.00000 -0.26276 -0.26276 2.64742 R7 1.77937 0.07206 0.00000 0.06685 0.06685 1.84622 R8 2.02201 -0.00090 0.00000 -0.00125 -0.00125 2.02076 R9 1.77937 0.07020 0.00000 0.06512 0.06512 1.84449 A1 2.09241 -0.00988 0.00000 -0.02517 -0.02517 2.06724 A2 2.09836 0.00634 0.00000 0.01615 0.01615 2.11451 A3 2.09241 0.00354 0.00000 0.00902 0.00902 2.10143 A4 2.09836 0.00213 0.00000 0.00862 0.00862 2.10697 A5 2.09241 0.01290 0.00000 0.02651 0.02651 2.11893 A6 2.09241 -0.01503 0.00000 -0.03513 -0.03513 2.05728 A7 2.09241 0.00089 0.00000 0.00183 0.00183 2.09424 A8 2.09836 -0.00111 0.00000 -0.00260 -0.00260 2.09575 A9 2.09241 0.00022 0.00000 0.00077 0.00077 2.09318 A10 2.09241 -0.00643 0.00000 -0.01640 -0.01640 2.07601 A11 2.09836 0.00435 0.00000 0.01108 0.01107 2.10943 A12 2.09241 0.00209 0.00000 0.00532 0.00532 2.09774 D1 -3.06410 -0.00124 0.00000 -0.00666 -0.00664 -3.07074 D2 0.07749 -0.00163 0.00000 -0.00900 -0.00902 0.06848 D3 0.07749 -0.00142 0.00000 -0.00765 -0.00764 0.06985 D4 -3.06410 -0.00181 0.00000 -0.01000 -0.01002 -3.07412 D5 0.00000 0.00057 0.00000 0.00381 0.00379 0.00379 D6 3.14159 0.00010 0.00000 0.00056 0.00054 -3.14105 D7 3.14159 0.00019 0.00000 0.00147 0.00148 -3.14011 D8 0.00000 -0.00028 0.00000 -0.00178 -0.00177 -0.00177 D9 -2.99533 -0.00271 0.00000 -0.01877 -0.01877 -3.01411 D10 0.14626 -0.00242 0.00000 -0.01675 -0.01676 0.12950 D11 0.14626 -0.00225 0.00000 -0.01553 -0.01553 0.13073 D12 -2.99533 -0.00195 0.00000 -0.01351 -0.01351 -3.00884 Item Value Threshold Converged? Maximum Force 0.154786 0.000450 NO RMS Force 0.033933 0.000300 NO Maximum Displacement 0.166528 0.001800 NO RMS Displacement 0.072173 0.001200 NO Predicted change in Energy=-4.298761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149034 0.259118 0.178901 2 1 0 -1.653432 -0.692632 0.213254 3 1 0 -3.221415 0.278699 0.216834 4 6 0 -1.449421 1.405780 0.091472 5 1 0 -1.948226 2.356775 0.122793 6 6 0 0.035609 1.401499 -0.048313 7 6 0 0.731042 0.186261 -0.095612 8 1 0 1.800124 0.200676 -0.076994 9 1 0 0.524066 2.245371 -0.109707 10 1 0 0.252405 -0.662864 -0.146519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073607 0.000000 3 H 1.073230 1.844470 0.000000 4 C 1.346082 2.111820 2.103804 0.000000 5 H 2.107994 3.064959 2.438905 1.074328 0.000000 6 C 2.475747 2.703083 3.455313 1.491600 2.208491 7 C 2.894047 2.559994 3.965866 2.505324 3.455042 8 H 3.957871 3.579007 5.030733 3.469898 4.328834 9 H 3.342748 3.671194 4.243002 2.154075 2.485699 10 H 2.592848 1.939726 3.617457 2.689264 3.746135 6 7 8 9 10 6 C 0.000000 7 C 1.400952 0.000000 8 H 2.134551 1.069340 0.000000 9 H 0.976976 2.069535 2.410429 0.000000 10 H 2.078037 0.976062 1.773687 2.921128 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432223 -0.559236 0.009545 2 1 0 -0.913157 -1.496844 0.073522 3 1 0 -2.503849 -0.571088 -0.047895 4 6 0 -0.762488 0.608384 0.002108 5 1 0 -1.290538 1.543982 0.003241 6 6 0 0.728538 0.649163 -0.004902 7 6 0 1.461731 -0.544605 -0.008426 8 1 0 2.524039 -0.499874 0.105554 9 1 0 1.194861 1.507651 -0.009791 10 1 0 1.015292 -1.406069 -0.114583 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1768475 6.2107825 4.6943672 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 71.1433723232 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.000071 -0.000102 0.023970 Ang= -2.75 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) = 0.666331865369E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0051 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 0.005379935 0.018937624 -0.000525920 2 1 -0.004321433 -0.006345720 -0.001025870 3 1 -0.003313529 -0.005462992 0.002085860 4 6 0.014706781 -0.016484770 -0.003737192 5 1 0.000244610 0.007996998 -0.001579183 6 6 -0.012565646 -0.100801515 0.004338683 7 6 -0.010237726 0.104079385 0.003998822 8 1 0.005249470 -0.003574386 -0.002928133 9 1 0.025400917 0.054168176 -0.000537763 10 1 -0.020543378 -0.052512800 -0.000089304 ------------------------------------------------------------------- Cartesian Forces: Max 0.104079385 RMS 0.031177313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059521791 RMS 0.017998986 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= -4.27D-02 DEPred=-4.30D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0671D-01 Trust test= 9.93D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15344 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16129 0.20764 0.22028 Eigenvalues --- 0.28318 0.35629 0.37212 0.37230 0.37230 Eigenvalues --- 0.40055 0.53106 0.57328 0.59673 RFO step: Lambda=-1.37370017D-02 EMin= 2.36701562D-03 Quartic linear search produced a step of 0.48270. Iteration 1 RMS(Cart)= 0.10043382 RMS(Int)= 0.00464378 Iteration 2 RMS(Cart)= 0.00497034 RMS(Int)= 0.00003993 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00003354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 0.00360 0.00329 0.00779 0.01108 2.03990 R2 2.02811 0.00328 0.00295 0.00722 0.01016 2.03827 R3 2.54373 -0.00487 -0.00832 -0.00006 -0.00838 2.53534 R4 2.03019 0.00692 0.00395 0.01929 0.02323 2.05342 R5 2.81872 -0.01309 -0.04415 0.02622 -0.01793 2.80078 R6 2.64742 -0.05434 -0.12683 -0.00717 -0.13400 2.51342 R7 1.84622 0.05952 0.03227 0.09557 0.12784 1.97406 R8 2.02076 0.00515 -0.00060 0.02075 0.02015 2.04091 R9 1.84449 0.05576 0.03144 0.08773 0.11917 1.96366 A1 2.06724 -0.00832 -0.01215 -0.03603 -0.04819 2.01905 A2 2.11451 0.00525 0.00780 0.02231 0.03011 2.14462 A3 2.10143 0.00308 0.00435 0.01372 0.01808 2.11951 A4 2.10697 -0.00278 0.00416 -0.02346 -0.01931 2.08767 A5 2.11893 0.01384 0.01280 0.05708 0.06987 2.18880 A6 2.05728 -0.01106 -0.01696 -0.03362 -0.05058 2.00671 A7 2.09424 0.01092 0.00088 0.06680 0.06768 2.16192 A8 2.09575 -0.01043 -0.00126 -0.07321 -0.07448 2.02128 A9 2.09318 -0.00049 0.00037 0.00643 0.00680 2.09998 A10 2.07601 0.00026 -0.00792 0.02478 0.01687 2.09288 A11 2.10943 0.00712 0.00535 0.04523 0.05057 2.16000 A12 2.09774 -0.00739 0.00257 -0.07001 -0.06744 2.03030 D1 -3.07074 -0.00117 -0.00321 -0.01329 -0.01648 -3.08722 D2 0.06848 -0.00148 -0.00435 -0.01465 -0.01902 0.04946 D3 0.06985 -0.00130 -0.00369 -0.01361 -0.01729 0.05257 D4 -3.07412 -0.00161 -0.00483 -0.01497 -0.01982 -3.09394 D5 0.00379 0.00043 0.00183 0.00000 0.00188 0.00568 D6 -3.14105 0.00016 0.00026 0.00757 0.00775 -3.13330 D7 -3.14011 0.00014 0.00072 -0.00132 -0.00052 -3.14063 D8 -0.00177 -0.00013 -0.00085 0.00625 0.00534 0.00358 D9 -3.01411 -0.00265 -0.00906 -0.04886 -0.05785 -3.07196 D10 0.12950 -0.00244 -0.00809 -0.05026 -0.05828 0.07122 D11 0.13073 -0.00236 -0.00749 -0.05626 -0.06382 0.06691 D12 -3.00884 -0.00215 -0.00652 -0.05767 -0.06425 -3.07310 Item Value Threshold Converged? Maximum Force 0.059522 0.000450 NO RMS Force 0.017999 0.000300 NO Maximum Displacement 0.309315 0.001800 NO RMS Displacement 0.100761 0.001200 NO Predicted change in Energy=-1.726742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212067 0.264071 0.177626 2 1 0 -1.817114 -0.740172 0.205255 3 1 0 -3.286410 0.345425 0.228267 4 6 0 -1.431360 1.351517 0.088333 5 1 0 -1.882118 2.339859 0.115646 6 6 0 0.044832 1.340383 -0.043537 7 6 0 0.776029 0.230576 -0.095403 8 1 0 1.853550 0.296520 -0.127163 9 1 0 0.504084 2.277309 -0.093552 10 1 0 0.372291 -0.726805 -0.109363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079470 0.000000 3 H 1.078608 1.826987 0.000000 4 C 1.341646 2.130174 2.114950 0.000000 5 H 2.102761 3.082020 2.441820 1.086623 0.000000 6 C 2.510169 2.803114 3.487261 1.482111 2.176563 7 C 3.000730 2.785163 4.076930 2.482505 3.399906 8 H 4.077154 3.828708 5.152466 3.456890 4.264904 9 H 3.391775 3.818696 4.266566 2.153164 2.396171 10 H 2.782643 2.211936 3.827501 2.758924 3.812797 6 7 8 9 10 6 C 0.000000 7 C 1.330042 0.000000 8 H 2.090001 1.080004 0.000000 9 H 1.044626 2.064721 2.397021 0.000000 10 H 2.093999 1.039123 1.800455 3.007045 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509138 -0.510130 0.005843 2 1 0 -1.111234 -1.512418 0.054287 3 1 0 -2.584329 -0.435565 -0.036600 4 6 0 -0.731091 0.582857 -0.000041 5 1 0 -1.189278 1.568155 0.001143 6 6 0 0.751019 0.581919 -0.002399 7 6 0 1.491544 -0.522900 -0.005154 8 1 0 2.567240 -0.450433 0.058374 9 1 0 1.206449 1.522035 0.000676 10 1 0 1.097147 -1.482252 -0.067374 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8197177 5.8802506 4.5862979 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 70.8847572541 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000398 0.000356 0.010594 Ang= 1.22 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) = 0.499865496323E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0038 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 0.007698864 0.008616885 -0.000597664 2 1 -0.002285375 -0.000997951 -0.001085923 3 1 -0.000813071 -0.002763139 0.001393026 4 6 0.002994244 -0.007102016 -0.001558192 5 1 0.000174246 0.003839381 -0.001272357 6 6 -0.026235943 -0.012687178 0.003772152 7 6 0.012160886 0.012276177 -0.000404976 8 1 0.002855313 -0.004496790 -0.001879204 9 1 0.008653146 0.024586549 0.000408874 10 1 -0.005202308 -0.021271918 0.001224265 ------------------------------------------------------------------- Cartesian Forces: Max 0.026235943 RMS 0.009281732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025836319 RMS 0.007075912 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= -1.66D-02 DEPred=-1.73D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 8.4853D-01 9.2640D-01 Trust test= 9.64D-01 RLast= 3.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00241 0.01510 Eigenvalues --- 0.02679 0.02681 0.14436 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16110 0.21636 0.22091 Eigenvalues --- 0.29105 0.35014 0.37213 0.37230 0.37242 Eigenvalues --- 0.39598 0.54247 0.59544 0.70470 RFO step: Lambda=-4.57348251D-03 EMin= 2.36821249D-03 Quartic linear search produced a step of 0.23792. Iteration 1 RMS(Cart)= 0.07310076 RMS(Int)= 0.00503690 Iteration 2 RMS(Cart)= 0.00533165 RMS(Int)= 0.00013940 Iteration 3 RMS(Cart)= 0.00002248 RMS(Int)= 0.00013741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03990 0.00006 0.00264 -0.00047 0.00216 2.04206 R2 2.03827 0.00067 0.00242 0.00142 0.00384 2.04211 R3 2.53534 -0.00663 -0.00199 -0.01584 -0.01783 2.51751 R4 2.05342 0.00339 0.00553 0.00809 0.01361 2.06703 R5 2.80078 -0.00800 -0.00427 -0.04273 -0.04700 2.75378 R6 2.51342 0.01669 -0.03188 0.05014 0.01826 2.53168 R7 1.97406 0.02584 0.03042 0.04205 0.07247 2.04652 R8 2.04091 0.00263 0.00479 0.00474 0.00953 2.05044 R9 1.96366 0.02160 0.02835 0.03488 0.06323 2.02689 A1 2.01905 -0.00360 -0.01146 -0.01974 -0.03120 1.98785 A2 2.14462 0.00133 0.00716 0.00588 0.01305 2.15766 A3 2.11951 0.00227 0.00430 0.01385 0.01815 2.13767 A4 2.08767 0.00235 -0.00459 0.01958 0.01498 2.10265 A5 2.18880 -0.00086 0.01662 -0.01270 0.00392 2.19272 A6 2.00671 -0.00149 -0.01203 -0.00687 -0.01890 1.98780 A7 2.16192 0.00148 0.01610 -0.00343 0.01245 2.17437 A8 2.02128 -0.00386 -0.01772 -0.01332 -0.03125 1.99003 A9 2.09998 0.00238 0.00162 0.01684 0.01822 2.11820 A10 2.09288 0.00418 0.00401 0.02474 0.02871 2.12159 A11 2.16000 0.00126 0.01203 0.00118 0.01317 2.17317 A12 2.03030 -0.00544 -0.01604 -0.02594 -0.04203 1.98827 D1 -3.08722 -0.00105 -0.00392 -0.03201 -0.03593 -3.12315 D2 0.04946 -0.00109 -0.00452 -0.03189 -0.03642 0.01304 D3 0.05257 -0.00104 -0.00411 -0.03128 -0.03539 0.01718 D4 -3.09394 -0.00108 -0.00472 -0.03116 -0.03588 -3.12981 D5 0.00568 0.00018 0.00045 0.02211 0.02230 0.02798 D6 -3.13330 -0.00007 0.00184 -0.01877 -0.01668 3.13320 D7 -3.14063 0.00015 -0.00012 0.02229 0.02192 -3.11870 D8 0.00358 -0.00010 0.00127 -0.01859 -0.01706 -0.01348 D9 -3.07196 -0.00160 -0.01376 -0.18040 -0.19439 3.01684 D10 0.07122 -0.00147 -0.01387 -0.16215 -0.17625 -0.10503 D11 0.06691 -0.00135 -0.01518 -0.13781 -0.15276 -0.08585 D12 -3.07310 -0.00122 -0.01529 -0.11956 -0.13462 3.07547 Item Value Threshold Converged? Maximum Force 0.025836 0.000450 NO RMS Force 0.007076 0.000300 NO Maximum Displacement 0.258805 0.001800 NO RMS Displacement 0.073512 0.001200 NO Predicted change in Energy=-3.385713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206125 0.272148 0.156438 2 1 0 -1.829777 -0.740812 0.155613 3 1 0 -3.282931 0.339003 0.218090 4 6 0 -1.425147 1.349352 0.089447 5 1 0 -1.860670 2.352497 0.111292 6 6 0 0.028704 1.339131 -0.009354 7 6 0 0.778486 0.230956 -0.077061 8 1 0 1.846239 0.278297 -0.264116 9 1 0 0.474010 2.324983 -0.060650 10 1 0 0.398929 -0.766872 0.026410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080614 0.000000 3 H 1.080639 1.811507 0.000000 4 C 1.332210 2.129997 2.118659 0.000000 5 H 2.109319 3.093780 2.467466 1.093827 0.000000 6 C 2.482015 2.794159 3.466830 1.457240 2.147370 7 C 2.994014 2.793118 4.073560 2.476799 3.391395 8 H 4.074133 3.837689 5.152145 3.460366 4.264319 9 H 3.382954 3.841002 4.258687 2.140369 2.341165 10 H 2.807628 2.232600 3.849128 2.794572 3.852721 6 7 8 9 10 6 C 0.000000 7 C 1.339705 0.000000 8 H 2.119837 1.085048 0.000000 9 H 1.082974 2.116110 2.472516 0.000000 10 H 2.138597 1.072582 1.808727 3.093992 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497782 -0.511462 -0.005052 2 1 0 -1.109715 -1.519757 0.016635 3 1 0 -2.576843 -0.458142 -0.028830 4 6 0 -0.727705 0.575623 -0.001732 5 1 0 -1.176302 1.573214 -0.007250 6 6 0 0.729410 0.583798 0.015448 7 6 0 1.496227 -0.514632 -0.000504 8 1 0 2.574785 -0.452831 -0.101609 9 1 0 1.164818 1.575353 0.007018 10 1 0 1.122358 -1.517803 0.065079 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6668045 5.9324691 4.6109189 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 70.8325566112 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000043 0.000029 -0.002958 Ang= 0.34 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) = 0.476800876061E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.003140380 -0.002914587 0.000267484 2 1 -0.000783418 -0.000378634 -0.000256100 3 1 -0.000205504 -0.001166397 0.000096075 4 6 -0.005011045 0.004286769 0.003989982 5 1 -0.001466018 0.000871650 -0.000511751 6 6 0.005604873 -0.009797558 -0.002838635 7 6 0.003386142 0.009066615 -0.001522072 8 1 -0.001048382 -0.001519186 0.003198189 9 1 0.004121722 0.004403619 -0.001263827 10 1 -0.001457990 -0.002852292 -0.001159345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797558 RMS 0.003549226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010829709 RMS 0.002804651 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.31D-03 DEPred=-3.39D-03 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.4270D+00 1.1052D+00 Trust test= 6.81D-01 RLast= 3.68D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00239 0.00429 0.01531 Eigenvalues --- 0.02662 0.02685 0.12125 0.15999 0.16000 Eigenvalues --- 0.16049 0.16094 0.16394 0.21182 0.22146 Eigenvalues --- 0.29678 0.33895 0.37223 0.37231 0.37323 Eigenvalues --- 0.38102 0.55856 0.59629 0.67928 RFO step: Lambda=-3.16607501D-03 EMin= 2.36419988D-03 Quartic linear search produced a step of -0.18527. Iteration 1 RMS(Cart)= 0.08032376 RMS(Int)= 0.04074303 Iteration 2 RMS(Cart)= 0.04482829 RMS(Int)= 0.00357114 Iteration 3 RMS(Cart)= 0.00299640 RMS(Int)= 0.00190563 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00190562 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04206 0.00008 -0.00040 0.00283 0.00243 2.04449 R2 2.04211 0.00014 -0.00071 0.00450 0.00379 2.04590 R3 2.51751 0.00603 0.00330 -0.00805 -0.00474 2.51277 R4 2.06703 0.00137 -0.00252 0.01722 0.01469 2.08173 R5 2.75378 0.01083 0.00871 -0.01444 -0.00573 2.74805 R6 2.53168 -0.00342 -0.00338 -0.00379 -0.00717 2.52450 R7 2.04652 0.00576 -0.01343 0.08414 0.07072 2.11724 R8 2.05044 -0.00165 -0.00177 0.00595 0.00418 2.05462 R9 2.02689 0.00306 -0.01171 0.07101 0.05930 2.08618 A1 1.98785 -0.00138 0.00578 -0.03894 -0.03316 1.95469 A2 2.15766 0.00035 -0.00242 0.01553 0.01311 2.17077 A3 2.13767 0.00103 -0.00336 0.02341 0.02004 2.15771 A4 2.10265 -0.00103 -0.00278 0.00801 0.00519 2.10784 A5 2.19272 0.00009 -0.00073 0.00717 0.00640 2.19912 A6 1.98780 0.00095 0.00350 -0.01510 -0.01164 1.97617 A7 2.17437 0.00204 -0.00231 0.02365 0.01737 2.19174 A8 1.99003 0.00109 0.00579 -0.02288 -0.02105 1.96898 A9 2.11820 -0.00309 -0.00338 0.00435 -0.00309 2.11512 A10 2.12159 0.00231 -0.00532 0.04085 0.03071 2.15230 A11 2.17317 -0.00131 -0.00244 0.00842 0.00116 2.17434 A12 1.98827 -0.00099 0.00779 -0.04631 -0.04341 1.94487 D1 -3.12315 -0.00046 0.00666 -0.04843 -0.04181 3.11822 D2 0.01304 -0.00007 0.00675 -0.03036 -0.02358 -0.01054 D3 0.01718 -0.00025 0.00656 -0.04176 -0.03524 -0.01806 D4 -3.12981 0.00014 0.00665 -0.02369 -0.01701 3.13636 D5 0.02798 -0.00070 -0.00413 -0.08443 -0.08802 -0.06004 D6 3.13320 0.00038 0.00309 0.07519 0.07782 -3.07216 D7 -3.11870 -0.00034 -0.00406 -0.06733 -0.07093 3.09355 D8 -0.01348 0.00074 0.00316 0.09229 0.09491 0.08143 D9 3.01684 0.00316 0.03601 0.40349 0.43943 -2.82692 D10 -0.10503 0.00187 0.03265 0.20870 0.24192 0.13690 D11 -0.08585 0.00190 0.02830 0.23322 0.26095 0.17511 D12 3.07547 0.00061 0.02494 0.03843 0.06344 3.13892 Item Value Threshold Converged? Maximum Force 0.010830 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.507055 0.001800 NO RMS Displacement 0.120589 0.001200 NO Predicted change in Energy=-2.181144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208412 0.276634 0.185116 2 1 0 -1.857182 -0.745545 0.137235 3 1 0 -3.280137 0.330839 0.328590 4 6 0 -1.425086 1.345549 0.075925 5 1 0 -1.849672 2.361413 0.111636 6 6 0 0.016982 1.332966 -0.111156 7 6 0 0.787785 0.242184 -0.137777 8 1 0 1.865406 0.268797 0.004206 9 1 0 0.464920 2.359900 -0.104269 10 1 0 0.407113 -0.794054 -0.143397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.082644 1.794442 0.000000 4 C 1.329700 2.136152 2.129482 0.000000 5 H 2.116695 3.107073 2.493297 1.101602 0.000000 6 C 2.481127 2.809697 3.473994 1.454207 2.142834 7 C 3.013742 2.836739 4.095528 2.481910 3.392568 8 H 4.077840 3.860602 5.156131 3.462929 4.265254 9 H 3.401536 3.885135 4.281344 2.152556 2.324641 10 H 2.845218 2.282135 3.883809 2.825413 3.887813 6 7 8 9 10 6 C 0.000000 7 C 1.335908 0.000000 8 H 2.135986 1.087260 0.000000 9 H 1.120397 2.142448 2.519095 0.000000 10 H 2.162743 1.103961 1.810540 3.154726 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504888 -0.506617 0.011403 2 1 0 -1.138903 -1.524108 -0.024274 3 1 0 -2.586091 -0.465693 0.049396 4 6 0 -0.726970 0.571758 0.004017 5 1 0 -1.164677 1.582540 0.020193 6 6 0 0.726566 0.576888 -0.039821 7 6 0 1.508744 -0.505796 -0.014396 8 1 0 2.566731 -0.472523 0.233980 9 1 0 1.159788 1.607485 0.034183 10 1 0 1.142438 -1.545101 -0.080697 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6616716 5.8777366 4.5831277 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 70.6591745812 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000023 0.000116 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) = 0.502502197508E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0038 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 -0.006178279 -0.007104475 0.000649029 2 1 0.000986005 0.000684736 0.000107430 3 1 0.000951381 0.001035588 0.000284923 4 6 -0.007187788 0.008576124 -0.008060142 5 1 -0.000921592 -0.002789864 0.001080347 6 6 0.014796399 0.007112317 0.007713661 7 6 0.000115901 -0.008477946 0.010750674 8 1 -0.002679794 0.001269812 -0.009207917 9 1 -0.001906808 -0.012102290 -0.001754257 10 1 0.002024576 0.011795997 -0.001563747 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796399 RMS 0.006328481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011865853 RMS 0.004628412 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.57D-03 DEPred=-2.18D-03 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.08D-01 DXMaxT set to 5.53D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72333. Iteration 1 RMS(Cart)= 0.07053210 RMS(Int)= 0.01825012 Iteration 2 RMS(Cart)= 0.01933105 RMS(Int)= 0.00071892 Iteration 3 RMS(Cart)= 0.00061501 RMS(Int)= 0.00037878 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00037878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 -0.00033 -0.00176 0.00000 -0.00176 2.04274 R2 2.04590 -0.00085 -0.00274 0.00000 -0.00274 2.04316 R3 2.51277 0.00691 0.00343 0.00000 0.00343 2.51620 R4 2.08173 -0.00218 -0.01063 0.00000 -0.01063 2.07110 R5 2.74805 0.01149 0.00415 0.00000 0.00415 2.75220 R6 2.52450 -0.00406 0.00519 0.00000 0.00519 2.52969 R7 2.11724 -0.01187 -0.05115 0.00000 -0.05115 2.06609 R8 2.05462 -0.00383 -0.00302 0.00000 -0.00302 2.05160 R9 2.08618 -0.01176 -0.04289 0.00000 -0.04289 2.04329 A1 1.95469 0.00151 0.02399 0.00000 0.02399 1.97868 A2 2.17077 -0.00081 -0.00948 0.00000 -0.00948 2.16129 A3 2.15771 -0.00070 -0.01450 0.00000 -0.01450 2.14321 A4 2.10784 -0.00162 -0.00375 0.00000 -0.00374 2.10409 A5 2.19912 -0.00103 -0.00463 0.00000 -0.00462 2.19450 A6 1.97617 0.00265 0.00842 0.00000 0.00843 1.98459 A7 2.19174 0.00134 -0.01256 0.00000 -0.01176 2.17998 A8 1.96898 0.00318 0.01522 0.00000 0.01603 1.98501 A9 2.11512 -0.00402 0.00223 0.00000 0.00304 2.11816 A10 2.15230 0.00137 -0.02222 0.00000 -0.02126 2.13105 A11 2.17434 -0.00235 -0.00084 0.00000 0.00012 2.17446 A12 1.94487 0.00212 0.03140 0.00000 0.03236 1.97722 D1 3.11822 0.00063 0.03024 0.00000 0.03025 -3.13471 D2 -0.01054 -0.00023 0.01705 0.00000 0.01705 0.00651 D3 -0.01806 0.00008 0.02549 0.00000 0.02550 0.00744 D4 3.13636 -0.00078 0.01230 0.00000 0.01230 -3.13453 D5 -0.06004 0.00231 0.06367 0.00000 0.06359 0.00355 D6 -3.07216 -0.00173 -0.05629 0.00000 -0.05623 -3.12839 D7 3.09355 0.00153 0.05131 0.00000 0.05124 -3.13839 D8 0.08143 -0.00251 -0.06865 0.00000 -0.06858 0.01285 D9 -2.82692 -0.00993 -0.31786 0.00000 -0.31790 3.13836 D10 0.13690 -0.00115 -0.17499 0.00000 -0.17506 -0.03817 D11 0.17511 -0.00504 -0.18876 0.00000 -0.18868 -0.01358 D12 3.13892 0.00374 -0.04589 0.00000 -0.04584 3.09308 Item Value Threshold Converged? Maximum Force 0.011866 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.366655 0.001800 NO RMS Displacement 0.087010 0.001200 NO Predicted change in Energy=-3.844728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208213 0.273576 0.164502 2 1 0 -1.838649 -0.742153 0.149897 3 1 0 -3.284194 0.337292 0.249266 4 6 0 -1.426032 1.348265 0.085954 5 1 0 -1.858246 2.355076 0.112227 6 6 0 0.025051 1.336969 -0.037868 7 6 0 0.780430 0.233239 -0.094247 8 1 0 1.860953 0.277905 -0.189820 9 1 0 0.471407 2.334392 -0.073625 10 1 0 0.399211 -0.775878 -0.020177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080969 0.000000 3 H 1.081194 1.806842 0.000000 4 C 1.331516 2.131710 2.121674 0.000000 5 H 2.111363 3.097520 2.474582 1.095978 0.000000 6 C 2.481779 2.798460 3.468847 1.456401 2.146132 7 C 3.000095 2.805454 4.080441 2.478756 3.392262 8 H 4.084565 3.852658 5.164190 3.467851 4.270634 9 H 3.388810 3.853757 4.265818 2.144338 2.337147 10 H 2.816757 2.244566 3.857359 2.802634 3.862190 6 7 8 9 10 6 C 0.000000 7 C 1.338655 0.000000 8 H 2.124909 1.085660 0.000000 9 H 1.093328 2.123856 2.484648 0.000000 10 H 2.145793 1.081264 1.809952 3.111566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500408 -0.509993 -0.000534 2 1 0 -1.118194 -1.521120 0.004715 3 1 0 -2.580417 -0.459778 -0.006875 4 6 0 -0.727961 0.574562 0.000051 5 1 0 -1.173472 1.575904 0.000996 6 6 0 0.728423 0.581583 -0.000015 7 6 0 1.499682 -0.512553 -0.004577 8 1 0 2.583770 -0.454213 -0.007376 9 1 0 1.163624 1.584467 0.013752 10 1 0 1.126271 -1.526854 0.025234 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6961961 5.9135957 4.5994927 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 70.7794338371 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000008 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000052 -0.000114 Ang= 0.02 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) = 0.472231063470E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.003954774 -0.004052317 0.000339152 2 1 -0.000301912 -0.000071120 -0.000133101 3 1 0.000118622 -0.000558733 0.000155008 4 6 -0.005477661 0.005450767 0.000616789 5 1 -0.001332602 -0.000153309 -0.000067850 6 6 0.008314728 -0.005394338 -0.000083988 7 6 0.002996372 0.004731472 0.002140260 8 1 -0.002254097 -0.000940962 -0.000168359 9 1 0.002321428 -0.000371408 -0.001239430 10 1 -0.000430104 0.001359948 -0.001558479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008314728 RMS 0.002865009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010990496 RMS 0.002535509 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00239 0.01505 0.02589 Eigenvalues --- 0.02646 0.02841 0.12471 0.15866 0.16000 Eigenvalues --- 0.16002 0.16059 0.16139 0.21410 0.22064 Eigenvalues --- 0.28617 0.33455 0.37088 0.37224 0.37232 Eigenvalues --- 0.38240 0.54273 0.59546 0.66692 RFO step: Lambda=-1.50046478D-03 EMin= 2.29383256D-03 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.04740021 RMS(Int)= 0.02998291 Iteration 2 RMS(Cart)= 0.02955976 RMS(Int)= 0.00439863 Iteration 3 RMS(Cart)= 0.00141590 RMS(Int)= 0.00412890 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00412890 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00412890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04274 -0.00003 0.00000 0.00057 0.00057 2.04331 R2 2.04316 -0.00014 0.00000 0.00114 0.00114 2.04430 R3 2.51620 0.00623 0.00000 0.00797 0.00797 2.52417 R4 2.07110 0.00038 0.00000 0.00761 0.00761 2.07871 R5 2.75220 0.01099 0.00000 0.03161 0.03161 2.78381 R6 2.52969 -0.00409 0.00000 -0.00732 -0.00732 2.52237 R7 2.06609 0.00065 0.00002 0.03234 0.03236 2.09845 R8 2.05160 -0.00227 0.00000 -0.00421 -0.00421 2.04739 R9 2.04329 -0.00122 0.00001 0.02377 0.02379 2.06708 A1 1.97868 -0.00058 -0.00001 -0.01860 -0.01861 1.96007 A2 2.16129 0.00003 0.00000 0.00559 0.00559 2.16688 A3 2.14321 0.00055 0.00000 0.01302 0.01302 2.15623 A4 2.10409 -0.00120 0.00000 -0.00260 -0.00262 2.10147 A5 2.19450 -0.00024 0.00000 -0.00170 -0.00171 2.19279 A6 1.98459 0.00144 0.00000 0.00430 0.00429 1.98888 A7 2.17998 0.00147 0.00000 0.01248 0.01192 2.19190 A8 1.98501 0.00170 0.00000 0.00456 0.00398 1.98899 A9 2.11816 -0.00316 0.00000 -0.01652 -0.01707 2.10108 A10 2.13105 0.00167 0.00001 0.03024 0.01684 2.14789 A11 2.17446 -0.00156 0.00000 -0.00587 -0.01928 2.15518 A12 1.97722 -0.00006 -0.00001 -0.01557 -0.02946 1.94776 D1 -3.13471 -0.00016 -0.00001 -0.02674 -0.02674 3.12173 D2 0.00651 -0.00011 -0.00001 -0.01588 -0.01589 -0.00938 D3 0.00744 -0.00016 -0.00001 -0.02350 -0.02350 -0.01607 D4 -3.13453 -0.00011 0.00000 -0.01264 -0.01265 3.13601 D5 0.00355 0.00017 -0.00002 0.02419 0.02435 0.02790 D6 -3.12839 -0.00024 0.00002 -0.03804 -0.03822 3.11657 D7 -3.13839 0.00021 -0.00002 0.03441 0.03459 -3.10380 D8 0.01285 -0.00020 0.00002 -0.02782 -0.02798 -0.01513 D9 3.13836 -0.00056 0.00010 -0.05107 -0.04926 3.08910 D10 -0.03817 0.00108 0.00006 0.28042 0.27916 0.24099 D11 -0.01358 -0.00009 0.00006 0.01577 0.01715 0.00358 D12 3.09308 0.00154 0.00001 0.34726 0.34557 -2.84454 Item Value Threshold Converged? Maximum Force 0.010990 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.333165 0.001800 NO RMS Displacement 0.074354 0.001200 NO Predicted change in Energy=-8.976332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221568 0.274493 0.189536 2 1 0 -1.858147 -0.743700 0.208515 3 1 0 -3.299949 0.326851 0.257624 4 6 0 -1.435273 1.349626 0.089453 5 1 0 -1.872871 2.358325 0.057057 6 6 0 0.035089 1.332417 0.000869 7 6 0 0.799073 0.238158 -0.022775 8 1 0 1.876021 0.271474 -0.136338 9 1 0 0.492529 2.339096 -0.101351 10 1 0 0.406813 -0.768057 -0.196480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081273 0.000000 3 H 1.081796 1.796465 0.000000 4 C 1.335735 2.138928 2.133393 0.000000 5 H 2.116955 3.105756 2.490716 1.100007 0.000000 6 C 2.499460 2.817396 3.492787 1.473128 2.167015 7 C 3.028311 2.842246 4.109559 2.498051 3.411857 8 H 4.110528 3.885037 5.191237 3.489708 4.294943 9 H 3.422503 3.889130 4.308234 2.175288 2.370776 10 H 2.853823 2.301013 3.891673 2.821280 3.877564 6 7 8 9 10 6 C 0.000000 7 C 1.334779 0.000000 8 H 2.129191 1.083431 0.000000 9 H 1.110452 2.124638 2.488038 0.000000 10 H 2.142222 1.093851 1.800781 3.109790 