Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7020. 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 06-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactan t Diene PM6 Minimum.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 -0.67266 1.62159 1.8322 H -0.18734 0.66799 1.83046 H -1.74128 1.67598 1.83405 C 0.06146 2.76073 1.83207 H -0.17077 3.33461 0.95935 C 1.55997 2.4057 1.82923 H 2.33134 3.14725 1.82866 C 1.82021 1.07572 1.82753 H 1.01634 0.36955 1.82819 H 2.83303 0.73063 1.82551 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) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.8 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.4 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.8 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 119.9989 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0011 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9989 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -120.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672664 1.621594 1.832201 2 1 0 -0.187344 0.667989 1.830463 3 1 0 -1.741279 1.675979 1.834049 4 6 0 0.061459 2.760730 1.832069 5 1 0 -0.170769 3.334606 0.959351 6 6 0 1.559974 2.405702 1.829235 7 1 0 2.331336 3.147255 1.828660 8 6 0 1.820211 1.075724 1.827529 9 1 0 1.016336 0.369548 1.828192 10 1 0 2.833032 0.730630 1.825513 --------------------------------------------------------------------- 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 1.987002 2.805344 2.445944 1.070000 0.000000 6 C 2.366328 2.464298 3.380946 1.540000 2.148263 7 H 3.369224 3.534191 4.330228 2.302554 2.655434 8 C 2.551944 2.048544 3.611725 2.435667 3.133733 9 H 2.102464 1.240128 3.051432 2.574793 3.309936 10 H 3.617148 3.021029 4.670982 3.435544 4.068630 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.133657 0.000000 9 H 2.107479 3.073253 1.070000 0.000000 10 H 2.103938 2.468154 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277230 -0.552159 -0.026937 2 1 0 0.610706 -1.386568 0.039449 3 1 0 2.334731 -0.714453 -0.042837 4 6 0 0.786638 0.709502 -0.090949 5 1 0 1.148699 1.275643 0.741695 6 6 0 -0.752185 0.664560 -0.050925 7 1 0 -1.358967 1.545044 -0.089185 8 6 0 -1.273730 -0.583184 0.036796 9 1 0 -0.628012 -1.435639 0.072425 10 1 0 -2.334875 -0.716343 0.070543 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5234301 7.3321994 5.2443817 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.413614638613 -1.043429234075 -0.050903569695 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 1.154067202713 -2.620234322646 0.074547935770 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 4.412001418156 -1.350120694530 -0.080949982762 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 1.486530734095 1.340765155957 -0.171868735296 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 2.170727364215 2.410615863586 1.401600869230 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 -1.421424540768 1.255835906496 -0.096234502367 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 H7 Shell 7 S 6 bf 16 - 16 -2.568074980123 2.919710141734 -0.168535438121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.407000107670 -1.102057538518 0.069534436591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.186770950636 -2.712964007078 0.136864035672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.412274399941 -1.353692720226 0.133306804809 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 72.1556645982 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=887893. 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) = 0.123632422220 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0094 ********************************************************************** 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 -- -1.07144 -0.91740 -0.81177 -0.66671 -0.63607 Alpha occ. eigenvalues -- -0.55570 -0.50691 -0.46411 -0.44341 -0.39933 Alpha occ. eigenvalues -- -0.34984 Alpha virt. eigenvalues -- 0.00262 0.05077 0.14716 0.18179 0.20459 Alpha virt. eigenvalues -- 0.21292 0.22110 0.22315 0.23050 0.23777 Alpha virt. eigenvalues -- 0.25872 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07144 -0.91740 -0.81177 -0.66671 -0.63607 1 1 C 1S 0.42893 -0.43508 -0.29613 0.29759 -0.08466 2 1PX -0.11448 -0.04230 -0.03180 0.17287 -0.39263 3 1PY 0.09835 -0.12763 0.23509 -0.27431 -0.20650 4 1PZ 0.00853 -0.00560 0.00881 -0.02912 -0.01808 5 2 H 1S 0.23596 -0.10510 -0.28638 0.16275 0.25440 6 3 H 1S 0.14039 -0.21421 -0.17748 0.28587 -0.26713 7 4 C 1S 0.44938 -0.32354 0.35619 -0.29254 -0.04792 8 1PX -0.05911 -0.18640 -0.15164 -0.08660 -0.34897 9 1PY -0.15078 0.12123 0.18236 -0.11262 -0.06946 10 1PZ 0.04736 -0.04788 0.06995 -0.12069 -0.08790 11 5 H 1S 0.17851 -0.16894 0.22883 -0.25721 -0.17693 12 6 C 1S 0.42785 0.35890 0.37802 0.30777 0.06204 13 1PX 0.07257 -0.21031 0.12378 -0.21883 0.31234 14 1PY -0.13080 -0.12788 0.21726 0.18857 -0.05782 15 1PZ 0.01407 0.00592 0.00181 -0.03637 -0.02941 16 7 H 1S 0.13311 0.17480 0.24198 0.32874 -0.10986 17 8 C 1S 0.38523 0.48716 -0.28111 -0.24699 -0.16750 18 1PX 0.11510 -0.02848 0.01858 0.04601 0.42951 19 1PY 0.08607 0.12923 0.23162 0.28882 -0.09618 20 1PZ -0.00520 -0.00883 -0.00838 -0.03324 -0.01640 21 9 H 1S 0.21915 0.14437 -0.28228 -0.20926 0.18000 22 10 H 1S 0.12267 0.23447 -0.15912 -0.17829 -0.34578 6 7 8 9 10 O O O O O Eigenvalues -- -0.55570 -0.50691 -0.46411 -0.44341 -0.39933 1 1 C 1S -0.02480 -0.07516 -0.06812 -0.05864 0.02013 2 1PX 0.04734 0.34696 0.46757 0.02936 0.13106 3 1PY -0.37038 -0.19508 0.08354 0.32958 0.19173 4 1PZ 0.10089 0.17289 -0.25565 -0.02351 0.23393 5 2 H 1S 0.22715 -0.04509 -0.25523 -0.12912 -0.17662 6 3 H 1S 0.06339 0.23598 0.31906 -0.06201 0.09733 7 4 C 1S 0.01039 -0.08096 0.09439 -0.06601 -0.12187 8 1PX -0.07585 0.04589 -0.22925 0.37940 -0.25254 9 1PY 0.40471 0.31734 0.09219 -0.13210 -0.30484 10 1PZ 0.18485 0.29544 -0.36862 -0.00391 0.19051 11 5 H 1S 0.25357 0.26496 -0.17300 0.00280 -0.20754 12 6 C 1S -0.00089 0.03105 0.07790 -0.00204 0.06267 13 1PX 0.04693 -0.00036 0.32293 -0.36712 0.20627 14 1PY 0.46594 -0.35946 0.04165 0.17646 0.12475 15 1PZ 0.04339 0.16134 -0.23367 -0.00702 0.50371 16 7 H 1S 0.25556 -0.21348 -0.05641 0.29659 0.01750 17 8 C 1S -0.01827 0.05598 0.08444 0.03307 0.00452 18 1PX -0.09738 0.38351 0.11155 0.43551 -0.01407 19 1PY -0.40124 0.22403 -0.25632 -0.23291 -0.13752 20 1PZ 0.06590 0.06388 -0.14578 -0.00168 0.51000 21 9 H 1S 0.23300 0.03386 0.15883 0.33192 0.04061 22 10 H 1S 0.10054 -0.27211 -0.00798 -0.30185 0.04900 11 12 13 14 15 O V V V V Eigenvalues -- -0.34984 0.00262 0.05077 0.14716 0.18179 1 1 C 1S 0.02006 -0.00114 0.00122 -0.02930 -0.04430 2 1PX 0.05026 0.00024 0.00234 0.11318 0.05758 3 1PY 0.11779 0.01357 0.01744 -0.07378 0.48441 4 1PZ 0.56713 0.64284 0.30275 0.00501 -0.07565 5 2 H 1S -0.09475 0.05165 0.04234 0.08311 0.37562 6 3 H 1S 0.03838 -0.01989 -0.01524 -0.17735 0.05852 7 4 C 1S -0.14445 0.15678 0.11799 -0.22707 -0.09148 8 1PX -0.17702 0.10681 0.09701 0.63690 -0.07618 9 1PY -0.22842 0.20164 0.15306 -0.07215 0.29697 10 1PZ 0.39185 -0.46069 -0.34054 0.03623 0.16141 11 5 H 1S -0.03439 -0.12168 -0.15146 -0.04497 -0.22385 12 6 C 1S 0.03099 -0.02622 -0.00384 0.29150 -0.01815 13 1PX 0.07386 -0.04648 0.00982 0.58023 -0.00251 14 1PY 0.02015 -0.02247 0.04145 0.11215 0.26520 15 1PZ -0.37028 -0.31572 0.64611 -0.04719 -0.04524 16 7 H 1S 0.01464 -0.00707 -0.01280 -0.02649 -0.24499 17 8 C 1S -0.00668 0.01293 0.00662 -0.00249 -0.08421 18 1PX -0.02910 0.01761 -0.01229 0.07768 -0.09569 19 1PY -0.10925 0.06836 -0.00307 0.06796 0.39428 20 1PZ -0.48410 0.41399 -0.54825 0.00375 -0.00972 21 9 H 1S 0.01145 0.00830 0.00999 -0.04060 0.35523 22 10 H 1S 0.02336 -0.01157 -0.00325 0.16519 0.02413 16 17 18 19 20 V V V V V Eigenvalues -- 0.20459 0.21292 0.22110 0.22315 0.23050 1 1 C 1S 0.34526 -0.16552 -0.26880 -0.21153 -0.27000 2 1PX -0.36183 0.06447 -0.01640 -0.40203 -0.32466 3 1PY 0.14305 -0.23612 0.10658 0.14760 -0.23037 4 1PZ -0.03750 0.02973 -0.02486 0.05047 -0.00917 5 2 H 1S -0.27714 -0.07435 0.26255 -0.00927 -0.14587 6 3 H 1S 0.11134 0.03512 0.22313 0.52483 0.43794 7 4 C 1S -0.16663 0.15329 0.14588 -0.32158 0.27490 8 1PX -0.02217 -0.07025 0.05489 -0.00202 0.25761 9 1PY 0.42896 -0.31902 0.06850 -0.10112 -0.04200 10 1PZ 0.10406 -0.06498 0.14394 -0.26145 0.20389 11 5 H 1S -0.18470 0.12528 -0.25038 0.43380 -0.35618 12 6 C 1S -0.16460 -0.44762 -0.23396 0.13758 0.08758 13 1PX 0.12622 0.10793 0.15254 0.02366 0.01192 14 1PY 0.15801 0.37530 -0.42045 0.00375 0.11423 15 1PZ -0.02751 -0.00714 0.00689 0.02739 -0.03105 16 7 H 1S 0.07325 0.11297 0.56510 -0.10050 -0.13135 17 8 C 1S 0.27638 0.19739 -0.19712 -0.19262 0.16305 18 1PX 0.32656 0.26342 0.10442 0.07255 -0.24573 19 1PY 0.00368 0.49236 -0.02411 -0.00676 0.01347 20 1PZ -0.00461 -0.04362 0.00380 -0.00970 0.01221 21 9 H 1S -0.33357 0.10349 -0.04147 0.07022 0.06272 22 10 H 1S 0.11471 0.16081 0.24112 0.21399 -0.33619 21 22 V V Eigenvalues -- 0.23777 0.25872 1 1 C 1S -0.05929 0.29212 2 1PX 0.02940 -0.13737 3 1PY -0.16381 -0.17193 4 1PZ -0.01085 0.00057 5 2 H 1S -0.05964 -0.50577 6 3 H 1S -0.00178 -0.08586 7 4 C 1S 0.26831 -0.03220 8 1PX 0.04181 0.03453 9 1PY -0.02141 0.12593 10 1PZ 0.13933 0.02023 11 5 H 1S -0.24747 -0.04914 12 6 C 1S 0.19940 -0.01375 13 1PX -0.32235 0.07801 14 1PY 0.09917 -0.18614 15 1PZ -0.01319 0.00629 16 7 H 1S -0.35103 0.14662 17 8 C 1S -0.30352 -0.34221 18 1PX 0.38468 -0.15190 19 1PY -0.11175 0.21704 20 1PZ 0.00266 -0.00728 21 9 H 1S -0.04105 0.56603 22 10 H 1S 0.52828 0.10936 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14367 2 1PX 0.01245 1.12351 3 1PY -0.06199 0.02978 1.08119 4 1PZ 0.03147 0.00949 0.05360 0.96739 5 2 H 1S 0.55178 -0.48228 -0.62423 -0.04181 0.83111 6 3 H 1S 0.55796 0.79972 -0.12788 0.01791 -0.01093 7 4 C 1S 0.28592 -0.17895 0.43413 -0.25558 0.00778 8 1PX 0.17517 0.03160 0.26782 -0.20293 -0.00440 9 1PY -0.48439 0.26240 -0.55036 -0.24289 0.02017 10 1PZ 0.00440 -0.01704 0.00594 0.87450 0.01330 11 5 H 1S 0.00259 -0.00272 -0.00594 0.12535 0.07366 12 6 C 1S -0.00771 0.01906 0.00736 0.02507 -0.02875 13 1PX -0.00313 0.01850 -0.00896 0.04900 -0.04030 14 1PY 0.00280 0.01627 0.00044 0.01550 0.00205 15 1PZ 0.00085 -0.00137 0.00138 0.00340 -0.00396 16 7 H 1S 0.02664 -0.01394 0.05058 0.00685 0.01718 17 8 C 1S -0.06856 0.05314 0.05167 -0.01792 0.00947 18 1PX -0.05365 0.03368 0.05199 -0.01974 0.04543 19 1PY 0.05092 -0.05292 -0.09088 -0.05899 -0.01636 20 1PZ -0.00052 0.00302 0.00462 -0.19810 -0.00435 21 9 H 1S -0.00059 -0.03275 -0.00822 -0.00328 0.17771 22 10 H 1S 0.02319 -0.01722 -0.01424 0.01344 -0.00372 6 7 8 9 10 6 3 H 1S 0.85294 7 4 C 1S -0.00658 1.15403 8 1PX 0.00996 0.05391 0.97997 9 1PY 0.01314 0.12065 0.04537 1.04747 10 1PZ -0.01776 -0.07030 0.00345 0.01405 0.95783 11 5 H 1S -0.00783 0.59007 0.32481 0.55419 0.43008 12 6 C 1S 0.05409 0.22127 -0.47253 -0.00056 -0.01739 13 1PX 0.07776 0.42643 -0.71193 0.01297 -0.03935 14 1PY -0.00040 0.03139 -0.05408 0.07803 -0.01401 15 1PZ -0.00127 -0.05000 0.00911 -0.03152 0.20040 16 7 H 1S -0.01335 -0.02133 0.04398 -0.00305 -0.00456 17 8 C 1S 0.02177 -0.00575 0.01216 0.00619 -0.00012 18 1PX 0.01562 -0.02168 0.03033 -0.01292 0.00641 19 1PY -0.01188 0.00180 0.01887 0.00360 0.01218 20 1PZ 0.00287 -0.00463 -0.00112 -0.01619 -0.00539 21 9 H 1S -0.00143 -0.02004 0.03874 0.00978 -0.00278 22 10 H 1S 0.00126 0.04843 -0.08008 -0.00357 -0.00766 11 12 13 14 15 11 5 H 1S 0.83784 12 6 C 1S -0.01489 1.13051 13 1PX -0.02522 -0.00908 0.99904 14 1PY -0.00139 0.06894 -0.03428 1.02944 15 1PZ 0.03767 0.00537 0.00885 -0.00148 0.95162 16 7 H 1S -0.00164 0.59043 -0.42747 0.65885 -0.02848 17 8 C 1S 0.02056 0.31065 -0.18575 -0.45902 0.02947 18 1PX 0.00909 0.20973 0.01422 -0.25523 0.03879 19 1PY 0.04574 0.45900 -0.27624 -0.51212 0.09233 20 1PZ -0.04050 -0.02455 0.05729 0.09981 0.96986 21 9 H 1S 0.00959 0.00214 0.00439 0.01711 -0.00382 22 10 H 1S -0.00825 -0.00918 -0.00840 0.00684 -0.00008 16 17 18 19 20 16 7 H 1S 0.85904 17 8 C 1S -0.01196 1.13113 18 1PX -0.00356 -0.02172 1.12144 19 1PY -0.02677 -0.06717 -0.03483 1.06480 20 1PZ -0.00125 0.00512 -0.00215 -0.00635 1.05136 21 9 H 1S 0.08042 0.55555 0.47043 -0.63275 0.02586 22 10 H 1S -0.01181 0.56100 -0.80020 -0.10495 0.02964 21 22 21 9 H 1S 0.83471 22 10 H 1S -0.00854 0.84994 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14367 2 1PX 0.00000 1.12351 3 1PY 0.00000 0.00000 1.08119 4 1PZ 0.00000 0.00000 0.00000 0.96739 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83111 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85294 7 4 C 1S 0.00000 1.15403 8 1PX 0.00000 0.00000 0.97997 9 1PY 0.00000 0.00000 0.00000 1.04747 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.95783 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83784 12 6 C 1S 0.00000 1.13051 13 1PX 0.00000 0.00000 0.99904 14 1PY 0.00000 0.00000 0.00000 1.02944 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.95162 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85904 17 8 C 1S 0.00000 1.13113 18 1PX 0.00000 0.00000 1.12144 19 1PY 0.00000 0.00000 0.00000 1.06480 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05136 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 0.83471 22 10 H 1S 0.00000 0.84994 Gross orbital populations: 1 1 1 C 1S 