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515662 -0.507303 0.010683 2 1 0 -1.143716 -1.522232 0.037667 3 1 0 -2.596608 -0.466386 -0.002062 4 6 0 -0.735733 0.576906 -0.009045 5 1 0 -1.180523 1.581917 -0.055201 6 6 0 0.737221 0.575200 0.013607 7 6 0 1.512604 -0.511187 0.026965 8 1 0 2.594628 -0.465560 -0.004098 9 1 0 1.190155 1.587941 -0.034449 10 1 0 1.145486 -1.517375 -0.195118 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7218552 5.7990569 4.5355168 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 70.5475932019 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000024 0.000770 Ang= -0.09 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) = 0.499198951824E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0038 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 0.000546515 0.000042220 -0.000212660 2 1 0.000875115 0.000610340 0.000522808 3 1 0.000860932 0.001051774 -0.000172220 4 6 0.001902463 0.001298623 -0.001312369 5 1 0.000926556 -0.002647157 0.000798279 6 6 -0.001685813 0.005466830 -0.001264686 7 6 -0.001028875 -0.003761126 -0.021507144 8 1 -0.000957916 0.000406275 0.005259790 9 1 -0.002619364 -0.006899387 0.006354830 10 1 0.001180387 0.004431608 0.011533373 ------------------------------------------------------------------- Cartesian Forces: Max 0.021507144 RMS 0.005192626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010474246 RMS 0.003384764 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 DE= 2.70D-03 DEPred=-8.98D-04 R=-3.00D+00 Trust test=-3.00D+00 RLast= 4.59D-01 DXMaxT set to 2.76D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82138. Iteration 1 RMS(Cart)= 0.04869100 RMS(Int)= 0.01493385 Iteration 2 RMS(Cart)= 0.01427175 RMS(Int)= 0.00070290 Iteration 3 RMS(Cart)= 0.00033800 RMS(Int)= 0.00059838 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00059838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04331 -0.00027 -0.00047 0.00000 -0.00047 2.04284 R2 2.04430 -0.00082 -0.00093 0.00000 -0.00093 2.04336 R3 2.52417 -0.00271 -0.00655 0.00000 -0.00655 2.51762 R4 2.07871 -0.00282 -0.00625 0.00000 -0.00625 2.07246 R5 2.78381 -0.00512 -0.02596 0.00000 -0.02596 2.75784 R6 2.52237 -0.00126 0.00602 0.00000 0.00602 2.52838 R7 2.09845 -0.00792 -0.02658 0.00000 -0.02658 2.07187 R8 2.04739 -0.00149 0.00346 0.00000 0.00346 2.05085 R9 2.06708 -0.00633 -0.01954 0.00000 -0.01954 2.04754 A1 1.96007 0.00142 0.01529 0.00000 0.01529 1.97536 A2 2.16688 -0.00059 -0.00459 0.00000 -0.00459 2.16229 A3 2.15623 -0.00082 -0.01069 0.00000 -0.01069 2.14554 A4 2.10147 0.00045 0.00215 0.00000 0.00215 2.10363 A5 2.19279 -0.00142 0.00140 0.00000 0.00141 2.19420 A6 1.98888 0.00098 -0.00352 0.00000 -0.00352 1.98536 A7 2.19190 -0.00074 -0.00979 0.00000 -0.00971 2.18219 A8 1.98899 0.00055 -0.00327 0.00000 -0.00319 1.98580 A9 2.10108 0.00030 0.01402 0.00000 0.01411 2.11519 A10 2.14789 0.00045 -0.01383 0.00000 -0.01185 2.13604 A11 2.15518 0.00167 0.01583 0.00000 0.01782 2.17299 A12 1.94776 0.00087 0.02420 0.00000 0.02618 1.97394 D1 3.12173 0.00076 0.02196 0.00000 0.02196 -3.13949 D2 -0.00938 0.00026 0.01305 0.00000 0.01305 0.00368 D3 -0.01607 0.00031 0.01930 0.00000 0.01930 0.00324 D4 3.13601 -0.00019 0.01039 0.00000 0.01039 -3.13678 D5 0.02790 -0.00091 -0.02000 0.00000 -0.02003 0.00787 D6 3.11657 0.00167 0.03139 0.00000 0.03142 -3.13519 D7 -3.10380 -0.00139 -0.02841 0.00000 -0.02844 -3.13224 D8 -0.01513 0.00120 0.02298 0.00000 0.02301 0.00788 D9 3.08910 0.00569 0.04046 0.00000 0.04042 3.12952 D10 0.24099 -0.00773 -0.22929 0.00000 -0.22930 0.01169 D11 0.00358 0.00295 -0.01409 0.00000 -0.01408 -0.01050 D12 -2.84454 -0.01047 -0.28384 0.00000 -0.28380 -3.12834 Item Value Threshold Converged? Maximum Force 0.010474 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.274828 0.001800 NO RMS Displacement 0.061357 0.001200 NO Predicted change in Energy=-1.382692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210177 0.273679 0.168844 2 1 0 -1.841308 -0.742427 0.160154 3 1 0 -3.286641 0.335008 0.250550 4 6 0 -1.427670 1.348787 0.086578 5 1 0 -1.861322 2.355981 0.102490 6 6 0 0.026926 1.336862 -0.030993 7 6 0 0.784339 0.235088 -0.081601 8 1 0 1.864307 0.276154 -0.180475 9 1 0 0.474805 2.336473 -0.078388 10 1 0 0.398459 -0.776921 -0.051047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081024 0.000000 3 H 1.081301 1.805001 0.000000 4 C 1.332269 2.133000 2.123772 0.000000 5 H 2.112364 3.099009 2.477456 1.096698 0.000000 6 C 2.484939 2.801835 3.473141 1.459389 2.149860 7 C 3.005218 2.812117 4.085730 2.482256 3.395820 8 H 4.089431 3.858123 5.169285 3.472603 4.276220 9 H 3.394903 3.860169 4.273469 2.149918 2.343199 10 H 2.820832 2.249967 3.860998 2.805766 3.865909 6 7 8 9 10 6 C 0.000000 7 C 1.337962 0.000000 8 H 2.126832 1.085262 0.000000 9 H 1.096386 2.124063 2.487178 0.000000 10 H 2.146280 1.083512 1.809538 3.114450 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502991 -0.509588 0.001479 2 1 0 -1.122438 -1.521373 0.010599 3 1 0 -2.583183 -0.461196 -0.006043 4 6 0 -0.729389 0.575065 -0.001560 5 1 0 -1.174989 1.577129 -0.008997 6 6 0 0.729983 0.580709 0.002370 7 6 0 1.502226 -0.511895 0.001013 8 1 0 2.586101 -0.457634 -0.006975 9 1 0 1.168152 1.585728 0.005225 10 1 0 1.127387 -1.528398 -0.013615 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6971006 5.8936429 4.5874119 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 70.7370912666 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000149 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000030 -0.000621 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470893717201E-01 A.U. after 10 cycles NFock= 9 Conv=0.19D-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 -0.003137628 -0.003301660 0.000248979 2 1 -0.000096103 0.000053514 -0.000013995 3 1 0.000257596 -0.000270853 0.000100232 4 6 -0.004094384 0.004691119 0.000231318 5 1 -0.000918661 -0.000609970 0.000061143 6 6 0.006745745 -0.003550249 -0.000211490 7 6 0.001890851 0.002887964 -0.001912393 8 1 -0.002137117 -0.000587870 0.000805596 9 1 0.001420096 -0.001651114 0.000062825 10 1 0.000069605 0.002339118 0.000627786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745745 RMS 0.002242912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008018104 RMS 0.001980244 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 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01375 0.01736 0.02573 Eigenvalues --- 0.02696 0.04359 0.11184 0.15291 0.16001 Eigenvalues --- 0.16006 0.16053 0.16112 0.21068 0.21716 Eigenvalues --- 0.26314 0.32990 0.36951 0.37223 0.37232 Eigenvalues --- 0.38229 0.53256 0.59491 0.63763 RFO step: Lambda=-7.41939328D-04 EMin= 2.36485509D-03 Quartic linear search produced a step of 0.00153. Iteration 1 RMS(Cart)= 0.02393792 RMS(Int)= 0.00055856 Iteration 2 RMS(Cart)= 0.00052887 RMS(Int)= 0.00029235 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00029235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04284 -0.00008 0.00000 -0.00031 -0.00031 2.04253 R2 2.04336 -0.00026 0.00000 -0.00053 -0.00053 2.04283 R3 2.51762 0.00461 0.00000 0.01359 0.01359 2.53122 R4 2.07246 -0.00020 0.00000 0.00235 0.00235 2.07481 R5 2.75784 0.00802 0.00001 0.04719 0.04720 2.80504 R6 2.52838 -0.00390 0.00000 -0.01199 -0.01199 2.51639 R7 2.07187 -0.00093 0.00001 0.00907 0.00908 2.08095 R8 2.05085 -0.00222 0.00000 -0.00880 -0.00880 2.04204 R9 2.04754 -0.00219 0.00001 0.00308 0.00309 2.05063 A1 1.97536 -0.00022 -0.00001 -0.00874 -0.00875 1.96661 A2 2.16229 -0.00008 0.00000 0.00122 0.00122 2.16351 A3 2.14554 0.00030 0.00000 0.00753 0.00753 2.15307 A4 2.10363 -0.00091 0.00000 -0.00748 -0.00748 2.09614 A5 2.19420 -0.00044 0.00000 -0.00465 -0.00465 2.18955 A6 1.98536 0.00135 0.00000 0.01213 0.01214 1.99750 A7 2.18219 0.00108 0.00000 0.00925 0.00898 2.19117 A8 1.98580 0.00149 0.00000 0.01485 0.01457 2.00037 A9 2.11519 -0.00258 0.00000 -0.02415 -0.02442 2.09077 A10 2.13604 0.00126 0.00001 0.02121 0.02037 2.15641 A11 2.17299 -0.00145 0.00000 -0.01440 -0.01525 2.15775 A12 1.97394 0.00021 -0.00001 -0.00534 -0.00619 1.96775 D1 -3.13949 0.00001 -0.00001 -0.01118 -0.01119 3.13251 D2 0.00368 -0.00004 0.00000 -0.01069 -0.01070 -0.00703 D3 0.00324 -0.00007 -0.00001 -0.01289 -0.01289 -0.00966 D4 -3.13678 -0.00013 0.00000 -0.01240 -0.01241 3.13400 D5 0.00787 -0.00002 0.00001 0.02560 0.02584 0.03372 D6 -3.13519 0.00010 -0.00001 -0.01775 -0.01800 3.13000 D7 -3.13224 -0.00007 0.00001 0.02608 0.02632 -3.10592 D8 0.00788 0.00005 -0.00001 -0.01728 -0.01752 -0.00963 D9 3.12952 0.00058 -0.00001 -0.00680 -0.00660 3.12292 D10 0.01169 -0.00047 0.00008 -0.08898 -0.08866 -0.07697 D11 -0.01050 0.00045 0.00000 0.03955 0.03930 0.02880 D12 -3.12834 -0.00060 0.00009 -0.04264 -0.04276 3.11209 Item Value Threshold Converged? Maximum Force 0.008018 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.061858 0.001800 NO RMS Displacement 0.023992 0.001200 NO Predicted change in Energy=-3.806396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225624 0.271651 0.165524 2 1 0 -1.857748 -0.744497 0.146404 3 1 0 -3.301862 0.323720 0.252720 4 6 0 -1.439493 1.353557 0.090422 5 1 0 -1.882241 2.358135 0.107073 6 6 0 0.040594 1.336293 -0.020831 7 6 0 0.798373 0.244076 -0.098523 8 1 0 1.874317 0.269291 -0.195537 9 1 0 0.507539 2.331688 -0.082255 10 1 0 0.407863 -0.765232 -0.018888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080859 0.000000 3 H 1.081019 1.799405 0.000000 4 C 1.339463 2.140071 2.134320 0.000000 5 H 2.115359 3.102978 2.485031 1.097943 0.000000 6 C 2.510764 2.821587 3.503162 1.484363 2.181242 7 C 3.035628 2.844686 4.116022 2.504934 3.420117 8 H 4.115809 3.882395 5.195837 3.498391 4.308894 9 H 3.431520 3.887130 4.319222 2.185747 2.397413 10 H 2.836264 2.271727 3.875777 2.813173 3.875031 6 7 8 9 10 6 C 0.000000 7 C 1.331616 0.000000 8 H 2.128744 1.080603 0.000000 9 H 1.101192 2.107837 2.476772 0.000000 10 H 2.133376 1.085145 1.803310 3.099172 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520173 -0.507805 -0.000861 2 1 0 -1.143620 -1.520940 0.003600 3 1 0 -2.600324 -0.464622 -0.004279 4 6 0 -0.739466 0.580615 -0.001483 5 1 0 -1.190319 1.581632 -0.014797 6 6 0 0.744825 0.575499 0.012250 7 6 0 1.515442 -0.510265 -0.009359 8 1 0 2.595489 -0.476092 -0.015179 9 1 0 1.207052 1.574878 -0.002276 10 1 0 1.127957 -1.523120 0.029650 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7406929 5.7682847 4.5134491 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 70.5186617213 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 -0.000009 0.001440 Ang= -0.17 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) = 0.473862985511E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.004730972 0.004400218 -0.000342514 2 1 0.000546300 0.000491461 0.000181555 3 1 0.000682412 0.000816764 -0.000360657 4 6 0.005963671 -0.003485552 0.000849984 5 1 0.001940992 -0.001969312 0.000129105 6 6 -0.011058971 0.005804149 -0.003654685 7 6 0.000236108 -0.005702765 0.004963325 8 1 -0.000346244 0.000518241 -0.000703964 9 1 -0.003108346 -0.002485449 0.000947191 10 1 0.000413107 0.001612243 -0.002009339 ------------------------------------------------------------------- Cartesian Forces: Max 0.011058971 RMS 0.003419463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013787172 RMS 0.003088619 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 DE= 2.97D-04 DEPred=-3.81D-04 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.36D-01 DXMaxT set to 1.38D-01 ITU= -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64663. Iteration 1 RMS(Cart)= 0.01554101 RMS(Int)= 0.00020887 Iteration 2 RMS(Cart)= 0.00022020 RMS(Int)= 0.00006657 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04253 -0.00028 0.00020 0.00000 0.00020 2.04273 R2 2.04283 -0.00067 0.00035 0.00000 0.00035 2.04317 R3 2.53122 -0.00814 -0.00879 0.00000 -0.00879 2.52243 R4 2.07481 -0.00258 -0.00152 0.00000 -0.00152 2.07329 R5 2.80504 -0.01379 -0.03052 0.00000 -0.03052 2.77452 R6 2.51639 0.00297 0.00775 0.00000 0.00775 2.52414 R7 2.08095 -0.00362 -0.00587 0.00000 -0.00587 2.07508 R8 2.04204 -0.00027 0.00569 0.00000 0.00569 2.04774 R9 2.05063 -0.00180 -0.00200 0.00000 -0.00200 2.04863 A1 1.96661 0.00103 0.00566 0.00000 0.00566 1.97227 A2 2.16351 -0.00032 -0.00079 0.00000 -0.00079 2.16272 A3 2.15307 -0.00071 -0.00487 0.00000 -0.00487 2.14820 A4 2.09614 0.00178 0.00484 0.00000 0.00484 2.10098 A5 2.18955 -0.00155 0.00301 0.00000 0.00301 2.19255 A6 1.99750 -0.00023 -0.00785 0.00000 -0.00785 1.98965 A7 2.19117 -0.00132 -0.00581 0.00000 -0.00574 2.18543 A8 2.00037 -0.00120 -0.00942 0.00000 -0.00936 1.99101 A9 2.09077 0.00255 0.01579 0.00000 0.01585 2.10662 A10 2.15641 -0.00069 -0.01317 0.00000 -0.01298 2.14343 A11 2.15775 0.00043 0.00986 0.00000 0.01005 2.16780 A12 1.96775 0.00037 0.00401 0.00000 0.00420 1.97195 D1 3.13251 0.00019 0.00723 0.00000 0.00723 3.13974 D2 -0.00703 0.00020 0.00692 0.00000 0.00692 -0.00011 D3 -0.00966 0.00025 0.00834 0.00000 0.00834 -0.00132 D4 3.13400 0.00025 0.00802 0.00000 0.00802 -3.14117 D5 0.03372 -0.00053 -0.01671 0.00000 -0.01677 0.01695 D6 3.13000 0.00054 0.01164 0.00000 0.01169 -3.14149 D7 -3.10592 -0.00053 -0.01702 0.00000 -0.01708 -3.12300 D8 -0.00963 0.00054 0.01133 0.00000 0.01138 0.00175 D9 3.12292 -0.00011 0.00427 0.00000 0.00421 3.12714 D10 -0.07697 0.00212 0.05733 0.00000 0.05728 -0.01969 D11 0.02880 -0.00113 -0.02541 0.00000 -0.02536 0.00344 D12 3.11209 0.00110 0.02765 0.00000 0.02770 3.13979 Item Value Threshold Converged? Maximum Force 0.013787 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.039983 0.001800 NO RMS Displacement 0.015528 0.001200 NO Predicted change in Energy=-1.223220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215613 0.272942 0.167678 2 1 0 -1.847062 -0.743180 0.155325 3 1 0 -3.292011 0.330977 0.251322 4 6 0 -1.431857 1.350481 0.087931 5 1 0 -1.868760 2.356744 0.104092 6 6 0 0.031755 1.336742 -0.027408 7 6 0 0.789377 0.238318 -0.087579 8 1 0 1.867957 0.273632 -0.185761 9 1 0 0.486380 2.334923 -0.079750 10 1 0 0.401553 -0.772896 -0.039739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080966 0.000000 3 H 1.081201 1.803027 0.000000 4 C 1.334812 2.135498 2.127500 0.000000 5 H 2.113428 3.100423 2.480132 1.097138 0.000000 6 C 2.494071 2.808811 3.483773 1.468214 2.160938 7 C 3.016011 2.823676 4.096482 2.490299 3.404432 8 H 4.098837 3.866731 5.178764 3.481851 4.287939 9 H 3.407896 3.869745 4.289715 2.162609 2.362406 10 H 2.826015 2.257255 3.865963 2.808277 3.869064 6 7 8 9 10 6 C 0.000000 7 C 1.335720 0.000000 8 H 2.127655 1.083616 0.000000 9 H 1.098084 2.118401 2.483729 0.000000 10 H 2.141839 1.084089 1.807453 3.109234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509079 -0.508941 0.000654 2 1 0 -1.129955 -1.521213 0.008148 3 1 0 -2.589260 -0.462369 -0.005431 4 6 0 -0.732951 0.577035 -0.001531 5 1 0 -1.180396 1.578740 -0.011055 6 6 0 0.735243 0.578893 0.005852 7 6 0 1.506929 -0.511325 -0.002641 8 1 0 2.589503 -0.464367 -0.009846 9 1 0 1.181968 1.581996 0.002575 10 1 0 1.127284 -1.526757 0.001598 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7123123 5.8488395 4.5609774 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 70.6590959746 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000003 0.000523 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000006 -0.000918 Ang= 0.11 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) = 0.469588362033E-01 A.U. after 7 cycles NFock= 6 Conv=0.81D-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 -0.000309329 -0.000533113 0.000021935 2 1 0.000131819 0.000211250 0.000054178 3 1 0.000412239 0.000113155 -0.000065054 4 6 -0.000287220 0.001783381 0.000434434 5 1 0.000106874 -0.001104465 0.000083030 6 6 0.000230135 -0.000295079 -0.001407397 7 6 0.001228941 -0.000120362 0.000533871 8 1 -0.001522726 -0.000182250 0.000272640 9 1 -0.000202082 -0.001987562 0.000369876 10 1 0.000211350 0.002115045 -0.000297513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115045 RMS 0.000824896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061603 RMS 0.000737082 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 Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 10 ITU= 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00265 0.01480 0.02140 0.02670 Eigenvalues --- 0.02722 0.04641 0.12451 0.15263 0.16002 Eigenvalues --- 0.16009 0.16093 0.16151 0.21224 0.21556 Eigenvalues --- 0.32800 0.35948 0.37219 0.37223 0.37348 Eigenvalues --- 0.41066 0.59455 0.61474 0.63160 RFO step: Lambda=-1.66469365D-04 EMin= 2.36691092D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.01741745 RMS(Int)= 0.00088179 Iteration 2 RMS(Cart)= 0.00100703 RMS(Int)= 0.00058879 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00058879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04273 -0.00015 0.00000 -0.00065 -0.00065 2.04208 R2 2.04317 -0.00041 0.00000 -0.00136 -0.00136 2.04181 R3 2.52243 0.00003 0.00000 0.00279 0.00279 2.52521 R4 2.07329 -0.00105 0.00000 -0.00291 -0.00291 2.07038 R5 2.77452 -0.00001 0.00000 0.00937 0.00937 2.78389 R6 2.52414 -0.00156 0.00000 -0.00320 -0.00320 2.52095 R7 2.07508 -0.00191 0.00000 -0.00504 -0.00504 2.07003 R8 2.04774 -0.00155 0.00000 -0.00561 -0.00561 2.04213 R9 2.04863 -0.00206 0.00000 -0.00591 -0.00591 2.04272 A1 1.97227 0.00022 0.00000 0.00115 0.00115 1.97342 A2 2.16272 -0.00017 0.00000 -0.00139 -0.00139 2.16133 A3 2.14820 -0.00005 0.00000 0.00024 0.00024 2.14843 A4 2.10098 0.00006 0.00000 -0.00175 -0.00175 2.09923 A5 2.19255 -0.00084 0.00000 -0.00510 -0.00510 2.18745 A6 1.98965 0.00078 0.00000 0.00685 0.00685 1.99650 A7 2.18543 0.00022 0.00000 0.00210 0.00023 2.18566 A8 1.99101 0.00054 0.00000 0.00725 0.00536 1.99637 A9 2.10662 -0.00075 0.00000 -0.00769 -0.00954 2.09708 A10 2.14343 0.00055 0.00000 0.00599 0.00558 2.14901 A11 2.16780 -0.00083 0.00000 -0.00773 -0.00814 2.15966 A12 1.97195 0.00028 0.00000 0.00197 0.00156 1.97350 D1 3.13974 0.00008 0.00000 0.00259 0.00258 -3.14086 D2 -0.00011 0.00004 0.00000 -0.00167 -0.00167 -0.00177 D3 -0.00132 0.00004 0.00000 0.00045 0.00044 -0.00088 D4 -3.14117 0.00001 0.00000 -0.00382 -0.00381 3.13821 D5 0.01695 -0.00019 0.00000 -0.04864 -0.04883 -0.03188 D6 -3.14149 0.00025 0.00000 0.06508 0.06529 -3.07621 D7 -3.12300 -0.00022 0.00000 -0.05266 -0.05286 3.10733 D8 0.00175 0.00021 0.00000 0.06106 0.06126 0.06301 D9 3.12714 0.00035 0.00000 0.00696 0.00671 3.13385 D10 -0.01969 0.00045 0.00000 0.06400 0.06373 0.04403 D11 0.00344 -0.00012 0.00000 -0.11393 -0.11366 -0.11022 D12 3.13979 -0.00002 0.00000 -0.05690 -0.05664 3.08315 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.063053 0.001800 NO RMS Displacement 0.017526 0.001200 NO Predicted change in Energy=-8.590977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214954 0.272218 0.166352 2 1 0 -1.841887 -0.741777 0.146860 3 1 0 -3.289224 0.326193 0.268668 4 6 0 -1.435359 1.353729 0.075677 5 1 0 -1.876289 2.356323 0.102469 6 6 0 0.031392 1.337647 -0.060775 7 6 0 0.790630 0.240888 -0.078390 8 1 0 1.865422 0.268299 -0.187336 9 1 0 0.496994 2.329170 -0.055203 10 1 0 0.394992 -0.764008 -0.032212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080623 0.000000 3 H 1.080480 1.802826 0.000000 4 C 1.336286 2.135762 2.128354 0.000000 5 H 2.112409 3.098609 2.478999 1.095597 0.000000 6 C 2.496557 2.806473 3.486841 1.473172 2.168778 7 C 3.015695 2.818956 4.095477 2.493427 3.408846 8 H 4.095679 3.856952 5.175100 3.484608 4.294676 9 H 3.410983 3.865476 4.295609 2.168548 2.378671 10 H 2.815140 2.244145 3.853895 2.801184 3.861777 6 7 8 9 10 6 C 0.000000 7 C 1.334029 0.000000 8 H 2.126779 1.080647 0.000000 9 H 1.095415 2.108952 2.477346 0.000000 10 H 2.133067 1.080961 1.803298 3.094944 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508794 -0.509859 0.001219 2 1 0 -1.125189 -1.520069 -0.007022 3 1 0 -2.588345 -0.467025 0.014320 4 6 0 -0.735302 0.579799 -0.002503 5 1 0 -1.187023 1.577891 0.007106 6 6 0 0.737808 0.578848 -0.016019 7 6 0 1.506893 -0.510900 0.008292 8 1 0 2.586697 -0.472228 -0.009762 9 1 0 1.191291 1.573924 0.048095 10 1 0 1.118940 -1.519821 0.001328 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7057035 5.8441313 4.5582459 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 70.6626329414 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000004 0.000152 Ang= -0.02 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) = 0.472804941264E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.001231285 0.001173695 -0.000158144 2 1 0.000095920 0.000036025 -0.000086988 3 1 0.000148092 0.000154261 -0.000012846 4 6 0.001753045 -0.000683149 -0.001498361 5 1 0.000619829 -0.000550809 -0.000165315 6 6 -0.003185053 0.001582788 0.008687711 7 6 0.000133947 -0.001687379 -0.004984099 8 1 0.000036720 0.000122556 0.001630116 9 1 -0.000920201 -0.000078918 -0.003527287 10 1 0.000086417 -0.000069071 0.000115213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008687711 RMS 0.002170322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007970 RMS 0.001126423 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 11 10 DE= 3.22D-04 DEPred=-8.59D-05 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.84D-01 DXMaxT set to 6.91D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82927. Iteration 1 RMS(Cart)= 0.01467297 RMS(Int)= 0.00045907 Iteration 2 RMS(Cart)= 0.00069165 RMS(Int)= 0.00008330 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 0.00000 0.00054 0.00000 0.00054 2.04262 R2 2.04181 -0.00014 0.00113 0.00000 0.00113 2.04294 R3 2.52521 -0.00198 -0.00231 0.00000 -0.00231 2.52290 R4 2.07038 -0.00076 0.00242 0.00000 0.00242 2.07279 R5 2.78389 -0.00401 -0.00777 0.00000 -0.00777 2.77612 R6 2.52095 0.00153 0.00265 0.00000 0.00265 2.52360 R7 2.07003 -0.00048 0.00418 0.00000 0.00418 2.07422 R8 2.04213 -0.00012 0.00465 0.00000 0.00465 2.04678 R9 2.04272 0.00004 0.00490 0.00000 0.00490 2.04762 A1 1.97342 0.00018 -0.00096 0.00000 -0.00096 1.97246 A2 2.16133 -0.00004 0.00115 0.00000 0.00115 2.16248 A3 2.14843 -0.00014 -0.00020 0.00000 -0.00020 2.14824 A4 2.09923 0.00055 0.00145 0.00000 0.00145 2.10068 A5 2.18745 -0.00037 0.00423 0.00000 0.00423 2.19168 A6 1.99650 -0.00019 -0.00568 0.00000 -0.00568 1.99082 A7 2.18566 -0.00009 -0.00019 0.00000 0.00007 2.18573 A8 1.99637 -0.00050 -0.00444 0.00000 -0.00418 1.99219 A9 2.09708 0.00080 0.00791 0.00000 0.00818 2.10526 A10 2.14901 -0.00010 -0.00462 0.00000 -0.00457 2.14444 A11 2.15966 0.00018 0.00675 0.00000 0.00681 2.16647 A12 1.97350 -0.00002 -0.00129 0.00000 -0.00123 1.97227 D1 -3.14086 -0.00012 -0.00214 0.00000 -0.00214 3.14018 D2 -0.00177 -0.00001 0.00138 0.00000 0.00138 -0.00039 D3 -0.00088 -0.00006 -0.00037 0.00000 -0.00037 -0.00124 D4 3.13821 0.00005 0.00316 0.00000 0.00316 3.14137 D5 -0.03188 0.00119 0.04050 0.00000 0.04053 0.00864 D6 -3.07621 -0.00135 -0.05414 0.00000 -0.05417 -3.13038 D7 3.10733 0.00129 0.04384 0.00000 0.04387 -3.13199 D8 0.06301 -0.00125 -0.05080 0.00000 -0.05083 0.01217 D9 3.13385 0.00009 -0.00556 0.00000 -0.00553 3.12831 D10 0.04403 -0.00140 -0.05285 0.00000 -0.05281 -0.00878 D11 -0.11022 0.00270 0.09425 0.00000 0.09422 -0.01600 D12 3.08315 0.00120 0.04697 0.00000 0.04694 3.13009 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.052312 0.001800 NO RMS Displacement 0.014556 0.001200 NO Predicted change in Energy=-1.473150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215615 0.272829 0.167465 2 1 0 -1.846314 -0.742943 0.153916 3 1 0 -3.291672 0.330206 0.254295 4 6 0 -1.432523 1.351021 0.085836 5 1 0 -1.870100 2.356674 0.103792 6 6 0 0.031646 1.336837 -0.033092 7 6 0 0.789701 0.238689 -0.086023 8 1 0 1.867641 0.272808 -0.186052 9 1 0 0.488326 2.334048 -0.075542 10 1 0 0.400629 -0.771487 -0.038484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080907 0.000000 3 H 1.081078 1.802993 0.000000 4 C 1.335063 2.135543 2.127646 0.000000 5 H 2.113255 3.100114 2.479938 1.096875 0.000000 6 C 2.494498 2.808415 3.484300 1.469060 2.162278 7 C 3.016181 2.823074 4.096559 2.491003 3.405353 8 H 4.098531 3.865332 5.178389 3.482463 4.289198 9 H 3.408662 3.869247 4.290987 2.163804 2.365343 10 H 2.824490 2.255347 3.864264 2.807302 3.868054 6 7 8 9 10 6 C 0.000000 7 C 1.335431 0.000000 8 H 2.127541 1.083109 0.000000 9 H 1.097629 2.116947 2.482626 0.000000 10 H 2.140375 1.083555 1.806779 3.106994 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509110 -0.509109 0.000759 2 1 0 -1.129214 -1.521045 0.005588 3 1 0 -2.589207 -0.463150 -0.002050 4 6 0 -0.733418 0.577487 -0.001711 5 1 0 -1.181609 1.578596 -0.007988 6 6 0 0.735637 0.578839 0.002124 7 6 0 1.507069 -0.511234 -0.000778 8 1 0 2.589175 -0.465518 -0.009831 9 1 0 1.183662 1.580834 0.010380 10 1 0 1.126125 -1.525614 0.001535 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7126852 5.8473793 4.5600727 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 70.6587541308 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000014 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000003 -0.000138 Ang= 0.02 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) = 0.469446431788E-01 A.U. after 8 cycles NFock= 7 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 -0.000040458 -0.000242101 -0.000006030 2 1 0.000126506 0.000181641 0.000029983 3 1 0.000367011 0.000120416 -0.000056633 4 6 0.000091775 0.001359692 0.000103235 5 1 0.000197191 -0.001010926 0.000041096 6 6 -0.000321494 0.000022516 0.000323206 7 6 0.001004381 -0.000350812 -0.000413026 8 1 -0.001263411 -0.000131836 0.000507313 9 1 -0.000353642 -0.001698558 -0.000299164 10 1 0.000192141 0.001749968 -0.000229979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749968 RMS 0.000653875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710541 RMS 0.000622933 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 Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01461 0.02084 0.02504 0.02701 Eigenvalues --- 0.02766 0.04651 0.12002 0.14850 0.15993 Eigenvalues --- 0.16009 0.16082 0.16148 0.21033 0.21433 Eigenvalues --- 0.32437 0.35529 0.37218 0.37225 0.37390 Eigenvalues --- 0.41129 0.57113 0.59519 0.64534 RFO step: Lambda=-5.79119417D-05 EMin= 2.36387856D-03 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00805197 RMS(Int)= 0.00004580 Iteration 2 RMS(Cart)= 0.00004707 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04262 -0.00013 0.00000 -0.00054 -0.00054 2.04208 R2 2.04294 -0.00036 0.00000 -0.00128 -0.00128 2.04166 R3 2.52290 -0.00032 0.00000 -0.00021 -0.00021 2.52269 R4 2.07279 -0.00100 0.00000 -0.00345 -0.00345 2.06934 R5 2.77612 -0.00073 0.00000 -0.00110 -0.00110 2.77502 R6 2.52360 -0.00107 0.00000 -0.00118 -0.00118 2.52242 R7 2.07422 -0.00168 0.00000 -0.00557 -0.00557 2.06864 R8 2.04678 -0.00131 0.00000 -0.00412 -0.00412 2.04266 R9 2.04762 -0.00171 0.00000 -0.00543 -0.00542 2.04220 A1 1.97246 0.00022 0.00000 0.00233 0.00233 1.97479 A2 2.16248 -0.00015 0.00000 -0.00140 -0.00140 2.16108 A3 2.14824 -0.00007 0.00000 -0.00093 -0.00093 2.14731 A4 2.10068 0.00015 0.00000 -0.00003 -0.00003 2.10066 A5 2.19168 -0.00077 0.00000 -0.00428 -0.00428 2.18741 A6 1.99082 0.00062 0.00000 0.00430 0.00430 1.99512 A7 2.18573 0.00013 0.00000 0.00039 0.00039 2.18612 A8 1.99219 0.00036 0.00000 0.00315 0.00315 1.99534 A9 2.10526 -0.00049 0.00000 -0.00353 -0.00353 2.10172 A10 2.14444 0.00043 0.00000 0.00273 0.00273 2.14717 A11 2.16647 -0.00066 0.00000 -0.00493 -0.00493 2.16154 A12 1.97227 0.00023 0.00000 0.00221 0.00221 1.97447 D1 3.14018 0.00004 0.00000 0.00349 0.00349 -3.13951 D2 -0.00039 0.00003 0.00000 -0.00011 -0.00011 -0.00050 D3 -0.00124 0.00003 0.00000 0.00189 0.00188 0.00064 D4 3.14137 0.00002 0.00000 -0.00171 -0.00171 3.13966 D5 0.00864 0.00004 0.00000 0.00752 0.00753 0.01618 D6 -3.13038 -0.00002 -0.00001 0.00456 0.00455 -3.12583 D7 -3.13199 0.00003 0.00001 0.00413 0.00413 -3.12786 D8 0.01217 -0.00003 -0.00001 0.00116 0.00115 0.01332 D9 3.12831 0.00030 0.00000 0.01254 0.01254 3.14085 D10 -0.00878 0.00013 -0.00001 0.00818 0.00818 -0.00061 D11 -0.01600 0.00036 0.00001 0.01569 0.01570 -0.00030 D12 3.13009 0.00019 0.00001 0.01133 0.01134 3.14142 