1.14367 2 1PX 1.12351 3 1PY 1.08119 4 1PZ 0.96739 5 2 H 1S 0.83111 6 3 H 1S 0.85294 7 4 C 1S 1.15403 8 1PX 0.97997 9 1PY 1.04747 10 1PZ 0.95783 11 5 H 1S 0.83784 12 6 C 1S 1.13051 13 1PX 0.99904 14 1PY 1.02944 15 1PZ 0.95162 16 7 H 1S 0.85904 17 8 C 1S 1.13113 18 1PX 1.12144 19 1PY 1.06480 20 1PZ 1.05136 21 9 H 1S 0.83471 22 10 H 1S 0.84994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315761 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831108 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852938 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139314 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.837838 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110613 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 H 0.859040 0.000000 0.000000 0.000000 8 C 0.000000 4.368738 0.000000 0.000000 9 H 0.000000 0.000000 0.834708 0.000000 10 H 0.000000 0.000000 0.000000 0.849942 Mulliken charges: 1 1 C -0.315761 2 H 0.168892 3 H 0.147062 4 C -0.139314 5 H 0.162162 6 C -0.110613 7 H 0.140960 8 C -0.368738 9 H 0.165292 10 H 0.150058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000193 4 C 0.022848 6 C 0.030347 8 C -0.053389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0064 Y= -0.4349 Z= 0.7996 Tot= 0.9102 N-N= 7.215566459816D+01 E-N=-1.173114115048D+02 KE=-1.310726292268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071444 -1.052665 2 O -0.917400 -0.896195 3 O -0.811772 -0.806743 4 O -0.666708 -0.661604 5 O -0.636073 -0.604472 6 O -0.555704 -0.501825 7 O -0.506910 -0.463834 8 O -0.464111 -0.437591 9 O -0.443408 -0.421870 10 O -0.399329 -0.374866 11 O -0.349835 -0.331967 12 V 0.002622 -0.259739 13 V 0.050772 -0.226402 14 V 0.147162 -0.168466 15 V 0.181786 -0.185594 16 V 0.204588 -0.175878 17 V 0.212915 -0.136317 18 V 0.221102 -0.210721 19 V 0.223146 -0.203759 20 V 0.230500 -0.188241 21 V 0.237767 -0.187326 22 V 0.258717 -0.193244 Total kinetic energy from orbitals=-1.310726292268D+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 -0.035267596 0.035977727 0.013595931 2 1 -0.025926556 -0.016625763 0.015262409 3 1 -0.006154604 -0.006281913 -0.004073692 4 6 0.050516550 -0.057172521 -0.053055626 5 1 -0.010693289 0.044551581 0.015070584 6 6 -0.025329049 -0.016810644 0.012834095 7 1 -0.002396938 0.007282808 0.000361635 8 6 0.035400006 0.040151824 0.000170197 9 1 0.017710576 -0.023203849 0.000421374 10 1 0.002140900 -0.007869249 -0.000586907 ------------------------------------------------------------------- Cartesian Forces: Max 0.057172521 RMS 0.025750482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181077945 RMS 0.047030387 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.04448 0.12077 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23488 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.88199959D-01 EMin= 2.36824146D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.25476743 RMS(Int)= 0.01705482 Iteration 2 RMS(Cart)= 0.03857261 RMS(Int)= 0.00210341 Iteration 3 RMS(Cart)= 0.00086338 RMS(Int)= 0.00206292 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00206292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00303 0.00000 0.00258 0.00258 2.02459 R2 2.02201 0.00582 0.00000 0.00496 0.00496 2.02696 R3 2.56096 0.02550 0.00000 0.01673 0.01673 2.57769 R4 2.02201 0.01392 0.00000 0.01186 0.01186 2.03387 R5 2.91018 0.02686 0.00000 0.02709 0.02709 2.93727 R6 2.02201 0.00332 0.00000 0.00283 0.00283 2.02483 R7 2.56096 0.00170 0.00000 0.00112 0.00112 2.56207 R8 2.02201 0.00201 0.00000 0.00171 0.00171 2.02372 R9 2.02201 0.00457 0.00000 0.00389 0.00389 2.02590 A1 2.09241 -0.02511 0.00000 -0.03442 -0.03449 2.05793 A2 2.09836 0.03689 0.00000 0.05058 0.05051 2.14887 A3 2.09241 -0.01178 0.00000 -0.01616 -0.01622 2.07620 A4 1.91063 -0.01960 0.00000 0.00528 -0.00046 1.91017 A5 1.91063 0.18108 0.00000 0.21240 0.20761 2.11825 A6 1.91063 -0.03844 0.00000 -0.02773 -0.03548 1.87515 A7 2.14326 -0.07217 0.00000 -0.08580 -0.08580 2.05746 A8 1.99666 0.13035 0.00000 0.15245 0.15245 2.14910 A9 2.14326 -0.05819 0.00000 -0.06664 -0.06664 2.07662 A10 2.09836 0.03470 0.00000 0.04757 0.04757 2.14593 A11 2.09241 -0.01052 0.00000 -0.01442 -0.01442 2.07800 A12 2.09241 -0.02418 0.00000 -0.03315 -0.03315 2.05926 D1 2.09438 0.03921 0.00000 0.07921 0.08168 2.17605 D2 -0.00002 -0.01259 0.00000 -0.02012 -0.02258 -0.02260 D3 -1.04722 0.02948 0.00000 0.05760 0.06007 -0.98715 D4 3.14157 -0.02233 0.00000 -0.04173 -0.04419 3.09738 D5 3.14159 0.03156 0.00000 0.05949 0.05976 -3.08183 D6 0.00000 0.03165 0.00000 0.05971 0.05998 0.05998 D7 1.04720 -0.03179 0.00000 -0.06006 -0.06032 0.98687 D8 -2.09439 -0.03170 0.00000 -0.05984 -0.06011 -2.15450 D9 0.00000 -0.00046 0.00000 -0.00103 -0.00103 -0.00103 D10 3.14159 -0.00055 0.00000 -0.00123 -0.00123 3.14036 D11 3.14159 -0.00037 0.00000 -0.00081 -0.00081 3.14078 D12 0.00000 -0.00046 0.00000 -0.00101 -0.00101 -0.00101 Item Value Threshold Converged? Maximum Force 0.181078 0.000450 NO RMS Force 0.047030 0.000300 NO Maximum Displacement 0.881212 0.001800 NO RMS Displacement 0.286119 0.001200 NO Predicted change in Energy=-7.932626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893886 1.673874 1.836445 2 1 0 -0.653661 0.630027 1.858853 3 1 0 -1.929738 1.951318 1.860020 4 6 0 0.052270 2.655910 1.804215 5 1 0 -0.123055 3.294655 0.955903 6 6 0 1.569413 2.318749 1.827767 7 1 0 2.263631 3.134415 1.856988 8 6 0 2.046917 1.049917 1.812828 9 1 0 1.411206 0.188574 1.784607 10 1 0 3.107194 0.892317 1.829636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071367 0.000000 3 H 1.072623 1.836895 0.000000 4 C 1.364054 2.146049 2.104262 0.000000 5 H 1.999116 2.863059 2.426126 1.076275 0.000000 6 C 2.546327 2.791919 3.518538 1.554335 2.139390 7 H 3.479011 3.844809 4.357072 2.263155 2.556150 8 C 3.006360 2.733413 4.077810 2.560841 3.237584 9 H 2.742672 2.112834 3.778208 2.816885 3.562085 10 H 4.076705 3.770104 5.147144 3.527531 4.119363 6 7 8 9 10 6 C 0.000000 7 H 1.071496 0.000000 8 C 1.355790 2.096198 0.000000 9 H 2.136478 3.067548 1.070905 0.000000 10 H 2.097494 2.395695 1.072058 1.836752 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 1.515614 -0.505920 -0.028642 2 1 0 1.079086 -1.483056 0.021129 3 1 0 2.585045 -0.435371 -0.071759 4 6 0 0.776226 0.639817 -0.063828 5 1 0 1.082590 1.288720 0.738316 6 6 0 -0.777606 0.600297 -0.063392 7 1 0 -1.302569 1.530497 -0.148514 8 6 0 -1.489673 -0.548872 0.039265 9 1 0 -1.030909 -1.512590 0.126568 10 1 0 -2.560608 -0.500128 0.033839 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7382726 5.7518490 4.5093222 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 70.4058629918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002764 0.003881 -0.003814 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.920115192141E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0071 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 0.018109346 0.023556474 0.013226042 2 1 -0.002283174 -0.003932046 0.015077310 3 1 -0.005614757 -0.004270074 -0.006308067 4 6 0.042425154 -0.065064345 -0.049245243 5 1 -0.005414169 0.039793776 0.015647441 6 6 -0.036698611 -0.023599082 0.010804772 7 1 -0.002055848 0.010127640 0.000419650 8 6 -0.012831894 0.034380939 0.000845697 9 1 0.001143041 -0.004289607 0.000274753 10 1 0.003220913 -0.006703675 -0.000742354 ------------------------------------------------------------------- Cartesian Forces: Max 0.065064345 RMS 0.022555029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048067671 RMS 0.013808639 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-02 DEPred=-7.93D-02 R= 3.99D-01 Trust test= 3.99D-01 RLast= 3.40D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01472 0.02671 0.02681 0.02681 Eigenvalues --- 0.02684 0.03565 0.13503 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16345 0.22508 0.26995 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51563 0.53846 0.93835 RFO step: Lambda=-1.06271944D-01 EMin= 2.36823941D-03 Quartic linear search produced a step of 0.71697. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.15738224 RMS(Int)= 0.03853734 Iteration 2 RMS(Cart)= 0.03042878 RMS(Int)= 0.01383731 Iteration 3 RMS(Cart)= 0.00165804 RMS(Int)= 0.01377414 Iteration 4 RMS(Cart)= 0.00002239 RMS(Int)= 0.01377413 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.01377413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02459 0.00363 0.00185 0.00842 0.01027 2.03486 R2 2.02696 0.00418 0.00355 0.00882 0.01238 2.03934 R3 2.57769 -0.01762 0.01200 -0.04404 -0.03204 2.54565 R4 2.03387 0.01217 0.00850 0.02680 0.03530 2.06917 R5 2.93727 -0.04807 0.01942 -0.16241 -0.14298 2.79428 R6 2.02483 0.00639 0.00203 0.01555 0.01757 2.04241 R7 2.56207 -0.02487 0.00080 -0.04904 -0.04824 2.51383 R8 2.02372 0.00276 0.00123 0.00652 0.00774 2.03146 R9 2.02590 0.00416 0.00279 0.00923 0.01202 2.03792 A1 2.05793 -0.00599 -0.02473 -0.02975 -0.05587 2.00205 A2 2.14887 0.00074 0.03622 0.00489 0.03972 2.18859 A3 2.07620 0.00512 -0.01163 0.02329 0.01027 2.08646 A4 1.91017 0.02037 -0.00033 0.20366 0.16359 2.07377 A5 2.11825 0.00172 0.14885 0.00321 0.11078 2.22903 A6 1.87515 0.00203 -0.02544 0.08261 0.00939 1.88454 A7 2.05746 -0.00941 -0.06152 -0.03155 -0.09307 1.96439 A8 2.14910 0.00237 0.10930 -0.01519 0.09411 2.24321 A9 2.07662 0.00705 -0.04778 0.04674 -0.00104 2.07558 A10 2.14593 0.00051 0.03411 0.00402 0.03813 2.18405 A11 2.07800 0.00600 -0.01034 0.02780 0.01746 2.09546 A12 2.05926 -0.00651 -0.02377 -0.03182 -0.05559 2.00367 D1 2.17605 0.02515 0.05856 0.31592 0.38675 2.56281 D2 -0.02260 0.00010 -0.01619 -0.01344 -0.04204 -0.06464 D3 -0.98715 0.01833 0.04307 0.22807 0.28354 -0.70361 D4 3.09738 -0.00672 -0.03169 -0.10130 -0.14525 2.95213 D5 -3.08183 0.01632 0.04285 0.18775 0.22612 -2.85571 D6 0.05998 0.01642 0.04300 0.18899 0.22748 0.28746 D7 0.98687 -0.01664 -0.04325 -0.19213 -0.23087 0.75600 D8 -2.15450 -0.01655 -0.04310 -0.19089 -0.22951 -2.38401 D9 -0.00103 -0.00033 -0.00074 -0.00431 -0.00506 -0.00609 D10 3.14036 -0.00065 -0.00088 -0.00750 -0.00839 3.13197 D11 3.14078 -0.00024 -0.00058 -0.00304 -0.00361 3.13717 D12 -0.00101 -0.00055 -0.00073 -0.00623 -0.00694 -0.00795 Item Value Threshold Converged? Maximum Force 0.048068 0.000450 NO RMS Force 0.013809 0.000300 NO Maximum Displacement 0.415529 0.001800 NO RMS Displacement 0.169221 0.001200 NO Predicted change in Energy=-2.182778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955848 1.685012 1.823611 2 1 0 -0.873549 0.627686 2.010142 3 1 0 -1.960486 2.075557 1.876475 4 6 0 0.079395 2.533246 1.670500 5 1 0 -0.030475 3.382346 0.987942 6 6 0 1.521649 2.232163 1.795880 7 1 0 2.123203 3.123439 1.904854 8 6 0 2.124320 1.046283 1.787529 9 1 0 1.625168 0.099275 1.689286 10 1 0 3.196915 0.984750 1.881041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076803 0.000000 3 H 1.079174 1.815386 0.000000 4 C 1.347098 2.157456 2.100719 0.000000 5 H 2.106087 3.056766 2.494420 1.094956 0.000000 6 C 2.537348 2.890887 3.486586 1.478671 2.093986 7 H 3.399446 3.901332 4.216086 2.140187 2.355014 8 C 3.145905 3.035128 4.213426 2.531101 3.277144 9 H 3.032203 2.574054 4.098493 2.883397 3.743207 10 H 4.211782 4.088134 5.271495 3.487276 4.118512 6 7 8 9 10 6 C 0.000000 7 H 1.080795 0.000000 8 C 1.330261 2.080468 0.000000 9 H 2.138057 3.072472 1.075002 0.000000 10 H 2.090408 2.393202 1.078420 1.814173 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 1.582576 -0.481387 -0.032738 2 1 0 1.293373 -1.516196 -0.103708 3 1 0 2.643227 -0.302417 -0.119944 4 6 0 0.734563 0.564016 0.019036 5 1 0 1.017002 1.444179 0.605952 6 6 0 -0.740283 0.538332 -0.084096 7 1 0 -1.158138 1.512702 -0.294137 8 6 0 -1.562227 -0.499164 0.048578 9 1 0 -1.255804 -1.509044 0.253218 10 1 0 -2.627435 -0.360007 -0.046062 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9965414 5.4496342 4.4190660 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 70.3896104178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008524 0.003207 0.002320 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.616311924495E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0047 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 0.011973563 0.014659749 0.011728471 2 1 0.001787955 0.001393361 0.008022869 3 1 -0.003820172 -0.003854003 -0.008883059 4 6 0.005373519 -0.028095263 -0.034220861 5 1 -0.008179641 0.015467353 0.016373546 6 6 -0.011717977 -0.000768450 0.006118621 7 1 0.003986480 0.008264215 0.001066598 8 6 -0.000888328 -0.001433182 0.000229040 9 1 -0.001043271 -0.001348989 -0.000292770 10 1 0.002527871 -0.004284790 -0.000142455 ------------------------------------------------------------------- Cartesian Forces: Max 0.034220861 RMS 0.010845186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015425682 RMS 0.006794455 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.04D-02 DEPred=-2.18D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 5.0454D-01 2.2329D+00 Trust test= 1.39D+00 RLast= 7.