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.024538 0.001800 NO RMS Displacement 0.008053 0.001200 NO Predicted change in Energy=-2.898239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212323 0.272787 0.168975 2 1 0 -1.838174 -0.740957 0.159800 3 1 0 -3.287830 0.327777 0.255736 4 6 0 -1.432944 1.353262 0.083899 5 1 0 -1.873049 2.355838 0.100586 6 6 0 0.030788 1.337408 -0.033021 7 6 0 0.787452 0.239180 -0.088311 8 1 0 1.864454 0.269603 -0.175210 9 1 0 0.490565 2.329968 -0.074875 10 1 0 0.392779 -0.766183 -0.051469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080624 0.000000 3 H 1.080402 1.803579 0.000000 4 C 1.334952 2.134415 2.126441 0.000000 5 H 2.111608 3.097558 2.477642 1.095048 0.000000 6 C 2.491138 2.801750 3.480799 1.468480 2.163249 7 C 3.010976 2.813564 4.090739 2.490180 3.405025 8 H 4.091282 3.852652 5.170603 3.480559 4.289216 9 H 3.405446 3.861177 4.288863 2.163112 2.370259 10 H 2.813291 2.241076 3.852013 2.800649 3.860585 6 7 8 9 10 6 C 0.000000 7 C 1.334805 0.000000 8 H 2.126678 1.080930 0.000000 9 H 1.094679 2.111805 2.478456 0.000000 10 H 2.134590 1.080685 1.803883 3.097784 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505741 -0.510301 0.002155 2 1 0 -1.120996 -1.520067 0.011722 3 1 0 -2.585276 -0.467158 -0.001200 4 6 0 -0.733925 0.578903 -0.003423 5 1 0 -1.184897 1.576747 -0.011196 6 6 0 0.734541 0.579150 0.003041 7 6 0 1.505232 -0.510672 -0.002218 8 1 0 2.585326 -0.468397 0.002201 9 1 0 1.185243 1.576697 0.012530 10 1 0 1.119961 -1.520306 -0.011384 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7125890 5.8650060 4.5708233 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 70.7034211838 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 -0.000231 Ang= -0.03 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) = 0.469147307590E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.000220437 -0.000293146 0.000090357 2 1 0.000004036 -0.000067284 -0.000033393 3 1 -0.000006784 -0.000026575 -0.000042513 4 6 0.000175423 0.000624540 0.000125392 5 1 0.000102433 -0.000157647 -0.000083097 6 6 -0.000467908 0.000441011 -0.000009818 7 6 0.000689760 -0.000432008 -0.000053595 8 1 -0.000240670 -0.000033007 0.000033117 9 1 -0.000022398 -0.000041450 -0.000003212 10 1 -0.000013455 -0.000014433 -0.000023238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689760 RMS 0.000243021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643233 RMS 0.000151576 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 2 3 5 4 7 6 9 8 11 10 12 13 DE= -2.99D-05 DEPred=-2.90D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.1617D-01 9.0583D-02 Trust test= 1.03D+00 RLast= 3.02D-02 DXMaxT set to 9.06D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00234 0.01509 0.02022 0.02503 0.02695 Eigenvalues --- 0.02756 0.04650 0.11725 0.14428 0.15999 Eigenvalues --- 0.16015 0.16139 0.16163 0.20817 0.21456 Eigenvalues --- 0.30596 0.35262 0.37219 0.37272 0.37303 Eigenvalues --- 0.40715 0.59520 0.61868 0.66471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.19268726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03330 -0.03330 Iteration 1 RMS(Cart)= 0.00381857 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 0.00006 -0.00002 0.00017 0.00015 2.04224 R2 2.04166 0.00000 -0.00004 -0.00002 -0.00007 2.04160 R3 2.52269 0.00044 -0.00001 0.00094 0.00093 2.52362 R4 2.06934 -0.00019 -0.00011 -0.00060 -0.00072 2.06862 R5 2.77502 -0.00005 -0.00004 -0.00015 -0.00019 2.77483 R6 2.52242 0.00064 -0.00004 0.00116 0.00112 2.52353 R7 2.06864 -0.00005 -0.00019 -0.00027 -0.00045 2.06819 R8 2.04266 -0.00024 -0.00014 -0.00088 -0.00102 2.04165 R9 2.04220 0.00002 -0.00018 -0.00017 -0.00035 2.04185 A1 1.97479 -0.00003 0.00008 -0.00019 -0.00012 1.97467 A2 2.16108 0.00001 -0.00005 0.00003 -0.00002 2.16107 A3 2.14731 0.00002 -0.00003 0.00017 0.00013 2.14744 A4 2.10066 0.00007 0.00000 0.00041 0.00041 2.10106 A5 2.18741 -0.00006 -0.00014 -0.00041 -0.00055 2.18685 A6 1.99512 -0.00001 0.00014 0.00001 0.00015 1.99527 A7 2.18612 0.00011 0.00001 0.00043 0.00044 2.18656 A8 1.99534 -0.00006 0.00010 0.00011 0.00021 1.99556 A9 2.10172 -0.00005 -0.00012 -0.00053 -0.00065 2.10107 A10 2.14717 0.00004 0.00009 0.00025 0.00034 2.14751 A11 2.16154 -0.00003 -0.00016 -0.00041 -0.00058 2.16097 A12 1.97447 -0.00001 0.00007 0.00016 0.00024 1.97471 D1 -3.13951 -0.00006 0.00012 -0.00309 -0.00298 3.14070 D2 -0.00050 0.00000 0.00000 0.00082 0.00082 0.00032 D3 0.00064 0.00001 0.00006 -0.00065 -0.00059 0.00005 D4 3.13966 0.00007 -0.00006 0.00326 0.00320 -3.14033 D5 0.01618 -0.00001 0.00025 0.00513 0.00538 0.02156 D6 -3.12583 -0.00002 0.00015 0.00511 0.00526 -3.12056 D7 -3.12786 0.00005 0.00014 0.00883 0.00897 -3.11888 D8 0.01332 0.00004 0.00004 0.00882 0.00885 0.02218 D9 3.14085 0.00001 0.00042 0.00043 0.00085 -3.14148 D10 -0.00061 0.00002 0.00027 0.00089 0.00116 0.00056 D11 -0.00030 0.00001 0.00052 0.00045 0.00097 0.00067 D12 3.14142 0.00002 0.00038 0.00091 0.00129 -3.14047 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.011055 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy=-1.410303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212249 0.272776 0.171213 2 1 0 -1.837496 -0.740856 0.165303 3 1 0 -3.288047 0.327221 0.254195 4 6 0 -1.433050 1.353837 0.084241 5 1 0 -1.873380 2.355982 0.094759 6 6 0 0.030665 1.337624 -0.031571 7 6 0 0.787652 0.239045 -0.089716 8 1 0 1.864259 0.269298 -0.174867 9 1 0 0.491061 2.329766 -0.070130 10 1 0 0.392304 -0.766009 -0.057319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080705 0.000000 3 H 1.080367 1.803549 0.000000 4 C 1.335443 2.134920 2.126932 0.000000 5 H 2.111972 3.097849 2.478422 1.094667 0.000000 6 C 2.491121 2.801582 3.480866 1.468378 2.162960 7 C 3.011416 2.813653 4.091133 2.490891 3.405369 8 H 4.091173 3.852157 5.170465 3.480747 4.289159 9 H 3.405487 3.860871 4.289176 2.162977 2.370328 10 H 2.813361 2.241027 3.851906 2.801019 3.860477 6 7 8 9 10 6 C 0.000000 7 C 1.335397 0.000000 8 H 2.126951 1.080393 0.000000 9 H 1.094440 2.111744 2.478340 0.000000 10 H 2.134647 1.080501 1.803421 3.097377 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505771 -0.510606 0.003372 2 1 0 -1.120595 -1.520253 0.016589 3 1 0 -2.585273 -0.468080 -0.004266 4 6 0 -0.734096 0.579290 -0.003946 5 1 0 -1.184872 1.576732 -0.018262 6 6 0 0.734259 0.579324 0.004267 7 6 0 1.505638 -0.510724 -0.003285 8 1 0 2.585186 -0.468526 0.003313 9 1 0 1.185192 1.576466 0.017115 10 1 0 1.120182 -1.520041 -0.016931 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7015016 5.8640913 4.5698076 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 70.7001126509 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000052 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) = 0.469135651620E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000110790 0.000163265 -0.000070014 2 1 0.000013931 0.000005901 0.000049209 3 1 0.000013489 0.000005366 0.000044050 4 6 -0.000103041 -0.000115347 -0.000151718 5 1 0.000020691 -0.000035272 0.000049840 6 6 0.000008631 -0.000179968 0.000080108 7 6 -0.000019341 0.000180418 -0.000019272 8 1 -0.000018496 0.000007804 -0.000010653 9 1 0.000010103 0.000070623 0.000018588 10 1 -0.000036757 -0.000102791 0.000009862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180418 RMS 0.000079556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220415 RMS 0.000055647 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 2 3 5 4 7 6 9 8 11 10 12 13 14 DE= -1.17D-06 DEPred=-1.41D-06 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.5234D-01 4.7064D-02 Trust test= 8.26D-01 RLast= 1.57D-02 DXMaxT set to 9.06D-02 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00164 0.01625 0.02125 0.02501 0.02749 Eigenvalues --- 0.03289 0.04653 0.11637 0.14834 0.16000 Eigenvalues --- 0.16019 0.16127 0.16274 0.20356 0.21488 Eigenvalues --- 0.31812 0.34754 0.37195 0.37234 0.37962 Eigenvalues --- 0.40285 0.59445 0.65170 0.71115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.01769659D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83302 0.20093 -0.03395 Iteration 1 RMS(Cart)= 0.00509372 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04224 0.00000 -0.00004 0.00009 0.00005 2.04229 R2 2.04160 -0.00001 -0.00003 -0.00003 -0.00006 2.04154 R3 2.52362 -0.00022 -0.00016 0.00016 0.00000 2.52362 R4 2.06862 -0.00004 0.00000 -0.00036 -0.00036 2.06826 R5 2.77483 -0.00006 -0.00001 -0.00014 -0.00015 2.77469 R6 2.52353 -0.00011 -0.00023 0.00036 0.00014 2.52367 R7 2.06819 0.00007 -0.00011 0.00020 0.00009 2.06828 R8 2.04165 -0.00002 0.00003 -0.00051 -0.00048 2.04117 R9 2.04185 0.00011 -0.00013 0.00026 0.00014 2.04199 A1 1.97467 0.00001 0.00010 -0.00015 -0.00005 1.97462 A2 2.16107 -0.00001 -0.00004 -0.00001 -0.00006 2.16101 A3 2.14744 0.00000 -0.00005 0.00016 0.00011 2.14755 A4 2.10106 0.00001 -0.00007 0.00023 0.00016 2.10123 A5 2.18685 -0.00002 -0.00005 -0.00029 -0.00034 2.18651 A6 1.99527 0.00001 0.00012 0.00006 0.00018 1.99545 A7 2.18656 0.00001 -0.00006 0.00038 0.00032 2.18688 A8 1.99556 -0.00003 0.00007 -0.00014 -0.00007 1.99548 A9 2.10107 0.00002 -0.00001 -0.00024 -0.00025 2.10082 A10 2.14751 -0.00001 0.00004 0.00025 0.00029 2.14780 A11 2.16097 0.00001 -0.00007 -0.00019 -0.00026 2.16071 A12 1.97471 0.00000 0.00004 -0.00006 -0.00003 1.97468 D1 3.14070 0.00007 0.00062 0.00128 0.00189 -3.14060 D2 0.00032 0.00001 -0.00014 -0.00005 -0.00019 0.00013 D3 0.00005 -0.00001 0.00016 0.00010 0.00026 0.00031 D4 -3.14033 -0.00007 -0.00059 -0.00123 -0.00182 3.14104 D5 0.02156 0.00005 -0.00064 0.01092 0.01028 0.03184 D6 -3.12056 0.00005 -0.00072 0.01052 0.00979 -3.11077 D7 -3.11888 -0.00001 -0.00136 0.00966 0.00830 -3.11058 D8 0.02218 -0.00002 -0.00144 0.00926 0.00782 0.03000 D9 -3.14148 -0.00001 0.00028 -0.00010 0.00018 -3.14130 D10 0.00056 -0.00001 0.00008 0.00030 0.00038 0.00094 D11 0.00067 -0.00001 0.00037 0.00032 0.00069 0.00136 D12 -3.14047 0.00000 0.00017 0.00072 0.00089 -3.13958 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015362 0.001800 NO RMS Displacement 0.005094 0.001200 NO Predicted change in Energy=-5.819830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212075 0.272907 0.172675 2 1 0 -1.836641 -0.740517 0.172975 3 1 0 -3.287962 0.327058 0.254263 4 6 0 -1.433312 1.353970 0.081905 5 1 0 -1.873886 2.355837 0.087878 6 6 0 0.030621 1.337546 -0.030061 7 6 0 0.787588 0.239047 -0.091552 8 1 0 1.864194 0.269174 -0.173489 9 1 0 0.491543 2.329697 -0.063037 10 1 0 0.391648 -0.766035 -0.065448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080334 1.803512 0.000000 4 C 1.335443 2.134911 2.126966 0.000000 5 H 2.111909 3.097747 2.478556 1.094476 0.000000 6 C 2.490832 2.801114 3.480649 1.468300 2.162862 7 C 3.011468 2.813556 4.091142 2.491091 3.405354 8 H 4.090943 3.851714 5.170207 3.480741 4.289023 9 H 3.405216 3.860358 4.289045 2.162896 2.370383 10 H 2.813445 2.241153 3.851830 2.801180 3.860341 6 7 8 9 10 6 C 0.000000 7 C 1.335470 0.000000 8 H 2.126965 1.080141 0.000000 9 H 1.094487 2.111699 2.478331 0.000000 10 H 2.134629 1.080573 1.803254 3.097344 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505652 -0.510690 0.004691 2 1 0 -1.120219 -1.520166 0.024144 3 1 0 -2.585125 -0.468556 -0.004566 4 6 0 -0.734207 0.579339 -0.006192 5 1 0 -1.184944 1.576514 -0.025064 6 6 0 0.734041 0.579271 0.006171 7 6 0 1.505801 -0.510568 -0.004654 8 1 0 2.585073 -0.468424 0.005371 9 1 0 1.184914 1.576400 0.024809 10 1 0 1.120400 -1.519875 -0.024789 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7016926 5.8641212 4.5700045 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 70.7008623034 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 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) = 0.469125344109E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000105199 0.000141599 0.000019509 2 1 0.000007222 0.000012975 0.000006428 3 1 -0.000004767 0.000010389 -0.000002625 4 6 -0.000085364 -0.000229217 -0.000039940 5 1 -0.000018728 0.000043879 -0.000014351 6 6 0.000158032 -0.000182499 0.000007636 7 6 -0.000234970 0.000194929 -0.000009501 8 1 0.000091901 0.000027294 -0.000024435 9 1 0.000005297 0.000063038 0.000041810 10 1 -0.000023822 -0.000082386 0.000015467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234970 RMS 0.000094969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208770 RMS 0.000058826 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 2 3 5 4 7 6 9 8 11 10 12 13 14 15 DE= -1.03D-06 DEPred=-5.82D-07 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.5234D-01 5.5400D-02 Trust test= 1.77D+00 RLast= 1.85D-02 DXMaxT set to 9.06D-02 ITU= 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00005 0.01956 0.02078 0.02498 0.02759 Eigenvalues --- 0.04644 0.05545 0.12796 0.15620 0.16004 Eigenvalues --- 0.16032 0.16116 0.16291 0.21432 0.22574 Eigenvalues --- 0.33027 0.37065 0.37221 0.37427 0.38667 Eigenvalues --- 0.49256 0.59408 0.64836 0.88333 Eigenvalue 1 is 4.59D-05 Eigenvector: D5 D6 D7 D8 D1 1 -0.54173 -0.51753 -0.47254 -0.44834 -0.06828 D4 D12 D11 R8 D10 1 0.06214 -0.04409 -0.03336 0.02355 -0.01853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.15240238D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.27935 0.20529 1.35524 -0.28119 Iteration 1 RMS(Cart)= 0.03989581 RMS(Int)= 0.00072878 Iteration 2 RMS(Cart)= 0.00117236 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 -0.00001 -0.00038 0.00080 0.00043 2.04271 R2 2.04154 0.00001 -0.00021 -0.00026 -0.00047 2.04106 R3 2.52362 -0.00019 -0.00106 0.00135 0.00030 2.52392 R4 2.06826 0.00005 0.00026 -0.00320 -0.00293 2.06533 R5 2.77469 -0.00001 0.00009 -0.00133 -0.00124 2.77344 R6 2.52367 -0.00021 -0.00171 0.00297 0.00126 2.52493 R7 2.06828 0.00006 -0.00119 0.00174 0.00055 2.06883 R8 2.04117 0.00009 0.00054 -0.00441 -0.00387 2.03730 R9 2.04199 0.00009 -0.00133 0.00228 0.00095 2.04294 A1 1.97462 0.00001 0.00085 -0.00127 -0.00043 1.97419 A2 2.16101 -0.00001 -0.00030 -0.00011 -0.00043 2.16059 A3 2.14755 -0.00001 -0.00054 0.00137 0.00081 2.14836 A4 2.10123 -0.00001 -0.00065 0.00200 0.00132 2.10255 A5 2.18651 0.00002 -0.00017 -0.00251 -0.00271 2.18381 A6 1.99545 -0.00001 0.00082 0.00051 0.00131 1.99676 A7 2.18688 -0.00003 -0.00078 0.00336 0.00258 2.18946 A8 1.99548 -0.00001 0.00075 -0.00129 -0.00054 1.99494 A9 2.10082 0.00004 0.00003 -0.00207 -0.00205 2.09878 A10 2.14780 -0.00004 0.00003 0.00219 0.00222 2.15002 A11 2.16071 0.00003 -0.00044 -0.00164 -0.00207 2.15863 A12 1.97468 0.00001 0.00040 -0.00055 -0.00015 1.97454 D1 -3.14060 0.00001 0.00175 0.01059 0.01234 -3.12825 D2 0.00013 0.00000 -0.00067 -0.00031 -0.00098 -0.00085 D3 0.00031 0.00001 0.00083 0.00093 0.00175 0.00207 D4 3.14104 0.00000 -0.00159 -0.00998 -0.01157 3.12947 D5 0.03184 0.00004 -0.01681 0.09648 0.07967 0.11151 D6 -3.11077 0.00003 -0.01690 0.09280 0.07590 -3.03487 D7 -3.11058 0.00003 -0.01910 0.08616 0.06706 -3.04352 D8 0.03000 0.00002 -0.01919 0.08248 0.06329 0.09329 D9 -3.14130 -0.00002 0.00238 -0.00136 0.00102 -3.14028 D10 0.00094 -0.00001 0.00056 0.00209 0.00265 0.00359 D11 0.00136 -0.00001 0.00248 0.00252 0.00500 0.00637 D12 -3.13958 -0.00001 0.00066 0.00597 0.00663 -3.13295 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.119795 0.001800 NO RMS Displacement 0.039895 0.001200 NO Predicted change in Energy=-5.346577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211309 0.274149 0.184847 2 1 0 -1.831510 -0.736733 0.233198 3 1 0 -3.287925 0.326321 0.253841 4 6 0 -1.435094 1.354372 0.064687 5 1 0 -1.876900 2.353526 0.033362 6 6 0 0.030111 1.336333 -0.017929 7 6 0 0.787816 0.239343 -0.106025 8 1 0 1.863968 0.268525 -0.163744 9 1 0 0.494212 2.327811 -0.007286 10 1 0 0.388349 -0.764964 -0.128841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080957 0.000000 3 H 1.080085 1.803234 0.000000 4 C 1.335601 2.135008 2.127358 0.000000 5 H 2.111536 3.097046 2.479750 1.092924 0.000000 6 C 2.488637 2.797552 3.478986 1.467643 2.161945 7 C 3.013398 2.815788 4.092521 2.492741 3.404396 8 H 4.090162 3.850280 5.169111 3.480668 4.287210 9 H 3.402100 3.854639 4.287040 2.162171 2.371600 10 H 2.817158 2.249364 3.853872 2.802495 3.857803 6 7 8 9 10 6 C 0.000000 7 C 1.336138 0.000000 8 H 2.127088 1.078094 0.000000 9 H 1.094775 2.111316 2.478178 0.000000 10 H 2.134499 1.081077 1.801880 3.096973 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505417 -0.511029 0.015143 2 1 0 -1.118994 -1.518274 0.082979 3 1 0 -2.584519 -0.471617 -0.008662 4 6 0 -0.734869 0.579206 -0.023231 5 1 0 -1.184391 1.573808 -0.079628 6 6 0 0.732104 0.578365 0.021095 7 6 0 1.507826 -0.508920 -0.015398 8 1 0 2.584507 -0.467154 0.020661 9 1 0 1.181500 1.574615 0.084838 10 1 0 1.124026 -1.517117 -0.085839 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7147290 5.8590801 4.5710389 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 70.7029056872 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000011 -0.000400 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469070875612E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.000201769 0.000148836 0.000584624 2 1 -0.000030220 0.000085193 -0.000266475 3 1 -0.000128186 0.000044422 -0.000297538 4 6 -0.000119831 -0.001301355 0.000678086 5 1 -0.000333518 0.000673911 -0.000445725 6 6 0.001449725 -0.000358210 -0.000476910 7 6 -0.002064518 0.000429561 0.000045328 8 1 0.000993526 0.000181485 -0.000100998 9 1 -0.000030854 0.000041632 0.000213209 10 1 0.000062107 0.000054526 0.000066399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064518 RMS 0.000619634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119276 RMS 0.000352931 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 2 3 5 4 7 6 9 8 11 10 12 13 14 15 16 DE= -5.45D-06 DEPred=-5.35D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5234D-01 4.3514D-01 Trust test= 1.02D+00 RLast= 1.45D-01 DXMaxT set to 1.52D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00001 0.01929 0.02068 0.02499 0.02762 Eigenvalues --- 0.04637 0.05087 0.12730 0.15325 0.16002 Eigenvalues --- 0.16019 0.16127 0.16382 0.21092 0.22732 Eigenvalues --- 0.33354 0.37042 0.37222 0.37426 0.38906 Eigenvalues --- 0.52119 0.59501 0.64831 2.12513 Eigenvalue 1 is 7.67D-06 Eigenvector: D5 D6 D7 D8 D1 1 -0.53801 -0.51426 -0.47720 -0.45345 -0.06278 D4 D12 D11 R8 R4 1 0.05478 -0.04159 -0.03031 0.02666 0.02035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.51801915D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.23063 0.52565 0.00000 1.03448 -0.32950 Iteration 1 RMS(Cart)= 0.01287250 RMS(Int)= 0.00007441 Iteration 2 RMS(Cart)= 0.00011473 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04271 -0.00010 -0.00084 0.00114 0.00029 2.04300 R2 2.04106 0.00011 0.00025 -0.00036 -0.00011 2.04095 R3 2.52392 -0.00025 -0.00109 0.00191 0.00082 2.52474 R4 2.06533 0.00076 0.00323 -0.00452 -0.00129 2.06404 R5 2.77344 0.00042 0.00141 -0.00189 -0.00048 2.77296 R6 2.52493 -0.00112 -0.00283 0.00407 0.00124 2.52617 R7 2.06883 0.00003 -0.00225 0.00212 -0.00013 2.06869 R8 2.03730 0.00100 0.00446 -0.00611 -0.00165 2.03565 R9 2.04294 -0.00008 -0.00281 0.00297 0.00016 2.04310 A1 1.97419 0.00006 0.00142 -0.00163 -0.00020 1.97399 A2 2.16059 0.00001 0.00011 -0.00022 -0.00009 2.16049 A3 2.14836 -0.00006 -0.00148 0.00174 0.00028 2.14864 A4 2.10255 -0.00013 -0.00203 0.00264 0.00062 2.10317 A5 2.18381 0.00027 0.00255 -0.00336 -0.00079 2.18301 A6 1.99676 -0.00013 -0.00042 0.00056 0.00016 1.99691 A7 2.18946 -0.00046 -0.00358 0.00467 0.00108 2.19054 A8 1.99494 0.00017 0.00161 -0.00185 -0.00025 1.99469 A9 2.09878 0.00029 0.00199 -0.00283 -0.00084 2.09793 A10 2.15002 -0.00023 -0.00227 0.00269 0.00042 2.15044 A11 2.15863 0.00015 0.00152 -0.00213 -0.00061 2.15802 A12 1.97454 0.00008 0.00076 -0.00057 0.00019 1.97473 D1 -3.12825 -0.00038 -0.01328 0.01497 0.00169 -3.12656 D2 -0.00085 -0.00006 0.00073 -0.00017 0.00056 -0.00030 D3 0.00207 0.00010 -0.00131 0.00155 0.00024 0.00231 D4 3.12947 0.00042 0.01270 -0.01360 -0.00090 3.12857 D5 0.11151 -0.00007 -0.10660 0.13127 0.02467 0.13618 D6 -3.03487 -0.00003 -0.10252 0.12622 0.02371 -3.01116 D7 -3.04352 0.00023 -0.09335 0.11695 0.02360 -3.01992 D8 0.09329 0.00027 -0.08926 0.11190 0.02264 0.11593 D9 -3.14028 -0.00003 0.00215 -0.00255 -0.00041 -3.14068 D10 0.00359 -0.00004 -0.00166 0.00191 0.00026 0.00385 D11 0.00637 -0.00007 -0.00216 0.00277 0.00061 0.00698 D12 -3.13295 -0.00008 -0.00596 0.00723 0.00127 -3.13168 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.037384 0.001800 NO RMS Displacement 0.012876 0.001200 NO Predicted change in Energy=-1.877702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211621 0.274618 0.189401 2 1 0 -1.830935 -0.735262 0.252831 3 1 0 -3.288566 0.326261 0.252501 4 6 0 -1.435547 1.354447 0.060296 5 1 0 -1.877188 2.352404 0.015219 6 6 0 0.029854 1.335780 -0.013714 7 6 0 0.788486 0.239391 -0.110795 8 1 0 1.864090 0.268780 -0.161965 9 1 0 0.494604 2.326627 0.010961 10 1 0 0.388539 -0.764363 -0.148624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081112 0.000000 3 H 1.080027 1.803196 0.000000 4 C 1.336035 2.135482 2.127860 0.000000 5 H 2.111724 3.097140 2.480634 1.092244 0.000000 6 C 2.488279 2.796926 3.478780 1.467388 2.161289 7 C 3.015295 2.818429 4.094128 2.493782 3.403898 8 H 4.090832 3.851411 5.169617 3.480758 4.286028 9 H 3.400917 3.852505 4.286278 2.161724 2.371936 10 H 2.820386 2.255677 3.856353 2.803621 3.856760 6 7 8 9 10 6 C 0.000000 7 C 1.336793 0.000000 8 H 2.127178 1.077221 0.000000 9 H 1.094706 2.111338 2.477929 0.000000 10 H 2.134819 1.081161 1.801336 3.096924 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505939 -0.511073 0.018585 2 1 0 -1.119719 -1.517410 0.101794 3 1 0 -2.584843 -0.472425 -0.011934 4 6 0 -0.735037 0.579118 -0.028109 5 1 0 -1.183427 1.572589 -0.098515 6 6 0 0.731357 0.577956 0.025898 7 6 0 1.509121 -0.508364 -0.018903 8 1 0 2.584643 -0.466177 0.024442 9 1 0 1.179844 1.573513 0.104033 10 1 0 1.126491 -1.515911 -0.104649 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7181978 5.8535194 4.5697144 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 70.6975863400 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000015 -0.000132 Ang= -0.02 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) = 0.469053483756E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-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 0.000528992 0.000510189 0.000620046 2 1 -0.000034528 0.000181449 -0.000303666 3 1 -0.000125875 0.000074674 -0.000324801 4 6 -0.000376711 -0.002153153 0.000758103 5 1 -0.000493546 0.000929084 -0.000498670 6 6 0.002149810 -0.000944532 -0.000556310 7 6 -0.003085571 0.000985220 0.000093334 8 1 0.001378482 0.000227851 -0.000106340 9 1 -0.000006259 0.000092559 0.000242818 10 1 0.000065206 0.000096660 0.000075487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085571 RMS 0.000935587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010501 RMS 0.000541192 Search for a local minimum. Step number 17 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 DE= -1.74D-06 DEPred=-1.88D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 2.5621D-01 1.4254D-01 Trust test= 9.26D-01 RLast= 4.75D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00001 0.01889 0.02077 0.02499 0.02760 Eigenvalues --- 0.04627 0.04854 0.12505 0.14922 0.16000 Eigenvalues --- 0.16023 0.16110 0.16368 0.21041 0.22646 Eigenvalues --- 0.33282 0.36961 0.37225 0.37464 0.38676 Eigenvalues --- 0.50792 0.59644 0.65611 1.69668 Eigenvalue 1 is 5.26D-06 Eigenvector: D5 D6 D7 D8 D1 1 0.53960 0.51656 0.47510 0.45206 0.06709 D4 D12 R8 D11 R4 1 -0.05713 0.03434 -0.02412 0.02383 -0.01883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.09073620D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.89533 -4.56305 -1.72425 0.00000 3.39197 Iteration 1 RMS(Cart)= 0.00580173 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04300 -0.00020 -0.00055 0.00045 -0.00010 2.04291 R2 2.04095 0.00011 0.00090 -0.00079 0.00011 2.04106 R3 2.52474 -0.00083 -0.00127 0.00053 -0.00073 2.52401 R4 2.06404 0.00107 0.00483 -0.00409 0.00074 2.06478 R5 2.77296 0.00051 0.00183 -0.00155 0.00028 2.77324 R6 2.52617 -0.00201 -0.00278 0.00163 -0.00116 2.52502 R7 2.06869 0.00009 -0.00006 0.00018 0.00012 2.06881 R8 2.03565 0.00139 0.00674 -0.00563 0.00111 2.03676 R9 2.04310 -0.00012 -0.00041 0.00057 0.00016 2.04326 A1 1.97399 0.00010 0.00072 -0.00037 0.00036 1.97435 A2 2.16049 -0.00001 0.00069 -0.00087 -0.00016 2.16033 A3 2.14864 -0.00009 -0.00137 0.00116 -0.00018 2.14846 A4 2.10317 -0.00018 -0.00234 0.00240 0.00009 2.10326 A5 2.18301 0.00028 0.00526 -0.00520 0.00009 2.18311 A6 1.99691 -0.00010 -0.00284 0.00266 -0.00015 1.99676 A7 2.19054 -0.00069 -0.00375 0.00270 -0.00104 2.18950 A8 1.99469 0.00028 -0.00028 0.00013 -0.00015 1.99455 A9 2.09793 0.00041 0.00403 -0.00285 0.00119 2.09912 A10 2.15044 -0.00027 -0.00461 0.00386 -0.00075 2.14969 A11 2.15802 0.00015 0.00451 -0.00390 0.00062 2.15864 A12 1.97473 0.00011 0.00010 0.00003 0.00013 1.97486 D1 -3.12656 -0.00041 -0.01201 0.01012 -0.00190 -3.12846 D2 -0.00030 -0.00008 0.00112 -0.00091 0.00022 -0.00008 D3 0.00231 0.00011 -0.00112 0.00122 0.00010 0.00240 D4 3.12857 0.00044 0.01201 -0.00980 0.00221 3.13078 D5 0.13618 -0.00005 -0.11454 0.10348 -0.01107 0.12511 D6 -3.01116 -0.00001 -0.10900 0.09862 -0.01037 -3.02153 D7 -3.01992 0.00026 -0.10210 0.09305 -0.00906 -3.02898 D8 0.11593 0.00030 -0.09656 0.08819 -0.00837 0.10756 D9 -3.14068 -0.00002 -0.00638 0.00505 -0.00134 3.14117 D10 0.00385 -0.00004 -0.00892 0.00718 -0.00175 0.00210 D11 0.00698 -0.00007 -0.01223 0.01016 -0.00206 0.00491 D12 -3.13168 -0.00008 -0.01477 0.01228 -0.00248 -3.13416 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.018885 0.001800 NO RMS Displacement 0.005801 0.001200 NO Predicted change in Energy=-1.978546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210962 0.274404 0.187647 2 1 0 -1.830168 -0.735781 0.244313 3 1 0 -3.287897 0.325954 0.251944 4 6 0 -1.435230 1.354500 0.062813 5 1 0 -1.876975 2.353052 0.022765 6 6 0 0.030110 1.336103 -0.015268 7 6 0 0.787481 0.239274 -0.108748 8 1 0 1.863453 0.268638 -0.164373 9 1 0 0.494389 2.327368 0.003647 10 1 0 0.387517 -0.764831 -0.138630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081060 0.000000 3 H 1.080083 1.803417 0.000000 4 C 1.335646 2.134993 2.127452 0.000000 5 H 2.111755 3.097123 2.480393 1.092634 0.000000 6 C 2.488128 2.796555 3.478645 1.467534 2.161621 7 C 3.013261 2.815576 4.092226 2.492710 3.403627 8 H 4.089597 3.849509 5.168463 3.480232 4.286094 9 H 3.401094 3.852840 4.286374 2.161806 2.371580 10 H 2.817545 2.250692 3.853703 2.802597 3.856834 6 7 8 9 10 6 C 0.000000 7 C 1.336182 0.000000 8 H 2.126702 1.077809 0.000000 9 H 1.094769 2.111556 2.478091 0.000000 10 H 2.134685 1.081245 1.801974 3.097315 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505219 -0.511030 0.017148 2 1 0 -1.118430 -1.517623 0.093670 3 1 0 -2.584218 -0.472332 -0.011903 4 6 0 -0.734879 0.579242 -0.025677 5 1 0 -1.183686 1.573295 -0.091102 6 6 0 0.731817 0.578192 0.023890 7 6 0 1.507842 -0.508757 -0.017486 8 1 0 2.584135 -0.466686 0.021168 9 1 0 1.180503 1.574185 0.095989 10 1 0 1.124333 -1.516721 -0.095075 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7127407 5.8595774 4.5722539 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 70.7047302414 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000013 0.000082 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) = 0.469015892366E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.000200506 0.000181501 0.000552845 2 1 -0.000059963 0.000126855 -0.000247587 3 1 -0.000116061 0.000041505 -0.000263415 4 6 -0.000168315 -0.001521760 0.000621422 5 1 -0.000418522 0.000770398 -0.000426547 6 6 0.001555808 -0.000370876 -0.000419884 7 6 -0.002241283 0.000451922 0.000048260 8 1 0.001141270 0.000149085 -0.000073910 9 1 0.000014311 0.000030266 0.000178837 10 1 0.000092249 0.000141104 0.000029978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241283 RMS 0.000672858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180695 RMS 0.000386878 Search for a local minimum. Step number 18 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 18 DE= -3.76D-06 DEPred=-1.98D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.5621D-01 6.1006D-02 Trust test= 1.90D+00 RLast= 2.03D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.01224 0.02145 0.02499 0.02739 Eigenvalues --- 0.02794 0.04659 0.10539 0.13800 0.15883 Eigenvalues --- 0.16015 0.16037 0.16319 0.19086 0.22137 Eigenvalues --- 0.32236 0.36254 0.37227 0.37474 0.38114 Eigenvalues --- 0.50033 0.60883 0.64087 1.10390 Eigenvalue 1 is 1.12D-06 Eigenvector: D5 D7 D6 D8 D9 1 0.50881 0.50143 0.49476 0.48737 -0.04259 D10 D11 D1 R8 R4 1 -0.03325 -0.02772 0.02626 -0.02161 -0.01996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.82546261D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.04360 0.29905 1.27205 1.47250 0.00000 Iteration 1 RMS(Cart)= 0.06212574 RMS(Int)= 0.00173647 Iteration 2 RMS(Cart)= 0.00276143 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04291 -0.00015 -0.00113 0.00043 -0.00070 2.04221 R2 2.04106 0.00010 0.00067 -0.00015 0.00052 2.04158 R3 2.52401 -0.00029 -0.00046 -0.00025 -0.00071 2.52330 R4 2.06478 0.00089 0.00561 -0.00178 0.00382 2.06860 R5 2.77324 0.00057 0.00231 -0.00116 0.00115 2.77439 R6 2.52502 -0.00118 -0.00174 0.00006 -0.00169 2.52333 R7 2.06881 0.00004 -0.00081 0.00058 -0.00023 2.06859 R8 2.03676 0.00115 0.00684 -0.00222 0.00462 2.04138 R9 2.04326 -0.00017 -0.00232 0.00112 -0.00120 2.04206 A1 1.97435 0.00004 0.00008 0.00004 0.00012 1.97448 A2 2.16033 0.00003 0.00138 -0.00054 0.00085 2.16118 A3 2.14846 -0.00007 -0.00140 0.00047 -0.00093 2.14753 A4 2.10326 -0.00021 -0.00392 0.00145 -0.00246 2.10080 A5 2.18311 0.00035 0.00588 -0.00201 0.00388 2.18698 A6 1.99676 -0.00013 -0.00189 0.00053 -0.00135 1.99540 A7 2.18950 -0.00047 -0.00361 0.00111 -0.00250 2.18701 A8 1.99455 0.00022 0.00192 -0.00110 0.00082 1.99537 A9 2.09912 0.00025 0.00171 -0.00002 0.00169 2.10081 A10 2.14969 -0.00018 -0.00215 0.00025 -0.00190 2.14779 A11 2.15864 0.00012 0.00286 -0.00045 0.00241 2.16105 A12 1.97486 0.00006 -0.00070 0.00020 -0.00050 1.97435 D1 -3.12846 -0.00034 -0.01704 0.00339 -0.01365 3.14107 D2 -0.00008 -0.00007 -0.00074 0.00084 0.00010 0.00002 D3 0.00240 0.00009 -0.00353 0.00071 -0.00282 -0.00042 D4 3.13078 0.00037 0.01277 -0.00184 0.01093 -3.14147 D5 0.12511 -0.00003 -0.15135 0.02933 -0.12203 0.00309 D6 -3.02153 0.00000 -0.14526 0.02809 -0.11717 -3.13871 D7 -3.02898 0.00023 -0.13594 0.02692 -0.10902 -3.13800 D8 0.10756 0.00026 -0.12985 0.02569 -0.10416 0.00339 D9 3.14117 0.00000 0.00368 -0.00357 0.00011 3.14127 D10 0.00210 -0.00001 0.00072 -0.00314 -0.00241 -0.00031 D11 0.00491 -0.00003 -0.00276 -0.00226 -0.00502 -0.00011 D12 -3.13416 -0.00004 -0.00571 -0.00183 -0.00753 3.14149 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.182747 0.001800 NO RMS Displacement 0.062116 0.001200 NO Predicted change in Energy=-4.100656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212623 0.272860 0.167075 2 1 0 -1.839080 -0.741075 0.150119 3 1 0 -3.287941 0.327529 0.255842 4 6 0 -1.432760 1.353761 0.086962 5 1 0 -1.872221 2.356088 0.109081 6 6 0 0.030237 1.337351 -0.034766 7 6 0 0.788101 0.239162 -0.085973 8 1 0 1.864149 0.269447 -0.176255 9 1 0 0.489775 2.329648 -0.084052 10 1 0 0.394083 -0.766089 -0.041925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080689 0.000000 3 H 1.080359 1.803412 0.000000 4 C 1.335272 2.134813 2.126821 0.000000 5 H 2.111652 3.097613 2.478074 1.094657 0.000000 6 C 2.490844 2.801497 3.480589 1.468144 2.162837 7 C 3.011564 2.814015 4.091304 2.490876 3.405398 8 H 4.091205 3.852477 5.170504 3.480608 4.289050 9 H 3.405348 3.861055 4.288956 2.162809 2.370026 10 H 2.813896 2.241544 3.852527 2.801380 3.860949 6 7 8 9 10 6 C 0.000000 7 C 1.335290 0.000000 8 H 2.126892 1.080253 0.000000 9 H 1.094650 2.111667 2.478272 0.000000 10 H 2.134688 1.080611 1.803185 3.097502 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505758 -0.510564 0.000455 2 1 0 -1.120771 -1.520351 0.002257 3 1 0 -2.585277 -0.467969 -0.000585 4 6 0 -0.734084 0.579147 -0.000517 5 1 0 -1.185055 1.576591 -0.002847 6 6 0 0.734060 0.579169 0.000665 7 6 0 1.505805 -0.510513 -0.000483 8 1 0 2.585227 -0.468138 0.000165 9 1 0 1.184966 1.576635 0.002445 10 1 0 1.120769 -1.520198 -0.002151 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7088725 5.8639647 4.5699366 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 70.7017760968 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000010 0.000464 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142578051E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.000026908 -0.000045748 0.000001204 2 1 0.000023052 -0.000011508 0.000011806 3 1 -0.000005031 0.000008806 0.000001715 4 6 -0.000123578 0.000045241 -0.000032211 5 1 0.000025101 -0.000000174 0.000020727 6 6 0.000145196 0.000041794 -0.000008774 7 6 -0.000032885 -0.000013640 0.000007174 8 1 0.000052920 0.000030023 -0.000000625 9 1 -0.000018281 0.000002734 0.000001759 10 1 -0.000039588 -0.000057529 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145196 RMS 0.000043320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107217 RMS 0.000030361 Search for a local minimum. Step number 19 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 18 19 DE= 1.27D-05 DEPred=-4.10D-05 R=-3.09D-01 Trust test=-3.09D-01 RLast= 2.28D-01 DXMaxT set to 7.62D-02 ITU= -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- -0.04316 0.00000 0.01403 0.02116 0.02494 Eigenvalues --- 0.02706 0.04618 0.09359 0.10970 0.15460 Eigenvalues --- 0.15961 0.16020 0.16316 0.16789 0.18999 Eigenvalues --- 0.26920 0.29433 0.36666 0.37219 0.37301 Eigenvalues --- 0.39976 0.56618 0.60030 0.67511 Eigenvalue 2 is 2.65D-07 Eigenvector: D5 D6 D7 D8 D1 1 0.56789 0.53890 0.43130 0.40232 0.13208 D4 D12 D11 R8 A7 1 -0.12608 0.03633 0.02688 -0.02660 0.02152 Use linear search instead of GDIIS. RFO step: Lambda=-4.31629384D-02 EMin=-4.31629354D-02 I= 1 Eig= -4.32D-02 Dot1= -2.05D-06 I= 1 Stepn= -1.90D-01 RXN= 1.90D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.05D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.90D-01 in eigenvector direction(s). Step.Grad= -5.05D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.076) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02956857 RMS(Int)= 0.00124785 Iteration 2 RMS(Cart)= 0.00147353 RMS(Int)= 0.00055168 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00055168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00002 0.00000 -0.00399 -0.00399 2.03822 R2 2.04158 0.00001 0.00000 0.00399 0.00399 2.04557 R3 2.52330 0.00005 0.00000 0.00514 0.00514 2.52844 R4 2.06860 -0.00001 0.00000 0.02883 0.02883 2.09743 R5 2.77439 0.00011 0.00000 0.01924 0.01924 2.79363 R6 2.52333 0.00002 0.00000 -0.00787 -0.00787 2.51546 R7 2.06859 -0.00001 0.00000 -0.01529 -0.01529 2.05330 R8 2.04138 0.00005 0.00000 0.04323 0.04323 2.08461 R9 2.04206 0.00007 0.00000 -0.01480 -0.01480 2.02726 A1 1.97448 0.00002 0.00000 0.00850 0.00699 1.98147 A2 2.16118 -0.00002 0.00000 -0.00092 -0.00242 2.15876 A3 2.14753 0.00000 0.00000 -0.00759 -0.00910 2.13843 A4 2.10080 0.00004 0.00000 0.00066 -0.00037 2.10043 A5 2.18698 -0.00003 0.00000 0.00952 0.00850 2.19549 A6 1.99540 -0.00001 0.00000 -0.01022 -0.01123 1.98417 A7 2.18701 -0.00004 0.00000 -0.04018 -0.04018 2.14683 A8 1.99537 0.00000 0.00000 0.01307 0.01306 2.00843 A9 2.10081 0.00004 0.00000 0.02711 0.02710 2.12791 A10 2.14779 -0.00003 0.00000 -0.01811 -0.01811 2.12968 A11 2.16105 0.00000 0.00000 0.00891 0.00891 2.16995 A12 1.97435 0.00003 0.00000 0.00920 0.00920 1.98356 D1 3.14107 0.00002 0.00000 -0.09537 -0.09539 3.04568 D2 0.00002 0.00000 0.00000 -0.00605 -0.00590 -0.00589 D3 -0.00042 0.00001 0.00000 0.01344 0.01329 0.01288 D4 -3.14147 -0.00001 0.00000 0.10276 0.10278 -3.03869 D5 0.00309 0.00001 0.00000 -0.02408 -0.02394 -0.02085 D6 -3.13871 0.00001 0.00000 -0.01701 -0.01690 3.12757 D7 -3.13800 -0.00001 0.00000 0.06048 0.06038 -3.07762 D8 0.00339 -0.00001 0.00000 0.06756 0.06741 0.07080 D9 3.14127 0.00000 0.00000 -0.00483 -0.00481 3.13646 D10 -0.00031 0.00001 0.00000 -0.00391 -0.00389 -0.00420 D11 -0.00011 0.00000 0.00000 -0.01230 -0.01231 -0.01242 D12 3.14149 0.00000 0.00000 -0.01137 -0.01139 3.13010 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.076364 0.001800 NO RMS Displacement 0.029939 0.001200 NO Predicted change in Energy=-7.842253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203067 0.262253 0.197573 2 1 0 -1.826055 -0.747024 0.147020 3 1 0 -3.283877 0.319451 0.215432 4 6 0 -1.426297 1.349193 0.123995 5 1 0 -1.880133 2.361530 0.090628 6 6 0 0.044186 1.352326 -0.028035 7 6 0 0.769439 0.237660 -0.086541 8 1 0 1.865984 0.258833 -0.205014 9 1 0 0.499357 2.337427 -0.082864 10 1 0 0.362182 -0.752965 -0.026083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078580 0.000000 3 H 1.082470 1.807566 0.000000 4 C 1.337993 2.134119 2.125873 0.000000 5 H 2.126661 3.109536 2.481161 1.109912 0.000000 6 C 2.507848 2.817040 3.493152 1.478324 2.176138 7 C 2.986155 2.785812 4.065372 2.470039 3.400360 8 H 4.088920 3.842764 5.167352 3.483712 4.306058 9 H 3.418785 3.869655 4.298148 2.174291 2.385928 10 H 2.767886 2.195081 3.808169 2.764100 3.839489 6 7 8 9 10 6 C 0.000000 7 C 1.331126 0.000000 8 H 2.132135 1.103130 0.000000 9 H 1.086560 2.117069 2.490612 0.000000 10 H 2.129172 1.072778 1.821311 3.093957 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504231 -0.507551 0.010573 2 1 0 -1.121847 -1.515756 -0.014684 3 1 0 -2.582340 -0.452135 -0.069114 4 6 0 -0.726514 0.581180 0.017517 5 1 0 -1.177806 1.593100 -0.047735 6 6 0 0.751685 0.587906 -0.000539 7 6 0 1.481841 -0.525090 -0.003095 8 1 0 2.584559 -0.501191 -0.021471 9 1 0 1.207664 1.574149 -0.004997 10 1 0 1.073081 -1.516836 0.011264 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4198392 5.9192161 4.5899967 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 70.6845614151 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000015 -0.000003 0.004007 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) = 0.481539274288E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 0.001783364 0.005779416 -0.006960694 2 1 0.000129205 -0.000921019 0.003196651 3 1 0.001171073 -0.000503195 0.003350555 4 6 -0.000567840 0.006253142 -0.006248115 5 1 0.002934672 -0.007108887 0.003311116 6 6 -0.012914711 -0.002503968 0.004694862 7 6 0.017406072 0.001498412 -0.002002001 8 1 -0.010247540 -0.001301729 0.001131542 9 1 0.000911444 0.002079686 -0.000524089 10 1 -0.000605739 -0.003271858 0.000050173 ------------------------------------------------------------------- Cartesian Forces: Max 0.017406072 RMS 0.005435564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010332880 RMS 0.003436439 Search for a local minimum. Step number 20 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 ITU= 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92650. Iteration 1 RMS(Cart)= 0.06329708 RMS(Int)= 0.00279819 Iteration 2 RMS(Cart)= 0.00362758 RMS(Int)= 0.00004713 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00004680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03822 0.00076 0.00434 0.00000 0.00434 2.04256 R2 2.04557 -0.00114 -0.00418 0.00000 -0.00418 2.04139 R3 2.52844 -0.00535 -0.00411 0.00000 -0.00411 2.52433 R4 2.09743 -0.00778 -0.03025 0.00000 -0.03025 2.06718 R5 2.79363 -0.00577 -0.01889 0.00000 -0.01889 2.77474 R6 2.51546 0.00618 0.00885 0.00000 0.00885 2.52432 R7 2.05330 0.00229 0.01437 0.00000 0.01437 2.06767 R8 2.08461 -0.01033 -0.04433 0.00000 -0.04433 2.04028 R9 2.02726 0.00325 0.01483 0.00000 0.01483 2.04208 A1 1.98147 -0.00062 -0.00659 0.00000 -0.00647 1.97500 A2 2.15876 0.00043 0.00146 0.00000 0.00158 2.16034 A3 2.13843 0.00066 0.00929 0.00000 0.00941 2.14784 A4 2.10043 -0.00028 0.00262 0.00000 0.00271 2.10314 A5 2.19549 -0.00026 -0.01147 0.00000 -0.01138 2.18411 A6 1.98417 0.00075 0.01166 0.00000 0.01176 1.99592 A7 2.14683 0.00587 0.03954 0.00000 0.03954 2.18637 A8 2.00843 -0.00294 -0.01286 0.00000 -0.01286 1.99557 A9 2.12791 -0.00292 -0.02667 0.00000 -0.02667 2.10124 A10 2.12968 0.00107 0.01854 0.00000 0.01854 2.14822 A11 2.16995 0.00017 -0.01048 0.00000 -0.01048 2.15947 A12 1.98356 -0.00124 -0.00806 0.00000 -0.00806 1.97550 D1 3.04568 0.00422 0.10103 0.00000 0.10103 -3.13647 D2 -0.00589 0.00126 0.00538 0.00000 0.00537 -0.00051 D3 0.01288 -0.00142 -0.00970 0.00000 -0.00970 0.00318 D4 -3.03869 -0.00439 -0.10535 0.00000 -0.10536 3.13913 D5 -0.02085 0.00145 0.13524 0.00000 0.13523 0.11438 D6 3.12757 0.00118 0.12422 0.00000 0.12422 -3.03140 D7 -3.07762 -0.00130 0.04507 0.00000 0.04507 -3.03255 D8 0.07080 -0.00157 0.03405 0.00000 0.03406 0.10486 D9 3.13646 -0.00014 0.00436 0.00000 0.00436 3.14082 D10 -0.00420 -0.00009 0.00584 0.00000 0.00583 0.00163 D11 -0.01242 0.00015 0.01606 0.00000 0.01606 0.00364 D12 3.13010 0.00021 0.01753 0.00000 0.01754 -3.13555 Item Value Threshold Converged? Maximum Force 0.010333 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.197992 0.001800 NO RMS Displacement 0.063974 0.001200 NO Predicted change in Energy=-1.989642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210285 0.273562 0.188712 2 1 0 -1.829688 -0.736924 0.237302 3 1 0 -3.287579 0.325187 0.249803 4 6 0 -1.434594 1.354328 0.067639 5 1 0 -1.877273 2.353884 0.028293 6 6 0 0.031241 1.337456 -0.016201 7 6 0 0.786010 0.239117 -0.107652 8 1 0 1.863599 0.267886 -0.168163 9 1 0 0.495104 2.328339 -0.002767 10 1 0 0.385183 -0.764151 -0.130855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080878 0.000000 3 H 1.080259 1.803797 0.000000 4 C 1.335819 2.134999 2.127409 0.000000 5 H 2.112906 3.098232 2.480654 1.093904 0.000000 6 C 2.489638 2.798280 3.479944 1.468327 2.162760 7 C 3.011113 2.813098 4.090148 2.491085 3.403498 8 H 4.089490 3.848949 5.168425 3.480522 4.287669 9 H 3.402632 3.854624 4.287785 2.162727 2.372718 10 H 2.813437 2.245425 3.849772 2.799811 3.855669 6 7 8 9 10 6 C 0.000000 7 C 1.335810 0.000000 8 H 2.127113 1.079670 0.000000 9 H 1.094166 2.111984 2.479032 0.000000 10 H 2.134285 1.080623 1.803387 3.097092 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505092 -0.510765 0.016698 2 1 0 -1.118581 -1.517802 0.085849 3 1 0 -2.584124 -0.471161 -0.016160 4 6 0 -0.734292 0.579530 -0.022504 5 1 0 -1.183325 1.574870 -0.088020 6 6 0 0.733356 0.579015 0.022159 7 6 0 1.505838 -0.510097 -0.016506 8 1 0 2.584188 -0.469323 0.017958 9 1 0 1.182817 1.574395 0.088506 10 1 0 1.120165 -1.517074 -0.087217 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6881226 5.8645553 4.5734030 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 70.7030699344 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000017 0.000343 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000013 0.000092 -0.004128 Ang= 0.47 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) = 0.468935928520E-01 A.U. after 8 cycles NFock= 7 Conv=0.37D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317468 0.000567653 -0.000013468 2 1 -0.000046824 0.000079779 0.000011743 3 1 -0.000005350 0.000020162 -0.000001023 4 6 -0.000175389 -0.000975285 0.000143754 5 1 -0.000168200 0.000174556 -0.000140534 6 6 0.000446577 -0.000526144 -0.000087882 7 6 -0.000774707 0.000552442 -0.000028561 8 1 0.000277137 0.000034445 -0.000033465 9 1 0.000084158 0.000177483 0.000136747 10 1 0.000045130 -0.000105091 0.000012689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975285 RMS 0.000319022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694430 RMS 0.000199204 Search for a local minimum. Step number 21 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 21 ITU= 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00125 0.00012 0.02032 0.02465 0.02645 Eigenvalues --- 0.02840 0.04666 0.09655 0.11475 0.12550 Eigenvalues --- 0.15740 0.16030 0.16089 0.16975 0.17245 Eigenvalues --- 0.26595 0.30887 0.36691 0.36955 0.37265 Eigenvalues --- 0.38998 0.55978 0.59104 0.65863 RFO step: Lambda=-1.29516213D-03 EMin=-1.24828010D-03 I= 1 Eig= -1.25D-03 Dot1= 4.68D-05 I= 1 Stepn= 1.90D-01 RXN= 1.90D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.68D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.90D-01 in eigenvector direction(s). Step.Grad= -2.62D-05. Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.05094353 RMS(Int)= 0.00136891 Iteration 2 RMS(Cart)= 0.00211132 RMS(Int)= 0.00013537 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00013536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04256 -0.00009 0.00000 -0.00582 -0.00582 2.03674 R2 2.04139 0.00001 0.00000 -0.00225 -0.00225 2.03915 R3 2.52433 -0.00069 0.00000 -0.00663 -0.00663 2.51770 R4 2.06718 0.00023 0.00000 0.00930 0.00930 2.07648 R5 2.77474 0.00008 0.00000 0.00366 0.00366 2.77839 R6 2.52432 -0.00065 0.00000 -0.01226 -0.01226 2.51206 R7 2.06767 0.00020 0.00000 -0.01148 -0.01148 2.05619 R8 2.04028 0.00028 0.00000 0.01384 0.01384 2.05412 R9 2.04208 0.00008 0.00000 -0.01575 -0.01575 2.02633 A1 1.97500 0.00000 0.00000 0.00479 0.00473 1.97973 A2 2.16034 0.00004 0.00000 0.00055 0.00048 2.16082 A3 2.14784 -0.00004 0.00000 -0.00537 -0.00543 2.14241 A4 2.10314 -0.00022 0.00000 -0.01067 -0.01106 2.09208 A5 2.18411 0.00029 0.00000 0.00386 0.00347 2.18758 A6 1.99592 -0.00007 0.00000 0.00656 0.00616 2.00208 A7 2.18637 -0.00002 0.00000 -0.01031 -0.01031 2.17606 A8 1.99557 0.00000 0.00000 0.01368 0.01368 2.00925 A9 2.10124 0.00002 0.00000 -0.00339 -0.00339 2.09785 A10 2.14822 -0.00009 0.00000 0.00895 0.00895 2.15716 A11 2.15947 0.00013 0.00000 -0.00852 -0.00852 2.15094 A12 1.97550 -0.00004 0.00000 -0.00042 -0.00042 1.97507 D1 -3.13647 -0.00001 0.00000 0.03420 0.03407 -3.10240 D2 -0.00051 0.00003 0.00000 -0.02122 -0.02110 -0.02161 D3 0.00318 -0.00002 0.00000 0.01162 0.01149 0.01467 D4 3.13913 0.00002 0.00000 -0.04381 -0.04368 3.09545 D5 0.11438 0.00008 0.00000 0.11097 0.11111 0.22548 D6 -3.03140 0.00009 0.00000 0.10687 0.10699 -2.92441 D7 -3.03255 0.00012 0.00000 0.05851 0.05839 -2.97416 D8 0.10486 0.00012 0.00000 0.05440 0.05427 0.15914 D9 3.14082 -0.00001 0.00000 0.01458 0.01459 -3.12777 D10 0.00163 -0.00001 0.00000 0.01021 0.01022 0.01185 D11 0.00364 -0.00002 0.00000 0.01888 0.01887 0.02251 D12 -3.13555 -0.00002 0.00000 0.01451 0.01450 -3.12105 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.158607 0.001800 NO RMS Displacement 0.050811 0.001200 NO Predicted change in Energy=-6.955118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206790 0.271988 0.199994 2 1 0 -1.825220 -0.730396 0.306168 3 1 0 -3.282366 0.330673 0.263882 4 6 0 -1.435057 1.345097 0.032927 5 1 0 -1.891380 2.342603 -0.031603 6 6 0 0.034657 1.337827 -0.006536 7 6 0 0.782699 0.245397 -0.125418 8 1 0 1.869501 0.259296 -0.140283 9 1 0 0.503443 2.317376 0.061766 10 1 0 0.372230 -0.741177 -0.214787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077795 0.000000 3 H 1.079069 1.803034 0.000000 4 C 1.332309 2.129451 2.120129 0.000000 5 H 2.107266 3.092215 2.463741 1.098824 0.000000 6 C 2.490532 2.799013 3.477086 1.470261 2.172515 7 C 3.007265 2.817744 4.084554 2.480495 3.399673 8 H 4.090488 3.850944 5.168189 3.482681 4.300721 9 H 3.398247 3.843348 4.280210 2.168857 2.396775 10 H 2.801766 2.258384 3.838497 2.771316 3.829777 6 7 8 9 10 6 C 0.000000 7 C 1.329325 0.000000 8 H 2.132550 1.086992 0.000000 9 H 1.088091 2.099076 2.478433 0.000000 10 H 2.116503 1.072287 1.802309 3.073833 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505192 -0.507248 0.030053 2 1 0 -1.126097 -1.508585 0.153564 3 1 0 -2.582657 -0.457128 -0.000716 4 6 0 -0.730757 0.573848 -0.050743 5 1 0 -1.187954 1.569091 -0.139484 6 6 0 0.736690 0.577470 0.040111 7 6 0 1.501483 -0.507589 -0.029478 8 1 0 2.585180 -0.485877 0.052273 9 1 0 1.189332 1.558982 0.165375 10 1 0 1.108852 -1.495367 -0.170666 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8651761 5.8656879 4.5930463 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 70.7719992691 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000045 0.000975 Ang= -0.11 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) = 0.471619906691E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.001506336 -0.001621906 0.001191544 2 1 0.000176337 -0.001730501 -0.000436157 3 1 -0.001047171 -0.000620893 -0.000797236 4 6 0.001709915 0.006344515 0.003038253 5 1 0.001755099 -0.001366987 -0.001703224 6 6 -0.005442589 0.003994785 -0.001145176 7 6 0.008324513 -0.004025414 -0.000298651 8 1 -0.003191467 0.000481440 -0.000298799 9 1 0.000012782 0.003612541 0.000816400 10 1 -0.000791084 -0.005067579 -0.000366953 ------------------------------------------------------------------- Cartesian Forces: Max 0.008324513 RMS 0.002915804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009606489 RMS 0.002411120 Search for a local minimum. Step number 22 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 22 21 ITU= 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92526. Iteration 1 RMS(Cart)= 0.04687306 RMS(Int)= 0.00114636 Iteration 2 RMS(Cart)= 0.00179944 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03674 0.00163 0.00539 0.00000 0.00539 2.04213 R2 2.03915 0.00096 0.00208 0.00000 0.00208 2.04123 R3 2.51770 0.00457 0.00614 0.00000 0.00614 2.52384 R4 2.07648 -0.00187 -0.00860 0.00000 -0.00860 2.06787 R5 2.77839 -0.00105 -0.00338 0.00000 -0.00338 2.77501 R6 2.51206 0.00961 0.01134 0.00000 0.01134 2.52340 R7 2.05619 0.00331 0.01062 0.00000 0.01062 2.06682 R8 2.05412 -0.00318 -0.01280 0.00000 -0.01280 2.04132 R9 2.02633 0.00500 0.01458 0.00000 0.01458 2.04090 A1 1.97973 -0.00065 -0.00437 0.00000 -0.00437 1.97536 A2 2.16082 0.00016 -0.00044 0.00000 -0.00044 2.16038 A3 2.14241 0.00052 0.00503 0.00000 0.00503 2.14744 A4 2.09208 0.00125 0.01023 0.00000 0.01026 2.10234 A5 2.18758 0.00000 -0.00321 0.00000 -0.00318 2.18439 A6 2.00208 -0.00118 -0.00570 0.00000 -0.00567 1.99641 A7 2.17606 0.00124 0.00954 0.00000 0.00954 2.18560 A8 2.00925 -0.00225 -0.01265 0.00000 -0.01265 1.99659 A9 2.09785 0.00101 0.00313 0.00000 0.00314 2.10099 A10 2.15716 -0.00148 -0.00828 0.00000 -0.00828 2.14889 A11 2.15094 0.00197 0.00789 0.00000 0.00789 2.15883 A12 1.97507 -0.00049 0.00039 0.00000 0.00039 1.97546 D1 -3.10240 -0.00130 -0.03153 0.00000 -0.03152 -3.13391 D2 -0.02161 0.00021 0.01952 0.00000 0.01951 -0.00210 D3 0.01467 0.00004 -0.01063 0.00000 -0.01062 0.00405 D4 3.09545 0.00156 0.04042 0.00000 0.04041 3.13586 D5 0.22548 -0.00057 -0.10280 0.00000 -0.10281 0.12267 D6 -2.92441 -0.00052 -0.09899 0.00000 -0.09900 -3.02341 D7 -2.97416 0.00094 -0.05403 0.00000 -0.05402 -3.02818 D8 0.15914 0.00099 -0.05022 0.00000 -0.05021 0.10893 D9 -3.12777 -0.00032 -0.01350 0.00000 -0.01350 -3.14128 D10 0.01185 -0.00008 -0.00946 0.00000 -0.00946 0.00240 D11 0.02251 -0.00035 -0.01746 0.00000 -0.01746 0.00505 D12 -3.12105 -0.00011 -0.01342 0.00000 -0.01342 -3.13446 Item Value Threshold Converged? Maximum Force 0.009606 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.146705 0.001800 NO RMS Displacement 0.047008 0.001200 NO Predicted change in Energy=-2.833105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209972 0.273420 0.189549 2 1 0 -1.829231 -0.736549 0.242437 3 1 0 -3.287141 0.325486 0.250899 4 6 0 -1.434651 1.353736 0.065020 5 1 0 -1.878397 2.353146 0.023810 6 6 0 0.031521 1.337554 -0.015504 7 6 0 0.785687 0.239560 -0.108976 8 1 0 1.864042 0.267249 -0.166023 9 1 0 0.495876 2.327641 0.002053 10 1 0 0.383984 -0.762558 -0.137154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080647 0.000000 3 H 1.080170 1.803743 0.000000 4 C 1.335557 2.134587 2.126868 0.000000 5 H 2.112503 3.097811 2.479422 1.094271 0.000000 6 C 2.489723 2.798363 3.479766 1.468472 2.163507 7 C 3.010688 2.813197 4.089599 2.490295 3.403267 8 H 4.089506 3.848989 5.168356 3.480692 4.288690 9 H 3.402439 3.853980 4.287396 2.163190 2.374510 10 H 2.812222 2.245682 3.848581 2.797679 3.853815 6 7 8 9 10 6 C 0.000000 7 C 1.335326 0.000000 8 H 2.127520 1.080217 0.000000 9 H 1.093712 2.111019 2.478980 0.000000 10 H 2.132955 1.080000 1.803305 3.095356 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505051 -0.510518 0.017703 2 1 0 -1.119035 -1.517211 0.090916 3 1 0 -2.583974 -0.470198 -0.014954 4 6 0 -0.734038 0.579188 -0.024630 5 1 0 -1.183716 1.574526 -0.091868 6 6 0 0.733645 0.578944 0.023486 7 6 0 1.505431 -0.509983 -0.017470 8 1 0 2.584259 -0.470607 0.020592 9 1 0 1.183486 1.573347 0.094273 10 1 0 1.119061 -1.515637 -0.093496 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6998700 5.8651202 4.5748672 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 70.7084225071 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000004 0.000082 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 0.000041 -0.000893 Ang= 0.10 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) = 0.468918439452E-01 A.U. after 8 cycles NFock= 7 Conv=0.57D-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 0.000179416 0.000405551 0.000070958 2 1 -0.000031068 -0.000053122 -0.000027926 3 1 -0.000082258 -0.000024848 -0.000062522 4 6 -0.000028639 -0.000440286 0.000371423 5 1 -0.000024895 0.000057399 -0.000261049 6 6 0.000004889 -0.000190838 -0.000170550 7 6 -0.000098441 0.000223214 -0.000056603 8 1 0.000014868 0.000063696 -0.000044692 9 1 0.000078640 0.000433046 0.000177305 10 1 -0.000012511 -0.000473813 0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473813 RMS 0.000200548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444203 RMS 0.000162897 Search for a local minimum. Step number 23 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 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 22 21 23 ITU= 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00094 0.00156 0.01864 0.02347 0.02664 Eigenvalues --- 0.03687 0.04515 0.07597 0.11048 0.13036 Eigenvalues --- 0.15613 0.16052 0.16209 0.16423 0.17522 Eigenvalues --- 0.24161 0.31079 0.36757 0.37244 0.37536 Eigenvalues --- 0.39973 0.56816 0.58404 0.67411 RFO step: Lambda=-9.92797749D-04 EMin=-9.43442123D-04 I= 1 Eig= -9.43D-04 Dot1= 4.20D-05 I= 1 Stepn= 1.90D-01 RXN= 1.90D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.20D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.90D-01 in eigenvector direction(s). Step.Grad= 2.13D-06. Quartic linear search produced a step of -0.00072. Iteration 1 RMS(Cart)= 0.05063212 RMS(Int)= 0.00113446 Iteration 2 RMS(Cart)= 0.00184885 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04213 0.00004 0.00000 -0.00035 -0.00035 2.04178 R2 2.04123 0.00008 0.00000 0.00040 0.00040 2.04162 R3 2.52384 -0.00031 0.00000 -0.00033 -0.00033 2.52350 R4 2.06787 0.00007 0.00000 0.00294 0.00294 2.07081 R5 2.77501 -0.00001 0.00000 0.00001 0.00001 2.77502 R6 2.52340 0.00011 0.00000 0.00220 0.00220 2.52560 R7 2.06682 0.00043 0.00000 0.00176 0.00176 2.06858 R8 2.04132 0.00002 0.00000 0.00417 0.00417 2.04548 R9 2.04090 0.00044 0.00000 0.00151 0.00152 2.04242 A1 1.97536 -0.00005 0.00000 -0.00084 -0.00084 1.97452 A2 2.16038 0.00005 0.00000 0.00044 0.00044 2.16082 A3 2.14744 0.00000 0.00000 0.00039 0.00039 2.14784 A4 2.10234 -0.00012 0.00000 0.00100 0.00099 2.10333 A5 2.18439 0.00028 0.00000 0.00039 0.00038 2.18477 A6 1.99641 -0.00016 0.00000 -0.00146 -0.00147 1.99494 A7 2.18560 0.00008 0.00000 -0.00318 -0.00318 2.18242 A8 1.99659 -0.00017 0.00000 0.00029 0.00029 1.99688 A9 2.10099 0.00009 0.00000 0.00287 0.00287 2.10386 A10 2.14889 -0.00019 0.00000 0.00061 0.00061 2.14949 A11 2.15883 0.00026 0.00000 0.00052 0.00051 2.15935 A12 1.97546 -0.00007 0.00000 -0.00113 -0.00114 1.97433 D1 -3.13391 -0.00010 0.00000 0.00427 0.00427 -3.12964 D2 -0.00210 0.00005 0.00000 -0.00491 -0.00491 -0.00701 D3 0.00405 -0.00001 0.00000 0.00279 0.00280 0.00684 D4 3.13586 0.00013 0.00000 -0.00638 -0.00638 3.12947 D5 0.12267 0.00004 -0.00001 0.10088 0.10087 0.22354 D6 -3.02341 0.00005 -0.00001 0.09749 0.09748 -2.92593 D7 -3.02818 0.00018 0.00000 0.09220 0.09220 -2.93598 D8 0.10893 0.00019 0.00000 0.08881 0.08881 0.19774 D9 -3.14128 -0.00004 0.00000 -0.00546 -0.00546 3.13644 D10 0.00240 -0.00002 0.00000 -0.00077 -0.00077 0.00163 D11 0.00505 -0.00004 0.00000 -0.00188 -0.00187 0.00318 D12 -3.13446 -0.00003 0.00000 0.00282 0.00282 -3.13164 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.144155 0.001800 NO RMS Displacement 0.050672 0.001200 NO Predicted change in Energy=-5.910940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210209 0.274875 0.208228 2 1 0 -1.828566 -0.729955 0.318072 3 1 0 -3.288688 0.325868 0.247003 4 6 0 -1.435383 1.350361 0.046318 5 1 0 -1.880193 2.347323 -0.048813 6 6 0 0.032345 1.336667 0.001496 7 6 0 0.785988 0.240452 -0.127102 8 1 0 1.867561 0.266270 -0.161339 9 1 0 0.496494 2.325256 0.075683 10 1 0 0.382370 -0.758433 -0.213438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080463 0.000000 3 H 1.080380 1.803266 0.000000 4 C 1.335381 2.134516 2.127111 0.000000 5 H 2.114242 3.099501 2.481460 1.095828 0.000000 6 C 2.489818 2.798953 3.480122 1.468476 2.163737 7 C 3.015100 2.824139 4.092705 2.489270 3.399052 8 H 4.094492 3.857934 5.172737 3.482502 4.288252 9 H 3.398216 3.846943 4.284216 2.164124 2.380048 10 H 2.822586 2.274105 3.855435 2.796196 3.846039 6 7 8 9 10 6 C 0.000000 7 C 1.336489 0.000000 8 H 2.130794 1.082423 0.000000 9 H 1.094644 2.114554 2.485041 0.000000 10 H 2.134985 1.080802 1.805138 3.099315 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507168 -0.508768 0.031951 2 1 0 -1.125841 -1.511196 0.162817 3 1 0 -2.585237 -0.469028 -0.026440 4 6 0 -0.732915 0.576513 -0.045111 5 1 0 -1.178389 1.570243 -0.167149 6 6 0 0.732915 0.578015 0.042994 7 6 0 1.507273 -0.508763 -0.031083 8 1 0 2.587157 -0.471735 0.033107 9 1 0 1.177404 1.570029 0.171772 10 1 0 1.124276 -1.510301 -0.166611 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7142531 5.8474431 4.5753841 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 70.6839384115 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000074 0.000038 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) = 0.468451968326E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.000101216 0.000457480 -0.000001344 2 1 0.000072434 -0.000097846 0.000020117 3 1 0.000019458 0.000014727 -0.000147664 4 6 -0.000257783 0.000503680 0.000837515 5 1 0.000186152 -0.000694080 -0.000391146 6 6 0.001068228 -0.001587128 -0.000493479 7 6 -0.000001346 0.001404632 -0.000199794 8 1 -0.001191661 0.000159160 0.000150881 9 1 -0.000069914 -0.000241949 0.000185224 10 1 0.000073217 0.000081324 0.000039691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587128 RMS 0.000561073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979917 RMS 0.000451937 Search for a local minimum. Step number 24 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 3 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 22 21 23 24 ITU= 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 Eigenvalues --- -0.00084 0.00042 0.01348 0.01981 0.02496 Eigenvalues --- 0.03542 0.04589 0.09680 0.12377 0.13787 Eigenvalues --- 0.16029 0.16080 0.16294 0.17349 0.18085 Eigenvalues --- 0.29537 0.31370 0.36934 0.37253 0.37489 Eigenvalues --- 0.40145 0.58379 0.63868 0.73941 Use linear search instead of GDIIS. RFO step: Lambda=-1.00111517D-03 EMin=-8.38328924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09755335 RMS(Int)= 0.01737611 Iteration 2 RMS(Cart)= 0.02480235 RMS(Int)= 0.00054444 Iteration 3 RMS(Cart)= 0.00040745 RMS(Int)= 0.00043756 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00043756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04178 0.00012 0.00000 0.00054 0.00054 2.04231 R2 2.04162 -0.00002 0.00000 0.00081 0.00081 2.04243 R3 2.52350 -0.00043 0.00000 -0.00792 -0.00792 2.51558 R4 2.07081 -0.00067 0.00000 0.00152 0.00152 2.07234 R5 2.77502 -0.00011 0.00000 -0.00307 -0.00307 2.77195 R6 2.52560 -0.00198 0.00000 -0.01433 -0.01433 2.51127 R7 2.06858 -0.00024 0.00000 0.00922 0.00922 2.07779 R8 2.04548 -0.00119 0.00000 0.00176 0.00176 2.04725 R9 2.04242 -0.00011 0.00000 0.00991 0.00991 2.05233 A1 1.97452 0.00004 0.00000 -0.00212 -0.00213 1.97240 A2 2.16082 -0.00002 0.00000 0.00167 0.00166 2.16248 A3 2.14784 -0.00002 0.00000 0.00048 0.00047 2.14831 A4 2.10333 -0.00011 0.00000 -0.00113 -0.00157 2.10176 A5 2.18477 0.00006 0.00000 0.00621 0.00577 2.19055 A6 1.99494 0.00005 0.00000 -0.00422 -0.00466 1.99028 A7 2.18242 0.00030 0.00000 0.00227 0.00095 2.18337 A8 1.99688 -0.00012 0.00000 -0.00946 -0.01076 1.98613 A9 2.10386 -0.00018 0.00000 0.00654 0.00520 2.10906 A10 2.14949 -0.00029 0.00000 -0.00396 -0.00423 2.14526 A11 2.15935 0.00018 0.00000 0.01055 0.01028 2.16963 A12 1.97433 0.00011 0.00000 -0.00635 -0.00662 1.96771 D1 -3.12964 -0.00015 0.00000 -0.02713 -0.02715 3.12639 D2 -0.00701 0.00017 0.00000 0.03136 0.03137 0.02436 D3 0.00684 -0.00004 0.00000 -0.01949 -0.01950 -0.01266 D4 3.12947 0.00028 0.00000 0.03900 0.03901 -3.11470 D5 0.22354 0.00002 0.00000 0.24720 0.24699 0.47053 D6 -2.92593 0.00005 0.00000 0.15163 0.15189 -2.77404 D7 -2.93598 0.00032 0.00000 0.30251 0.30226 -2.63372 D8 0.19774 0.00035 0.00000 0.20694 0.20715 0.40490 D9 3.13644 0.00010 0.00000 -0.04281 -0.04298 3.09346 D10 0.00163 -0.00001 0.00000 -0.08897 -0.08913 -0.08751 D11 0.00318 0.00006 0.00000 0.05830 0.05846 0.06164 D12 -3.13164 -0.00005 0.00000 0.01214 0.01231 -3.11933 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.353087 0.001800 NO RMS Displacement 0.120639 0.001200 NO Predicted change in Energy=-3.094605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222289 0.284801 0.256691 2 1 0 -1.860055 -0.702712 0.504918 3 1 0 -3.300274 0.337193 0.198787 4 6 0 -1.431054 1.333202 0.040212 5 1 0 -1.859932 2.307730 -0.222390 6 6 0 0.035317 1.315154 0.073258 7 6 0 0.792328 0.253076 -0.181519 8 1 0 1.875024 0.290078 -0.189328 9 1 0 0.487676 2.304419 0.233489 10 1 0 0.404976 -0.744257 -0.368009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080746 0.000000 3 H 1.080810 1.802595 0.000000 4 C 1.331188 2.131886 2.123950 0.000000 5 H 2.110229 3.097054 2.476892 1.096633 0.000000 6 C 2.488384 2.801882 3.478266 1.466854 2.159765 7 C 3.046465 2.901700 4.111095 2.481786 3.355259 8 H 4.121521 3.926630 5.190045 3.474327 4.245222 9 H 3.379838 3.824702 4.268460 2.159199 2.391463 10 H 2.889937 2.427775 3.901240 2.802407 3.803373 6 7 8 9 10 6 C 0.000000 7 C 1.328904 0.000000 8 H 2.122323 1.083356 0.000000 9 H 1.099522 2.114959 2.482152 0.000000 10 H 2.138350 1.086045 1.806327 3.108547 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525258 -0.491414 0.059237 2 1 0 -1.181915 -1.476069 0.343106 3 1 0 -2.592229 -0.447839 -0.107565 4 6 0 -0.724819 0.563578 -0.076230 5 1 0 -1.132898 1.534711 -0.381146 6 6 0 0.730762 0.557548 0.105173 7 6 0 1.518399 -0.498125 -0.071374 8 1 0 2.595977 -0.452231 0.030510 9 1 0 1.156411 1.550397 0.310168 10 1 0 1.160147 -1.498492 -0.295907 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2025647 5.7407795 4.5803090 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 70.6645713945 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000441 0.000973 0.001555 Ang= 0.22 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) = 0.470874086947E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.002348261 -0.003823330 0.000989649 2 1 0.000251715 0.000067832 0.000532265 3 1 -0.000008780 0.000044794 0.000441483 4 6 -0.000185435 0.003070175 -0.002612444 5 1 0.000320900 -0.000034243 0.001361794 6 6 -0.002160938 0.008931436 -0.004496207 7 6 0.005204196 -0.008605708 0.002663457 8 1 -0.001063850 -0.000147670 -0.000502608 9 1 -0.000231151 -0.002420880 0.002189269 10 1 0.000221603 0.002917593 -0.000566656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931436 RMS 0.003020990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006843185 RMS 0.001815885 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 11 10 12 13 14 15 16 17 19 20 18 22 21 23 25 24 DE= 2.42D-04 DEPred=-3.09D-04 R=-7.83D-01 Trust test=-7.83D-01 RLast= 4.86D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74568. Iteration 1 RMS(Cart)= 0.08679366 RMS(Int)= 0.00494299 Iteration 2 RMS(Cart)= 0.00646792 RMS(Int)= 0.00008720 Iteration 3 RMS(Cart)= 0.00003235 RMS(Int)= 0.00008290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04231 0.00014 -0.00040 0.00000 -0.00040 2.04191 R2 2.04243 -0.00001 -0.00061 0.00000 -0.00061 2.04183 R3 2.51558 0.00449 0.00591 0.00000 0.00591 2.52149 R4 2.07234 -0.00048 -0.00113 0.00000 -0.00113 2.07120 R5 2.77195 0.00194 0.00229 0.00000 0.00229 2.77424 R6 2.51127 0.00684 0.01069 0.00000 0.01069 2.52195 R7 2.07779 -0.00195 -0.00687 0.00000 -0.00687 2.07092 R8 2.04725 -0.00106 -0.00132 0.00000 -0.00132 2.04593 R9 2.05233 -0.00266 -0.00739 0.00000 -0.00739 2.04494 A1 1.97240 0.00012 0.00158 0.00000 0.00159 1.97398 A2 2.16248 -0.00036 -0.00124 0.00000 -0.00124 2.16124 A3 2.14831 0.00024 -0.00035 0.00000 -0.00035 2.14796 A4 2.10176 0.00097 0.00117 0.00000 0.00126 2.10302 A5 2.19055 -0.00148 -0.00431 0.00000 -0.00422 2.18633 A6 1.99028 0.00055 0.00348 0.00000 0.00356 1.99384 A7 2.18337 -0.00071 -0.00071 0.00000 -0.00046 2.18291 A8 1.98613 0.00107 0.00802 0.00000 0.00827 1.99440 A9 2.10906 -0.00015 -0.00388 0.00000 -0.00363 2.10543 A10 2.14526 0.00081 0.00315 0.00000 0.00320 2.14847 A11 2.16963 -0.00113 -0.00767 0.00000 -0.00762 2.16201 A12 1.96771 0.00036 0.00493 0.00000 0.00499 1.97269 D1 3.12639 0.00114 0.02024 0.00000 0.02025 -3.13654 D2 0.02436 -0.00025 -0.02339 0.00000 -0.02339 0.00096 D3 -0.01266 0.00032 0.01454 0.00000 0.01455 0.00189 D4 -3.11470 -0.00107 -0.02909 0.00000 -0.02909 3.13939 D5 0.47053 -0.00027 -0.18418 0.00000 -0.18414 0.28639 D6 -2.77404 0.00203 -0.11326 0.00000 -0.11330 -2.88735 D7 -2.63372 -0.00160 -0.22539 0.00000 -0.22535 -2.85906 D8 0.40490 0.00071 -0.15447 0.00000 -0.15451 0.25039 D9 3.09346 0.00086 0.03205 0.00000 0.03209 3.12555 D10 -0.08751 0.00221 0.06646 0.00000 0.06650 -0.02101 D11 0.06164 -0.00166 -0.04359 0.00000 -0.04363 0.01801 D12 -3.11933 -0.00031 -0.00918 0.00000 -0.00922 -3.12855 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.262608 0.001800 NO RMS Displacement 0.090095 0.001200 NO Predicted change in Energy=-4.211510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212429 0.276930 0.220534 2 1 0 -1.834134 -0.724720 0.365952 3 1 0 -3.291589 0.328687 0.234362 4 6 0 -1.434419 1.346587 0.044668 5 1 0 -1.877132 2.339664 -0.093505 6 6 0 0.033370 1.332335 0.020113 7 6 0 0.787076 0.242830 -0.141000 8 1 0 1.869017 0.271171 -0.168458 9 1 0 0.495127 2.321519 0.116337 10 1 0 0.386832 -0.756320 -0.252894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080535 0.000000 3 H 1.080489 1.803097 0.000000 4 C 1.334314 2.133848 2.126308 0.000000 5 H 2.113271 3.098934 2.480365 1.096032 0.000000 6 C 2.489510 2.799759 3.479736 1.468064 2.162785 7 C 3.021407 2.839699 4.096800 2.487527 3.390718 8 H 4.099945 3.871785 5.176623 3.480608 4.279943 9 H 3.394416 3.842829 4.280715 2.163048 2.381590 10 H 2.836882 2.305788 3.865933 2.797806 3.838757 6 7 8 9 10 6 C 0.000000 7 C 1.334560 0.000000 8 H 2.128668 1.082660 0.000000 9 H 1.095885 2.114806 2.484474 0.000000 10 H 2.135872 1.082135 1.805475 3.101798 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510822 -0.505273 0.039234 2 1 0 -1.137080 -1.504716 0.209487 3 1 0 -2.587080 -0.464095 -0.046958 4 6 0 -0.731225 0.573666 -0.053028 5 1 0 -1.169684 1.563837 -0.222148 6 6 0 0.732556 0.573858 0.059027 7 6 0 1.509497 -0.506533 -0.041812 8 1 0 2.588942 -0.467450 0.031847 9 1 0 1.172841 1.566373 0.207436 10 1 0 1.132019 -1.508253 -0.200194 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8181709 5.8259619 4.5764082 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 70.6811885494 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000149 0.000298 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000383 -0.000843 -0.001257 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) = 0.468154687817E-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 -0.000509177 -0.000660173 0.000209859 2 1 0.000113243 -0.000064997 0.000169163 3 1 0.000021485 0.000011423 -0.000000740 4 6 -0.000232927 0.001375931 0.000006111 5 1 0.000222816 -0.000586458 0.000076014 6 6 0.000214908 0.000904135 -0.001729095 7 6 0.001318494 -0.001054279 0.000739219 8 1 -0.001165231 0.000068148 -0.000008615 9 1 -0.000115602 -0.000790407 0.000722487 10 1 0.000131990 0.000796677 -0.000184404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729095 RMS 0.000673070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162454 RMS 0.000397751 Search for a local minimum. Step number 26 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 3 4 6 9 8 11 10 12 13 14 15 16 17 19 20 18 22 21 23 25 24 26 ITU= 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00965 0.02119 0.02384 0.02651 Eigenvalues --- 0.04057 0.04860 0.10488 0.13675 0.15043 Eigenvalues --- 0.16050 0.16143 0.16383 0.17446 0.21603 Eigenvalues --- 0.30609 0.33338 0.36657 0.37226 0.37561 Eigenvalues --- 0.53203 0.59333 0.69284 1.93935 RFO step: Lambda=-3.08949568D-04 EMin= 1.53156908D-06 Quartic linear search produced a step of -0.00013. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.10724471 RMS(Int)= 0.01376074 Iteration 2 RMS(Cart)= 0.02207337 RMS(Int)= 0.00020128 Iteration 3 RMS(Cart)= 0.00031044 RMS(Int)= 0.00004055 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04191 0.00012 0.00000 -0.00177 -0.00177 2.04015 R2 2.04183 -0.00002 0.00000 0.00024 0.00024 2.04207 R3 2.52149 0.00084 0.00000 -0.00190 -0.00190 2.51959 R4 2.07120 -0.00063 0.00000 0.00733 0.00733 2.07853 R5 2.77424 0.00039 0.00000 0.00504 0.00504 2.77928 R6 2.52195 0.00025 0.00000 -0.00094 -0.00094 2.52102 R7 2.07092 -0.00070 0.00000 0.00244 0.00243 2.07336 R8 2.04593 -0.00116 0.00000 0.00957 0.00957 2.05550 R9 2.04494 -0.00077 0.00000 0.00082 0.00082 2.04576 A1 1.97398 0.00006 0.00000 -0.00131 -0.00132 1.97266 A2 2.16124 -0.00009 0.00000 0.00085 0.00084 2.16208 A3 2.14796 0.00003 0.00000 0.00044 0.00043 2.14839 A4 2.10302 0.00013 0.00000 -0.00059 -0.00068 2.10233 A5 2.18633 -0.00033 0.00000 0.00081 0.00072 2.18705 A6 1.99384 0.00020 0.00000 -0.00029 -0.00038 1.99346 A7 2.18291 0.00007 0.00000 -0.00724 -0.00734 2.17557 A8 1.99440 0.00016 0.00000 0.00342 0.00332 1.99771 A9 2.10543 -0.00021 0.00000 0.00308 0.00298 2.10841 A10 2.14847 -0.00002 0.00000 0.00435 0.00435 2.15282 A11 2.16201 -0.00014 0.00000 -0.00114 -0.00114 2.16087 A12 1.97269 0.00017 0.00000 -0.00324 -0.00324 1.96946 D1 -3.13654 0.00020 0.00000 0.01491 0.01491 -3.12163 D2 0.00096 0.00007 0.00000 -0.01106 -0.01106 -0.01009 D3 0.00189 0.00007 0.00000 0.00527 0.00527 0.00716 D4 3.13939 -0.00007 0.00000 -0.02070 -0.02070 3.11870 D5 0.28639 -0.00003 -0.00001 0.25876 0.25875 0.54514 D6 -2.88735 0.00058 0.00000 0.23243 0.23243 -2.65492 D7 -2.85906 -0.00015 -0.00001 0.23422 0.23420 -2.62486 D8 0.25039 0.00045 -0.00001 0.20789 0.20788 0.45827 D9 3.12555 0.00028 0.00000 -0.00815 -0.00815 3.11739 D10 -0.02101 0.00056 0.00000 -0.01397 -0.01397 -0.03498 D11 0.01801 -0.00037 0.00000 0.01976 0.01975 0.03776 D12 -3.12855 -0.00009 0.00000 0.01394 0.01394 -3.11461 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.356018 0.001800 NO RMS Displacement 0.126142 0.001200 NO Predicted change in Energy=-1.486136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224096 0.285556 0.266454 2 1 0 -1.858711 -0.689252 0.552421 3 1 0 -3.302741 0.337965 0.227642 4 6 0 -1.434624 1.326594 0.000581 5 1 0 -1.868439 2.301026 -0.267908 6 6 0 0.034669 1.317498 0.064952 7 6 0 0.798513 0.253876 -0.189960 8 1 0 1.885505 0.276656 -0.157109 9 1 0 0.485573 2.292013 0.290327 10 1 0 0.406069 -0.723249 -0.441291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079599 0.000000 3 H 1.080615 1.801632 0.000000 4 C 1.333310 2.132607 2.125748 0.000000 5 H 2.115220 3.100774 2.481210 1.099910 0.000000 6 C 2.491491 2.801706 3.481991 1.470730 2.167936 7 C 3.057039 2.915727 4.123318 2.484740 3.362966 8 H 4.131381 3.931357 5.202854 3.485755 4.266433 9 H 3.371758 3.801619 4.263046 2.168673 2.419315 10 H 2.904541 2.473428 3.915216 2.790207 3.788098 6 7 8 9 10 6 C 0.000000 7 C 1.334065 0.000000 8 H 2.135007 1.087726 0.000000 9 H 1.097173 2.117217 2.494327 0.000000 10 H 2.135150 1.082568 1.808121 3.103770 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528523 -0.492158 0.070820 2 1 0 -1.185424 -1.466704 0.383996 3 1 0 -2.598002 -0.448119 -0.077511 4 6 0 -0.725493 0.557776 -0.103812 5 1 0 -1.138442 1.531222 -0.406595 6 6 0 0.729576 0.559965 0.110232 7 6 0 1.525049 -0.494906 -0.074702 8 1 0 2.602759 -0.463636 0.069217 9 1 0 1.146279 1.535868 0.389086 10 1 0 1.169172 -1.472693 -0.373426 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1778021 5.6960219 4.5715277 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 70.5885693866 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000126 0.001067 0.000544 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) = 0.467180092719E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.000276917 -0.000663867 0.000462449 2 1 0.000527739 -0.000467641 0.000087630 3 1 0.000050243 -0.000032642 -0.000375239 4 6 0.000340001 0.003872138 0.001267073 5 1 0.001402374 -0.002211475 -0.000016787 6 6 -0.000325138 0.001213097 -0.003911194 7 6 0.002996921 -0.001593645 0.001568843 8 1 -0.003829946 0.000438988 -0.000196533 9 1 -0.000959432 -0.001635151 0.001174262 10 1 0.000074155 0.001080197 -0.000060504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911194 RMS 0.001600612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824100 RMS 0.001099665 Search for a local minimum. Step number 27 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 25 24 26 27 DE= -9.75D-05 DEPred=-1.49D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4090D-02 1.4103D+00 Trust test= 6.56D-01 RLast= 4.70D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00545 0.01324 0.02342 0.02628 Eigenvalues --- 0.04045 0.04719 0.09837 0.13257 0.13909 Eigenvalues --- 0.15998 0.16188 0.16410 0.16672 0.21729 Eigenvalues --- 0.28222 0.34773 0.36915 0.37228 0.37559 Eigenvalues --- 0.54012 0.58809 0.66023 1.70825 RFO step: Lambda=-8.33894428D-05 EMin= 3.77062627D-04 Quartic linear search produced a step of -0.00191. Iteration 1 RMS(Cart)= 0.05405849 RMS(Int)= 0.00126015 Iteration 2 RMS(Cart)= 0.00181602 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04015 0.00062 0.00000 0.00017 0.00017 2.04032 R2 2.04207 -0.00004 0.00000 0.00071 0.00070 2.04277 R3 2.51959 0.00077 0.00000 -0.00523 -0.00522 2.51437 R4 2.07853 -0.00251 -0.00001 0.00226 0.00224 2.08077 R5 2.77928 -0.00210 -0.00001 -0.00485 -0.00486 2.77442 R6 2.52102 -0.00063 0.00000 0.00080 0.00080 2.52182 R7 2.07336 -0.00161 0.00000 -0.00043 -0.00043 2.07292 R8 2.05550 -0.00382 -0.00002 0.00651 0.00649 2.06200 R9 2.04576 -0.00099 0.00000 0.00173 0.00173 2.04748 A1 1.97266 0.00028 0.00000 0.00192 0.00191 1.97457 A2 2.16208 -0.00041 0.00000 -0.00095 -0.00096 2.16112 A3 2.14839 0.00013 0.00000 -0.00106 -0.00107 2.14732 A4 2.10233 0.00126 0.00000 0.00256 0.00256 2.10490 A5 2.18705 -0.00162 0.00000 0.00162 0.00162 2.18866 A6 1.99346 0.00037 0.00000 -0.00415 -0.00415 1.98930 A7 2.17557 -0.00028 0.00001 -0.00570 -0.00569 2.16988 A8 1.99771 -0.00013 -0.00001 -0.00433 -0.00435 1.99336 A9 2.10841 0.00048 -0.00001 0.01043 0.01042 2.11883 A10 2.15282 -0.00045 -0.00001 -0.00731 -0.00733 2.14549 A11 2.16087 -0.00009 0.00000 0.00681 0.00680 2.16767 A12 1.96946 0.00054 0.00001 0.00058 0.00057 1.97003 D1 -3.12163 -0.00031 -0.00003 0.00583 0.00580 -3.11583 D2 -0.01009 0.00021 0.00002 0.00698 0.00700 -0.00309 D3 0.00716 0.00006 -0.00001 -0.00274 -0.00275 0.00441 D4 3.11870 0.00058 0.00004 -0.00158 -0.00154 3.11716 D5 0.54514 -0.00068 -0.00049 0.09699 0.09651 0.64165 D6 -2.65492 0.00055 -0.00044 0.10526 0.10480 -2.55012 D7 -2.62486 -0.00017 -0.00045 0.09818 0.09774 -2.52712 D8 0.45827 0.00106 -0.00040 0.10644 0.10603 0.56430 D9 3.11739 0.00046 0.00002 -0.01450 -0.01447 3.10293 D10 -0.03498 0.00091 0.00003 -0.00347 -0.00342 -0.03840 D11 0.03776 -0.00082 -0.00004 -0.02275 -0.02281 0.01496 D12 -3.11461 -0.00037 -0.00003 -0.01172 -0.01176 -3.12637 Item Value Threshold Converged? Maximum Force 0.003824 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.150464 0.001800 NO RMS Displacement 0.054256 0.001200 NO Predicted change in Energy=-4.336440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228417 0.291917 0.284457 2 1 0 -1.871484 -0.666197 0.631367 3 1 0 -3.306182 0.346035 0.220985 4 6 0 -1.431980 1.315028 -0.014352 5 1 0 -1.854853 2.277771 -0.341025 6 6 0 0.033069 1.308459 0.080915 7 6 0 0.801325 0.256623 -0.209399 8 1 0 1.891110 0.287603 -0.164191 9 1 0 0.469412 2.272488 0.369949 10 1 0 0.419718 -0.711044 -0.512596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079689 0.000000 3 H 1.080988 1.803160 0.000000 4 C 1.330547 2.129640 2.122961 0.000000 5 H 2.115277 3.100447 2.480688 1.101096 0.000000 6 C 2.487792 2.798140 3.477999 1.468158 2.163758 7 C 3.069931 2.949982 4.130961 2.479097 3.340307 8 H 4.143888 3.962293 5.211873 3.481521 4.245501 9 H 3.347873 3.766165 4.241287 2.163264 2.430580 10 H 2.941741 2.561303 3.941813 2.789624 3.759804 6 7 8 9 10 6 C 0.000000 7 C 1.334489 0.000000 8 H 2.134137 1.091162 0.000000 9 H 1.096944 2.123564 2.499260 0.000000 10 H 2.140128 1.083481 1.812093 3.111723 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534822 -0.484781 0.081635 2 1 0 -1.207825 -1.442592 0.457665 3 1 0 -2.600094 -0.439594 -0.096380 4 6 0 -0.720883 0.547744 -0.122692 5 1 0 -1.115647 1.509438 -0.485623 6 6 0 0.725578 0.553237 0.128720 7 6 0 1.530553 -0.489352 -0.085485 8 1 0 2.608910 -0.449188 0.076286 9 1 0 1.119223 1.518606 0.469883 10 1 0 1.192877 -1.457761 -0.434899 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3818206 5.6497612 4.5842093 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 70.5839011706 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000559 0.000952 -0.000094 Ang= 0.13 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) = 0.466964839665E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.002357899 -0.002834823 0.001700180 2 1 0.000439143 -0.000678396 -0.000119182 3 1 0.000098689 -0.000339268 -0.000421287 4 6 -0.000213430 0.006958937 -0.000200718 5 1 0.001273257 -0.002475920 0.000174420 6 6 0.001434256 -0.000431526 -0.003119763 7 6 0.004897101 -0.000193462 0.001181503 8 1 -0.005323049 -0.000144442 0.000079459 9 1 -0.000199143 -0.001895924 0.000478700 10 1 -0.000048926 0.002034823 0.000246688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958937 RMS 0.002217888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005317139 RMS 0.001527740 Search for a local minimum. Step number 28 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 25 27 28 DE= -2.15D-05 DEPred=-4.34D-05 R= 4.96D-01 Trust test= 4.96D-01 RLast= 2.06D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.01679 0.01827 0.02197 0.02378 Eigenvalues --- 0.04034 0.04870 0.10757 0.12937 0.14453 Eigenvalues --- 0.15959 0.16148 0.16376 0.16835 0.21203 Eigenvalues --- 0.27320 0.33383 0.36956 0.37235 0.37540 Eigenvalues --- 0.53407 0.58880 0.67088 1.59800 RFO step: Lambda=-2.63157347D-04 EMin= 2.60113482D-04 Quartic linear search produced a step of -0.32588. Iteration 1 RMS(Cart)= 0.08442914 RMS(Int)= 0.00352999 Iteration 2 RMS(Cart)= 0.00475356 RMS(Int)= 0.00004797 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00004763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04032 0.00071 -0.00006 0.00396 0.00391 2.04423 R2 2.04277 -0.00009 -0.00023 0.00098 0.00076 2.04353 R3 2.51437 0.00431 0.00170 0.00111 0.00281 2.51718 R4 2.08077 -0.00271 -0.00073 -0.00579 -0.00652 2.07424 R5 2.77442 0.00069 0.00158 0.03125 0.03283 2.80725 R6 2.52182 -0.00194 -0.00026 0.00017 -0.00009 2.52173 R7 2.07292 -0.00162 0.00014 -0.00464 -0.00450 2.06842 R8 2.06200 -0.00532 -0.00212 -0.00636 -0.00847 2.05353 R9 2.04748 -0.00187 -0.00056 0.00200 0.00144 2.04893 A1 1.97457 0.00001 -0.00062 0.00570 0.00498 1.97956 A2 2.16112 -0.00039 0.00031 -0.01193 -0.01171 2.14941 A3 2.14732 0.00039 0.00035 0.00574 0.00600 2.15332 A4 2.10490 0.00121 -0.00084 0.02015 0.01925 2.12415 A5 2.18866 -0.00195 -0.00053 -0.02726 -0.02785 2.16082 A6 1.98930 0.00076 0.00135 0.00664 0.00793 1.99723 A7 2.16988 0.00015 0.00186 -0.01525 -0.01345 2.15642 A8 1.99336 0.00050 0.00142 0.00075 0.00210 1.99546 A9 2.11883 -0.00061 -0.00340 0.01555 0.01210 2.13093 A10 2.14549 0.00040 0.00239 -0.01071 -0.00835 2.13713 A11 2.16767 -0.00098 -0.00222 0.00182 -0.00043 2.16724 A12 1.97003 0.00059 -0.00019 0.00890 0.00868 1.97871 D1 -3.11583 -0.00057 -0.00189 0.03103 0.02918 -3.08666 D2 -0.00309 -0.00003 -0.00228 0.00990 0.00757 0.00448 D3 0.00441 0.00017 0.00090 0.00088 0.00182 0.00623 D4 3.11716 0.00071 0.00050 -0.02025 -0.01979 3.09737 D5 0.64165 -0.00063 -0.03145 0.18023 0.14876 0.79042 D6 -2.55012 0.00037 -0.03415 0.20449 0.17026 -2.37986 D7 -2.52712 -0.00012 -0.03185 0.16057 0.12880 -2.39832 D8 0.56430 0.00089 -0.03455 0.18483 0.15029 0.71459 D9 3.10293 0.00080 0.00471 0.02585 0.03059 3.13352 D10 -0.03840 0.00085 0.00112 0.01219 0.01333 -0.02507 D11 0.01496 -0.00030 0.00743 0.00042 0.00782 0.02278 D12 -3.12637 -0.00026 0.00383 -0.01324 -0.00944 -3.13581 Item Value Threshold Converged? Maximum Force 0.005317 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.236932 0.001800 NO RMS Displacement 0.084638 0.001200 NO Predicted change in Energy=-1.554693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230634 0.301256 0.306637 2 1 0 -1.856778 -0.614328 0.744971 3 1 0 -3.308913 0.332556 0.230931 4 6 0 -1.441071 1.311567 -0.054171 5 1 0 -1.849839 2.250227 -0.449956 6 6 0 0.036813 1.299913 0.095924 7 6 0 0.804514 0.262584 -0.243661 8 1 0 1.885449 0.276255 -0.132919 9 1 0 0.457825 2.231793 0.486329 10 1 0 0.424351 -0.673139 -0.637975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.081387 1.808183 0.000000 4 C 1.332036 2.126150 2.128046 0.000000 5 H 2.125070 3.103800 2.503990 1.097643 0.000000 6 C 2.486570 2.769706 3.485383 1.485532 2.181866 7 C 3.084873 2.971337 4.141307 2.485744 3.322480 8 H 4.139561 3.945642 5.207394 3.484796 4.236679 9 H 3.314675 3.677593 4.226186 2.178248 2.490438 10 H 2.981725 2.668248 3.962787 2.785621 3.708553 6 7 8 9 10 6 C 0.000000 7 C 1.334441 0.000000 8 H 2.125487 1.086679 0.000000 9 H 1.094562 2.128582 2.499141 0.000000 10 H 2.140497 1.084244 1.814177 3.115094 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538461 -0.481522 0.099554 2 1 0 -1.204485 -1.397950 0.567337 3 1 0 -2.601714 -0.461802 -0.096669 4 6 0 -0.726420 0.542157 -0.159267 5 1 0 -1.100164 1.480738 -0.588454 6 6 0 0.725259 0.545810 0.156044 7 6 0 1.539549 -0.478373 -0.106092 8 1 0 2.600923 -0.453522 0.125723 9 1 0 1.087697 1.477713 0.601309 10 1 0 1.218186 -1.413600 -0.550685 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3672308 5.5708839 4.5969563 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 70.5029594037 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000586 0.000716 -0.001387 Ang= -0.19 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) = 0.467782291148E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000555183 0.000381011 0.002608146 2 1 -0.000396274 -0.000599372 -0.001309237 3 1 0.000802240 -0.000485152 -0.000991522 4 6 0.008972753 0.003601117 0.002520388 5 1 0.001540236 -0.002703465 -0.000367819 6 6 -0.009247293 -0.001708799 -0.004295676 7 6 0.002036084 0.001157295 0.002770792 8 1 -0.002854291 -0.000565999 -0.001049362 9 1 -0.000579446 -0.001567077 -0.000226160 10 1 0.000281174 0.002490440 0.000340449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009247293 RMS 0.002943078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010557441 RMS 0.002222210 Search for a local minimum. Step number 29 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 25 27 29 28 DE= 8.17D-05 DEPred=-1.55D-04 R=-5.26D-01 Trust test=-5.26D-01 RLast= 3.10D-01 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61416. Iteration 1 RMS(Cart)= 0.05196725 RMS(Int)= 0.00131127 Iteration 2 RMS(Cart)= 0.00177657 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04423 -0.00016 -0.00240 0.00000 -0.00240 2.04183 R2 2.04353 -0.00074 -0.00046 0.00000 -0.00046 2.04306 R3 2.51718 0.00071 -0.00173 0.00000 -0.00173 2.51545 R4 2.07424 -0.00275 