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01525 0.02409 0.02609 0.02681 Eigenvalues --- 0.02682 0.03349 0.14149 0.15626 0.16000 Eigenvalues --- 0.16000 0.16165 0.16262 0.20837 0.23856 Eigenvalues --- 0.36492 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37460 0.45634 0.55058 0.74886 RFO step: Lambda=-1.45512219D-02 EMin= 2.36827939D-03 Quartic linear search produced a step of 0.48559. Iteration 1 RMS(Cart)= 0.06870906 RMS(Int)= 0.04827691 Iteration 2 RMS(Cart)= 0.04033262 RMS(Int)= 0.01185107 Iteration 3 RMS(Cart)= 0.00230697 RMS(Int)= 0.01172948 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.01172948 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.01172948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03486 0.00016 0.00499 -0.00540 -0.00041 2.03446 R2 2.03934 0.00173 0.00601 -0.00057 0.00545 2.04479 R3 2.54565 -0.01409 -0.01556 -0.01560 -0.03116 2.51448 R4 2.06917 0.00261 0.01714 -0.01047 0.00667 2.07584 R5 2.79428 -0.00646 -0.06943 0.06961 0.00018 2.79446 R6 2.04241 0.00914 0.00853 0.02296 0.03150 2.07390 R7 2.51383 0.00657 -0.02343 0.04576 0.02234 2.53617 R8 2.03146 0.00170 0.00376 0.00168 0.00544 2.03690 R9 2.03792 0.00275 0.00584 0.00321 0.00904 2.04696 A1 2.00205 -0.00149 -0.02713 0.01152 -0.01720 1.98485 A2 2.18859 -0.00505 0.01929 -0.03875 -0.02104 2.16755 A3 2.08646 0.00672 0.00499 0.04032 0.04372 2.13018 A4 2.07377 0.00542 0.07944 0.00235 0.04348 2.11724 A5 2.22903 -0.01206 0.05380 -0.04514 -0.02988 2.19916 A6 1.88454 0.01080 0.00456 0.11360 0.07933 1.96387 A7 1.96439 0.00348 -0.04519 0.04910 0.00391 1.96830 A8 2.24321 -0.00963 0.04570 -0.06370 -0.01801 2.22520 A9 2.07558 0.00615 -0.00051 0.01460 0.01409 2.08968 A10 2.18405 -0.00323 0.01851 -0.02691 -0.00840 2.17565 A11 2.09546 0.00584 0.00848 0.02643 0.03490 2.13036 A12 2.00367 -0.00261 -0.02700 0.00047 -0.02653 1.97714 D1 2.56281 0.01366 0.18781 0.18914 0.38043 2.94324 D2 -0.06464 -0.00029 -0.02041 -0.02153 -0.04548 -0.11012 D3 -0.70361 0.01543 0.13769 0.32411 0.46533 -0.23828 D4 2.95213 0.00147 -0.07053 0.11343 0.03942 2.99154 D5 -2.85571 0.00626 0.10980 0.09736 0.20474 -2.65098 D6 0.28746 0.00615 0.11046 0.09061 0.19866 0.48612 D7 0.75600 -0.00602 -0.11211 -0.07410 -0.18379 0.57221 D8 -2.38401 -0.00614 -0.11145 -0.08085 -0.18987 -2.57388 D9 -0.00609 0.00016 -0.00246 0.01005 0.00759 0.00151 D10 3.13197 -0.00006 -0.00407 0.00641 0.00234 3.13431 D11 3.13717 0.00004 -0.00175 0.00291 0.00115 3.13832 D12 -0.00795 -0.00018 -0.00337 -0.00073 -0.00410 -0.01205 Item Value Threshold Converged? Maximum Force 0.015426 0.000450 NO RMS Force 0.006794 0.000300 NO Maximum Displacement 0.302732 0.001800 NO RMS Displacement 0.098077 0.001200 NO Predicted change in Energy=-1.293554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928076 1.695458 1.838629 2 1 0 -0.807643 0.678352 2.170341 3 1 0 -1.959929 2.016974 1.786190 4 6 0 0.081905 2.514372 1.556081 5 1 0 -0.086180 3.474283 1.049142 6 6 0 1.517416 2.229369 1.767806 7 1 0 2.109894 3.137004 1.939819 8 6 0 2.120184 1.030272 1.772479 9 1 0 1.616362 0.090381 1.615665 10 1 0 3.186358 0.923292 1.931110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076588 0.000000 3 H 1.082056 1.807552 0.000000 4 C 1.330607 2.130629 2.114106 0.000000 5 H 2.120447 3.097551 2.485543 1.098485 0.000000 6 C 2.504098 2.823754 3.483875 1.478765 2.153558 7 H 3.364157 3.822320 4.223924 2.155844 2.393701 8 C 3.120694 2.975619 4.197748 2.530604 3.371119 9 H 3.016646 2.555225 4.065797 2.869467 3.830195 10 H 4.187285 4.008649 5.263213 3.508533 4.242043 6 7 8 9 10 6 C 0.000000 7 H 1.097461 0.000000 8 C 1.342081 2.113393 0.000000 9 H 2.146673 3.103315 1.077879 0.000000 10 H 2.125528 2.461579 1.083206 1.805029 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 1.552461 -0.496350 -0.062799 2 1 0 1.213078 -1.500546 -0.251088 3 1 0 2.629806 -0.397261 -0.043989 4 6 0 0.744387 0.549439 0.091651 5 1 0 1.121482 1.512429 0.461946 6 6 0 -0.722613 0.549374 -0.094514 7 1 0 -1.112421 1.529413 -0.397817 8 6 0 -1.565752 -0.483166 0.060923 9 1 0 -1.269690 -1.477680 0.352664 10 1 0 -2.633155 -0.382130 -0.093279 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6860280 5.5106087 4.4617575 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 70.3819666166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.002776 -0.000941 0.007896 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.487037495892E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.002493310 0.001401709 0.003167552 2 1 0.000515615 -0.000537752 0.004065852 3 1 -0.000493258 -0.002568524 -0.003776101 4 6 0.012874074 -0.002343219 -0.009304021 5 1 -0.001613447 0.001234422 0.006530207 6 6 0.000097746 -0.007163287 0.000445158 7 1 -0.000359417 -0.000768932 -0.000370649 8 6 -0.005877992 0.010720383 -0.000345365 9 1 -0.001262076 0.000417519 -0.000403005 10 1 -0.001387935 -0.000392319 -0.000009629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012874074 RMS 0.004347234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013433562 RMS 0.003806261 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= -1.29D-02 DEPred=-1.29D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 8.4853D-01 2.1904D+00 Trust test= 9.99D-01 RLast= 7.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01533 0.02165 0.02592 0.02682 Eigenvalues --- 0.02689 0.03215 0.14044 0.15952 0.16000 Eigenvalues --- 0.16020 0.16168 0.16270 0.20875 0.24134 Eigenvalues --- 0.36679 0.37225 0.37230 0.37230 0.37231 Eigenvalues --- 0.37555 0.45294 0.58287 0.72704 RFO step: Lambda=-2.08725200D-03 EMin= 2.36863201D-03 Quartic linear search produced a step of 0.35369. Iteration 1 RMS(Cart)= 0.06825224 RMS(Int)= 0.00873276 Iteration 2 RMS(Cart)= 0.00698470 RMS(Int)= 0.00308364 Iteration 3 RMS(Cart)= 0.00009274 RMS(Int)= 0.00308247 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00308247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03446 0.00182 -0.00014 0.00590 0.00576 2.04022 R2 2.04479 -0.00011 0.00193 -0.00183 0.00010 2.04489 R3 2.51448 0.00366 -0.01102 0.01924 0.00821 2.52270 R4 2.07584 -0.00169 0.00236 -0.00906 -0.00670 2.06914 R5 2.79446 -0.00917 0.00006 -0.02086 -0.02079 2.77367 R6 2.07390 -0.00089 0.01114 -0.00977 0.00137 2.07527 R7 2.53617 -0.01343 0.00790 -0.03208 -0.02418 2.51198 R8 2.03690 0.00028 0.00192 -0.00043 0.00150 2.03839 R9 2.04696 -0.00133 0.00320 -0.00692 -0.00372 2.04324 A1 1.98485 -0.00079 -0.00608 -0.00659 -0.01334 1.97151 A2 2.16755 -0.00133 -0.00744 0.00381 -0.00430 2.16324 A3 2.13018 0.00214 0.01546 0.00342 0.01821 2.14839 A4 2.11724 0.00103 0.01538 -0.01437 -0.00904 2.10821 A5 2.19916 -0.00445 -0.01057 0.00936 -0.01130 2.18786 A6 1.96387 0.00358 0.02806 0.00435 0.02227 1.98614 A7 1.96830 0.00382 0.00138 0.01330 0.01467 1.98297 A8 2.22520 -0.00744 -0.00637 -0.01597 -0.02235 2.20285 A9 2.08968 0.00362 0.00498 0.00270 0.00768 2.09735 A10 2.17565 -0.00217 -0.00297 -0.00632 -0.00929 2.16636 A11 2.13036 0.00161 0.01234 -0.00009 0.01225 2.14261 A12 1.97714 0.00056 -0.00938 0.00643 -0.00295 1.97419 D1 2.94324 0.00437 0.13455 0.06713 0.20071 -3.13924 D2 -0.11012 0.00183 -0.01609 0.07691 0.06180 -0.04833 D3 -0.23828 0.00506 0.16458 0.08792 0.25152 0.01324 D4 2.99154 0.00252 0.01394 0.09770 0.11261 3.10415 D5 -2.65098 0.00118 0.07241 0.01791 0.09114 -2.55984 D6 0.48612 0.00130 0.07026 0.02853 0.09962 0.58574 D7 0.57221 -0.00109 -0.06501 0.02781 -0.03803 0.53418 D8 -2.57388 -0.00097 -0.06716 0.03843 -0.02955 -2.60343 D9 0.00151 0.00013 0.00269 0.00252 0.00521 0.00672 D10 3.13431 0.00014 0.00083 0.00555 0.00638 3.14070 D11 3.13832 0.00025 0.00041 0.01381 0.01421 -3.13065 D12 -0.01205 0.00026 -0.00145 0.01684 0.01538 0.00333 Item Value Threshold Converged? Maximum Force 0.013434 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.263280 0.001800 NO RMS Displacement 0.072634 0.001200 NO Predicted change in Energy=-1.962113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911226 1.699361 1.856286 2 1 0 -0.783078 0.727950 2.309663 3 1 0 -1.949646 1.952914 1.687898 4 6 0 0.099217 2.505788 1.523447 5 1 0 -0.090394 3.483022 1.067427 6 6 0 1.520275 2.232403 1.768760 7 1 0 2.111991 3.133645 1.977671 8 6 0 2.104744 1.038629 1.751547 9 1 0 1.587905 0.114776 1.544415 10 1 0 3.160505 0.901268 1.940147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079636 0.000000 3 H 1.082109 1.802224 0.000000 4 C 1.334953 2.134781 2.128510 0.000000 5 H 2.116013 3.100547 2.486571 1.094940 0.000000 6 C 2.490781 2.803817 3.482098 1.467762 2.156425 7 H 3.348394 3.778758 4.239692 2.156799 2.408549 8 C 3.089273 2.957622 4.156687 2.495340 3.355847 9 H 2.975538 2.565764 3.989186 2.816659 3.793321 10 H 4.150058 3.964648 5.223336 3.481323 4.242104 6 7 8 9 10 6 C 0.000000 7 H 1.098184 0.000000 8 C 1.329284 2.107196 0.000000 9 H 2.130551 3.094502 1.078671 0.000000 10 H 2.119352 2.466637 1.081236 1.802289 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 1.541901 -0.488219 -0.079805 2 1 0 1.207184 -1.466860 -0.389384 3 1 0 2.612880 -0.434817 0.065495 4 6 0 0.726872 0.550486 0.117477 5 1 0 1.122951 1.522342 0.429743 6 6 0 -0.723655 0.546439 -0.106754 7 1 0 -1.117997 1.511145 -0.452942 8 6 0 -1.543504 -0.484060 0.074674 9 1 0 -1.227125 -1.455300 0.421266 10 1 0 -2.607572 -0.424390 -0.107730 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6181762 5.6041864 4.5452356 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 70.5687622327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000753 -0.000395 -0.002245 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467503333070E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752218 0.000037828 -0.001985658 2 1 0.000640027 -0.000023868 0.000857942 3 1 0.000882986 -0.000027783 -0.000011320 4 6 -0.001964707 0.000238385 0.001693789 5 1 -0.000379927 -0.000319681 -0.000722799 6 6 -0.000406676 0.006733948 0.001040064 7 1 -0.000649826 -0.000352526 -0.000169989 8 6 0.002010240 -0.005111544 -0.000316342 9 1 -0.000919637 -0.000750090 -0.000254783 10 1 0.000035302 -0.000424669 -0.000130904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733948 RMS 0.001761641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149599 RMS 0.001603891 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.95D-03 DEPred=-1.96D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 1.4270D+00 1.1405D+00 Trust test= 9.96D-01 RLast= 3.80D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01524 0.02038 0.02674 0.02682 Eigenvalues --- 0.02732 0.03128 0.13874 0.15827 0.16003 Eigenvalues --- 0.16055 0.16132 0.16269 0.20721 0.24399 Eigenvalues --- 0.36617 0.37152 0.37230 0.37230 0.37306 Eigenvalues --- 0.37538 0.44807 0.61744 0.73012 RFO step: Lambda=-2.98083559D-04 EMin= 2.36178676D-03 Quartic linear search produced a step of -0.00130. Iteration 1 RMS(Cart)= 0.02923669 RMS(Int)= 0.00054491 Iteration 2 RMS(Cart)= 0.00067912 RMS(Int)= 0.00002799 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04022 0.00046 -0.00001 0.00130 0.00129 2.04151 R2 2.04489 -0.00085 0.00000 -0.00287 -0.00287 2.04202 R3 2.52270 -0.00200 -0.00001 -0.00011 -0.00012 2.52258 R4 2.06914 0.00008 0.00001 -0.00175 -0.00174 2.06740 R5 2.77367 0.00008 0.00003 0.00578 0.00581 2.77947 R6 2.07527 -0.00067 0.00000 -0.00347 -0.00347 2.07179 R7 2.51198 0.00615 0.00003 0.01104 0.01107 2.52305 R8 2.03839 0.00113 0.00000 0.00267 0.00267 2.04106 R9 2.04324 0.00007 0.00000 -0.00084 -0.00083 2.04240 A1 1.97151 0.00057 0.00002 0.00390 0.00382 1.97533 A2 2.16324 -0.00068 0.00001 -0.00312 -0.00321 2.16004 A3 2.14839 0.00011 -0.00002 -0.00056 -0.00067 2.14772 A4 2.10821 0.00089 0.00001 -0.00287 -0.00286 2.10535 A5 2.18786 -0.00262 0.00001 -0.00668 -0.00666 2.18119 A6 1.98614 0.00177 -0.00003 0.00977 0.00974 1.99588 A7 1.98297 0.00165 -0.00002 0.00835 0.00832 1.99129 A8 2.20285 -0.00403 0.00003 -0.01764 -0.01763 2.18522 A9 2.09735 0.00238 -0.00001 0.00925 0.00922 2.10658 A10 2.16636 -0.00089 0.00001 -0.00535 -0.00534 2.16102 A11 2.14261 0.00089 -0.00002 0.00387 0.00386 2.14647 A12 1.97419 0.00000 0.00000 0.00147 0.00147 1.97566 D1 -3.13924 0.00015 -0.00026 0.02780 0.02755 -3.11169 D2 -0.04833 0.00111 -0.00008 0.03390 0.03381 -0.01451 D3 0.01324 -0.00043 -0.00033 0.00112 0.00081 0.01404 D4 3.10415 0.00053 -0.00015 0.00723 0.00707 3.11122 D5 -2.55984 -0.00042 -0.00012 0.02999 0.02986 -2.52997 D6 0.58574 -0.00027 -0.00013 0.04091 0.04076 0.62650 D7 0.53418 0.00047 0.00005 0.03543 0.03549 0.56967 D8 -2.60343 0.00063 0.00004 0.04635 0.04639 -2.55704 D9 0.00672 -0.00009 -0.00001 -0.00589 -0.00590 0.00081 D10 3.14070 -0.00016 -0.00001 -0.00801 -0.00802 3.13268 D11 -3.13065 0.00007 -0.00002 0.00569 0.00568 -3.12498 D12 0.00333 0.00000 -0.00002 0.00357 0.00356 0.00689 Item Value Threshold Converged? Maximum Force 0.006150 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.087439 0.001800 NO RMS Displacement 0.029230 0.001200 NO Predicted change in Energy=-1.503446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905100 1.697766 1.857375 2 1 0 -0.770216 0.748907 2.355934 3 1 0 -1.942364 1.936761 1.671257 4 6 0 0.100797 2.507005 1.517905 5 1 0 -0.096423 3.470539 1.038754 6 6 0 1.522906 2.241261 1.783122 7 1 0 2.110515 3.137907 2.012720 8 6 0 2.101578 1.038680 1.743839 9 1 0 1.574834 0.125516 1.508790 10 1 0 3.153764 0.885414 1.937566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080319 0.000000 3 H 1.080591 1.803805 0.000000 4 C 1.334892 2.133510 2.126782 0.000000 5 H 2.113486 3.097780 2.481941 1.094019 0.000000 6 C 2.489199 2.795289 3.480421 1.470835 2.165048 7 H 3.345455 3.758155 4.240894 2.163757 2.435124 8 C 3.080162 