0.00401 0.00000 0.00401 2.07825 R5 2.80725 -0.01056 -0.02016 0.00000 -0.02016 2.78709 R6 2.52173 -0.00323 0.00006 0.00000 0.00006 2.52178 R7 2.06842 -0.00164 0.00276 0.00000 0.00276 2.07119 R8 2.05353 -0.00295 0.00520 0.00000 0.00520 2.05873 R9 2.04893 -0.00237 -0.00089 0.00000 -0.00089 2.04804 A1 1.97956 -0.00034 -0.00306 0.00000 -0.00304 1.97652 A2 2.14941 0.00069 0.00719 0.00000 0.00722 2.15662 A3 2.15332 -0.00026 -0.00368 0.00000 -0.00366 2.14966 A4 2.12415 0.00029 -0.01182 0.00000 -0.01181 2.11234 A5 2.16082 0.00040 0.01710 0.00000 0.01712 2.17793 A6 1.99723 -0.00064 -0.00487 0.00000 -0.00485 1.99238 A7 2.15642 0.00089 0.00826 0.00000 0.00828 2.16470 A8 1.99546 -0.00035 -0.00129 0.00000 -0.00127 1.99419 A9 2.13093 -0.00053 -0.00743 0.00000 -0.00741 2.12351 A10 2.13713 0.00149 0.00513 0.00000 0.00514 2.14227 A11 2.16724 -0.00140 0.00026 0.00000 0.00027 2.16751 A12 1.97871 -0.00009 -0.00533 0.00000 -0.00532 1.97339 D1 -3.08666 -0.00180 -0.01792 0.00000 -0.01793 -3.10459 D2 0.00448 -0.00061 -0.00465 0.00000 -0.00464 -0.00016 D3 0.00623 0.00039 -0.00112 0.00000 -0.00113 0.00510 D4 3.09737 0.00158 0.01215 0.00000 0.01216 3.10953 D5 0.79042 -0.00071 -0.09137 0.00000 -0.09136 0.69906 D6 -2.37986 -0.00036 -0.10457 0.00000 -0.10455 -2.48441 D7 -2.39832 0.00042 -0.07910 0.00000 -0.07912 -2.47744 D8 0.71459 0.00077 -0.09230 0.00000 -0.09231 0.62228 D9 3.13352 -0.00025 -0.01879 0.00000 -0.01880 3.11472 D10 -0.02507 0.00070 -0.00819 0.00000 -0.00820 -0.03327 D11 0.02278 -0.00063 -0.00480 0.00000 -0.00480 0.01798 D12 -3.13581 0.00032 0.00580 0.00000 0.00580 -3.13001 Item Value Threshold Converged? Maximum Force 0.010557 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.145085 0.001800 NO RMS Displacement 0.052060 0.001200 NO Predicted change in Energy=-5.299247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228964 0.295299 0.292991 2 1 0 -1.864954 -0.647314 0.675654 3 1 0 -3.306986 0.340237 0.224303 4 6 0 -1.435607 1.314308 -0.029635 5 1 0 -1.853435 2.268152 -0.383303 6 6 0 0.034639 1.305611 0.086634 7 6 0 0.802020 0.258572 -0.222638 8 1 0 1.888871 0.283220 -0.151858 9 1 0 0.466017 2.258110 0.415160 10 1 0 0.420117 -0.697512 -0.561200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080487 0.000000 3 H 1.081142 1.805112 0.000000 4 C 1.331121 2.128317 2.124937 0.000000 5 H 2.119091 3.101849 2.489749 1.099763 0.000000 6 C 2.487411 2.787349 3.481000 1.474862 2.170749 7 C 3.074750 2.956401 4.134048 2.481693 3.334017 8 H 4.141812 3.954981 5.209767 3.482849 4.242450 9 H 3.336237 3.734002 4.236769 2.169050 2.453060 10 H 2.955155 2.598822 3.947813 2.788134 3.741102 6 7 8 9 10 6 C 0.000000 7 C 1.334471 0.000000 8 H 2.130806 1.089432 0.000000 9 H 1.096025 2.125520 2.499242 0.000000 10 H 2.140276 1.083776 1.812908 3.113050 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535846 -0.483752 0.088790 2 1 0 -1.205483 -1.426382 0.500810 3 1 0 -2.600394 -0.448778 -0.096634 4 6 0 -0.723167 0.546093 -0.136720 5 1 0 -1.110306 1.499144 -0.525691 6 6 0 0.725673 0.550762 0.139071 7 6 0 1.533488 -0.485630 -0.093606 8 1 0 2.605830 -0.450957 0.095453 9 1 0 1.108339 1.504249 0.520776 10 1 0 1.201131 -1.442117 -0.479923 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3645985 5.6222763 4.5890970 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 70.5536597378 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000205 -0.000507 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000425 -0.000517 0.000880 Ang= 0.13 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) = 0.466422656444E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-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 -0.001649036 -0.001611710 0.002085673 2 1 0.000116115 -0.000612719 -0.000567800 3 1 0.000369994 -0.000384200 -0.000640739 4 6 0.003470982 0.005606000 0.000683457 5 1 0.001383267 -0.002557524 -0.000034986 6 6 -0.002828619 -0.000909109 -0.003413670 7 6 0.003804945 0.000354013 0.001808404 8 1 -0.004387819 -0.000317337 -0.000380979 9 1 -0.000357136 -0.001781801 0.000197633 10 1 0.000077306 0.002214386 0.000263006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606000 RMS 0.002078812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409355 RMS 0.001475275 Search for a local minimum. Step number 30 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 25 27 29 28 30 ITU= 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01626 0.01957 0.02324 0.02772 Eigenvalues --- 0.04497 0.04722 0.10861 0.11871 0.15214 Eigenvalues --- 0.16060 0.16186 0.16354 0.17807 0.20853 Eigenvalues --- 0.31391 0.34016 0.37106 0.37243 0.38734 Eigenvalues --- 0.50906 0.59005 0.66713 1.41398 RFO step: Lambda=-1.74007496D-04 EMin= 5.41423541D-04 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.05559705 RMS(Int)= 0.00122918 Iteration 2 RMS(Cart)= 0.00155031 RMS(Int)= 0.00005634 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00005633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04183 0.00037 0.00000 0.00256 0.00256 2.04439 R2 2.04306 -0.00034 0.00000 -0.00042 -0.00042 2.04264 R3 2.51545 0.00290 0.00000 0.00679 0.00679 2.52225 R4 2.07825 -0.00273 0.00000 -0.00747 -0.00747 2.07078 R5 2.78709 -0.00380 0.00000 -0.00494 -0.00494 2.78215 R6 2.52178 -0.00245 0.00000 0.00682 0.00682 2.52860 R7 2.07119 -0.00163 0.00000 -0.00443 -0.00443 2.06675 R8 2.05873 -0.00441 0.00000 -0.00773 -0.00773 2.05099 R9 2.04804 -0.00206 0.00000 -0.00148 -0.00148 2.04656 A1 1.97652 -0.00012 0.00000 0.00089 0.00083 1.97735 A2 2.15662 0.00002 0.00000 -0.00352 -0.00358 2.15304 A3 2.14966 0.00014 0.00000 0.00315 0.00310 2.15275 A4 2.11234 0.00086 0.00000 0.01289 0.01289 2.12523 A5 2.17793 -0.00104 0.00000 -0.01293 -0.01293 2.16500 A6 1.99238 0.00020 0.00000 0.00014 0.00014 1.99252 A7 2.16470 0.00043 0.00000 -0.00297 -0.00315 2.16156 A8 1.99419 0.00017 0.00000 -0.00067 -0.00084 1.99335 A9 2.12351 -0.00058 0.00000 0.00490 0.00473 2.12825 A10 2.14227 0.00082 0.00000 0.00180 0.00178 2.14405 A11 2.16751 -0.00114 0.00000 -0.00638 -0.00640 2.16111 A12 1.97339 0.00033 0.00000 0.00464 0.00462 1.97801 D1 -3.10459 -0.00103 0.00000 -0.01965 -0.01965 -3.12423 D2 -0.00016 -0.00025 0.00000 -0.01626 -0.01625 -0.01641 D3 0.00510 0.00025 0.00000 0.00187 0.00186 0.00696 D4 3.10953 0.00103 0.00000 0.00525 0.00525 3.11479 D5 0.69906 -0.00065 0.00002 -0.10423 -0.10418 0.59488 D6 -2.48441 0.00009 0.00002 -0.07019 -0.07019 -2.55460 D7 -2.47744 0.00010 0.00002 -0.10078 -0.10074 -2.57818 D8 0.62228 0.00084 0.00002 -0.06674 -0.06676 0.55553 D9 3.11472 0.00039 0.00000 0.00638 0.00641 3.12114 D10 -0.03327 0.00079 0.00000 0.01714 0.01717 -0.01609 D11 0.01798 -0.00043 0.00000 -0.02994 -0.02996 -0.01198 D12 -3.13001 -0.00003 0.00000 -0.01918 -0.01921 3.13397 Item Value Threshold Converged? Maximum Force 0.004409 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.153128 0.001800 NO RMS Displacement 0.055496 0.001200 NO Predicted change in Energy=-8.904326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211516 0.289968 0.276441 2 1 0 -1.821690 -0.667728 0.594622 3 1 0 -3.291156 0.318739 0.232420 4 6 0 -1.437016 1.335470 -0.021115 5 1 0 -1.860649 2.299121 -0.325606 6 6 0 0.032683 1.323391 0.064686 7 6 0 0.785861 0.249387 -0.199307 8 1 0 1.869926 0.263795 -0.148738 9 1 0 0.472643 2.280376 0.359214 10 1 0 0.382632 -0.713836 -0.486508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081843 0.000000 3 H 1.080920 1.806554 0.000000 4 C 1.334715 2.130706 2.129756 0.000000 5 H 2.126561 3.106530 2.505925 1.095812 0.000000 6 C 2.479764 2.772018 3.476401 1.472250 2.165428 7 C 3.035169 2.875890 4.100398 2.480425 3.349832 8 H 4.103612 3.879220 5.175429 3.478597 4.253354 9 H 3.342647 3.743087 4.246208 2.164323 2.431786 10 H 2.884323 2.455607 3.883270 2.779814 3.759802 6 7 8 9 10 6 C 0.000000 7 C 1.338079 0.000000 8 H 2.131609 1.085340 0.000000 9 H 1.093679 2.129546 2.505397 0.000000 10 H 2.139293 1.082994 1.811600 3.112661 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514885 -0.496340 0.081931 2 1 0 -1.147662 -1.453893 0.426352 3 1 0 -2.584502 -0.479353 -0.073048 4 6 0 -0.727351 0.562084 -0.120531 5 1 0 -1.129686 1.525010 -0.454753 6 6 0 0.725685 0.565676 0.116522 7 6 0 1.515853 -0.495773 -0.082014 8 1 0 2.588640 -0.469631 0.080489 9 1 0 1.120547 1.523397 0.467217 10 1 0 1.156849 -1.459413 -0.421706 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8514132 5.7563749 4.6181115 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 70.6421767227 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000544 -0.001527 -0.000769 Ang= -0.21 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) = 0.466325194737E-01 A.U. after 12 cycles NFock= 11 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 -0.000199173 0.001022623 -0.000260212 2 1 -0.000400614 0.000282413 -0.000023495 3 1 0.000552874 0.000002996 -0.000343248 4 6 0.001013453 0.000595730 0.001784315 5 1 -0.000227044 -0.001696841 -0.000146281 6 6 0.000357625 -0.005169244 -0.001729105 7 6 0.000430820 0.004503969 0.001342278 8 1 -0.002675676 -0.000306606 0.000093290 9 1 0.000750922 -0.000930763 -0.000606239 10 1 0.000396813 0.001695722 -0.000111302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169244 RMS 0.001565804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006031560 RMS 0.001404678 Search for a local minimum. Step number 31 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 25 27 29 28 30 31 DE= -9.75D-06 DEPred=-8.90D-05 R= 1.09D-01 Trust test= 1.09D-01 RLast= 1.83D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.01865 0.02221 0.02444 0.02695 Eigenvalues --- 0.04431 0.04673 0.11915 0.13001 0.15131 Eigenvalues --- 0.16064 0.16192 0.16377 0.17736 0.21582 Eigenvalues --- 0.31045 0.35812 0.37200 0.37443 0.38651 Eigenvalues --- 0.47846 0.59011 0.67159 1.40296 RFO step: Lambda=-6.55059954D-05 EMin= 6.11903340D-04 Quartic linear search produced a step of -0.46907. Iteration 1 RMS(Cart)= 0.06487650 RMS(Int)= 0.00172021 Iteration 2 RMS(Cart)= 0.00251264 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04439 -0.00040 -0.00120 0.00036 -0.00084 2.04354 R2 2.04264 -0.00054 0.00020 -0.00041 -0.00021 2.04243 R3 2.52225 -0.00114 -0.00319 0.00133 -0.00186 2.52039 R4 2.07078 -0.00136 0.00350 -0.00155 0.00195 2.07274 R5 2.78215 -0.00080 0.00232 -0.00227 0.00004 2.78219 R6 2.52860 -0.00603 -0.00320 -0.00034 -0.00354 2.52506 R7 2.06675 -0.00068 0.00208 -0.00130 0.00078 2.06754 R8 2.05099 -0.00267 0.00363 -0.00050 0.00313 2.05412 R9 2.04656 -0.00163 0.00069 -0.00060 0.00010 2.04666 A1 1.97735 -0.00010 -0.00039 -0.00061 -0.00098 1.97638 A2 2.15304 0.00046 0.00168 -0.00004 0.00167 2.15471 A3 2.15275 -0.00035 -0.00145 0.00072 -0.00070 2.15205 A4 2.12523 -0.00160 -0.00604 0.00339 -0.00265 2.12258 A5 2.16500 0.00144 0.00607 -0.00225 0.00382 2.16882 A6 1.99252 0.00017 -0.00007 -0.00114 -0.00120 1.99131 A7 2.16156 0.00175 0.00148 -0.00217 -0.00066 2.16089 A8 1.99335 0.00026 0.00039 -0.00033 0.00009 1.99344 A9 2.12825 -0.00201 -0.00222 0.00248 0.00028 2.12853 A10 2.14405 0.00045 -0.00084 0.00243 0.00160 2.14565 A11 2.16111 -0.00049 0.00300 -0.00162 0.00139 2.16250 A12 1.97801 0.00003 -0.00217 -0.00081 -0.00298 1.97503 D1 -3.12423 -0.00022 0.00922 -0.00655 0.00267 -3.12156 D2 -0.01641 0.00035 0.00762 -0.00645 0.00117 -0.01524 D3 0.00696 0.00001 -0.00087 0.00251 0.00164 0.00860 D4 3.11479 0.00058 -0.00246 0.00261 0.00014 3.11493 D5 0.59488 0.00007 0.04887 0.07681 0.12566 0.72054 D6 -2.55460 -0.00011 0.03292 0.07395 0.10688 -2.44771 D7 -2.57818 0.00056 0.04725 0.07699 0.12423 -2.45395 D8 0.55553 0.00039 0.03131 0.07412 0.10545 0.66098 D9 3.12114 0.00016 -0.00301 -0.00146 -0.00448 3.11666 D10 -0.01609 0.00041 -0.00806 0.00166 -0.00641 -0.02250 D11 -0.01198 0.00033 0.01406 0.00163 0.01570 0.00372 D12 3.13397 0.00058 0.00901 0.00475 0.01377 -3.13544 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.176841 0.001800 NO RMS Displacement 0.065230 0.001200 NO Predicted change in Energy=-7.156808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224036 0.297990 0.301968 2 1 0 -1.851796 -0.640988 0.688202 3 1 0 -3.301715 0.330896 0.226648 4 6 0 -1.434801 1.318597 -0.036133 5 1 0 -1.846217 2.264989 -0.407814 6 6 0 0.032191 1.308520 0.088045 7 6 0 0.797661 0.258940 -0.224816 8 1 0 1.881890 0.274650 -0.148934 9 1 0 0.459407 2.252863 0.438390 10 1 0 0.409132 -0.687775 -0.579447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081396 0.000000 3 H 1.080810 1.805508 0.000000 4 C 1.333733 2.130380 2.128374 0.000000 5 H 2.125000 3.105798 2.502345 1.096845 0.000000 6 C 2.481429 2.776720 3.477051 1.472272 2.165439 7 C 3.067520 2.943313 4.124789 2.478379 3.323826 8 H 4.130676 3.934412 5.197498 3.478934 4.234058 9 H 3.322801 3.711932 4.229046 2.164728 2.456036 10 H 2.946557 2.592474 3.931650 2.778634 3.719526 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.132236 1.086994 0.000000 9 H 1.094093 2.128376 2.506338 0.000000 10 H 2.138416 1.083045 1.811248 3.112212 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531482 -0.484243 0.094675 2 1 0 -1.193198 -1.424001 0.509207 3 1 0 -2.594594 -0.461562 -0.098787 4 6 0 -0.721710 0.548556 -0.142894 5 1 0 -1.100620 1.495143 -0.547207 6 6 0 0.722660 0.552126 0.142355 7 6 0 1.530125 -0.485551 -0.095706 8 1 0 2.599117 -0.459561 0.099576 9 1 0 1.097621 1.496455 0.548170 10 1 0 1.194113 -1.431799 -0.501536 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2433894 5.6465268 4.6107565 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 70.5879919454 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000178 0.001593 0.000529 Ang= 0.19 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) = 0.465464137906E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000122864 0.000382024 -0.000123068 2 1 -0.000069861 0.000116138 -0.000117995 3 1 0.000420166 -0.000033215 -0.000297334 4 6 0.000520778 0.001727197 0.001685852 5 1 0.000171310 -0.001810725 -0.000010270 6 6 0.000026446 -0.003398760 -0.002806003 7 6 0.001881701 0.002552941 0.001592892 8 1 -0.003414758 -0.000164823 -0.000104397 9 1 0.000452123 -0.001041394 -0.000046844 10 1 0.000134960 0.001670616 0.000227166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414758 RMS 0.001387459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390740 RMS 0.001156286 Search for a local minimum. Step number 32 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 25 27 29 28 30 31 32 DE= -8.61D-05 DEPred=-7.16D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4090D-02 6.9938D-01 Trust test= 1.20D+00 RLast= 2.33D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01880 0.02233 0.02536 0.02683 Eigenvalues --- 0.04369 0.04639 0.11914 0.13164 0.15299 Eigenvalues --- 0.16065 0.16232 0.16388 0.18156 0.21317 Eigenvalues --- 0.31597 0.34575 0.37191 0.37441 0.40773 Eigenvalues --- 0.42377 0.59088 0.67493 0.89160 RFO step: Lambda=-8.04982382D-05 EMin= 8.64924925D-04 Quartic linear search produced a step of 0.28114. Iteration 1 RMS(Cart)= 0.02770137 RMS(Int)= 0.00033750 Iteration 2 RMS(Cart)= 0.00039905 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04354 -0.00017 -0.00024 0.00028 0.00004 2.04358 R2 2.04243 -0.00040 -0.00006 -0.00087 -0.00093 2.04150 R3 2.52039 -0.00063 -0.00052 -0.00118 -0.00170 2.51869 R4 2.07274 -0.00162 0.00055 -0.00427 -0.00372 2.06901 R5 2.78219 -0.00101 0.00001 -0.00030 -0.00029 2.78190 R6 2.52506 -0.00439 -0.00099 -0.00280 -0.00380 2.52127 R7 2.06754 -0.00074 0.00022 -0.00230 -0.00208 2.06545 R8 2.05412 -0.00342 0.00088 -0.00532 -0.00444 2.04968 R9 2.04666 -0.00158 0.00003 -0.00167 -0.00164 2.04502 A1 1.97638 0.00005 -0.00027 0.00070 0.00042 1.97680 A2 2.15471 0.00009 0.00047 -0.00046 0.00001 2.15472 A3 2.15205 -0.00014 -0.00020 -0.00022 -0.00042 2.15163 A4 2.12258 -0.00061 -0.00075 0.00077 0.00001 2.12258 A5 2.16882 0.00016 0.00107 -0.00170 -0.00065 2.16817 A6 1.99131 0.00047 -0.00034 0.00128 0.00092 1.99224 A7 2.16089 0.00104 -0.00019 0.00135 0.00114 2.16204 A8 1.99344 0.00034 0.00003 -0.00016 -0.00016 1.99329 A9 2.12853 -0.00137 0.00008 -0.00098 -0.00092 2.12761 A10 2.14565 0.00042 0.00045 0.00112 0.00156 2.14722 A11 2.16250 -0.00071 0.00039 -0.00125 -0.00087 2.16163 A12 1.97503 0.00029 -0.00084 0.00013 -0.00071 1.97432 D1 -3.12156 -0.00037 0.00075 -0.00566 -0.00491 -3.12647 D2 -0.01524 0.00026 0.00033 0.00734 0.00766 -0.00757 D3 0.00860 -0.00005 0.00046 -0.00434 -0.00387 0.00473 D4 3.11493 0.00058 0.00004 0.00866 0.00870 3.12362 D5 0.72054 -0.00037 0.03533 0.00662 0.04194 0.76248 D6 -2.44771 -0.00002 0.03005 0.01491 0.04496 -2.40276 D7 -2.45395 0.00021 0.03493 0.01873 0.05366 -2.40029 D8 0.66098 0.00055 0.02965 0.02703 0.05668 0.71766 D9 3.11666 0.00034 -0.00126 0.00667 0.00541 3.12207 D10 -0.02250 0.00049 -0.00180 0.01140 0.00960 -0.01291 D11 0.00372 -0.00006 0.00441 -0.00226 0.00216 0.00588 D12 -3.13544 0.00009 0.00387 0.00247 0.00634 -3.12909 Item Value Threshold Converged? Maximum Force 0.004391 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.076662 0.001800 NO RMS Displacement 0.027720 0.001200 NO Predicted change in Energy=-4.525277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227138 0.302393 0.313285 2 1 0 -1.859815 -0.626725 0.727140 3 1 0 -3.303209 0.333218 0.222697 4 6 0 -1.434216 1.313894 -0.039669 5 1 0 -1.839878 2.247372 -0.443162 6 6 0 0.031702 1.302764 0.094869 7 6 0 0.800839 0.263457 -0.234297 8 1 0 1.881801 0.276550 -0.145962 9 1 0 0.454320 2.237845 0.471226 10 1 0 0.417313 -0.672084 -0.620015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081417 0.000000 3 H 1.080317 1.805364 0.000000 4 C 1.332831 2.129586 2.126899 0.000000 5 H 2.122528 3.103295 2.499738 1.094874 0.000000 6 C 2.480083 2.774984 3.475341 1.472121 2.164388 7 C 3.077338 2.965783 4.130003 2.477250 3.309521 8 H 4.134605 3.946886 5.198409 3.476111 4.221773 9 H 3.310761 3.691406 4.220000 2.163624 2.469725 10 H 2.968801 2.646167 3.945007 2.776521 3.694511 6 7 8 9 10 6 C 0.000000 7 C 1.334197 0.000000 8 H 2.129315 1.084645 0.000000 9 H 1.092990 2.125100 2.503059 0.000000 10 H 2.135364 1.082177 1.808137 3.108032 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536218 -0.479489 0.099729 2 1 0 -1.207601 -1.409770 0.542506 3 1 0 -2.595320 -0.458548 -0.112286 4 6 0 -0.720040 0.544262 -0.149722 5 1 0 -1.087974 1.478384 -0.586517 6 6 0 0.721141 0.546456 0.150497 7 6 0 1.534606 -0.480875 -0.100397 8 1 0 2.598317 -0.457827 0.110414 9 1 0 1.087479 1.481160 0.582645 10 1 0 1.208172 -1.415525 -0.537404 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4151371 5.6126738 4.6160391 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 70.6003254408 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000657 0.000087 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) = 0.464826577963E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.000458420 -0.000461156 0.000261112 2 1 -0.000053550 0.000064795 -0.000114301 3 1 0.000097129 -0.000048088 -0.000125263 4 6 0.001016624 0.001376236 0.000533553 5 1 -0.000083658 -0.000705408 -0.000032157 6 6 -0.000990318 -0.001636085 -0.001670108 7 6 0.002134855 0.000847620 0.000713131 8 1 -0.002138925 -0.000104491 -0.000115712 9 1 0.000567358 -0.000303596 0.000246927 10 1 -0.000091095 0.000970172 0.000302817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138925 RMS 0.000868013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142349 RMS 0.000596126 Search for a local minimum. Step number 33 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 27 29 28 30 31 32 33 DE= -6.38D-05 DEPred=-4.53D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4142D-01 3.0414D-01 Trust test= 1.41D+00 RLast= 1.01D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.01894 0.02204 0.02518 0.02673 Eigenvalues --- 0.04325 0.04621 0.11779 0.13090 0.15056 Eigenvalues --- 0.16068 0.16371 0.16399 0.18037 0.20542 Eigenvalues --- 0.30193 0.31890 0.36812 0.37338 0.37837 Eigenvalues --- 0.44161 0.59540 0.67138 0.79662 RFO step: Lambda=-2.33475427D-05 EMin= 9.23465296D-04 Quartic linear search produced a step of 0.74021. Iteration 1 RMS(Cart)= 0.01937092 RMS(Int)= 0.00017252 Iteration 2 RMS(Cart)= 0.00019981 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 -0.00012 0.00003 -0.00021 -0.00018 2.04341 R2 2.04150 -0.00009 -0.00069 0.00005 -0.00064 2.04086 R3 2.51869 0.00059 -0.00126 0.00233 0.00107 2.51976 R4 2.06901 -0.00056 -0.00276 -0.00024 -0.00300 2.06601 R5 2.78190 -0.00056 -0.00021 -0.00198 -0.00219 2.77971 R6 2.52127 -0.00161 -0.00281 0.00115 -0.00166 2.51961 R7 2.06545 0.00004 -0.00154 0.00129 -0.00025 2.06520 R8 2.04968 -0.00214 -0.00329 -0.00391 -0.00720 2.04248 R9 2.04502 -0.00091 -0.00121 -0.00041 -0.00162 2.04340 A1 1.97680 -0.00001 0.00031 -0.00089 -0.00058 1.97622 A2 2.15472 0.00003 0.00001 0.00021 0.00022 2.15494 A3 2.15163 -0.00002 -0.00031 0.00070 0.00039 2.15201 A4 2.12258 -0.00033 0.00000 -0.00028 -0.00030 2.12228 A5 2.16817 -0.00004 -0.00048 -0.00167 -0.00218 2.16599 A6 1.99224 0.00037 0.00068 0.00195 0.00261 1.99484 A7 2.16204 0.00065 0.00085 0.00192 0.00276 2.16480 A8 1.99329 0.00032 -0.00011 0.00216 0.00204 1.99532 A9 2.12761 -0.00097 -0.00068 -0.00398 -0.00467 2.12294 A10 2.14722 0.00038 0.00116 0.00388 0.00504 2.15226 A11 2.16163 -0.00065 -0.00064 -0.00463 -0.00527 2.15636 A12 1.97432 0.00027 -0.00053 0.00076 0.00023 1.97455 D1 -3.12647 -0.00020 -0.00363 -0.00373 -0.00735 -3.13382 D2 -0.00757 0.00007 0.00567 -0.00417 0.00150 -0.00607 D3 0.00473 -0.00001 -0.00287 -0.00046 -0.00332 0.00141 D4 3.12362 0.00025 0.00644 -0.00090 0.00553 3.12916 D5 0.76248 -0.00022 0.03105 -0.00151 0.02952 0.79200 D6 -2.40276 0.00005 0.03328 0.00307 0.03636 -2.36640 D7 -2.40029 0.00002 0.03972 -0.00195 0.03776 -2.36253 D8 0.71766 0.00029 0.04195 0.00264 0.04460 0.76226 D9 3.12207 0.00023 0.00401 0.00076 0.00475 3.12682 D10 -0.01291 0.00020 0.00710 -0.00177 0.00533 -0.00757 D11 0.00588 -0.00009 0.00160 -0.00426 -0.00266 0.00322 D12 -3.12909 -0.00011 0.00469 -0.00678 -0.00208 -3.13118 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.049950 0.001800 NO RMS Displacement 0.019372 0.001200 NO Predicted change in Energy=-2.574177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228771 0.305743 0.321624 2 1 0 -1.863883 -0.616644 0.752110 3 1 0 -3.303784 0.333281 0.221905 4 6 0 -1.433650 1.311923 -0.043530 5 1 0 -1.836422 2.234702 -0.469594 6 6 0 0.030418 1.299312 0.098157 7 6 0 0.804086 0.267687 -0.240852 8 1 0 1.880548 0.275921 -0.144058 9 1 0 0.452120 2.225574 0.496331 10 1 0 0.421055 -0.658815 -0.645984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081323 0.000000 3 H 1.079979 1.804658 0.000000 4 C 1.333399 2.130144 2.127345 0.000000 5 H 2.121519 3.102175 2.499344 1.093287 0.000000 6 C 2.478114 2.772529 3.473533 1.470962 2.163882 7 C 3.084810 2.980952 4.134373 2.477262 3.300568 8 H 4.135728 3.952284 5.197549 3.473803 4.214102 9 H 3.302037 3.675254 4.214605 2.163870 2.484053 10 H 2.981311 2.679064 3.951191 2.772488 3.674201 6 7 8 9 10 6 C 0.000000 7 C 1.333319 0.000000 8 H 2.128140 1.080836 0.000000 9 H 1.092857 2.121471 2.500330 0.000000 10 H 2.130869 1.081319 1.804377 3.102507 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539247 -0.476559 0.103527 2 1 0 -1.216194 -1.400856 0.562408 3 1 0 -2.595699 -0.458431 -0.119936 4 6 0 -0.718717 0.542227 -0.154851 5 1 0 -1.079913 1.466479 -0.613733 6 6 0 0.719106 0.542351 0.155619 7 6 0 1.538601 -0.476948 -0.103607 8 1 0 2.596421 -0.459256 0.117546 9 1 0 1.081193 1.467443 0.611069 10 1 0 1.215731 -1.401803 -0.561481 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5286632 5.5893742 4.6201114 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 70.6104699559 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 0.000454 -0.000001 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464549282789E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.000023591 -0.000052370 -0.000082737 2 1 0.000021810 0.000111999 0.000012487 3 1 -0.000057330 0.000070520 -0.000012750 4 6 0.000030608 -0.000234624 0.000177132 5 1 -0.000238721 0.000132059 -0.000032417 6 6 -0.000212681 -0.000386541 -0.000440529 7 6 0.000589045 -0.000161552 0.000086704 8 1 -0.000347548 0.000130388 0.000033370 9 1 0.000313008 0.000225408 0.000210318 10 1 -0.000121781 0.000164711 0.000048422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589045 RMS 0.000211354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388455 RMS 0.000146344 Search for a local minimum. Step number 34 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 27 29 28 30 31 32 33 34 DE= -2.77D-05 DEPred=-2.57D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 2.3784D-01 2.3122D-01 Trust test= 1.08D+00 RLast= 7.71D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00094 0.01887 0.02210 0.02463 0.02627 Eigenvalues --- 0.04416 0.04610 0.11445 0.13109 0.14338 Eigenvalues --- 0.16063 0.16236 0.16380 0.18051 0.19324 Eigenvalues --- 0.30614 0.32370 0.36486 0.37287 0.37699 Eigenvalues --- 0.44331 0.58881 0.67119 0.80072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-1.35866439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08365 -0.08365 Iteration 1 RMS(Cart)= 0.00487210 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04341 -0.00008 -0.00001 -0.00019 -0.00020 2.04320 R2 2.04086 0.00006 -0.00005 0.00017 0.00012 2.04098 R3 2.51976 -0.00011 0.00009 -0.00022 -0.00013 2.51963 R4 2.06601 0.00021 -0.00025 0.00056 0.00031 2.06632 R5 2.77971 0.00021 -0.00018 0.00007 -0.00011 2.77961 R6 2.51961 -0.00008 -0.00014 0.00009 -0.00005 2.51956 R7 2.06520 0.00039 -0.00002 0.00072 0.00070 2.06590 R8 2.04248 -0.00034 -0.00060 -0.00053 -0.00113 2.04135 R9 2.04340 -0.00012 -0.00014 -0.00004 -0.00018 2.04322 A1 1.97622 0.00008 -0.00005 0.00040 0.00035 1.97656 A2 2.15494 -0.00003 0.00002 0.00005 0.00007 2.15501 A3 2.15201 -0.00005 0.00003 -0.00045 -0.00042 2.15160 A4 2.12228 -0.00021 -0.00003 -0.00142 -0.00144 2.12084 A5 2.16599 0.00007 -0.00018 0.00086 0.00068 2.16667 A6 1.99484 0.00014 0.00022 0.00054 0.00076 1.99560 A7 2.16480 0.00019 0.00023 0.00116 0.00139 2.16619 A8 1.99532 0.00010 0.00017 0.00031 0.00048 1.99580 A9 2.12294 -0.00029 -0.00039 -0.00144 -0.00183 2.12111 A10 2.15226 -0.00008 0.00042 -0.00076 -0.00034 2.15192 A11 2.15636 -0.00014 -0.00044 -0.00025 -0.00069 2.15567 A12 1.97455 0.00022 0.00002 0.00101 0.00102 1.97557 D1 -3.13382 0.00005 -0.00062 0.00137 0.00075 -3.13307 D2 -0.00607 0.00004 0.00013 0.00071 0.00083 -0.00524 D3 0.00141 -0.00001 -0.00028 0.00059 0.00031 0.00171 D4 3.12916 -0.00003 0.00046 -0.00007 0.00039 3.12954 D5 0.79200 -0.00004 0.00247 -0.01327 -0.01080 0.78120 D6 -2.36640 0.00005 0.00304 -0.01094 -0.00790 -2.37430 D7 -2.36253 -0.00006 0.00316 -0.01390 -0.01074 -2.37327 D8 0.76226 0.00003 0.00373 -0.01157 -0.00784 0.75442 D9 3.12682 0.00006 0.00040 0.00163 0.00202 3.12884 D10 -0.00757 0.00005 0.00045 0.00249 0.00293 -0.00464 D11 0.00322 -0.00004 -0.00022 -0.00088 -0.00110 0.00212 D12 -3.13118 -0.00004 -0.00017 -0.00002 -0.00019 -3.13137 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.012744 0.001800 NO RMS Displacement 0.004872 0.001200 NO Predicted change in Energy=-1.663501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228325 0.305030 0.319843 2 1 0 -1.862813 -0.619178 0.745602 3 1 0 -3.303573 0.333594 0.222309 4 6 0 -1.433858 1.312737 -0.042255 5 1 0 -1.838920 2.237213 -0.462851 6 6 0 0.030526 1.300003 0.095498 7 6 0 0.804089 0.266852 -0.238979 8 1 0 1.879999 0.276027 -0.142853 9 1 0 0.454273 2.227417 0.489819 10 1 0 0.420320 -0.661011 -0.640024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081217 0.000000 3 H 1.080040 1.804827 0.000000 4 C 1.333329 2.130028 2.127099 0.000000 5 H 2.120749 3.101597 2.497683 1.093450 0.000000 6 C 2.478449 2.773198 3.473650 1.470904 2.164474 7 C 3.083711 2.977720 4.134021 2.478101 3.304230 8 H 4.134400 3.949607 5.196738 3.473693 4.216517 9 H 3.304663 3.679323 4.216579 2.164436 2.483226 10 H 2.978238 2.671031 3.949713 2.773263 3.679030 6 7 8 9 10 6 C 0.000000 7 C 1.333295 0.000000 8 H 2.127414 1.080235 0.000000 9 H 1.093228 2.120691 2.498177 0.000000 10 H 2.130377 1.081224 1.804407 3.101727 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538559 -0.477475 0.102611 2 1 0 -1.213971 -1.403646 0.556350 3 1 0 -2.595624 -0.458409 -0.118158 4 6 0 -0.719311 0.542989 -0.152834 5 1 0 -1.083782 1.468960 -0.606012 6 6 0 0.719439 0.543119 0.153040 7 6 0 1.538323 -0.477570 -0.102496 8 1 0 2.595772 -0.458876 0.117415 9 1 0 1.084099 1.469318 0.605064 10 1 0 1.214153 -1.403724 -0.556584 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5179354 5.5936840 4.6181963 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 70.6120786347 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000138 -0.000060 Ang= -0.02 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) = 0.464527754495E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 -0.000040646 -0.000142325 -0.000013091 2 1 0.000017404 0.000050008 0.000015454 3 1 -0.000042559 0.000040062 0.000007509 4 6 0.000127632 -0.000052732 -0.000003392 5 1 -0.000116119 0.000123358 -0.000031103 6 6 -0.000211921 -0.000159038 -0.000080957 7 6 0.000236565 -0.000184815 -0.000068909 8 1 -0.000046848 0.000078932 0.000026957 9 1 0.000156014 0.000182541 0.000107585 10 1 -0.000079522 0.000064009 0.000039947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236565 RMS 0.000106360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254133 RMS 0.000071091 Search for a local minimum. Step number 35 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 27 29 28 30 31 32 33 34 35 DE= -2.15D-06 DEPred=-1.66D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 3.8887D-01 5.8772D-02 Trust test= 1.29D+00 RLast= 1.96D-02 DXMaxT set to 2.31D-01 ITU= 1 1 1 1 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 1 Eigenvalues --- 0.00090 0.01931 0.02224 0.02538 0.02667 Eigenvalues --- 0.04439 0.04570 0.10565 0.12116 0.13135 Eigenvalues --- 0.15889 0.16133 0.16386 0.18036 0.18423 Eigenvalues --- 0.31002 0.32738 0.35643 0.37195 0.37652 Eigenvalues --- 0.42918 0.56572 0.67559 0.82940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-3.56108997D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45244 -0.47321 0.02077 Iteration 1 RMS(Cart)= 0.00164821 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 -0.00003 -0.00009 -0.00007 -0.00015 2.04305 R2 2.04098 0.00004 0.00007 0.00008 0.00014 2.04112 R3 2.51963 0.00008 -0.00008 0.00027 0.00019 2.51982 R4 2.06632 0.00016 0.00020 0.00037 0.00057 2.06689 R5 2.77961 0.00006 0.00000 -0.00021 -0.00022 2.77939 R6 2.51956 0.00010 0.00001 0.00020 0.00022 2.51978 R7 2.06590 0.00025 0.00032 0.00047 0.00079 2.06669 R8 2.04135 -0.00004 -0.00036 -0.00003 -0.00039 2.04096 R9 2.04322 -0.00004 -0.00005 -0.00003 -0.00008 2.04314 A1 1.97656 0.00004 0.00017 0.00015 0.00031 1.97688 A2 2.15501 -0.00002 0.00003 -0.00011 -0.00008 2.15492 A3 2.15160 -0.00002 -0.00020 -0.00004 -0.00024 2.15136 A4 2.12084 -0.00006 -0.00065 -0.00010 -0.00074 2.12009 A5 2.16667 0.00000 0.00035 -0.00024 0.00011 2.16679 A6 1.99560 0.00006 0.00029 0.00033 0.00062 1.99623 A7 2.16619 0.00005 0.00057 0.00005 0.00062 2.16681 A8 1.99580 0.00004 0.00017 0.00030 0.00047 1.99628 A9 2.12111 -0.00009 -0.00073 -0.00036 -0.00109 2.12002 A10 2.15192 -0.00005 -0.00026 0.00002 -0.00024 2.15168 A11 2.15567 -0.00008 -0.00020 -0.00064 -0.00085 2.15482 A12 1.97557 0.00013 0.00046 0.00063 0.00109 1.97666 D1 -3.13307 0.00004 0.00049 0.00053 0.00102 -3.13205 D2 -0.00524 0.00002 0.00035 0.00026 0.00061 -0.00463 D3 0.00171 -0.00001 0.00021 -0.00045 -0.00024 0.00147 D4 3.12954 -0.00003 0.00006 -0.00071 -0.00065 3.12889 D5 0.78120 0.00000 -0.00550 0.00245 -0.00305 0.77815 D6 -2.37430 0.00001 -0.00433 0.00176 -0.00257 -2.37687 D7 -2.37327 -0.00002 -0.00564 0.00220 -0.00344 -2.37671 D8 0.75442 -0.00001 -0.00447 0.00151 -0.00296 0.75145 D9 3.12884 0.00001 0.00082 -0.00066 0.00016 3.12900 D10 -0.00464 -0.00001 0.00122 -0.00143 -0.00021 -0.00486 D11 0.00212 -0.00001 -0.00044 0.00007 -0.00037 0.00175 D12 -3.13137 -0.00002 -0.00004 -0.00070 -0.00074 -3.13211 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004380 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-4.607907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228239 0.304607 0.318974 2 1 0 -1.862514 -0.619967 0.743547 3 1 0 -3.303647 0.333848 0.222557 4 6 0 -1.433870 1.312906 -0.042062 5 1 0 -1.840021 2.238159 -0.460680 6 6 0 0.030489 1.300033 0.094724 7 6 0 0.804324 0.266538 -0.238515 8 1 0 1.880045 0.276420 -0.142670 9 1 0 0.455308 2.227921 0.487940 10 1 0 0.419842 -0.661782 -0.637706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.080117 1.805009 0.000000 4 C 1.333431 2.130004 2.127121 0.000000 5 H 2.120660 3.101540 2.497081 1.093752 0.000000 6 C 2.478510 2.773235 3.473660 1.470789 2.165032 7 C 3.083615 2.976971 4.134312 2.478505 3.305935 8 H 4.134236 3.949131 5.196860 3.473681 4.217635 9 H 3.305921 3.680774 4.217545 2.164982 2.483651 10 H 2.976824 2.668100 3.949139 2.773163 3.680758 6 7 8 9 10 6 C 0.000000 7 C 1.333410 0.000000 8 H 2.127205 1.080028 0.000000 9 H 1.093648 2.120512 2.497178 0.000000 10 H 2.129969 1.081183 1.804848 3.101405 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538403 -0.477834 0.102211 2 1 0 -1.213344 -1.404390 0.554633 3 1 0 -2.595811 -0.458106 -0.117220 4 6 0 -0.719455 0.543244 -0.152271 5 1 0 -1.085362 1.469990 -0.603432 6 6 0 0.719450 0.543244 0.152317 7 6 0 1.538427 -0.477765 -0.102242 8 1 0 2.595761 -0.458366 0.117143 9 1 0 1.085383 1.469906 0.603378 10 1 0 1.213255 -1.404372 -0.554590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148415 5.5944129 4.6172044 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 70.6106676062 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000050 -0.000017 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) = 0.464522780642E-01 A.U. after 9 cycles NFock= 8 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 -0.000004816 -0.000001438 0.000022055 2 1 0.000012978 0.000001196 -0.000004973 3 1 -0.000000056 0.000009850 -0.000010261 4 6 -0.000005076 -0.000023934 -0.000013944 5 1 0.000002049 0.000011508 0.000002461 6 6 -0.000008055 -0.000027494 -0.000005239 7 6 -0.000036548 -0.000079660 -0.000028271 8 1 0.000037868 0.000034259 0.000013749 9 1 0.000012961 0.000060334 0.000021662 10 1 -0.000011305 0.000015377 0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079660 RMS 0.000024913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064013 RMS 0.000017577 Search for a local minimum. Step number 36 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 27 29 28 30 31 32 33 34 35 36 DE= -4.97D-07 DEPred=-4.61D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.73D-03 DXMaxT set to 2.31D-01 ITU= 0 1 1 1 1 0 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 Eigenvalues --- 0.00093 0.01923 0.02223 0.02532 0.02641 Eigenvalues --- 0.04398 0.04582 0.10520 0.12108 0.13224 Eigenvalues --- 0.15833 0.16174 0.16386 0.17922 0.18289 Eigenvalues --- 0.29498 0.31089 0.36044 0.37208 0.37780 Eigenvalues --- 0.44857 0.55396 0.68023 0.81142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-1.96958960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04186 -0.00785 -0.05356 0.01954 Iteration 1 RMS(Cart)= 0.00034781 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 -0.00001 0.00001 0.00000 2.04305 R2 2.04112 0.00000 0.00002 0.00000 0.00002 2.04114 R3 2.51982 -0.00001 -0.00002 0.00000 -0.00002 2.51980 R4 2.06689 0.00001 0.00009 -0.00003 0.00006 2.06695 R5 2.77939 0.00000 0.00003 -0.00003 0.00000 2.77939 R6 2.51978 0.00002 0.00004 0.00000 0.00004 2.51982 R7 2.06669 0.00006 0.00006 0.00009 0.00015 2.06684 R8 2.04096 0.00004 0.00009 0.00002 0.00010 2.04106 R9 2.04314 -0.00001 0.00002 -0.00003 -0.00001 2.04313 A1 1.97688 0.00002 0.00004 0.00011 0.00015 1.97702 A2 2.15492 -0.00001 -0.00001 -0.00006 -0.00007 2.15486 A3 2.15136 -0.00001 -0.00003 -0.00005 -0.00008 2.15128 A4 2.12009 0.00001 -0.00007 0.00005 -0.00002 2.12007 A5 2.16679 0.00000 0.00007 -0.00003 0.00004 2.16683 A6 1.99623 -0.00001 0.00000 -0.00002 -0.00002 1.99621 A7 2.16681 -0.00001 0.00002 -0.00002 0.00000 2.16681 A8 1.99628 -0.00001 0.00000 -0.00006 -0.00006 1.99622 A9 2.12002 0.00002 -0.00002 0.00007 0.00006 2.12008 A10 2.15168 -0.00004 -0.00012 -0.00020 -0.00032 2.15135 A11 2.15482 0.00000 0.00004 -0.00003 0.00001 2.15484 A12 1.97666 0.00004 0.00008 0.00023 0.00031 1.97697 D1 -3.13205 0.00000 0.00021 -0.00011 0.00010 -3.13196 D2 -0.00463 -0.00001 0.00002 -0.00022 -0.00019 -0.00483 D3 0.00147 0.00001 0.00007 0.00027 0.00033 0.00181 D4 3.12889 0.00000 -0.00012 0.00016 0.00004 3.12894 D5 0.77815 0.00000 -0.00107 0.00056 -0.00051 0.77764 D6 -2.37687 0.00000 -0.00109 0.00059 -0.00049 -2.37736 D7 -2.37671 0.00000 -0.00125 0.00046 -0.00078 -2.37750 D8 0.75145 0.00000 -0.00126 0.00050 -0.00076 0.75069 D9 3.12900 0.00000 -0.00002 0.00000 -0.00002 3.12898 D10 -0.00486 0.00000 -0.00001 0.00007 0.00006 -0.00480 D11 0.00175 0.00000 0.00000 -0.00004 -0.00004 0.00171 D12 -3.13211 0.00000 0.00000 0.00003 0.00004 -3.13207 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000944 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.494772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0936 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.08 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4723 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1478 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3754 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.149 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3782 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4683 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2819 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4624 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4535 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2655 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0845 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2725 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5848 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1846 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1755 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0551 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2784 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2782 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.1 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228239 0.304607 0.318974 2 1 0 -1.862514 -0.619967 0.743547 3 1 0 -3.303647 0.333848 0.222557 4 6 0 -1.433870 1.312906 -0.042062 5 1 0 -1.840021 2.238159 -0.460680 6 6 0 0.030489 1.300033 0.094724 7 6 0 0.804324 0.266538 -0.238515 8 1 0 1.880045 0.276420 -0.142670 9 1 0 0.455308 2.227921 0.487940 10 1 0 0.419842 -0.661782 -0.637706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.080117 1.805009 0.000000 4 C 1.333431 2.130004 2.127121 0.000000 5 H 2.120660 3.101540 2.497081 1.093752 0.000000 6 C 2.478510 2.773235 3.473660 1.470789 2.165032 7 C 3.083615 2.976971 4.134312 2.478505 3.305935 8 H 4.134236 3.949131 5.196860 3.473681 4.217635 9 H 3.305921 3.680774 4.217545 2.164982 2.483651 10 H 2.976824 2.668100 3.949139 2.773163 3.680758 6 7 8 9 10 6 C 0.000000 7 C 1.333410 0.000000 8 H 2.127205 1.080028 0.000000 9 H 1.093648 2.120512 2.497178 0.000000 10 H 2.129969 1.081183 1.804848 3.101405 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538403 -0.477834 0.102211 2 1 0 -1.213344 -1.404390 0.554633 3 1 0 -2.595811 -0.458106 -0.117220 4 6 0 -0.719455 0.543244 -0.152271 5 1 0 -1.085362 1.469990 -0.603432 6 6 0 0.719450 0.543244 0.152317 7 6 0 1.538427 -0.477765 -0.102242 8 1 0 2.595761 -0.458366 0.117143 9 1 0 1.085383 1.469906 0.603378 10 1 0 1.213255 -1.404372 -0.554590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148415 5.5944129 4.6172044 ********************************************************************** 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 -0.94202 -0.80283 -0.68316 -0.61422 Alpha occ. eigenvalues -- -0.54483 -0.53673 -0.47184 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23288 0.23335 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80283 -0.68316 -0.61422 1 1 C 1S 0.36776 0.47762 0.37311 -0.22778 0.04130 2 1PX 0.11685 0.02858 -0.10603 0.12955 -0.34814 3 1PY 0.10337 0.09707 -0.13103 0.29621 0.14086 4 1PZ -0.02203 -0.02764 0.01884 -0.11766 -0.09465 5 2 H 1S 0.14533 0.17418 0.22754 -0.26518 -0.14750 6 3 H 1S 0.12213 0.21094 0.22886 -0.17469 0.25327 7 4 C 1S 0.50836 0.32411 -0.28400 0.30969 -0.00226 8 1PX 0.05422 -0.22629 -0.23243 -0.14590 -0.29114 9 1PY -0.08923 -0.10314 -0.23127 0.13394 0.30510 10 1PZ 0.03970 0.01369 0.01213 -0.12958 -0.11794 11 5 H 1S 0.18135 0.13802 -0.19868 0.27756 0.26570 12 6 C 1S 0.50844 -0.32400 -0.28405 -0.30960 -0.00227 13 1PX -0.05417 -0.22632 0.23241 -0.14601 0.29112 14 1PY -0.08923 0.10310 -0.23130 -0.13390 0.30516 15 1PZ -0.03971 0.01369 -0.01215 -0.12958 0.11797 16 7 C 1S 0.36785 -0.47754 0.37315 0.22771 0.04129 17 1PX -0.11686 0.02855 0.10607 0.12956 0.34818 18 1PY 0.10338 -0.09703 -0.13109 -0.29620 0.14081 19 1PZ 0.02205 -0.02765 -0.01884 -0.11765 0.09464 20 8 H 1S 0.12217 -0.21093 0.22894 0.17472 0.25326 21 9 H 1S 0.18141 -0.13801 -0.19874 -0.27754 0.26575 22 10 H 1S 0.14536 -0.17414 0.22757 0.26511 -0.14751 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53673 -0.47184 -0.43498 -0.41332 1 1 C 1S -0.01893 0.01252 -0.01537 -0.00805 -0.04588 2 1PX 0.15580 0.44858 0.19235 -0.31085 -0.14290 3 1PY 0.40261 0.07209 -0.38438 0.11574 0.06713 4 1PZ -0.16592 0.15100 0.08621 -0.12739 0.42739 5 2 H 1S -0.27113 0.09204 0.31057 -0.21706 0.04654 6 3 H 1S -0.09477 -0.32555 -0.17150 0.27259 0.01834 7 4 C 1S 0.00854 0.05357 0.08175 0.05077 0.02547 8 1PX -0.31060 -0.04445 0.06026 0.40065 -0.08559 9 1PY -0.30592 -0.24182 0.20662 -0.14842 0.32684 10 1PZ -0.00019 0.24791 -0.25003 0.11119 0.38966 11 5 H 1S -0.11258 -0.17864 0.25735 -0.23387 0.14545 12 6 C 1S 0.00869 -0.05352 -0.08175 0.05080 -0.02545 13 1PX 0.31072 -0.04367 0.06046 -0.40062 -0.08551 14 1PY -0.30653 0.24096 -0.20660 -0.14854 -0.32683 15 1PZ -0.00046 0.24790 -0.25000 -0.11121 0.38970 16 7 C 1S -0.01887 -0.01260 0.01540 -0.00805 0.04586 17 1PX -0.15702 0.44815 0.19227 0.31085 -0.14292 18 1PY 0.40273 -0.07101 0.38444 0.11588 -0.06715 19 1PZ 0.16549 0.15145 0.08620 0.12746 0.42741 20 8 H 1S -0.09571 0.32527 0.17138 0.27258 -0.01837 21 9 H 1S -0.11301 0.17830 -0.25726 -0.23394 -0.14541 22 10 H 1S -0.27080 -0.09281 -0.31059 -0.21721 -0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02267 0.02396 -0.03306 -0.00371 -0.08190 2 1PX -0.07060 -0.07673 -0.10639 0.13602 -0.01753 3 1PY 0.23486 0.23129 0.13215 -0.00095 -0.29748 4 1PZ 0.49369 0.48051 0.40991 0.03071 0.09048 5 2 H 1S -0.00857 0.00159 -0.00258 -0.09534 -0.25150 6 3 H 1S -0.01037 -0.00733 0.01035 0.21664 0.08788 7 4 C 1S -0.00545 -0.00905 0.00685 0.27194 -0.03610 8 1PX -0.07229 0.08611 0.09149 0.57612 -0.04527 9 1PY 0.11071 -0.16879 -0.21625 -0.02102 -0.35061 10 1PZ 0.41747 -0.41344 -0.49311 0.12139 0.20133 11 5 H 1S -0.06058 -0.04696 0.06014 0.05913 0.39841 12 6 C 1S -0.00547 0.00904 0.00689 -0.27200 -0.03570 13 1PX 0.07226 0.08609 -0.09148 0.57608 0.04542 14 1PY 0.11071 0.16878 -0.21626 0.02105 -0.35045 15 1PZ -0.41743 -0.41341 0.49314 0.12139 -0.20125 16 7 C 1S 0.02272 -0.02401 -0.03303 0.00371 -0.08205 17 1PX 0.07059 -0.07673 0.10640 0.13596 0.01761 18 1PY 0.23485 -0.23128 0.13215 0.00100 -0.29764 19 1PZ -0.49367 0.48048 -0.40995 0.03072 -0.09053 20 8 H 1S -0.01038 0.00735 0.01033 -0.21658 0.08788 21 9 H 1S -0.06057 0.04697 0.06011 -0.05911 0.39791 22 10 H 1S -0.00857 -0.00157 -0.00260 0.09540 -0.25150 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21754 0.23288 0.23335 1 1 C 1S 0.07918 -0.19102 -0.09181 -0.18493 0.40391 2 1PX 0.07969 -0.22798 -0.44201 0.37260 -0.11248 3 1PY -0.18303 -0.36096 -0.12566 -0.08004 0.09038 4 1PZ 0.10806 0.11567 -0.04510 0.10478 -0.05456 5 2 H 1S -0.30276 -0.13254 0.13460 -0.08028 -0.15274 6 3 H 1S 0.04533 -0.02452 -0.34987 0.46668 -0.38422 7 4 C 1S -0.24461 0.39206 0.26511 -0.03858 -0.23257 8 1PX -0.04822 -0.15234 -0.17541 -0.22608 0.20083 9 1PY -0.29895 -0.22509 -0.14628 0.11968 0.04140 10 1PZ 0.07871 0.03266 0.04461 -0.08836 0.00705 11 5 H 1S 0.43669 -0.15169 -0.10785 -0.15283 0.18066 12 6 C 1S 0.24404 -0.39061 0.26747 0.04711 -0.23112 13 1PX -0.04867 -0.15135 0.17648 -0.21850 -0.20909 14 1PY 0.29927 0.22405 -0.14714 -0.12165 0.03666 15 1PZ 0.07879 0.03234 -0.04466 -0.08833 -0.01040 16 7 C 1S -0.07895 0.19049 -0.09329 0.16929 0.41044 17 1PX 0.07925 -0.22554 0.44306 0.36871 0.12625 18 1PY 0.18370 0.36002 -0.12743 0.07695 0.09321 19 1PZ 0.10821 0.11584 0.04453 0.10297 0.05843 20 8 H 1S -0.04512 0.02267 -0.34959 -0.45229 -0.40126 21 9 H 1S -0.43650 0.15132 -0.10928 0.14652 0.18653 22 10 H 1S 0.30304 0.13306 0.13441 0.08679 -0.14962 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20148 0.37800 2 1PX -0.07843 0.06652 3 1PY 0.30204 -0.14900 4 1PZ -0.14628 0.06871 5 2 H 1S 0.42508 -0.40832 6 3 H 1S 0.02445 -0.16891 7 4 C 1S -0.17916 0.01347 8 1PX 0.11260 0.02105 9 1PY -0.15714 0.28326 10 1PZ 0.10950 -0.08050 11 5 H 1S 0.27971 -0.20735 12 6 C 1S -0.17946 -0.01358 13 1PX -0.11224 0.02102 14 1PY -0.15707 -0.28333 15 1PZ -0.10937 -0.08054 16 7 C 1S -0.20162 -0.37816 17 1PX 0.07764 0.06632 18 1PY 0.30175 0.14907 19 1PZ 0.14596 0.06864 20 8 H 1S 0.02534 0.16924 21 9 H 1S 0.27976 0.20751 22 10 H 1S 0.42457 0.40834 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX -0.03932 1.09645 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00987 0.02897 -0.02954 1.04958 5 2 H 1S 0.55355 0.27008 -0.68625 0.34081 0.84622 6 3 H 1S 0.55678 -0.79037 0.04336 -0.17570 -0.00045 7 4 C 1S 0.32542 0.32347 0.38964 -0.09256 0.00428 8 1PX -0.30038 -0.11395 -0.39581 -0.05577 0.01144 9 1PY -0.39596 -0.40499 -0.19107 0.40226 0.01452 10 1PZ 0.09590 -0.05723 0.39965 0.79954 -0.00337 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01315 0.08890 12 6 C 1S -0.00453 -0.01839 0.00049 -0.01515 -0.01915 13 1PX 0.01082 0.02878 0.00663 -0.00263 0.02848 14 1PY 0.00785 -0.00177 -0.01071 -0.03009 0.00013 15 1PZ 0.00459 0.02116 0.01217 -0.01011 0.00393 16 7 C 1S -0.01060 -0.01277 0.01820 0.03165 0.00229 17 1PX 0.01277 0.00769 0.00471 0.00009 -0.00957 18 1PY 0.01819 -0.00472 0.04771 0.09508 -0.00110 19 1PZ -0.03163 0.00010 -0.09508 -0.13927 0.00727 20 8 H 1S 0.00386 0.00206 -0.00700 -0.01001 -0.00279 21 9 H 1S 0.03270 0.04104 0.00359 -0.07034 0.00638 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01502 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10585 8 1PX -0.00119 -0.01169 0.97875 9 1PY 0.00992 0.05838 -0.02666 1.03796 10 1PZ -0.00281 -0.02511 0.00894 -0.03116 0.99013 11 5 H 1S -0.02233 0.56275 -0.27285 0.68026 -0.32771 12 6 C 1S 0.05262 0.26148 0.46085 -0.02297 0.10661 13 1PX -0.07809 -0.46084 -0.63707 0.02239 -0.18308 14 1PY -0.00600 -0.02298 -0.02241 0.09258 -0.01957 15 1PZ -0.01770 -0.10661 -0.18308 0.01956 0.18105 16 7 C 1S 0.00386 -0.00453 -0.01082 0.00785 -0.00459 17 1PX -0.00206 0.01839 0.02877 0.00177 0.02116 18 1PY -0.00700 0.00050 -0.00663 -0.01071 -0.01217 19 1PZ 0.01000 0.01514 -0.00264 0.03009 -0.01012 20 8 H 1S 0.00861 0.05261 0.07809 -0.00600 0.01770 21 9 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 22 10 H 1S -0.00279 -0.01916 -0.02849 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10583 13 1PX 0.02969 0.01167 0.97875 14 1PY 0.01342 0.05837 0.02666 1.03797 15 1PZ -0.01623 0.02512 0.00895 0.03116 0.99012 16 7 C 1S 0.03269 0.32544 0.30042 -0.39594 -0.09599 17 1PX -0.04104 -0.32346 -0.11395 0.40497 -0.05720 18 1PY 0.00358 0.38961 0.39580 -0.19105 -0.39968 19 1PZ 0.07035 0.09263 -0.05571 -0.40230 0.79952 20 8 H 1S -0.01135 -0.01425 0.00117 0.00992 0.00283 21 9 H 1S -0.00239 0.56276 0.27286 0.68027 0.32768 22 10 H 1S 0.00639 0.00429 -0.01144 0.01451 0.00339 16 17 18 19 20 16 7 C 1S 1.11918 17 1PX 0.03932 1.09646 18 1PY -0.05130 0.04589 1.06594 19 1PZ -0.00989 0.02899 0.02954 1.04959 20 8 H 1S 0.55682 0.79035 0.04323 0.17568 0.85116 21 9 H 1S -0.00797 0.00465 -0.02164 -0.01316 -0.02232 22 10 H 1S 0.55349 -0.27019 -0.68627 -0.34079 -0.00042 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.08891 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04958 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10583 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11918 17 1PX 0.00000 1.09646 18 1PY 0.00000 0.00000 1.06594 19 1PZ 0.00000 0.00000 0.00000 1.04959 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11919 2 1PX 1.09645 3 1PY 1.06592 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10583 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99012 16 7 C 1S 1.11918 17 1PX 1.09646 18 1PY 1.06594 19 1PZ 1.04959 20 8 H 1S 0.85116 21 9 H 1S 0.85878 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846225 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112694 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112672 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331159 0.000000 0.000000 0.000000 8 H 0.000000 0.851164 0.000000 0.000000 9 H 0.000000 0.000000 0.858785 0.000000 10 H 0.000000 0.000000 0.000000 0.846229 Mulliken charges: 1 1 C -0.331141 2 H 0.153775 3 H 0.148837 4 C -0.112694 5 H 0.141231 6 C -0.112672 7 C -0.331159 8 H 0.148836 9 H 0.141215 10 H 0.153771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028528 4 C 0.028537 6 C 0.028544 7 C -0.028552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1422 Z= 0.0000 Tot= 0.1422 N-N= 7.061066760625D+01 E-N=-1.143415310122D+02 KE=-1.311239126305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013623 2 O -0.942020 -0.919948 3 O -0.802831 -0.789253 4 O -0.683157 -0.673609 5 O -0.614220 -0.577699 6 O -0.544825 -0.475377 7 O -0.536729 -0.498300 8 O -0.471843 -0.460859 9 O -0.434985 -0.423355 10 O -0.413321 -0.383739 11 O -0.359010 -0.340434 12 V 0.019442 -0.241447 13 V 0.063587 -0.213475 14 V 0.159976 -0.164510 15 V 0.195751 -0.190122 16 V 0.210844 -0.215512 17 V 0.214469 -0.145386 18 V 0.217540 -0.160802 19 V 0.232876 -0.178371 20 V 0.233346 -0.205536 21 V 0.235901 -0.192311 22 V 0.242624 -0.195033 Total kinetic energy from orbitals=-1.311239126305D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H6|SP3815|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.228239204,0.3046066674,0.31897382 41|H,-1.8625135177,-0.6199669549,0.7435474393|H,-3.3036465669,0.333847 5608,0.222556671|C,-1.4338697931,1.3129063755,-0.0420616838|H,-1.84002 1471,2.2381590104,-0.460679872|C,0.0304886203,1.3000333813,0.094724426 2|C,0.8043235017,0.2665382654,-0.2385153305|H,1.8800452944,0.276419664 1,-0.1426697413|H,0.4553084933,2.2279206591,0.4879395695|H,0.419842373 1,-0.6617815991,-0.6377057825||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0464523|RMSD=4.093e-009|RMSF=2.491e-005|Dipole=0.0004803,0.0559578,-0 .0007605|PG=C01 [X(C4H6)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:34:10 2017. 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.228239204,0.3046066674,0.3189738241 H,0,-1.8625135177,-0.6199669549,0.7435474393 H,0,-3.3036465669,0.3338475608,0.222556671 C,0,-1.4338697931,1.3129063755,-0.0420616838 H,0,-1.840021471,2.2381590104,-0.460679872 C,0,0.0304886203,1.3000333813,0.0947244262 C,0,0.8043235017,0.2665382654,-0.2385153305 H,0,1.8800452944,0.2764196641,-0.1426697413 H,0,0.4553084933,2.2279206591,0.4879395695 H,0,0.4198423731,-0.6617815991,-0.6377057825 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.08 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.468 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2639 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4723 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1478 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3754 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.149 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3782 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 121.4683 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.2819 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4624 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.2544 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4535 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2655 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0845 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2725 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.5848 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) -136.1846 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.1755 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 43.0551 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 179.2784 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2782 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.1 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) -179.4565 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 -2.228239 0.304607 0.318974 2 1 0 -1.862514 -0.619967 0.743547 3 1 0 -3.303647 0.333848 0.222557 4 6 0 -1.433870 1.312906 -0.042062 5 1 0 -1.840021 2.238159 -0.460680 6 6 0 0.030489 1.300033 0.094724 7 6 0 0.804324 0.266538 -0.238515 8 1 0 1.880045 0.276420 -0.142670 9 1 0 0.455308 2.227921 0.487940 10 1 0 0.419842 -0.661782 -0.637706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.080117 1.805009 0.000000 4 C 1.333431 2.130004 2.127121 0.000000 5 H 2.120660 3.101540 2.497081 1.093752 0.000000 6 C 2.478510 2.773235 3.473660 1.470789 2.165032 7 C 3.083615 2.976971 4.134312 2.478505 3.305935 8 H 4.134236 3.949131 5.196860 3.473681 4.217635 9 H 3.305921 3.680774 4.217545 2.164982 2.483651 10 H 2.976824 2.668100 3.949139 2.773163 3.680758 6 7 8 9 10 6 C 0.000000 7 C 1.333410 0.000000 8 H 2.127205 1.080028 0.000000 9 H 1.093648 2.120512 2.497178 0.000000 10 H 2.129969 1.081183 1.804848 3.101405 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538403 -0.477834 0.102211 2 1 0 -1.213344 -1.404390 0.554633 3 1 0 -2.595811 -0.458106 -0.117220 4 6 0 -0.719455 0.543244 -0.152271 5 1 0 -1.085362 1.469990 -0.603432 6 6 0 0.719450 0.543244 0.152317 7 6 0 1.538427 -0.477765 -0.102242 8 1 0 2.595761 -0.458366 0.117143 9 1 0 1.085383 1.469906 0.603378 10 1 0 1.213255 -1.404372 -0.554590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148415 5.5944129 4.6172044 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907159842598 -0.902976223906 0.193149884145 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 -2.292887097940 -2.653911883568 1.048104992252 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 H3 Shell 3 S 6 bf 6 - 6 -4.905372785747 -0.865694156562 -0.221513940291 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 C4 Shell 4 SP 6 bf 7 - 10 -1.359572342477 1.026582229120 -0.287750367720 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051036680047 2.777878318794 -1.140321944539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359564279153 1.026583122733 0.287837231081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.907205110319 -0.902844080503 -0.193208620859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.905277180734 -0.866185639353 0.221367611924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.051076583116 2.777720630217 1.140218249747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.292719573499 -2.653877554196 -1.048023728970 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 70.6106676062 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: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_BUTADIENE_OPT_PM62.