2.950564 4.143101 2.492018 3.352953 9 H 2.956949 2.570121 3.959505 2.800778 3.768715 10 H 4.140135 3.948580 5.210257 3.482281 4.249053 6 7 8 9 10 6 C 0.000000 7 H 1.096345 0.000000 8 C 1.335143 2.116395 0.000000 9 H 2.134088 3.100870 1.080081 0.000000 10 H 2.126470 2.483493 1.080794 1.803972 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 1.536618 -0.489177 -0.083020 2 1 0 1.199515 -1.449947 -0.444088 3 1 0 2.603804 -0.447163 0.081371 4 6 0 0.726366 0.551099 0.124956 5 1 0 1.127168 1.510377 0.465577 6 6 0 -0.724073 0.552016 -0.119133 7 1 0 -1.116376 1.509614 -0.481177 8 6 0 -1.539113 -0.486167 0.082099 9 1 0 -1.209681 -1.446334 0.451057 10 1 0 -2.603217 -0.443174 -0.102153 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4032103 5.6214770 4.5640442 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 70.5606014891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000633 -0.000280 -0.000050 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465773913519E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.001291871 0.000484817 0.000084343 2 1 0.000344476 -0.000278631 -0.000195595 3 1 0.000155543 -0.000206440 -0.000287299 4 6 -0.000168935 -0.000294927 0.002030780 5 1 0.000522397 -0.000150025 -0.001040080 6 6 0.000340536 -0.000504737 -0.000435985 7 1 -0.000674330 -0.000620174 0.000044957 8 6 -0.001119038 0.001624491 -0.000163997 9 1 -0.000455309 -0.000021070 -0.000001692 10 1 -0.000237211 -0.000033303 -0.000035432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030780 RMS 0.000670781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261493 RMS 0.000918264 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.73D-04 DEPred=-1.50D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 1.9181D+00 2.8357D-01 Trust test= 1.15D+00 RLast= 9.45D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.01555 0.02000 0.02661 0.02683 Eigenvalues --- 0.02727 0.03718 0.12396 0.15721 0.15996 Eigenvalues --- 0.16081 0.16129 0.16332 0.18396 0.24026 Eigenvalues --- 0.35841 0.36967 0.37229 0.37238 0.37260 Eigenvalues --- 0.37516 0.42403 0.57760 0.87254 RFO step: Lambda=-1.15142077D-04 EMin= 2.12969284D-03 Quartic linear search produced a step of 0.19440. Iteration 1 RMS(Cart)= 0.03152817 RMS(Int)= 0.00050302 Iteration 2 RMS(Cart)= 0.00057005 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04151 0.00020 0.00025 0.00074 0.00099 2.04250 R2 2.04202 -0.00015 -0.00056 -0.00116 -0.00171 2.04031 R3 2.52258 -0.00145 -0.00002 -0.00135 -0.00137 2.52121 R4 2.06740 0.00023 -0.00034 -0.00018 -0.00051 2.06688 R5 2.77947 -0.00226 0.00113 -0.00273 -0.00160 2.77787 R6 2.07179 -0.00086 -0.00068 -0.00389 -0.00457 2.06722 R7 2.52305 -0.00219 0.00215 -0.00156 0.00059 2.52365 R8 2.04106 0.00024 0.00052 0.00111 0.00163 2.04269 R9 2.04240 -0.00023 -0.00016 -0.00114 -0.00130 2.04110 A1 1.97533 0.00020 0.00074 0.00136 0.00206 1.97739 A2 2.16004 -0.00042 -0.00062 -0.00129 -0.00195 2.15808 A3 2.14772 0.00023 -0.00013 0.00016 -0.00001 2.14771 A4 2.10535 0.00142 -0.00056 0.00246 0.00186 2.10720 A5 2.18119 -0.00178 -0.00130 -0.00209 -0.00344 2.17776 A6 1.99588 0.00039 0.00189 0.00025 0.00209 1.99798 A7 1.99129 0.00086 0.00162 0.00347 0.00508 1.99637 A8 2.18522 -0.00212 -0.00343 -0.00858 -0.01201 2.17321 A9 2.10658 0.00127 0.00179 0.00518 0.00697 2.11355 A10 2.16102 -0.00056 -0.00104 -0.00295 -0.00399 2.15703 A11 2.14647 0.00034 0.00075 0.00174 0.00248 2.14895 A12 1.97566 0.00021 0.00029 0.00124 0.00153 1.97719 D1 -3.11169 -0.00071 0.00536 -0.01181 -0.00646 -3.11815 D2 -0.01451 0.00016 0.00657 0.00620 0.01278 -0.00173 D3 0.01404 -0.00013 0.00016 0.00687 0.00703 0.02107 D4 3.11122 0.00074 0.00137 0.02489 0.02626 3.13749 D5 -2.52997 -0.00028 0.00581 0.04308 0.04888 -2.48109 D6 0.62650 -0.00039 0.00792 0.03739 0.04531 0.67181 D7 0.56967 0.00057 0.00690 0.06015 0.06705 0.63672 D8 -2.55704 0.00046 0.00902 0.05446 0.06348 -2.49356 D9 0.00081 -0.00003 -0.00115 -0.00057 -0.00171 -0.00090 D10 3.13268 0.00007 -0.00156 0.00321 0.00165 3.13433 D11 -3.12498 -0.00013 0.00110 -0.00658 -0.00548 -3.13046 D12 0.00689 -0.00004 0.00069 -0.00280 -0.00211 0.00477 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.083708 0.001800 NO RMS Displacement 0.031540 0.001200 NO Predicted change in Energy=-6.257136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900798 1.701856 1.870333 2 1 0 -0.763704 0.769850 2.400230 3 1 0 -1.935543 1.922393 1.654968 4 6 0 0.103464 2.505863 1.516739 5 1 0 -0.091681 3.449932 1.000081 6 6 0 1.523353 2.245760 1.794447 7 1 0 2.103052 3.136123 2.054986 8 6 0 2.098519 1.042136 1.731879 9 1 0 1.567012 0.138298 1.469172 10 1 0 3.146617 0.877547 1.934427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080842 0.000000 3 H 1.079683 1.804710 0.000000 4 C 1.334166 2.132200 2.125346 0.000000 5 H 2.113712 3.097559 2.482354 1.093747 0.000000 6 C 2.485578 2.788532 3.476778 1.469986 2.165498 7 H 3.333817 3.733193 4.235966 2.164553 2.455229 8 C 3.074135 2.951805 4.129701 2.483752 3.336163 9 H 2.948852 2.588042 3.935150 2.783809 3.733393 10 H 4.131000 3.939439 5.195974 3.476586 4.239898 6 7 8 9 10 6 C 0.000000 7 H 1.093928 0.000000 8 C 1.335456 2.118774 0.000000 9 H 2.132863 3.101205 1.080943 0.000000 10 H 2.127578 2.490929 1.080104 1.805021 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 1.534428 -0.485224 -0.091078 2 1 0 1.200734 -1.433352 -0.488471 3 1 0 2.595197 -0.455180 0.107876 4 6 0 0.722683 0.549922 0.131502 5 1 0 1.115486 1.495913 0.515027 6 6 0 -0.723896 0.552358 -0.129768 7 1 0 -1.110646 1.498068 -0.520581 8 6 0 -1.534351 -0.485994 0.090299 9 1 0 -1.197503 -1.434508 0.484369 10 1 0 -2.596457 -0.457312 -0.103947 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3570813 5.6350720 4.5918303 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 70.6003069992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000079 -0.000673 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464983627713E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 0.000990830 -0.000464223 -0.000234120 2 1 0.000131443 -0.000055072 -0.000088397 3 1 -0.000360801 0.000085664 0.000295204 4 6 -0.000455089 0.000246623 0.000548767 5 1 0.000552779 0.000164092 -0.000696444 6 6 0.000475460 -0.001991833 0.000203768 7 1 -0.000088491 0.000052795 0.000018164 8 6 -0.001179800 0.001820900 0.000082592 9 1 -0.000071310 0.000146206 -0.000015870 10 1 0.000004978 -0.000005153 -0.000113663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991833 RMS 0.000629589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302772 RMS 0.000569523 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.90D-05 DEPred=-6.26D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.9181D+00 3.5820D-01 Trust test= 1.26D+00 RLast= 1.19D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00163 0.01554 0.02289 0.02558 0.02700 Eigenvalues --- 0.02717 0.03904 0.11957 0.15598 0.15990 Eigenvalues --- 0.16079 0.16141 0.16559 0.17257 0.24089 Eigenvalues --- 0.36813 0.36900 0.37231 0.37243 0.37351 Eigenvalues --- 0.37532 0.41143 0.56788 0.88770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.65296669D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37517 -0.37517 Iteration 1 RMS(Cart)= 0.03235970 RMS(Int)= 0.00049452 Iteration 2 RMS(Cart)= 0.00073458 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04250 0.00002 0.00037 0.00006 0.00044 2.04293 R2 2.04031 0.00030 -0.00064 0.00047 -0.00018 2.04013 R3 2.52121 -0.00032 -0.00051 0.00023 -0.00028 2.52093 R4 2.06688 0.00037 -0.00019 0.00049 0.00030 2.06718 R5 2.77787 -0.00080 -0.00060 0.00180 0.00120 2.77907 R6 2.06722 0.00000 -0.00171 -0.00061 -0.00232 2.06490 R7 2.52365 -0.00230 0.00022 -0.00218 -0.00196 2.52169 R8 2.04269 -0.00008 0.00061 0.00000 0.00061 2.04329 R9 2.04110 -0.00002 -0.00049 -0.00028 -0.00077 2.04033 A1 1.97739 -0.00002 0.00077 0.00036 0.00111 1.97851 A2 2.15808 -0.00027 -0.00073 -0.00185 -0.00260 2.15548 A3 2.14771 0.00030 -0.00001 0.00147 0.00145 2.14916 A4 2.10720 0.00124 0.00070 0.00463 0.00529 2.11250 A5 2.17776 -0.00126 -0.00129 -0.00444 -0.00576 2.17200 A6 1.99798 0.00002 0.00079 -0.00010 0.00065 1.99863 A7 1.99637 0.00023 0.00191 0.00190 0.00380 2.00017 A8 2.17321 -0.00067 -0.00451 -0.00409 -0.00861 2.16461 A9 2.11355 0.00044 0.00262 0.00211 0.00472 2.11826 A10 2.15703 -0.00021 -0.00150 -0.00156 -0.00306 2.15398 A11 2.14895 0.00013 0.00093 0.00073 0.00166 2.15061 A12 1.97719 0.00008 0.00057 0.00080 0.00137 1.97855 D1 -3.11815 -0.00023 -0.00242 -0.00207 -0.00450 -3.12264 D2 -0.00173 0.00004 0.00479 0.00271 0.00751 0.00578 D3 0.02107 -0.00041 0.00264 -0.01548 -0.01285 0.00823 D4 3.13749 -0.00015 0.00985 -0.01071 -0.00084 3.13664 D5 -2.48109 -0.00011 0.01834 0.03222 0.05057 -2.43052 D6 0.67181 -0.00004 0.01700 0.04066 0.05767 0.72948 D7 0.63672 0.00016 0.02515 0.03680 0.06195 0.69866 D8 -2.49356 0.00023 0.02382 0.04524 0.06904 -2.42452 D9 -0.00090 -0.00002 -0.00064 -0.00327 -0.00391 -0.00481 D10 3.13433 -0.00013 0.00062 -0.00940 -0.00878 3.12556 D11 -3.13046 0.00006 -0.00206 0.00572 0.00366 -3.12680 D12 0.00477 -0.00006 -0.00079 -0.00041 -0.00120 0.00357 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.085335 0.001800 NO RMS Displacement 0.032384 0.001200 NO Predicted change in Energy=-2.757536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900149 1.705424 1.879088 2 1 0 -0.762606 0.792690 2.441865 3 1 0 -1.934199 1.916309 1.651527 4 6 0 0.104722 2.501599 1.510385 5 1 0 -0.082279 3.425937 0.956074 6 6 0 1.521628 2.245671 1.809727 7 1 0 2.092334 3.131078 2.100143 8 6 0 2.098327 1.045503 1.722000 9 1 0 1.568779 0.150697 1.425292 10 1 0 3.143734 0.874848 1.931160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081073 0.000000 3 H 1.079590 1.805486 0.000000 4 C 1.334016 2.130793 2.125954 0.000000 5 H 2.116845 3.099098 2.488421 1.093907 0.000000 6 C 2.482274 2.780014 3.475090 1.470622 2.166627 7 H 3.322094 3.706145 4.229644 2.166716 2.474829 8 C 3.074253 2.960922 4.126080 2.477793 3.317854 9 H 2.952747 2.623153 3.929303 2.770820 3.697750 10 H 4.128627 3.940439 5.191169 3.472602 4.226821 6 7 8 9 10 6 C 0.000000 7 H 1.092700 0.000000 8 C 1.334421 2.119588 0.000000 9 H 2.130476 3.100355 1.081265 0.000000 10 H 2.127235 2.494910 1.079697 1.805762 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 1.535156 -0.480881 -0.096967 2 1 0 1.206582 -1.414545 -0.531742 3 1 0 2.593003 -0.457291 0.117320 4 6 0 0.719605 0.547425 0.141908 5 1 0 1.098866 1.481028 0.567561 6 6 0 -0.722979 0.548830 -0.143888 7 1 0 -1.102850 1.483918 -0.562579 8 6 0 -1.532943 -0.483840 0.097423 9 1 0 -1.195208 -1.418729 0.522923 10 1 0 -2.593427 -0.463587 -0.104344 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3888373 5.6268203 4.6128233 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 70.6193151264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000338 -0.000560 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464666747436E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000854078 0.000120959 0.000303398 2 1 -0.000016159 -0.000101261 -0.000207386 3 1 -0.000313433 -0.000016912 0.000090346 4 6 -0.000460109 0.000107150 0.000083625 5 1 0.000447465 0.000073896 -0.000201576 6 6 -0.000250048 -0.001314727 -0.000421633 7 1 -0.000003781 0.000399361 0.000267123 8 6 -0.000496001 0.000833752 -0.000161379 9 1 0.000105807 0.000002951 0.000139837 10 1 0.000132180 -0.000105170 0.000107646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314727 RMS 0.000396257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775101 RMS 0.000280676 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.17D-05 DEPred=-2.76D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.9181D+00 3.6798D-01 Trust test= 1.15D+00 RLast= 1.23D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00126 0.01652 0.02100 0.02597 0.02709 Eigenvalues --- 0.02893 0.04076 0.14486 0.15256 0.15968 Eigenvalues --- 0.16069 0.16189 0.16346 0.17662 0.23665 Eigenvalues --- 0.36584 0.36913 0.37230 0.37257 0.37376 Eigenvalues --- 0.38019 0.40036 0.55753 0.83031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.07548131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10645 -0.01796 -0.08848 Iteration 1 RMS(Cart)= 0.01525978 RMS(Int)= 0.00010827 Iteration 2 RMS(Cart)= 0.00013970 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 -0.00002 0.00013 -0.00004 0.00010 2.04303 R2 2.04013 0.00028 -0.00017 0.00066 0.00049 2.04062 R3 2.52093 -0.00035 -0.00015 -0.00061 -0.00076 2.52016 R4 2.06718 0.00009 -0.00001 0.00027 0.00026 2.06744 R5 2.77907 -0.00048 -0.00001 -0.00039 -0.00040 2.77867 R6 2.06490 0.00039 -0.00065 0.00096 0.00031 2.06521 R7 2.52169 -0.00078 -0.00016 -0.00055 -0.00071 2.52098 R8 2.04329 -0.00009 0.00021 -0.00010 0.00011 2.04340 R9 2.04033 0.00017 -0.00020 0.00045 0.00026 2.04059 A1 1.97851 -0.00012 0.00030 -0.00068 -0.00038 1.97813 A2 2.15548 -0.00005 -0.00045 -0.00027 -0.00072 2.15475 A3 2.14916 0.00017 0.00015 0.00096 0.00111 2.15027 A4 2.11250 0.00074 0.00073 0.00381 0.00453 2.11702 A5 2.17200 -0.00054 -0.00092 -0.00206 -0.00299 2.16901 A6 1.99863 -0.00020 0.00025 -0.00175 -0.00151 1.99712 A7 2.00017 -0.00038 0.00085 -0.00197 -0.00112 1.99904 A8 2.16461 0.00034 -0.00198 0.00145 -0.00053 2.16407 A9 2.11826 0.00004 0.00112 0.00062 0.00174 2.12000 A10 2.15398 0.00010 -0.00068 0.00063 -0.00005 2.15392 A11 2.15061 0.00002 0.00040 0.00023 0.00062 2.15123 A12 1.97855 -0.00011 0.00028 -0.00081 -0.00053 1.97802 D1 -3.12264 -0.00018 -0.00105 -0.00614 -0.00719 -3.12984 D2 0.00578 -0.00020 0.00193 -0.00575 -0.00381 0.00196 D3 0.00823 -0.00007 -0.00075 -0.00520 -0.00595 0.00227 D4 3.13664 -0.00009 0.00223 -0.00481 -0.00257 3.13407 D5 -2.43052 0.00011 0.00971 0.02267 0.03238 -2.39815 D6 0.72948 -0.00003 0.01015 0.01624 0.02639 0.75588 D7 0.69866 0.00009 0.01253 0.02307 0.03559 0.73425 D8 -2.42452 -0.00004 0.01297 0.01664 0.02961 -2.39491 D9 -0.00481 -0.00003 -0.00057 0.00028 -0.00028 -0.00509 D10 3.12556 0.00015 -0.00079 0.00561 0.00482 3.13038 D11 -3.12680 -0.00016 -0.00010 -0.00654 -0.00663 -3.13343 D12 0.00357 0.00001 -0.00032 -0.00121 -0.00153 0.00204 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.042375 0.001800 NO RMS Displacement 0.015269 0.001200 NO Predicted change in Energy=-8.905305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900487 1.708879 1.884555 2 1 0 -0.762545 0.802623 2.457703 3 1 0 -1.935038 1.916749 1.655278 4 6 0 0.104543 2.499392 1.505702 5 1 0 -0.076670 3.415065 0.935059 6 6 0 1.519768 2.244126 1.812436 7 1 0 2.083435 3.127557 2.122567 8 6 0 2.099783 1.046707 1.715222 9 1 0 1.574379 0.154060 1.404754 10 1 0 3.143124 0.874597 1.933985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081124 0.000000 3 H 1.079849 1.805521 0.000000 4 C 1.333614 2.130064 2.126438 0.000000 5 H 2.119266 3.100601 2.493431 1.094043 0.000000 6 C 2.479784 2.775473 3.473839 1.470411 2.165526 7 H 3.312566 3.690154 4.222859 2.165901 2.481711 8 C 3.077136 2.967115 4.127995 2.476928 3.309791 9 H 2.961863 2.643964 3.935206 2.769691 3.685204 10 H 4.129075 3.941282 5.191482 3.472226 4.221243 6 7 8 9 10 6 C 0.000000 7 H 1.092864 0.000000 8 C 1.334046 2.120409 0.000000 9 H 2.130155 3.100980 1.081322 0.000000 10 H 2.127361 2.496864 1.079833 1.805607 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 1.535935 -0.479251 -0.100238 2 1 0 1.208621 -1.408099 -0.546259 3 1 0 2.593276 -0.458771 0.118128 4 6 0 0.719148 0.545484 0.147355 5 1 0 1.090719 1.474219 0.590432 6 6 0 -0.721189 0.546609 -0.148508 7 1 0 -1.093595 1.475533 -0.587559 8 6 0 -1.534624 -0.480927 0.100839 9 1 0 -1.201554 -1.410871 0.540755 10 1 0 -2.593092 -0.463502 -0.112184 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4331295 5.6157801 4.6195085 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 70.6223408660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 0.000327 0.000212 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464564897317E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309901 0.000061874 0.000218172 2 1 -0.000049536 -0.000047304 -0.000079712 3 1 -0.000159850 -0.000018555 0.000055339 4 6 -0.000312633 0.000212119 -0.000420285 5 1 0.000168356 0.000014620 0.000062389 6 6 0.000003315 -0.001045026 0.000058810 7 1 0.000105416 0.000332212 0.000041800 8 6 -0.000302103 0.000469877 0.000125100 9 1 0.000129618 0.000050632 -0.000020378 10 1 0.000107514 -0.000030449 -0.000041236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045026 RMS 0.000265815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472745 RMS 0.000160703 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.02D-05 DEPred=-8.91D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.9181D+00 1.9224D-01 Trust test= 1.14D+00 RLast= 6.41D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00106 0.01794 0.02001 0.02669 0.02907 Eigenvalues --- 0.03090 0.04445 0.13339 0.15033 0.15795 Eigenvalues --- 0.16023 0.16102 0.16210 0.17473 0.22132 Eigenvalues --- 0.36839 0.36994 0.37221 0.37272 0.37317 Eigenvalues --- 0.37870 0.41625 0.56172 0.79154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.96580092D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35574 -0.22100 -0.31706 0.18233 Iteration 1 RMS(Cart)= 0.00973372 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00006520 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 -0.00001 -0.00009 0.00012 0.00003 2.04306 R2 2.04062 0.00014 0.00046 0.00008 0.00054 2.04116 R3 2.52016 -0.00002 -0.00006 -0.00046 -0.00052 2.51965 R4 2.06744 -0.00005 0.00023 -0.00029 -0.00006 2.06738 R5 2.77867 0.00012 0.00031 -0.00014 0.00017 2.77885 R6 2.06521 0.00033 0.00063 0.00063 0.00126 2.06648 R7 2.52098 -0.00047 -0.00062 -0.00038 -0.00100 2.51998 R8 2.04340 -0.00010 -0.00018 -0.00004 -0.00021 2.04319 R9 2.04059 0.00010 0.00023 0.00023 0.00045 2.04104 A1 1.97813 -0.00010 -0.00036 -0.00051 -0.00087 1.97726 A2 2.15475 0.00002 -0.00025 0.00019 -0.00006 2.15469 A3 2.15027 0.00008 0.00059 0.00036 0.00095 2.15121 A4 2.11702 0.00026 0.00198 0.00122 0.00322 2.12025 A5 2.16901 -0.00018 -0.00121 -0.00093 -0.00213 2.16688 A6 1.99712 -0.00008 -0.00083 -0.00030 -0.00112 1.99600 A7 1.99904 -0.00030 -0.00081 -0.00141 -0.00223 1.99682 A8 2.16407 0.00040 0.00084 0.00106 0.00190 2.16598 A9 2.12000 -0.00010 -0.00002 0.00031 0.00029 2.12029 A10 2.15392 0.00009 0.00030 0.00036 0.00065 2.15458 A11 2.15123 -0.00002 -0.00001 0.00019 0.00018 2.15141 A12 1.97802 -0.00007 -0.00028 -0.00057 -0.00085 1.97717 D1 -3.12984 -0.00001 -0.00199 -0.00220 -0.00419 -3.13402 D2 0.00196 -0.00014 -0.00267 -0.00400 -0.00668 -0.00471 D3 0.00227 0.00002 -0.00513 0.00408 -0.00105 0.00123 D4 3.13407 -0.00011 -0.00582 0.00229 -0.00353 3.13054 D5 -2.39815 0.00005 0.00942 0.00837 0.01778 -2.38036 D6 0.75588 0.00010 0.00890 0.01155 0.02045 0.77632 D7 0.73425 -0.00007 0.00878 0.00669 0.01548 0.74973 D8 -2.39491 -0.00001 0.00826 0.00988 0.01814 -2.37677 D9 -0.00509 0.00002 -0.00032 0.00031 -0.00001 -0.00510 D10 3.13038 -0.00008 0.00023 -0.00341 -0.00318 3.12720 D11 -3.13343 0.00008 -0.00087 0.00372 0.00285 -3.13058 D12 0.00204 -0.00002 -0.00032 0.00000 -0.00032 0.00172 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.024924 0.001800 NO RMS Displacement 0.009743 0.001200 NO Predicted change in Energy=-3.339861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902418 1.712092 1.888307 2 1 0 -0.765807 0.808987 2.466756 3 1 0 -1.937193 1.919400 1.658179 4 6 0 0.103903 2.497020 1.502298 5 1 0 -0.072084 3.408254 0.923042 6 6 0 1.517623 2.241034 1.815733 7 1 0 2.077067 3.124926 2.134436 8 6 0 2.101899 1.046770 1.712680 9 1 0 1.582102 0.154743 1.391565 10 1 0 3.145198 0.876531 1.934266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081140 0.000000 3 H 1.080137 1.805258 0.000000 4 C 1.333340 2.129796 2.126973 0.000000 5 H 2.120886 3.101692 2.497147 1.094009 0.000000 6 C 2.478234 2.772841 3.473331 1.470502 2.164825 7 H 3.306661 3.681839 4.218340 2.165003 2.483264 8 C 3.082113 2.974712 4.132641 2.477797 3.305501 9 H 2.974042 2.663972 3.945952 2.771930 3.679834 10 H 4.133216 3.947667 5.195623 3.473048 4.217002 6 7 8 9 10 6 C 0.000000 7 H 1.093532 0.000000 8 C 1.333517 2.120667 0.000000 9 H 2.129950 3.101424 1.081210 0.000000 10 H 2.127186 2.497250 1.080072 1.805207 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 1.537863 -0.477798 -0.102208 2 1 0 1.212262 -1.404661 -0.553621 3 1 0 2.595087 -0.458428 0.118240 4 6 0 0.719208 0.543560 0.151618 5 1 0 1.085021 1.470290 0.603513 6 6 0 -0.719534 0.543618 -0.152349 7 1 0 -1.086610 1.470908 -0.600903 8 6 0 -1.537474 -0.478401 0.102051 9 1 0 -1.210848 -1.405061 0.553306 10 1 0 -2.595289 -0.458922 -0.115210 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5012668 5.5993200 4.6192088 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 70.6155100425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000337 0.000268 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464527995427E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000111867 -0.000093725 -0.000046239 2 1 -0.000024471 0.000024159 0.000052257 3 1 -0.000000559 0.000008112 0.000041719 4 6 -0.000092467 0.000178196 -0.000193783 5 1 -0.000013937 -0.000051550 0.000117046 6 6 0.000178030 -0.000186954 -0.000073690 7 1 0.000034578 0.000073271 0.000079563 8 6 0.000008715 0.000048366 -0.000077736 9 1 0.000020798 0.000008632 0.000051609 10 1 0.000001180 -0.000008509 0.000049252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193783 RMS 0.000086152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251436 RMS 0.000070359 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.69D-06 DEPred=-3.34D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.9181D+00 1.1337D-01 Trust test= 1.10D+00 RLast= 3.78D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00101 0.01819 0.02083 0.02662 0.02802 Eigenvalues --- 0.03655 0.04422 0.11780 0.15047 0.15772 Eigenvalues --- 0.16017 0.16107 0.16236 0.17294 0.21269 Eigenvalues --- 0.36156 0.36945 0.37087 0.37257 0.37305 Eigenvalues --- 0.37445 0.42031 0.57461 0.82269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.54069498D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81459 0.36449 -0.18969 -0.08118 0.09180 Iteration 1 RMS(Cart)= 0.00102308 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 -0.00008 0.00008 -0.00001 2.04305 R2 2.04116 -0.00001 0.00015 -0.00010 0.00004 2.04121 R3 2.51965 0.00015 0.00009 0.00006 0.00015 2.51980 R4 2.06738 -0.00010 0.00010 -0.00033 -0.00023 2.06715 R5 2.77885 0.00025 0.00003 0.00047 0.00050 2.77935 R6 2.06648 0.00010 0.00027 0.00015 0.00041 2.06689 R7 2.51998 -0.00003 0.00003 -0.00027 -0.00025 2.51973 R8 2.04319 -0.00003 -0.00010 -0.00003 -0.00013 2.04306 R9 2.04104 0.00001 0.00009 -0.00001 0.00008 2.04112 A1 1.97726 -0.00002 -0.00011 -0.00009 -0.00020 1.97706 A2 2.15469 0.00002 0.00009 -0.00001 0.00008 2.15478 A3 2.15121 0.00000 0.00001 0.00010 0.00011 2.15132 A4 2.12025 -0.00005 -0.00001 0.00005 0.00005 2.12029 A5 2.16688 0.00004 0.00024 -0.00039 -0.00014 2.16674 A6 1.99600 0.00000 -0.00026 0.00033 0.00008 1.99608 A7 1.99682 -0.00007 -0.00029 -0.00012 -0.00041 1.99641 A8 2.16598 0.00012 0.00075 -0.00006 0.00069 2.16666 A9 2.12029 -0.00006 -0.00043 0.00018 -0.00025 2.12004 A10 2.15458 0.00003 0.00027 -0.00006 0.00020 2.15478 A11 2.15141 -0.00002 -0.00017 0.00007 -0.00009 2.15131 A12 1.97717 -0.00001 -0.00009 -0.00001 -0.00010 1.97707 D1 -3.13402 0.00008 0.00013 0.00140 0.00154 -3.13249 D2 -0.00471 0.00002 -0.00070 0.00049 -0.00021 -0.00493 D3 0.00123 0.00000 -0.00138 0.00135 -0.00003 0.00119 D4 3.13054 -0.00007 -0.00221 0.00043 -0.00178 3.12876 D5 -2.38036 0.00006 -0.00252 0.00444 0.00192 -2.37844 D6 0.77632 0.00001 -0.00384 0.00391 0.00007 0.77639 D7 0.74973 0.00000 -0.00331 0.00358 0.00028 0.75001 D8 -2.37677 -0.00005 -0.00462 0.00305 -0.00157 -2.37834 D9 -0.00510 -0.00001 0.00015 0.00021 0.00036 -0.00474 D10 3.12720 0.00007 0.00139 0.00055 0.00195 3.12915 D11 -3.13058 -0.00006 -0.00125 -0.00036 -0.00161 -3.13220 D12 0.00172 0.00002 -0.00001 -0.00002 -0.00003 0.00169 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-5.443828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902671 1.712127 1.887990 2 1 0 -0.766076 0.809118 2.466585 3 1 0 -1.937672 1.920210 1.659474 4 6 0 0.103691 2.496844 1.501389 5 1 0 -0.072415 3.408637 0.923277 6 6 0 1.517669 2.240605 1.814708 7 1 0 2.076650 3.124554 2.134810 8 6 0 2.102405 1.046664 1.712210 9 1 0 1.583283 0.154263 1.391276 10 1 0 3.145427 0.876733 1.935541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080160 1.805157 0.000000 4 C 1.333419 2.129911 2.127126 0.000000 5 H 2.120882 3.101687 2.497315 1.093889 0.000000 6 C 2.478448 2.773011 3.473634 1.470769 2.165021 7 H 3.306391 3.681360 4.217958 2.165134 2.483344 8 C 3.082892 2.975515 4.133774 2.478372 3.306233 9 H 2.975505 2.665447 3.948116 2.772905 3.681210 10 H 4.133672 3.947965 5.196437 3.473529 4.217787 6 7 8 9 10 6 C 0.000000 7 H 1.093751 0.000000 8 C 1.333386 2.120585 0.000000 9 H 2.129887 3.101432 1.081141 0.000000 10 H 2.127050 2.496937 1.080115 1.805126 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 1.538088 -0.477997 -0.102095 2 1 0 1.212410 -1.404896 -0.553370 3 1 0 2.595669 -0.458233 0.116718 4 6 0 0.719493 0.543459 0.151944 5 1 0 1.085640 1.470644 0.602339 6 6 0 -0.719533 0.543454 -0.151972 7 1 0 -1.085986 1.470412 -0.602251 8 6 0 -1.538032 -0.478022 0.102119 9 1 0 -1.212315 -1.404827 0.553570 10 1 0 -2.595510 -0.458459 -0.116982 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5072624 5.5967190 4.6177132 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 70.6120110700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000019 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522831631E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 -0.000035383 0.000011713 0.000002779 2 1 -0.000005498 0.000002192 0.000008336 3 1 0.000023787 -0.000005484 -0.000004618 4 6 0.000009673 0.000060088 -0.000058645 5 1 -0.000008300 -0.000046952 0.000047909 6 6 -0.000019676 0.000037058 0.000021338 7 1 -0.000009573 0.000016991 -0.000006490 8 6 0.000035354 -0.000070815 -0.000001740 9 1 0.000005578 -0.000005336 -0.000005175 10 1 0.000004040 0.000000546 -0.000003694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070815 RMS 0.000027600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088236 RMS 0.000022978 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.16D-07 DEPred=-5.44D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 4.45D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00110 0.01944 0.02151 0.02587 0.02732 Eigenvalues --- 