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) = 0.464522780640E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.44D-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 -0.94202 -0.80283 -0.68316 -0.61422 Alpha occ. eigenvalues -- -0.54483 -0.53673 -0.47184 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21754 0.23288 0.23335 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80283 -0.68316 -0.61422 1 1 C 1S 0.36776 0.47762 0.37311 -0.22778 0.04130 2 1PX 0.11685 0.02858 -0.10603 0.12955 -0.34814 3 1PY 0.10337 0.09707 -0.13103 0.29621 0.14086 4 1PZ -0.02203 -0.02764 0.01884 -0.11766 -0.09465 5 2 H 1S 0.14533 0.17418 0.22754 -0.26518 -0.14750 6 3 H 1S 0.12213 0.21094 0.22886 -0.17469 0.25327 7 4 C 1S 0.50836 0.32411 -0.28400 0.30969 -0.00226 8 1PX 0.05422 -0.22629 -0.23243 -0.14590 -0.29114 9 1PY -0.08923 -0.10314 -0.23127 0.13394 0.30510 10 1PZ 0.03970 0.01369 0.01213 -0.12958 -0.11794 11 5 H 1S 0.18135 0.13802 -0.19868 0.27756 0.26570 12 6 C 1S 0.50844 -0.32400 -0.28405 -0.30960 -0.00227 13 1PX -0.05417 -0.22632 0.23241 -0.14601 0.29112 14 1PY -0.08923 0.10310 -0.23130 -0.13390 0.30516 15 1PZ -0.03971 0.01369 -0.01215 -0.12958 0.11797 16 7 C 1S 0.36785 -0.47754 0.37315 0.22771 0.04129 17 1PX -0.11686 0.02855 0.10607 0.12956 0.34818 18 1PY 0.10338 -0.09703 -0.13109 -0.29620 0.14081 19 1PZ 0.02205 -0.02765 -0.01884 -0.11765 0.09464 20 8 H 1S 0.12217 -0.21093 0.22894 0.17472 0.25326 21 9 H 1S 0.18141 -0.13801 -0.19874 -0.27754 0.26575 22 10 H 1S 0.14536 -0.17414 0.22757 0.26511 -0.14751 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53673 -0.47184 -0.43498 -0.41332 1 1 C 1S -0.01893 0.01252 -0.01537 -0.00805 -0.04588 2 1PX 0.15580 0.44858 0.19235 -0.31085 -0.14290 3 1PY 0.40261 0.07209 -0.38438 0.11574 0.06713 4 1PZ -0.16592 0.15100 0.08621 -0.12739 0.42739 5 2 H 1S -0.27113 0.09204 0.31057 -0.21706 0.04654 6 3 H 1S -0.09477 -0.32555 -0.17150 0.27259 0.01834 7 4 C 1S 0.00854 0.05357 0.08175 0.05077 0.02547 8 1PX -0.31060 -0.04445 0.06026 0.40065 -0.08559 9 1PY -0.30592 -0.24182 0.20662 -0.14842 0.32684 10 1PZ -0.00019 0.24791 -0.25003 0.11119 0.38966 11 5 H 1S -0.11258 -0.17864 0.25735 -0.23387 0.14545 12 6 C 1S 0.00869 -0.05352 -0.08175 0.05080 -0.02545 13 1PX 0.31072 -0.04367 0.06046 -0.40062 -0.08551 14 1PY -0.30653 0.24096 -0.20660 -0.14854 -0.32683 15 1PZ -0.00046 0.24790 -0.25000 -0.11121 0.38970 16 7 C 1S -0.01887 -0.01260 0.01540 -0.00805 0.04586 17 1PX -0.15702 0.44815 0.19227 0.31085 -0.14292 18 1PY 0.40273 -0.07101 0.38444 0.11588 -0.06715 19 1PZ 0.16549 0.15145 0.08620 0.12746 0.42741 20 8 H 1S -0.09571 0.32527 0.17138 0.27258 -0.01837 21 9 H 1S -0.11301 0.17830 -0.25726 -0.23394 -0.14541 22 10 H 1S -0.27080 -0.09281 -0.31059 -0.21721 -0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.02267 0.02396 -0.03306 -0.00371 -0.08190 2 1PX -0.07060 -0.07673 -0.10639 0.13602 -0.01753 3 1PY 0.23486 0.23129 0.13215 -0.00095 -0.29748 4 1PZ 0.49369 0.48051 0.40991 0.03071 0.09048 5 2 H 1S -0.00857 0.00159 -0.00258 -0.09534 -0.25150 6 3 H 1S -0.01037 -0.00733 0.01035 0.21664 0.08788 7 4 C 1S -0.00545 -0.00905 0.00685 0.27194 -0.03610 8 1PX -0.07229 0.08611 0.09149 0.57612 -0.04527 9 1PY 0.11071 -0.16879 -0.21625 -0.02102 -0.35061 10 1PZ 0.41747 -0.41344 -0.49311 0.12139 0.20133 11 5 H 1S -0.06058 -0.04696 0.06014 0.05913 0.39841 12 6 C 1S -0.00547 0.00904 0.00689 -0.27200 -0.03570 13 1PX 0.07226 0.08609 -0.09148 0.57608 0.04542 14 1PY 0.11071 0.16878 -0.21626 0.02105 -0.35045 15 1PZ -0.41743 -0.41341 0.49314 0.12139 -0.20125 16 7 C 1S 0.02272 -0.02401 -0.03303 0.00371 -0.08205 17 1PX 0.07059 -0.07673 0.10640 0.13596 0.01761 18 1PY 0.23485 -0.23128 0.13215 0.00100 -0.29764 19 1PZ -0.49367 0.48048 -0.40995 0.03072 -0.09053 20 8 H 1S -0.01038 0.00735 0.01033 -0.21658 0.08788 21 9 H 1S -0.06057 0.04697 0.06011 -0.05911 0.39791 22 10 H 1S -0.00857 -0.00157 -0.00260 0.09540 -0.25150 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21754 0.23288 0.23335 1 1 C 1S 0.07918 -0.19102 -0.09181 -0.18493 0.40391 2 1PX 0.07969 -0.22798 -0.44201 0.37260 -0.11248 3 1PY -0.18303 -0.36096 -0.12566 -0.08004 0.09038 4 1PZ 0.10806 0.11567 -0.04510 0.10479 -0.05456 5 2 H 1S -0.30276 -0.13254 0.13460 -0.08027 -0.15274 6 3 H 1S 0.04533 -0.02452 -0.34987 0.46668 -0.38422 7 4 C 1S -0.24461 0.39206 0.26511 -0.03858 -0.23257 8 1PX -0.04822 -0.15234 -0.17541 -0.22608 0.20083 9 1PY -0.29895 -0.22509 -0.14628 0.11968 0.04140 10 1PZ 0.07871 0.03266 0.04461 -0.08836 0.00705 11 5 H 1S 0.43669 -0.15169 -0.10785 -0.15283 0.18066 12 6 C 1S 0.24404 -0.39061 0.26747 0.04711 -0.23112 13 1PX -0.04867 -0.15135 0.17648 -0.21850 -0.20909 14 1PY 0.29927 0.22405 -0.14714 -0.12165 0.03666 15 1PZ 0.07879 0.03234 -0.04466 -0.08833 -0.01040 16 7 C 1S -0.07895 0.19049 -0.09329 0.16929 0.41044 17 1PX 0.07925 -0.22554 0.44306 0.36871 0.12625 18 1PY 0.18370 0.36002 -0.12743 0.07695 0.09321 19 1PZ 0.10821 0.11584 0.04453 0.10297 0.05843 20 8 H 1S -0.04512 0.02267 -0.34959 -0.45229 -0.40126 21 9 H 1S -0.43650 0.15132 -0.10928 0.14652 0.18653 22 10 H 1S 0.30304 0.13306 0.13441 0.08679 -0.14962 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20148 0.37800 2 1PX -0.07843 0.06652 3 1PY 0.30204 -0.14900 4 1PZ -0.14628 0.06871 5 2 H 1S 0.42508 -0.40832 6 3 H 1S 0.02445 -0.16891 7 4 C 1S -0.17916 0.01347 8 1PX 0.11260 0.02105 9 1PY -0.15714 0.28326 10 1PZ 0.10950 -0.08050 11 5 H 1S 0.27971 -0.20735 12 6 C 1S -0.17946 -0.01358 13 1PX -0.11224 0.02102 14 1PY -0.15707 -0.28333 15 1PZ -0.10937 -0.08054 16 7 C 1S -0.20162 -0.37816 17 1PX 0.07764 0.06632 18 1PY 0.30175 0.14907 19 1PZ 0.14596 0.06864 20 8 H 1S 0.02534 0.16924 21 9 H 1S 0.27976 0.20751 22 10 H 1S 0.42457 0.40834 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX -0.03932 1.09645 3 1PY -0.05133 -0.04587 1.06592 4 1PZ 0.00987 0.02897 -0.02954 1.04958 5 2 H 1S 0.55355 0.27008 -0.68625 0.34081 0.84622 6 3 H 1S 0.55678 -0.79037 0.04336 -0.17570 -0.00045 7 4 C 1S 0.32542 0.32347 0.38964 -0.09256 0.00428 8 1PX -0.30038 -0.11395 -0.39581 -0.05577 0.01144 9 1PY -0.39596 -0.40499 -0.19107 0.40226 0.01452 10 1PZ 0.09590 -0.05723 0.39965 0.79954 -0.00337 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01315 0.08890 12 6 C 1S -0.00453 -0.01839 0.00049 -0.01515 -0.01915 13 1PX 0.01082 0.02878 0.00663 -0.00263 0.02848 14 1PY 0.00785 -0.00177 -0.01071 -0.03009 0.00013 15 1PZ 0.00459 0.02116 0.01217 -0.01011 0.00393 16 7 C 1S -0.01060 -0.01277 0.01820 0.03165 0.00229 17 1PX 0.01277 0.00769 0.00471 0.00009 -0.00957 18 1PY 0.01819 -0.00472 0.04771 0.09508 -0.00110 19 1PZ -0.03163 0.00010 -0.09508 -0.13927 0.00727 20 8 H 1S 0.00386 0.00206 -0.00700 -0.01001 -0.00279 21 9 H 1S 0.03270 0.04104 0.00359 -0.07034 0.00638 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01502 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10585 8 1PX -0.00119 -0.01169 0.97875 9 1PY 0.00992 0.05838 -0.02666 1.03796 10 1PZ -0.00281 -0.02511 0.00894 -0.03116 0.99013 11 5 H 1S -0.02233 0.56275 -0.27285 0.68026 -0.32771 12 6 C 1S 0.05262 0.26148 0.46085 -0.02297 0.10661 13 1PX -0.07809 -0.46084 -0.63707 0.02239 -0.18308 14 1PY -0.00600 -0.02298 -0.02241 0.09258 -0.01957 15 1PZ -0.01770 -0.10661 -0.18308 0.01956 0.18105 16 7 C 1S 0.00386 -0.00453 -0.01082 0.00785 -0.00459 17 1PX -0.00206 0.01839 0.02877 0.00177 0.02116 18 1PY -0.00700 0.00050 -0.00663 -0.01071 -0.01217 19 1PZ 0.01000 0.01514 -0.00264 0.03009 -0.01012 20 8 H 1S 0.00861 0.05261 0.07809 -0.00600 0.01770 21 9 H 1S -0.01135 -0.02063 -0.02969 0.01341 0.01622 22 10 H 1S -0.00279 -0.01916 -0.02849 0.00013 -0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10583 13 1PX 0.02969 0.01167 0.97875 14 1PY 0.01342 0.05837 0.02666 1.03797 15 1PZ -0.01623 0.02512 0.00895 0.03116 0.99012 16 7 C 1S 0.03269 0.32544 0.30042 -0.39594 -0.09599 17 1PX -0.04104 -0.32346 -0.11395 0.40497 -0.05720 18 1PY 0.00358 0.38961 0.39580 -0.19105 -0.39968 19 1PZ 0.07035 0.09263 -0.05571 -0.40230 0.79952 20 8 H 1S -0.01135 -0.01425 0.00117 0.00992 0.00283 21 9 H 1S -0.00239 0.56276 0.27286 0.68027 0.32768 22 10 H 1S 0.00639 0.00429 -0.01144 0.01451 0.00339 16 17 18 19 20 16 7 C 1S 1.11918 17 1PX 0.03932 1.09646 18 1PY -0.05130 0.04589 1.06594 19 1PZ -0.00989 0.02899 0.02954 1.04959 20 8 H 1S 0.55682 0.79035 0.04323 0.17568 0.85116 21 9 H 1S -0.00797 0.00465 -0.02164 -0.01316 -0.02232 22 10 H 1S 0.55349 -0.27019 -0.68627 -0.34079 -0.00042 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.08891 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04958 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10583 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11918 17 1PX 0.00000 1.09646 18 1PY 0.00000 0.00000 1.06594 19 1PZ 0.00000 0.00000 0.00000 1.04959 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85878 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11919 2 1PX 1.09645 3 1PY 1.06592 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10583 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99012 16 7 C 1S 1.11918 17 1PX 1.09646 18 1PY 1.06594 19 1PZ 1.04959 20 8 H 1S 0.85116 21 9 H 1S 0.85878 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846225 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112694 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112672 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331159 0.000000 0.000000 0.000000 8 H 0.000000 0.851164 0.000000 0.000000 9 H 0.000000 0.000000 0.858785 0.000000 10 H 0.000000 0.000000 0.000000 0.846229 Mulliken charges: 1 1 C -0.331141 2 H 0.153775 3 H 0.148837 4 C -0.112694 5 H 0.141231 6 C -0.112672 7 C -0.331159 8 H 0.148836 9 H 0.141215 10 H 0.153771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028528 4 C 0.028537 6 C 0.028544 7 C -0.028552 APT charges: 1 1 C -0.427458 2 H 0.168155 3 H 0.195531 4 C -0.085363 5 H 0.149132 6 C -0.085345 7 C -0.427489 8 H 0.195557 9 H 0.149122 10 H 0.168139 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063771 4 C 0.063770 6 C 0.063776 7 C -0.063792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1422 Z= 0.0000 Tot= 0.1422 N-N= 7.061066760625D+01 E-N=-1.143415310114D+02 KE=-1.311239126322D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013623 2 O -0.942020 -0.919948 3 O -0.802831 -0.789253 4 O -0.683157 -0.673609 5 O -0.614220 -0.577699 6 O -0.544825 -0.475377 7 O -0.536729 -0.498300 8 O -0.471843 -0.460859 9 O -0.434985 -0.423355 10 O -0.413321 -0.383739 11 O -0.359010 -0.340434 12 V 0.019442 -0.241447 13 V 0.063587 -0.213475 14 V 0.159976 -0.164510 15 V 0.195751 -0.190122 16 V 0.210844 -0.215512 17 V 0.214469 -0.145386 18 V 0.217540 -0.160802 19 V 0.232876 -0.178371 20 V 0.233346 -0.205536 21 V 0.235901 -0.192311 22 V 0.242624 -0.195033 Total kinetic energy from orbitals=-1.311239126322D+01 Exact polarizability: 50.201 0.000 36.602 -3.203 0.000 11.227 Approx polarizability: 30.367 0.000 29.168 -1.595 0.001 7.188 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 --- -7.2924 -3.7599 -1.6333 0.0889 0.2037 0.3400 Low frequencies --- 77.2138 281.8841 431.1489 Diagonal vibrational polarizability: 1.8280856 3.0083980 5.6217558 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 -- 77.2091 281.8840 431.1489 Red. masses -- 1.6796 2.2354 1.3829 Frc consts -- 0.0059 0.1047 0.1515 IR Inten -- 0.1982 0.7333 7.4363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 6 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 8 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 9 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 10 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.6306 675.1088 915.3176 Red. masses -- 1.7112 1.3262 1.5076 Frc consts -- 0.3649 0.3561 0.7442 IR Inten -- 1.8414 0.5706 5.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 8 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 9 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 10 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.1809 972.8194 1038.6019 Red. masses -- 1.1660 1.3858 1.5466 Frc consts -- 0.6008 0.7727 0.9829 IR Inten -- 28.9477 4.7929 38.6551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 2 1 0.15 -0.05 -0.21 0.00 0.10 0.20 -0.34 -0.20 -0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 8 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 9 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1603 1046.8558 1136.8203 Red. masses -- 1.3420 1.3378 1.6110 Frc consts -- 0.8637 0.8638 1.2267 IR Inten -- 18.1204 134.8936 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 3 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 4 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 5 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 6 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 7 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 8 1 0.09 0.18 -0.44 0.07 0.21 -0.41 -0.04 -0.04 0.01 9 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 10 1 0.09 0.20 -0.46 0.13 0.17 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.2914 1285.9053 1328.6005 Red. masses -- 1.1427 1.3867 1.0873 Frc consts -- 1.0677 1.3510 1.1308 IR Inten -- 0.3140 0.2128 10.9310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 0.03 0.46 -0.18 4 6 -0.04 0.01 -0.03 -0.10 0.05 -0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 8 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 9 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 10 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.4663 1778.4383 1789.4886 Red. masses -- 1.2723 8.4044 9.0925 Frc consts -- 1.3672 15.6615 17.1550 IR Inten -- 24.4836 2.3363 0.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 2 1 0.43 0.12 0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.38 -0.29 -0.05 7 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 8 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 9 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 10 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.6167 2723.6428 2746.7120 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7151 4.7350 4.8129 IR Inten -- 34.5595 0.0988 73.1917 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 2 1 -0.11 0.39 -0.19 0.10 -0.38 0.18 -0.05 0.22 -0.10 3 1 -0.40 -0.02 -0.07 0.41 0.02 0.07 -0.30 -0.01 -0.05 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 5 1 0.13 -0.34 0.16 -0.11 0.28 -0.14 -0.20 0.51 -0.25 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 7 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 8 1 -0.38 0.02 -0.07 -0.43 0.02 -0.08 -0.28 0.01 -0.05 9 1 0.12 0.32 0.15 0.12 0.30 0.14 -0.19 -0.49 -0.24 10 1 -0.10 -0.38 -0.18 -0.11 -0.40 -0.19 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.7905 2784.6543 2790.6879 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8454 4.8200 4.8384 IR Inten -- 128.4753 141.1952 74.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 2 1 0.05 -0.20 0.09 -0.15 0.43 -0.21 -0.15 0.42 -0.21 3 1 0.24 0.01 0.04 0.49 -0.01 0.10 0.48 -0.01 0.10 4 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 -0.51 0.25 -0.01 0.04 -0.02 0.00 0.02 -0.01 6 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.02 0.01 -0.03 0.03 0.01 0.03 -0.04 -0.01 8 1 -0.25 0.01 -0.05 0.49 0.01 0.10 -0.50 -0.01 -0.10 9 1 -0.21 -0.54 -0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 10 1 -0.05 -0.20 -0.10 -0.15 -0.42 -0.20 0.15 0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88355 322.59707 390.87314 X 0.99998 -0.00001 0.00661 Y 0.00001 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03255 0.26849 0.22159 Rotational constants (GHZ): 21.51484 5.59441 4.61720 Zero-point vibrational energy 206176.6 (Joules/Mol) 49.27738 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.09 405.57 620.33 865.61 971.33 (Kelvin) 1316.94 1345.52 1399.67 1494.31 1503.75 1506.19 1635.63 1811.84 1850.13 1911.56 1943.02 2558.77 2574.67 3915.79 3918.71 3951.90 3960.65 4006.49 4015.17 Zero-point correction= 0.078529 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084391 Thermal correction to Gibbs Free Energy= 0.051303 Sum of electronic and zero-point Energies= 0.124981 Sum of electronic and thermal Energies= 0.129899 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.170 69.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.586 10.208 7.883 Vibration 1 0.599 1.964 3.961 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.252500D-23 -23.597739 -54.335801 Total V=0 0.333267D+13 12.522792 28.834794 Vib (Bot) 0.439154D-35 -35.357384 -81.413384 Vib (Bot) 1 0.266848D+01 0.426265 0.981510 Vib (Bot) 2 0.681380D+00 -0.166610 -0.383635 Vib (Bot) 3 0.403764D+00 -0.393872 -0.906924 Vib (Bot) 4 0.247775D+00 -0.605942 -1.395232 Vib (V=0) 0.579625D+01 0.763147 1.757211 Vib (V=0) 1 0.321492D+01 0.507171 1.167803 Vib (V=0) 2 0.134515D+01 0.128771 0.296506 Vib (V=0) 3 0.114267D+01 0.057921 0.133368 Vib (V=0) 4 0.105803D+01 0.024496 0.056405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004816 -0.000001437 0.000022056 2 1 0.000012978 0.000001196 -0.000004973 3 1 -0.000000057 0.000009850 -0.000010261 4 6 -0.000005076 -0.000023934 -0.000013944 5 1 0.000002049 0.000011509 0.000002461 6 6 -0.000008054 -0.000027494 -0.000005239 7 6 -0.000036548 -0.000079660 -0.000028271 8 1 0.000037868 0.000034259 0.000013749 9 1 0.000012961 0.000060334 0.000021663 10 1 -0.000011305 0.000015377 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079660 RMS 0.000024913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064013 RMS 0.000017577 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10539 0.10951 0.11245 0.13355 0.14013 Eigenvalues --- 0.26894 0.26927 0.27514 0.27650 0.28098 Eigenvalues --- 0.28165 0.42687 0.77721 0.78884 Angle between quadratic step and forces= 49.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020374 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 -0.00001 0.00000 0.00000 0.00000 2.51982 R4 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R5 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R6 2.51978 0.00002 0.00000 0.00004 0.00004 2.51982 R7 2.06669 0.00006 0.00000 0.00023 0.00023 2.06692 R8 2.04096 0.00004 0.00000 0.00017 0.00017 2.04113 R9 2.04314 -0.00001 0.00000 -0.00009 -0.00009 2.04305 A1 1.97688 0.00002 0.00000 0.00020 0.00020 1.97708 A2 2.15492 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A3 2.15136 -0.00001 0.00000 -0.00010 -0.00010 2.15126 A4 2.12009 0.00001 0.00000 0.00004 0.00004 2.12013 A5 2.16679 0.00000 0.00000 0.00001 0.00001 2.16680 A6 1.99623 -0.00001 0.00000 -0.00005 -0.00005 1.99617 A7 2.16681 -0.00001 0.00000 -0.00001 -0.00001 2.16680 A8 1.99628 -0.00001 0.00000 -0.00010 -0.00010 1.99617 A9 2.12002 0.00002 0.00000 0.00011 0.00011 2.12013 A10 2.15168 -0.00004 0.00000 -0.00042 -0.00042 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97666 0.00004 0.00000 0.00041 0.00041 1.97708 D1 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D2 -0.00463 -0.00001 0.00000 -0.00021 -0.00021 -0.00484 D3 0.00147 0.00001 0.00000 0.00026 0.00026 0.00174 D4 3.12889 0.00000 0.00000 0.00004 0.00004 3.12893 D5 0.77815 0.00000 0.00000 -0.00017 -0.00017 0.77798 D6 -2.37687 0.00000 0.00000 -0.00023 -0.00023 -2.37710 D7 -2.37671 0.00000 0.00000 -0.00039 -0.00039 -2.37710 D8 0.75145 0.00000 0.00000 -0.00044 -0.00044 0.75101 D9 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D10 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D11 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D12 -3.13211 0.00000 0.00000 0.00007 0.00007 -3.13203 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-3.389725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0936 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.08 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2667 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4723 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1478 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3754 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.149 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3782 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4683 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2819 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4624 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4535 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2655 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0845 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2725 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5848 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1846 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1755 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0551 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2784 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2782 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.1 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H6|SP3815|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.228239204,0.3046066674,0.3189738241|H,-1.8625 135177,-0.6199669549,0.7435474393|H,-3.3036465669,0.3338475608,0.22255 6671|C,-1.4338697931,1.3129063755,-0.0420616838|H,-1.840021471,2.23815 90104,-0.460679872|C,0.0304886203,1.3000333813,0.0947244262|C,0.804323 5017,0.2665382654,-0.2385153305|H,1.8800452944,0.2764196641,-0.1426697 413|H,0.4553084933,2.2279206591,0.4879395695|H,0.4198423731,-0.6617815 991,-0.6377057825||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMS D=8.545e-010|RMSF=2.491e-005|ZeroPoint=0.0785285|Thermal=0.0834472|Dip ole=0.0004803,0.0559578,-0.0007605|DipoleDeriv=-0.5057167,0.0139173,0. 0057804,-0.0542552,-0.3625927,0.0044236,0.0266914,0.0074467,-0.414064, 0.0799432,-0.0423209,0.0278137,0.062181,0.2174629,-0.0319932,-0.035795 4,-0.0218369,0.2070603,0.2953079,0.0389636,-0.0286368,-0.0277627,0.124 5413,0.0256012,0.014726,0.0276404,0.166745,0.0624044,0.011775,-0.01662 21,-0.0061101,-0.1905705,0.0159215,-0.012273,-0.015539,-0.1279215,0.06 71569,-0.0639703,0.0121361,-0.022594,0.2112132,-0.0235064,0.0067759,-0 .0499865,0.1690264,0.0621607,-0.0173393,-0.0165326,0.0006785,-0.190244 4,-0.0138785,-0.0120055,0.0175019,-0.1279525,-0.5048926,-0.0108737,0.0 060204,0.0578731,-0.3638554,-0.005921,0.0250587,-0.0093724,-0.4137186, 0.295042,-0.0431803,-0.0280168,0.0246568,0.1234549,-0.0238345,0.013427 9,-0.0267155,0.1681748,0.0689689,0.0671835,0.0108125,0.0256748,0.21134 32,0.0220914,0.0071004,0.0486599,0.1670534,0.0796004,0.0458452,0.02724 68,-0.060342,0.219226,0.0310962,-0.0336943,0.0222016,0.2055913|Polar=4 8.9475267,-0.2275002,36.6008246,-7.5800943,-0.252671,12.4814817|HyperP olar=-0.0288761,-1.0858194,-0.0498266,3.7717668,-0.0680511,-3.9436332, 0.068234,0.1231759,1.5260219,-0.0622076|PG=C01 [X(C4H6)]|NImag=0||0.58 199711,0.21056116,0.62887678,-0.05435136,-0.19574564,0.20791326,-0.058 53650,0.05770110,-0.02618433,0.06654857,0.05558893,-0.17387257,0.06038 709,-0.05857491,0.21268166,-0.02496728,0.06098734,-0.07106176,0.028496 66,-0.08586599,0.06174667,-0.22360917,0.00620090,-0.01688577,-0.013403 34,0.00692700,-0.00466911,0.27093565,0.00918283,-0.03610684,-0.0016977 3,0.01899532,-0.00198127,0.00595566,0.00203123,0.04180807,-0.01804590, -0.00167297,-0.04225182,-0.00980174,0.00503463,0.00554300,0.01863581,- 0.00806204,0.02718542,-0.25544528,-0.23687639,0.08725753,0.00695870,-0 .00214196,-0.00006680,-0.03355768,-0.02795903,0.00860060,0.67729370,-0 .24715272,-0.38227134,0.11823578,-0.01605206,-0.03508554,0.01689841,-0 .01287269,-0.00312890,0.00160779,0.20181654,0.65109649,0.08995366,0.11 859766,-0.10011223,0.00676487,0.01770077,-0.00030114,0.00260608,0.0015 5550,0.00540664,-0.04263275,-0.18353020,0.21686782,0.00626238,-0.01486 739,0.00618444,-0.00107042,-0.00146582,-0.00024952,0.00050320,-0.00069 161,0.00071063,-0.05847117,0.05922371,-0.02728814,0.08278463,-0.001131 36,-0.03636782,0.01783548,-0.00150579,-0.00048912,0.00384791,-0.000602 12,-0.00061053,-0.00127667,0.05619703,-0.16555490,0.05524367,-0.065621 61,0.20533832,0.00076230,0.01757935,-0.00058254,-0.00015624,0.00399932 ,0.00754673,0.00061386,-0.00135870,-0.00303671,-0.02700568,0.05407441, -0.06809513,0.03324170,-0.08105036,0.05950175,-0.04601215,-0.02505812, 0.00363047,0.00014604,-0.00055764,0.00104746,-0.00095881,-0.00125842,- 0.00005537,-0.26366497,0.00916912,-0.02410437,-0.02667075,0.01351232,- 0.00633902,0.66915906,-0.02611533,0.00152416,0.00148478,-0.00074926,-0 .00106187,-0.00180892,-0.00150116,-0.00017886,0.00430781,-0.00574596,- 0.06108811,-0.00203766,0.02375890,-0.00338081,0.00615186,-0.20312192,0 .66902125,0.00735811,0.00066367,0.00626826,0.00054529,-0.00159066,-0.0 0370511,-0.00021338,0.00403059,0.00774664,-0.02385757,0.00230698,-0.06 885827,-0.01269080,0.00503103,0.00429902,-0.03354506,0.17211432,0.2071 5758,-0.00256871,0.00188444,0.00080475,-0.00025527,0.00036046,0.000410 44,0.00053538,-0.00042782,-0.00112613,-0.04496118,0.02724107,0.0066192 2,-0.00239457,-0.00084433,-0.00081547,-0.24574805,0.24671189,0.0809206 6,0.57361211,-0.00184597,-0.00177579,-0.00003748,0.00030558,-0.0004249 5,0.00023220,-0.00024857,0.00003090,-0.00018733,0.02608264,0.00041489, -0.00065890,-0.00048083,0.00044015,0.00045911,0.23636027,-0.39831648,- 0.11234283,-0.21078297,0.64774265,0.00085690,0.00007433,0.00018743,-0. 00018070,0.00015625,-0.00016051,-0.00005106,-0.00015411,-0.00025750,0. 00290539,-0.00140504,0.00632490,-0.00020317,0.00045781,0.00003118,0.07 850987,-0.11192837,-0.09382805,-0.04480607,0.18485549,0.19750583,0.000 54845,0.00023673,-0.00005453,0.00008248,-0.00023255,0.00010880,-0.0002 2865,0.00007043,-0.00001555,-0.00090274,0.00150582,-0.00033363,-0.0003 0230,0.00010836,-0.00012299,-0.03270895,0.01353179,0.00221634,-0.22390 260,-0.00282030,-0.01672460,0.27081796,0.00038653,0.00002726,0.0001472 8,0.00005057,-0.00011630,-0.00015084,-0.00006264,0.00017959,0.00026939 ,0.00126676,-0.00045589,-0.00380253,-0.00007381,0.00010761,0.00013763, 0.02878134,-0.00405221,-0.00135797,-0.00583995,-0.03574860,0.00186840, -0.00617742,0.04237555,-0.00113339,0.00020208,-0.00026699,0.00008509,0 .00008998,0.00025007,-0.00001930,-0.00028536,-0.00041872,-0.00017426,- 0.00408303,0.00796879,0.00101436,-0.00008893,-0.00016674,0.00779838,-0 .00152813,0.00548674,-0.01780835,0.00186805,-0.04233351,0.01890243,0.0 0726665,0.02675138,-0.00236733,0.00053132,-0.00022612,0.00005854,-0.00 003147,-0.00043074,-0.00030268,0.00010963,0.00101321,-0.02742149,-0.02 361980,-0.01214124,-0.00070134,-0.00018311,-0.00028261,-0.06085192,-0. 06212928,-0.02672053,0.00657074,0.01415479,0.00543896,0.00052916,0.000 68831,0.00071619,0.08549693,0.00087783,0.00038754,-0.00046343,-0.00007 153,-0.00011997,-0.00003860,-0.00010344,0.00010618,0.00006105,-0.01320 195,-0.00292861,-0.00457331,0.00020240,0.00063917,0.00005270,-0.059097 43,-0.16610753,-0.05200533,0.00027525,-0.03762685,-0.01695078,0.000596 61,-0.00056658,0.00119464,0.06901379,0.20697402,-0.00084820,-0.0004525 5,0.00005637,0.00010729,0.00005347,0.00025165,-0.00012292,-0.00014259, -0.00016504,-0.00609438,-0.00581877,0.00459516,-0.00028905,-0.00005755 ,0.00025077,-0.02649840,-0.05083905,-0.06518601,0.00040008,-0.01659174 ,0.00036020,0.00062424,0.00127859,-0.00310685,0.03299682,0.07633980,0. 05518812,-0.00026874,-0.00031369,-0.00017533,-0.00052882,0.00012784,0. 00031988,0.00008616,-0.00005231,0.00008478,0.00017194,0.00074085,0.000 55620,0.00006043,0.00007084,0.00010438,0.00731033,0.01536050,0.0059868 5,-0.06088778,-0.06072473,-0.02574579,-0.01393276,-0.01901993,-0.00938 081,-0.00101054,0.00150824,-0.00027525,0.06899975,-0.00035214,-0.00042 199,-0.00014553,-0.00009891,0.00047017,-0.00005741,0.00023140,-0.00011 810,-0.00008166,0.00056279,-0.00099810,0.00150543,0.00001607,-0.000121 91,-0.00004543,0.00127001,-0.03635957,-0.01685022,-0.05857780,-0.17473 656,-0.05697456,-0.00681938,-0.00175021,-0.00463597,0.00146578,-0.0007 5720,-0.00376948,0.06230230,0.21479373,0.00041574,-0.00023319,-0.00015 009,0.00032387,0.00003510,-0.00010954,0.00010559,0.00015869,0.00024828 ,0.00106763,0.00171384,-0.00379674,-0.00043061,0.00005744,0.00025171,- 0.00044423,-0.01591682,0.00061902,-0.02459854,-0.05759663,-0.06783006, -0.00460071,-0.00565650,0.00583604,-0.00036410,-0.00361657,0.00775568, 0.02852515,0.08105487,0.05717578||0.00000482,0.00000144,-0.00002206,-0 .00001298,-0.00000120,0.00000497,0.00000006,-0.00000985,0.00001026,0.0 0000508,0.00002393,0.00001394,-0.00000205,-0.00001151,-0.00000246,0.00 000805,0.00002749,0.00000524,0.00003655,0.00007966,0.00002827,-0.00003 787,-0.00003426,-0.00001375,-0.00001296,-0.00006033,-0.00002166,0.0000 1130,-0.00001538,-0.00000276|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. 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 Oct 31 10:34:14 2017.