0.04309 0.04331 0.11375 0.15227 0.15750 Eigenvalues --- 0.15988 0.16108 0.16272 0.17326 0.21690 Eigenvalues --- 0.35898 0.37034 0.37193 0.37269 0.37386 Eigenvalues --- 0.37984 0.41706 0.56792 0.81739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.74355951D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01517 0.01438 -0.05650 0.01700 0.00996 Iteration 1 RMS(Cart)= 0.00054614 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000018 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 0.00001 2.04306 R2 2.04121 -0.00002 0.00001 -0.00005 -0.00005 2.04116 R3 2.51980 0.00001 0.00001 0.00000 0.00001 2.51981 R4 2.06715 -0.00006 -0.00002 -0.00015 -0.00017 2.06698 R5 2.77935 0.00002 0.00001 -0.00004 -0.00003 2.77932 R6 2.06689 0.00001 0.00006 0.00000 0.00006 2.06695 R7 2.51973 0.00009 0.00001 0.00007 0.00008 2.51981 R8 2.04306 0.00000 -0.00002 0.00001 0.00000 2.04306 R9 2.04112 0.00000 0.00002 0.00000 0.00002 2.04114 A1 1.97706 0.00000 -0.00003 -0.00001 -0.00004 1.97703 A2 2.15478 0.00001 0.00004 0.00002 0.00006 2.15484 A3 2.15132 -0.00001 -0.00001 -0.00001 -0.00003 2.15130 A4 2.12029 -0.00003 -0.00008 -0.00002 -0.00010 2.12020 A5 2.16674 0.00002 0.00007 -0.00003 0.00004 2.16678 A6 1.99608 0.00001 0.00000 0.00005 0.00005 1.99613 A7 1.99641 -0.00003 -0.00008 -0.00015 -0.00023 1.99618 A8 2.16666 0.00003 0.00017 0.00002 0.00018 2.16685 A9 2.12004 0.00000 -0.00009 0.00013 0.00004 2.12007 A10 2.15478 0.00001 0.00005 0.00002 0.00007 2.15485 A11 2.15131 0.00000 -0.00003 0.00000 -0.00003 2.15129 A12 1.97707 0.00000 -0.00003 -0.00002 -0.00004 1.97702 D1 -3.13249 0.00001 0.00014 0.00033 0.00046 -3.13202 D2 -0.00493 0.00000 -0.00017 0.00031 0.00014 -0.00479 D3 0.00119 0.00001 0.00026 0.00019 0.00045 0.00164 D4 3.12876 0.00000 -0.00005 0.00017 0.00012 3.12888 D5 -2.37844 0.00000 -0.00082 0.00154 0.00072 -2.37772 D6 0.77639 0.00001 -0.00068 0.00165 0.00096 0.77735 D7 0.75001 -0.00001 -0.00111 0.00153 0.00041 0.75043 D8 -2.37834 0.00000 -0.00097 0.00163 0.00066 -2.37768 D9 -0.00474 0.00000 0.00005 -0.00011 -0.00006 -0.00480 D10 3.12915 -0.00001 -0.00011 -0.00004 -0.00014 3.12900 D11 -3.13220 0.00001 0.00020 0.00000 0.00020 -3.13200 D12 0.00169 0.00000 0.00004 0.00007 0.00012 0.00181 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.192581D-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) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0939 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2774 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4596 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2617 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4838 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1449 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.367 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3857 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1407 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4691 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4599 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2611 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2823 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0685 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2645 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2748 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.4838 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9725 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2689 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2718 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2869 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4617 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902671 1.712127 1.887990 2 1 0 -0.766076 0.809118 2.466585 3 1 0 -1.937672 1.920210 1.659474 4 6 0 0.103691 2.496844 1.501389 5 1 0 -0.072415 3.408637 0.923277 6 6 0 1.517669 2.240605 1.814708 7 1 0 2.076650 3.124554 2.134810 8 6 0 2.102405 1.046664 1.712210 9 1 0 1.583283 0.154263 1.391276 10 1 0 3.145427 0.876733 1.935541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080160 1.805157 0.000000 4 C 1.333419 2.129911 2.127126 0.000000 5 H 2.120882 3.101687 2.497315 1.093889 0.000000 6 C 2.478448 2.773011 3.473634 1.470769 2.165021 7 H 3.306391 3.681360 4.217958 2.165134 2.483344 8 C 3.082892 2.975515 4.133774 2.478372 3.306233 9 H 2.975505 2.665447 3.948116 2.772905 3.681210 10 H 4.133672 3.947965 5.196437 3.473529 4.217787 6 7 8 9 10 6 C 0.000000 7 H 1.093751 0.000000 8 C 1.333386 2.120585 0.000000 9 H 2.129887 3.101432 1.081141 0.000000 10 H 2.127050 2.496937 1.080115 1.805126 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 1.538088 -0.477997 -0.102095 2 1 0 1.212410 -1.404896 -0.553370 3 1 0 2.595669 -0.458233 0.116718 4 6 0 0.719493 0.543459 0.151944 5 1 0 1.085640 1.470644 0.602339 6 6 0 -0.719533 0.543454 -0.151972 7 1 0 -1.085986 1.470412 -0.602251 8 6 0 -1.538032 -0.478022 0.102119 9 1 0 -1.212315 -1.404827 0.553570 10 1 0 -2.595510 -0.458459 -0.116982 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5072624 5.5967190 4.6177132 ********************************************************************** 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 -- -1.03433 -0.94199 -0.80283 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41339 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06363 0.15999 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23287 0.23333 0.23588 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03433 -0.94199 -0.80283 -0.68309 -0.61425 1 1 C 1S 0.36774 0.47767 0.37305 -0.22779 -0.04138 2 1PX -0.11684 -0.02855 0.10594 -0.12954 -0.34817 3 1PY 0.10337 0.09712 -0.13110 0.29634 -0.14098 4 1PZ 0.02199 0.02760 -0.01881 0.11743 -0.09443 5 2 H 1S 0.14537 0.17418 0.22756 -0.26513 0.14758 6 3 H 1S 0.12210 0.21096 0.22880 -0.17476 -0.25329 7 4 C 1S 0.50828 0.32419 -0.28409 0.30966 0.00215 8 1PX -0.05429 0.22626 0.23238 0.14595 -0.29129 9 1PY -0.08930 -0.10321 -0.23137 0.13391 -0.30501 10 1PZ -0.03963 -0.01369 -0.01213 0.12931 -0.11767 11 5 H 1S 0.18126 0.13802 -0.19877 0.27745 -0.26569 12 6 C 1S 0.50845 -0.32395 -0.28410 -0.30961 0.00232 13 1PX 0.05418 0.22630 -0.23237 0.14615 0.29122 14 1PY -0.08934 0.10315 -0.23139 -0.13401 -0.30502 15 1PZ 0.03964 -0.01366 0.01213 0.12937 0.11768 16 7 H 1S 0.18136 -0.13800 -0.19876 -0.27757 -0.26564 17 8 C 1S 0.36795 -0.47748 0.37309 0.22778 -0.04142 18 1PX 0.11686 -0.02848 -0.10596 -0.12939 0.34834 19 1PY 0.10344 -0.09709 -0.13114 -0.29640 -0.14075 20 1PZ -0.02201 0.02761 0.01881 0.11747 0.09444 21 9 H 1S 0.14544 -0.17408 0.22758 0.26518 0.14748 22 10 H 1S 0.12220 -0.21091 0.22884 0.17468 -0.25341 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41339 1 1 C 1S -0.01894 -0.01260 -0.01537 -0.00806 0.04584 2 1PX -0.15646 0.44848 -0.19223 0.31109 -0.14235 3 1PY 0.40297 -0.07102 -0.38447 0.11584 -0.06647 4 1PZ 0.16528 0.15120 -0.08549 0.12658 0.42754 5 2 H 1S -0.27099 -0.09280 0.31046 -0.21701 -0.04680 6 3 H 1S -0.09540 0.32547 -0.17128 0.27261 -0.01810 7 4 C 1S 0.00869 -0.05357 0.08174 0.05075 -0.02546 8 1PX 0.31051 -0.04363 -0.06023 -0.40072 -0.08579 9 1PY -0.30649 0.24135 0.20682 -0.14818 -0.32673 10 1PZ -0.00036 0.24758 0.25012 -0.11141 0.38986 11 5 H 1S -0.11304 0.17835 0.25740 -0.23385 -0.14568 12 6 C 1S 0.00860 0.05356 -0.08175 0.05076 0.02553 13 1PX -0.31042 -0.04406 -0.06022 0.40087 -0.08511 14 1PY -0.30620 -0.24165 -0.20687 -0.14866 0.32649 15 1PZ 0.00006 0.24760 0.25008 0.11071 0.39012 16 7 H 1S -0.11277 -0.17844 -0.25740 -0.23404 0.14527 17 8 C 1S -0.01895 0.01262 0.01538 -0.00799 -0.04583 18 1PX 0.15592 0.44853 -0.19228 -0.31082 -0.14295 19 1PY 0.40282 0.07163 0.38449 0.11567 0.06673 20 1PZ -0.16546 0.15107 -0.08568 -0.12737 0.42739 21 9 H 1S -0.27105 0.09244 -0.31053 -0.21708 0.04644 22 10 H 1S -0.09502 -0.32550 0.17132 0.27256 0.01853 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06363 0.15999 0.19573 1 1 C 1S -0.02264 -0.02392 0.03299 0.00372 -0.08182 2 1PX -0.07035 -0.07655 -0.10610 0.13610 0.01749 3 1PY -0.23427 -0.23081 -0.13174 0.00095 -0.29749 4 1PZ 0.49410 0.48085 0.41004 0.03058 -0.09015 5 2 H 1S 0.00847 -0.00155 0.00263 0.09536 -0.25143 6 3 H 1S 0.01042 0.00729 -0.01036 -0.21668 0.08771 7 4 C 1S 0.00543 0.00905 -0.00685 -0.27184 -0.03628 8 1PX -0.07220 0.08594 0.09138 0.57618 0.04517 9 1PY -0.11052 0.16844 0.21588 0.02106 -0.35081 10 1PZ 0.41749 -0.41354 -0.49337 0.12120 -0.20105 11 5 H 1S 0.06039 0.04685 -0.06010 -0.05928 0.39858 12 6 C 1S 0.00547 -0.00903 -0.00682 0.27191 -0.03581 13 1PX 0.07219 0.08594 -0.09132 0.57618 -0.04492 14 1PY -0.11046 -0.16842 0.21588 -0.02086 -0.35063 15 1PZ -0.41743 -0.41352 0.49341 0.12102 0.20101 16 7 H 1S 0.06042 -0.04689 -0.06006 0.05905 0.39813 17 8 C 1S -0.02268 0.02396 0.03297 -0.00367 -0.08196 18 1PX 0.07049 -0.07666 0.10622 0.13607 -0.01749 19 1PY -0.23436 0.23086 -0.13180 -0.00082 -0.29753 20 1PZ -0.49396 0.48077 -0.41002 0.03065 0.09024 21 9 H 1S 0.00852 0.00157 0.00260 -0.09529 -0.25138 22 10 H 1S 0.01040 -0.00734 -0.01030 0.21662 0.08784 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21448 0.21753 0.23287 0.23333 1 1 C 1S 0.08000 -0.19053 0.09179 -0.18374 0.40461 2 1PX -0.08072 0.22690 -0.44209 -0.37268 0.11333 3 1PY -0.18161 -0.36175 0.12650 -0.08031 0.09030 4 1PZ -0.10732 -0.11596 -0.04459 -0.10464 0.05453 5 2 H 1S -0.30224 -0.13403 -0.13385 -0.08131 -0.15299 6 3 H 1S 0.04540 -0.02386 0.34984 0.46591 -0.38539 7 4 C 1S -0.24622 0.39100 -0.26545 -0.03911 -0.23216 8 1PX 0.04739 0.15217 -0.17570 0.22582 -0.20131 9 1PY -0.29819 -0.22590 0.14666 0.11975 0.04140 10 1PZ -0.07847 -0.03280 0.04450 0.08827 -0.00706 11 5 H 1S 0.43743 -0.15014 0.10793 -0.15243 0.18053 12 6 C 1S 0.24531 -0.38998 -0.26721 0.04683 -0.23125 13 1PX 0.04803 0.15143 0.17608 0.21908 0.20846 14 1PY 0.29876 0.22535 0.14670 -0.12073 0.03758 15 1PZ -0.07864 -0.03265 -0.04446 0.08783 0.00987 16 7 H 1S -0.43715 0.14976 0.10940 0.14612 0.18569 17 8 C 1S -0.07951 0.19000 0.09268 0.17119 0.41049 18 1PX -0.07974 0.22565 0.44297 -0.36872 -0.12487 19 1PY 0.18240 0.36105 0.12714 0.07664 0.09284 20 1PZ -0.10747 -0.11598 0.04461 -0.10263 -0.05787 21 9 H 1S 0.30225 0.13426 -0.13434 0.08521 -0.15053 22 10 H 1S -0.04488 0.02312 0.34998 -0.45346 -0.39996 21 22 V V Eigenvalues -- 0.23588 0.24263 1 1 C 1S -0.20144 0.37797 2 1PX 0.07841 -0.06702 3 1PY 0.30213 -0.14891 4 1PZ 0.14586 -0.06855 5 2 H 1S 0.42493 -0.40836 6 3 H 1S 0.02457 -0.16853 7 4 C 1S -0.17932 0.01310 8 1PX -0.11237 -0.02090 9 1PY -0.15704 0.28343 10 1PZ -0.10913 0.08039 11 5 H 1S 0.27953 -0.20721 12 6 C 1S -0.17950 -0.01337 13 1PX 0.11297 -0.02070 14 1PY -0.15716 -0.28354 15 1PZ 0.10930 0.08049 16 7 H 1S 0.28002 0.20753 17 8 C 1S -0.20067 -0.37804 18 1PX -0.07898 -0.06697 19 1PY 0.30217 0.14914 20 1PZ -0.14603 -0.06865 21 9 H 1S 0.42465 0.40858 22 10 H 1S 0.02357 0.16862 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03932 1.09649 3 1PY -0.05135 0.04588 1.06593 4 1PZ -0.00985 0.02892 0.02950 1.04948 5 2 H 1S 0.55356 -0.27046 -0.68650 -0.34000 0.84623 6 3 H 1S 0.55678 0.79048 0.04334 0.17521 -0.00048 7 4 C 1S 0.32543 -0.32334 0.38983 0.09240 0.00428 8 1PX 0.30027 -0.11385 0.39558 -0.05576 -0.01144 9 1PY -0.39606 0.40468 -0.19192 -0.40166 0.01450 10 1PZ -0.09573 -0.05712 -0.39890 0.80026 0.00338 11 5 H 1S -0.00800 0.00464 -0.02171 -0.01314 0.08891 12 6 C 1S -0.00453 0.01841 0.00052 0.01512 -0.01916 13 1PX -0.01082 0.02879 -0.00665 -0.00265 -0.02848 14 1PY 0.00787 0.00178 -0.01066 0.03007 0.00012 15 1PZ -0.00457 0.02110 -0.01220 -0.01007 -0.00392 16 7 H 1S 0.03273 -0.04100 0.00373 0.07027 0.00639 17 8 C 1S -0.01064 0.01277 0.01816 -0.03160 0.00229 18 1PX -0.01278 0.00766 -0.00473 0.00018 0.00959 19 1PY 0.01815 0.00471 0.04749 -0.09509 -0.00111 20 1PZ 0.03158 0.00015 0.09506 -0.13968 -0.00728 21 9 H 1S 0.00229 -0.00959 -0.00111 0.00728 0.01509 22 10 H 1S 0.00388 -0.00206 -0.00699 0.00999 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10587 8 1PX 0.00120 0.01174 0.97877 9 1PY 0.00993 0.05841 0.02670 1.03801 10 1PZ 0.00280 0.02505 0.00893 0.03110 0.99007 11 5 H 1S -0.02233 0.56272 0.27309 0.68051 0.32706 12 6 C 1S 0.05262 0.26147 -0.46091 -0.02298 -0.10637 13 1PX 0.07810 0.46089 -0.63724 -0.02241 -0.18271 14 1PY -0.00600 -0.02294 0.02234 0.09252 0.01953 15 1PZ 0.01766 0.10637 -0.18273 -0.01955 0.18137 16 7 H 1S -0.01136 -0.02065 0.02969 0.01338 -0.01621 17 8 C 1S 0.00388 -0.00452 0.01081 0.00787 0.00457 18 1PX 0.00207 -0.01840 0.02878 -0.00177 0.02110 19 1PY -0.00699 0.00052 0.00665 -0.01066 0.01219 20 1PZ -0.00998 -0.01512 -0.00264 -0.03007 -0.01008 21 9 H 1S -0.00279 -0.01916 0.02848 0.00012 0.00392 22 10 H 1S 0.00860 0.05262 -0.07810 -0.00601 -0.01766 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02064 1.10585 13 1PX -0.02968 -0.01170 0.97879 14 1PY 0.01338 0.05841 -0.02669 1.03801 15 1PZ 0.01622 -0.02507 0.00893 -0.03110 0.99008 16 7 H 1S -0.00243 0.56276 -0.27320 0.68044 -0.32705 17 8 C 1S 0.03272 0.32541 -0.30024 -0.39609 0.09580 18 1PX 0.04101 0.32330 -0.11377 -0.40475 -0.05727 19 1PY 0.00373 0.38980 -0.39557 -0.19195 0.39902 20 1PZ -0.07026 -0.09243 -0.05575 0.40167 0.80018 21 9 H 1S 0.00639 0.00429 0.01143 0.01451 -0.00338 22 10 H 1S -0.01136 -0.01423 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00798 1.11920 18 1PX -0.00464 -0.03931 1.09650 19 1PY -0.02167 -0.05135 -0.04587 1.06594 20 1PZ 0.01314 0.00987 0.02892 -0.02951 1.04949 21 9 H 1S 0.08891 0.55355 0.27049 -0.68644 0.34012 22 10 H 1S -0.02232 0.55679 -0.79045 0.04321 -0.17536 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09649 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04948 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03801 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99007 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97879 14 1PY 0.00000 0.00000 0.00000 1.03801 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09650 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04949 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84623 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09649 3 1PY 1.06593 4 1PZ 1.04948 5 2 H 1S 0.84623 6 3 H 1S 0.85116 7 4 C 1S 1.10587 8 1PX 0.97877 9 1PY 1.03801 10 1PZ 0.99007 11 5 H 1S 0.85876 12 6 C 1S 1.10585 13 1PX 0.97879 14 1PY 1.03801 15 1PZ 0.99008 16 7 H 1S 0.85878 17 8 C 1S 1.11920 18 1PX 1.09650 19 1PY 1.06594 20 1PZ 1.04949 21 9 H 1S 0.84623 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331112 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 H 0.858776 0.000000 0.000000 0.000000 8 C 0.000000 4.331126 0.000000 0.000000 9 H 0.000000 0.000000 0.846226 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331112 2 H 0.153773 3 H 0.148844 4 C -0.112719 5 H 0.141235 6 C -0.112730 7 H 0.141224 8 C -0.331126 9 H 0.153774 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028495 4 C 0.028517 6 C 0.028494 8 C -0.028515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1423 Z= 0.0000 Tot= 0.1423 N-N= 7.061201107001D+01 E-N=-1.143444799115D+02 KE=-1.311232466150D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034329 -1.013637 2 O -0.941990 -0.919919 3 O -0.802829 -0.789252 4 O -0.683093 -0.673551 5 O -0.614250 -0.577741 6 O -0.544831 -0.475404 7 O -0.536660 -0.498265 8 O -0.471814 -0.460822 9 O -0.434992 -0.423358 10 O -0.413387 -0.383802 11 O -0.358981 -0.340413 12 V 0.019418 -0.241464 13 V 0.063632 -0.213445 14 V 0.159986 -0.164499 15 V 0.195726 -0.190175 16 V 0.210837 -0.215783 17 V 0.214477 -0.145145 18 V 0.217528 -0.160814 19 V 0.232866 -0.178399 20 V 0.233332 -0.205575 21 V 0.235885 -0.192278 22 V 0.242633 -0.194992 Total kinetic energy from orbitals=-1.311232466150D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|EM2815|06-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.9026709631,1.7121271561,1.8879902 325|H,-0.7660755698,0.8091177934,2.4665850532|H,-1.9376721157,1.920210 094,1.6594741527|C,0.1036914817,2.4968444831,1.5013889835|H,-0.0724154 684,3.4086369759,0.9232771778|C,1.5176692278,2.240605043,1.8147079873| H,2.0766499451,3.1245544107,2.1348098052|C,2.1024053364,1.0466641456,1 .712210241|H,1.5832828327,0.1542634622,1.3912764036|H,3.1454269731,0.8 76732696,1.935541323||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=3.052e-009|RMSF=2.760e-005|Dipole=0.011556,0.0542417,-0.0077955|P G=C01 [X(C4H6)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 15:00:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9026709631,1.7121271561,1.8879902325 H,0,-0.7660755698,0.8091177934,2.4665850532 H,0,-1.9376721157,1.920210094,1.6594741527 C,0,0.1036914817,2.4968444831,1.5013889835 H,0,-0.0724154684,3.4086369759,0.9232771778 C,0,1.5176692278,2.240605043,1.8147079873 H,0,2.0766499451,3.1245544107,2.1348098052 C,0,2.1024053364,1.0466641456,1.712210241 H,0,1.5832828327,0.1542634622,1.3912764036 H,0,3.1454269731,0.876732696,1.935541323 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) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2774 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4596 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2617 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4838 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1449 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.367 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3857 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1407 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4691 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4599 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2611 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2777 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4783 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2823 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0685 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2645 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2748 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.4838 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 42.9725 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2689 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.2718 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2869 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4617 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.097 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 -0.902671 1.712127 1.887990 2 1 0 -0.766076 0.809118 2.466585 3 1 0 -1.937672 1.920210 1.659474 4 6 0 0.103691 2.496844 1.501389 5 1 0 -0.072415 3.408637 0.923277 6 6 0 1.517669 2.240605 1.814708 7 1 0 2.076650 3.124554 2.134810 8 6 0 2.102405 1.046664 1.712210 9 1 0 1.583283 0.154263 1.391276 10 1 0 3.145427 0.876733 1.935541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080160 1.805157 0.000000 4 C 1.333419 2.129911 2.127126 0.000000 5 H 2.120882 3.101687 2.497315 1.093889 0.000000 6 C 2.478448 2.773011 3.473634 1.470769 2.165021 7 H 3.306391 3.681360 4.217958 2.165134 2.483344 8 C 3.082892 2.975515 4.133774 2.478372 3.306233 9 H 2.975505 2.665447 3.948116 2.772905 3.681210 10 H 4.133672 3.947965 5.196437 3.473529 4.217787 6 7 8 9 10 6 C 0.000000 7 H 1.093751 0.000000 8 C 1.333386 2.120585 0.000000 9 H 2.129887 3.101432 1.081141 0.000000 10 H 2.127050 2.496937 1.080115 1.805126 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 1.538088 -0.477997 -0.102095 2 1 0 1.212410 -1.404896 -0.553370 3 1 0 2.595669 -0.458233 0.116718 4 6 0 0.719493 0.543459 0.151944 5 1 0 1.085640 1.470644 0.602339 6 6 0 -0.719533 0.543454 -0.151972 7 1 0 -1.085986 1.470412 -0.602251 8 6 0 -1.538032 -0.478022 0.102119 9 1 0 -1.212315 -1.404827 0.553570 10 1 0 -2.595510 -0.458459 -0.116982 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5072624 5.5967190 4.6177132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906566002522 -0.903283915549 -0.192931665644 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 2.291122468330 -2.654868175719 -1.045717132877 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 4.905102962641 -0.865934749452 0.220564270378 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 1.359644154876 1.026988197794 0.287132204869 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 2.051561714371 2.779114823471 1.138255984550 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 -1.359720732828 1.026978886888 -0.287185742255 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 H7 Shell 7 S 6 bf 16 - 16 -2.052216292277 2.778676746931 -1.138089741849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.906460014160 -0.903331343041 0.192977591023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.290943755156 -2.654737351178 1.046096508752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.904803560368 -0.866362250594 -0.221064216917 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 70.6120110700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Reactant Diene PM6 Minimum.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=887893. 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) = 0.464522831634E-01 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.73D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.86D-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 -- -1.03433 -0.94199 -0.80283 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41339 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06363 0.15999 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23287 0.23333 0.23588 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03433 -0.94199 -0.80283 -0.68309 -0.61425 1 1 C 1S 0.36774 0.47767 0.37305 -0.22779 -0.04138 2 1PX -0.11684 -0.02855 0.10594 -0.12954 -0.34817 3 1PY 0.10337 0.09712 -0.13110 0.29634 -0.14098 4 1PZ 0.02199 0.02760 -0.01881 0.11743 -0.09443 5 2 H 1S 0.14537 0.17418 0.22756 -0.26513 0.14758 6 3 H 1S 0.12210 0.21096 0.22880 -0.17476 -0.25329 7 4 C 1S 0.50828 0.32419 -0.28409 0.30966 0.00215 8 1PX -0.05429 0.22626 0.23238 0.14595 -0.29129 9 1PY -0.08930 -0.10321 -0.23137 0.13391 -0.30501 10 1PZ -0.03963 -0.01369 -0.01213 0.12931 -0.11767 11 5 H 1S 0.18126 0.13802 -0.19877 0.27745 -0.26569 12 6 C 1S 0.50845 -0.32395 -0.28410 -0.30961 0.00232 13 1PX 0.05418 0.22630 -0.23237 0.14615 0.29122 14 1PY -0.08934 0.10315 -0.23139 -0.13401 -0.30502 15 1PZ 0.03964 -0.01366 0.01213 0.12937 0.11768 16 7 H 1S 0.18136 -0.13800 -0.19876 -0.27757 -0.26564 17 8 C 1S 0.36795 -0.47748 0.37309 0.22778 -0.04142 18 1PX 0.11686 -0.02848 -0.10596 -0.12939 0.34834 19 1PY 0.10344 -0.09709 -0.13114 -0.29640 -0.14075 20 1PZ -0.02201 0.02761 0.01881 0.11747 0.09444 21 9 H 1S 0.14544 -0.17408 0.22758 0.26518 0.14748 22 10 H 1S 0.12220 -0.21091 0.22884 0.17468 -0.25341 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47181 -0.43499 -0.41339 1 1 C 1S -0.01894 -0.01260 -0.01537 -0.00806 0.04584 2 1PX -0.15646 0.44848 -0.19223 0.31109 -0.14235 3 1PY 0.40297 -0.07102 -0.38447 0.11584 -0.06647 4 1PZ 0.16528 0.15120 -0.08549 0.12658 0.42754 5 2 H 1S -0.27099 -0.09280 0.31046 -0.21701 -0.04680 6 3 H 1S -0.09540 0.32547 -0.17128 0.27261 -0.01810 7 4 C 1S 0.00869 -0.05357 0.08174 0.05075 -0.02546 8 1PX 0.31051 -0.04363 -0.06023 -0.40072 -0.08579 9 1PY -0.30649 0.24135 0.20682 -0.14818 -0.32673 10 1PZ -0.00036 0.24758 0.25012 -0.11141 0.38986 11 5 H 1S -0.11304 0.17835 0.25740 -0.23385 -0.14568 12 6 C 1S 0.00860 0.05356 -0.08175 0.05076 0.02553 13 1PX -0.31042 -0.04406 -0.06022 0.40087 -0.08511 14 1PY -0.30620 -0.24165 -0.20687 -0.14866 0.32649 15 1PZ 0.00006 0.24760 0.25008 0.11071 0.39012 16 7 H 1S -0.11277 -0.17844 -0.25740 -0.23404 0.14527 17 8 C 1S -0.01895 0.01262 0.01538 -0.00799 -0.04583 18 1PX 0.15592 0.44853 -0.19228 -0.31082 -0.14295 19 1PY 0.40282 0.07163 0.38449 0.11567 0.06673 20 1PZ -0.16546 0.15107 -0.08568 -0.12737 0.42739 21 9 H 1S -0.27105 0.09244 -0.31053 -0.21708 0.04644 22 10 H 1S -0.09502 -0.32550 0.17132 0.27256 0.01853 11 12 13 14 15 O V V V V Eigenvalues -- -0.35898 0.01942 0.06363 0.15999 0.19573 1 1 C 1S -0.02264 -0.02392 0.03299 0.00372 -0.08182 2 1PX -0.07035 -0.07655 -0.10610 0.13610 0.01749 3 1PY -0.23427 -0.23081 -0.13174 0.00095 -0.29749 4 1PZ 0.49410 0.48085 0.41004 0.03058 -0.09015 5 2 H 1S 0.00847 -0.00155 0.00263 0.09536 -0.25143 6 3 H 1S 0.01042 0.00729 -0.01036 -0.21668 0.08771 7 4 C 1S 0.00543 0.00905 -0.00685 -0.27184 -0.03628 8 1PX -0.07220 0.08594 0.09138 0.57618 0.04517 9 1PY -0.11052 0.16844 0.21588 0.02106 -0.35081 10 1PZ 0.41749 -0.41354 -0.49337 0.12120 -0.20105 11 5 H 1S 0.06039 0.04685 -0.06010 -0.05928 0.39858 12 6 C 1S 0.00547 -0.00903 -0.00682 0.27191 -0.03581 13 1PX 0.07219 0.08594 -0.09132 0.57618 -0.04492 14 1PY -0.11046 -0.16842 0.21588 -0.02086 -0.35063 15 1PZ -0.41743 -0.41352 0.49341 0.12102 0.20101 16 7 H 1S 0.06042 -0.04689 -0.06006 0.05905 0.39813 17 8 C 1S -0.02268 0.02396 0.03297 -0.00367 -0.08196 18 1PX 0.07049 -0.07666 0.10622 0.13607 -0.01749 19 1PY -0.23436 0.23086 -0.13180 -0.00082 -0.29753 20 1PZ -0.49396 0.48077 -0.41002 0.03065 0.09024 21 9 H 1S 0.00852 0.00157 0.00260 -0.09529 -0.25138 22 10 H 1S 0.01040 -0.00734 -0.01030 0.21662 0.08784 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21448 0.21753 0.23287 0.23333 1 1 C 1S 0.08000 -0.19053 0.09179 -0.18374 0.40461 2 1PX -0.08072 0.22690 -0.44209 -0.37268 0.11333 3 1PY -0.18161 -0.36175 0.12650 -0.08031 0.09030 4 1PZ -0.10732 -0.11596 -0.04459 -0.10464 0.05453 5 2 H 1S -0.30224 -0.13403 -0.13385 -0.08131 -0.15299 6 3 H 1S 0.04540 -0.02386 0.34984 0.46591 -0.38539 7 4 C 1S -0.24622 0.39100 -0.26545 -0.03911 -0.23216 8 1PX 0.04739 0.15217 -0.17570 0.22582 -0.20131 9 1PY -0.29819 -0.22590 0.14666 0.11975 0.04140 10 1PZ -0.07847 -0.03280 0.04450 0.08827 -0.00706 11 5 H 1S 0.43743 -0.15014 0.10793 -0.15243 0.18053 12 6 C 1S 0.24531 -0.38998 -0.26721 0.04683 -0.23125 13 1PX 0.04803 0.15143 0.17608 0.21908 0.20846 14 1PY 0.29876 0.22535 0.14670 -0.12073 0.03758 15 1PZ -0.07864 -0.03265 -0.04446 0.08783 0.00987 16 7 H 1S -0.43715 0.14976 0.10940 0.14612 0.18569 17 8 C 1S -0.07951 0.19000 0.09268 0.17119 0.41049 18 1PX -0.07974 0.22565 0.44297 -0.36872 -0.12487 19 1PY 0.18240 0.36105 0.12714 0.07664 0.09284 20 1PZ -0.10747 -0.11598 0.04461 -0.10263 -0.05787 21 9 H 1S 0.30225 0.13426 -0.13434 0.08521 -0.15053 22 10 H 1S -0.04488 0.02312 0.34998 -0.45346 -0.39996 21 22 V V Eigenvalues -- 0.23588 0.24263 1 1 C 1S -0.20144 0.37797 2 1PX 0.07841 -0.06702 3 1PY 0.30213 -0.14891 4 1PZ 0.14586 -0.06855 5 2 H 1S 0.42493 -0.40836 6 3 H 1S 0.02457 -0.16853 7 4 C 1S -0.17932 0.01310 8 1PX -0.11237 -0.02090 9 1PY -0.15704 0.28343 10 1PZ -0.10913 0.08039 11 5 H 1S 0.27953 -0.20721 12 6 C 1S -0.17950 -0.01337 13 1PX 0.11297 -0.02070 14 1PY -0.15716 -0.28354 15 1PZ 0.10930 0.08049 16 7 H 1S 0.28002 0.20753 17 8 C 1S -0.20067 -0.37804 18 1PX -0.07898 -0.06697 19 1PY 0.30217 0.14914 20 1PZ -0.14603 -0.06865 21 9 H 1S 0.42465 0.40858 22 10 H 1S 0.02357 0.16862 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03932 1.09649 3 1PY -0.05135 0.04588 1.06593 4 1PZ -0.00985 0.02892 0.02950 1.04948 5 2 H 1S 0.55356 -0.27046 -0.68650 -0.34000 0.84623 6 3 H 1S 0.55678 0.79048 0.04334 0.17521 -0.00048 7 4 C 1S 0.32543 -0.32334 0.38983 0.09240 0.00428 8 1PX 0.30027 -0.11385 0.39558 -0.05576 -0.01144 9 1PY -0.39606 0.40468 -0.19192 -0.40166 0.01450 10 1PZ -0.09573 -0.05712 -0.39890 0.80026 0.00338 11 5 H 1S -0.00800 0.00464 -0.02171 -0.01314 0.08891 12 6 C 1S -0.00453 0.01841 0.00052 0.01512 -0.01916 13 1PX -0.01082 0.02879 -0.00665 -0.00265 -0.02848 14 1PY 0.00787 0.00178 -0.01066 0.03007 0.00012 15 1PZ -0.00457 0.02110 -0.01220 -0.01007 -0.00392 16 7 H 1S 0.03273 -0.04100 0.00373 0.07027 0.00639 17 8 C 1S -0.01064 0.01277 0.01816 -0.03160 0.00229 18 1PX -0.01278 0.00766 -0.00473 0.00018 0.00959 19 1PY 0.01815 0.00471 0.04749 -0.09509 -0.00111 20 1PZ 0.03158 0.00015 0.09506 -0.13968 -0.00728 21 9 H 1S 0.00229 -0.00959 -0.00111 0.00728 0.01509 22 10 H 1S 0.00388 -0.00206 -0.00699 0.00999 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10587 8 1PX 0.00120 0.01174 0.97877 9 1PY 0.00993 0.05841 0.02670 1.03801 10 1PZ 0.00280 0.02505 0.00893 0.03110 0.99007 11 5 H 1S -0.02233 0.56272 0.27309 0.68051 0.32706 12 6 C 1S 0.05262 0.26147 -0.46091 -0.02298 -0.10637 13 1PX 0.07810 0.46089 -0.63724 -0.02241 -0.18271 14 1PY -0.00600 -0.02294 0.02234 0.09252 0.01953 15 1PZ 0.01766 0.10637 -0.18273 -0.01955 0.18137 16 7 H 1S -0.01136 -0.02065 0.02969 0.01338 -0.01621 17 8 C 1S 0.00388 -0.00452 0.01081 0.00787 0.00457 18 1PX 0.00207 -0.01840 0.02878 -0.00177 0.02110 19 1PY -0.00699 0.00052 0.00665 -0.01066 0.01219 20 1PZ -0.00998 -0.01512 -0.00264 -0.03007 -0.01008 21 9 H 1S -0.00279 -0.01916 0.02848 0.00012 0.00392 22 10 H 1S 0.00860 0.05262 -0.07810 -0.00601 -0.01766 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02064 1.10585 13 1PX -0.02968 -0.01170 0.97879 14 1PY 0.01338 0.05841 -0.02669 1.03801 15 1PZ 0.01622 -0.02507 0.00893 -0.03110 0.99008 16 7 H 1S -0.00243 0.56276 -0.27320 0.68044 -0.32705 17 8 C 1S 0.03272 0.32541 -0.30024 -0.39609 0.09580 18 1PX 0.04101 0.32330 -0.11377 -0.40475 -0.05727 19 1PY 0.00373 0.38980 -0.39557 -0.19195 0.39902 20 1PZ -0.07026 -0.09243 -0.05575 0.40167 0.80018 21 9 H 1S 0.00639 0.00429 0.01143 0.01451 -0.00338 22 10 H 1S -0.01136 -0.01423 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00798 1.11920 18 1PX -0.00464 -0.03931 1.09650 19 1PY -0.02167 -0.05135 -0.04587 1.06594 20 1PZ 0.01314 0.00987 0.02892 -0.02951 1.04949 21 9 H 1S 0.08891 0.55355 0.27049 -0.68644 0.34012 22 10 H 1S -0.02232 0.55679 -0.79045 0.04321 -0.17536 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09649 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04948 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03801 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99007 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97879 14 1PY 0.00000 0.00000 0.00000 1.03801 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09650 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04949 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84623 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09649 3 1PY 1.06593 4 1PZ 1.04948 5 2 H 1S 0.84623 6 3 H 1S 0.85116 7 4 C 1S 1.10587 8 1PX 0.97877 9 1PY 1.03801 10 1PZ 0.99007 11 5 H 1S 0.85876 12 6 C 1S 1.10585 13 1PX 0.97879 14 1PY 1.03801 15 1PZ 0.99008 16 7 H 1S 0.85878 17 8 C 1S 1.11920 18 1PX 1.09650 19 1PY 1.06594 20 1PZ 1.04949 21 9 H 1S 0.84623 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331112 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 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 H 0.858776 0.000000 0.000000 0.000000 8 C 0.000000 4.331126 0.000000 0.000000 9 H 0.000000 0.000000 0.846226 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331112 2 H 0.153773 3 H 0.148844 4 C -0.112719 5 H 0.141235 6 C -0.112730 7 H 0.141224 8 C -0.331126 9 H 0.153774 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028495 4 C 0.028517 6 C 0.028494 8 C -0.028515 APT charges: 1 1 C -0.427419 2 H 0.168108 3 H 0.195549 4 C -0.085371 5 H 0.149144 6 C -0.085410 7 H 0.149146 8 C -0.427420 9 H 0.168111 10 H 0.195544 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063762 4 C 0.063773 6 C 0.063736 8 C -0.063765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1423 Z= 0.0000 Tot= 0.1423 N-N= 7.061201107001D+01 E-N=-1.143444799110D+02 KE=-1.311232466167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034329 -1.013637 2 O -0.941990 -0.919919 3 O -0.802829 -0.789252 4 O -0.683093 -0.673551 5 O -0.614250 -0.577741 6 O -0.544831 -0.475404 7 O -0.536660 -0.498265 8 O -0.471814 -0.460822 9 O -0.434992 -0.423358 10 O -0.413387 -0.383802 11 O -0.358981 -0.340413 12 V 0.019418 -0.241464 13 V 0.063632 -0.213445 14 V 0.159986 -0.164499 15 V 0.195726 -0.190175 16 V 0.210837 -0.215783 17 V 0.214477 -0.145145 18 V 0.217528 -0.160814 19 V 0.232866 -0.178399 20 V 0.233332 -0.205575 21 V 0.235885 -0.192278 22 V 0.242633 -0.194992 Total kinetic energy from orbitals=-1.311232466167D+01 Exact polarizability: 50.198 -0.001 36.620 -3.195 0.000 11.211 Approx polarizability: 30.365 -0.001 29.184 -1.589 0.000 7.178 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8996 -3.8045 -0.2934 0.0867 0.1734 3.3309 Low frequencies --- 78.3485 281.9919 431.5657 Diagonal vibrational polarizability: 1.8272662 2.9843387 5.6200635 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 -- 78.3401 281.9918 431.5657 Red. masses -- 1.6799 2.2365 1.3829 Frc consts -- 0.0061 0.1048 0.1518 IR Inten -- 0.1995 0.7293 7.4177 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 -0.17 0.39 0.38 -0.11 0.22 0.27 0.06 -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 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.17 -0.17 -0.39 -0.38 -0.11 -0.22 0.27 -0.06 -0.29 10 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.6402 675.2976 915.4482 Red. masses -- 1.7114 1.3260 1.5076 Frc consts -- 0.3650 0.3563 0.7444 IR Inten -- 1.8360 0.5692 5.0006 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 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.4658 973.1385 1038.7237 Red. masses -- 1.1660 1.3854 1.5462 Frc consts -- 0.6012 0.7730 0.9829 IR Inten -- 29.0223 4.7746 38.7369 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 1 0.20 -0.19 -0.54 0.05 -0.26 -0.59 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1824 1046.8900 1136.9043 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8639 0.8640 1.2270 IR Inten -- 18.0374 134.8894 0.0677 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 -0.45 -0.13 -0.18 0.47 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 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.20 0.47 -0.13 0.17 0.45 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.44 -0.07 0.21 0.41 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.4149 1286.0629 1328.6690 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0678 1.3507 1.1310 IR Inten -- 0.3149 0.2107 10.9132 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 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 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 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5585 1778.5612 1789.5183 Red. masses -- 1.2725 8.4030 9.0924 Frc consts -- 1.3676 15.6611 17.1555 IR Inten -- 24.5128 2.3218 0.9380 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 0.26 0.33 -0.07 0.38 0.29 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.4944 2723.5494 2746.4279 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7139 4.7341 4.8127 IR Inten -- 34.1327 0.1049 73.8664 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 -0.40 -0.19 0.10 0.37 0.17 -0.06 -0.22 -0.10 3 1 -0.40 0.02 -0.07 0.40 -0.02 0.07 -0.30 0.01 -0.06 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.14 0.34 0.17 -0.11 -0.28 -0.14 -0.20 -0.52 -0.25 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.12 -0.32 0.15 0.12 -0.30 0.15 -0.19 0.49 -0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.10 0.37 -0.17 -0.11 0.40 -0.19 -0.05 0.21 -0.10 10 1 -0.37 -0.02 -0.07 -0.44 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.5090 2784.5293 2790.5711 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8451 4.8195 4.8379 IR Inten -- 128.2643 140.7736 74.8323 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 0.49 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 1 -0.21 0.54 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.01 0.03 0.03 -0.01 0.03 0.04 -0.01 9 1 -0.05 0.21 -0.10 0.15 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.25 -0.01 -0.05 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.91311 322.46414 390.83008 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00001 Z -0.00661 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03218 0.26860 0.22162 Rotational constants (GHZ): 21.50726 5.59672 4.61771 Zero-point vibrational energy 206191.1 (Joules/Mol) 49.28085 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.71 405.72 620.93 865.63 971.60 (Kelvin) 1317.12 1345.92 1400.13 1494.49 1503.78 1506.24 1635.75 1812.01 1850.36 1911.66 1943.15 2558.95 2574.71 3915.62 3918.58 3951.49 3960.24 4006.31 4015.00 Zero-point correction= 0.078534 (Hartree/Particle) Thermal correction to Energy= 0.083450 Thermal correction to Enthalpy= 0.084394 Thermal correction to Gibbs Free Energy= 0.051321 Sum of electronic and zero-point Energies= 0.124986 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.166 69.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.588 10.205 7.851 Vibration 1 0.600 1.964 3.932 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.401 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.247880D-23 -23.605759 -54.354268 Total V=0 0.329086D+13 12.517310 28.822171 Vib (Bot) 0.431155D-35 -35.365367 -81.431766 Vib (Bot) 1 0.262951D+01 0.419875 0.966797 Vib (Bot) 2 0.681081D+00 -0.166801 -0.384074 Vib (Bot) 3 0.403243D+00 -0.394433 -0.908216 Vib (Bot) 4 0.247769D+00 -0.605953 -1.395258 Vib (V=0) 0.572403D+01 0.757702 1.744673 Vib (V=0) 1 0.317663D+01 0.501966 1.155819 Vib (V=0) 2 0.134491D+01 0.128693 0.296326 Vib (V=0) 3 0.114234D+01 0.057797 0.133082 Vib (V=0) 4 0.105802D+01 0.024495 0.056402 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368126D+05 4.565996 10.513594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035383 0.000011712 0.000002778 2 1 -0.000005499 0.000002192 0.000008336 3 1 0.000023787 -0.000005484 -0.000004618 4 6 0.000009673 0.000060088 -0.000058644 5 1 -0.000008300 -0.000046952 0.000047909 6 6 -0.000019676 0.000037057 0.000021338 7 1 -0.000009573 0.000016991 -0.000006490 8 6 0.000035354 -0.000070815 -0.000001741 9 1 0.000005578 -0.000005336 -0.000005175 10 1 0.000004040 0.000000546 -0.000003694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070815 RMS 0.000027600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088236 RMS 0.000022978 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02714 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10953 0.11245 0.13360 0.14032 Eigenvalues --- 0.26893 0.26927 0.27509 0.27644 0.28095 Eigenvalues --- 0.28163 0.42691 0.77728 0.78894 Angle between quadratic step and forces= 77.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084340 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 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 2.04121 -0.00002 0.00000 -0.00008 -0.00008 2.04113 R3 2.51980 0.00001 0.00000 0.00002 0.00002 2.51982 R4 2.06715 -0.00006 0.00000 -0.00023 -0.00023 2.06692 R5 2.77935 0.00002 0.00000 0.00003 0.00003 2.77938 R6 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R7 2.51973 0.00009 0.00000 0.00008 0.00008 2.51982 R8 2.04306 0.00000 0.00000 -0.00001 -0.00001 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.97706 0.00000 0.00000 0.00001 0.00001 1.97708 A2 2.15478 0.00001 0.00000 0.00005 0.00005 2.15483 A3 2.15132 -0.00001 0.00000 -0.00006 -0.00006 2.15126 A4 2.12029 -0.00003 0.00000 -0.00016 -0.00016 2.12013 A5 2.16674 0.00002 0.00000 0.00006 0.00006 2.16680 A6 1.99608 0.00001 0.00000 0.00009 0.00009 1.99617 A7 1.99641 -0.00003 0.00000 -0.00023 -0.00023 1.99617 A8 2.16666 0.00003 0.00000 0.00013 0.00013 2.16680 A9 2.12004 0.00000 0.00000 0.00010 0.00010 2.12013 A10 2.15478 0.00001 0.00000 0.00004 0.00004 2.15483 A11 2.15131 0.00000 0.00000 -0.00005 -0.00005 2.15126 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -3.13249 0.00001 0.00000 0.00046 0.00046 -3.13203 D2 -0.00493 0.00000 0.00000 0.00009 0.00009 -0.00484 D3 0.00119 0.00001 0.00000 0.00054 0.00054 0.00174 D4 3.12876 0.00000 0.00000 0.00018 0.00018 3.12893 D5 -2.37844 0.00000 0.00000 0.00134 0.00134 -2.37710 D6 0.77639 0.00001 0.00000 0.00158 0.00158 0.77797 D7 0.75001 -0.00001 0.00000 0.00100 0.00100 0.75101 D8 -2.37834 0.00000 0.00000 0.00124 0.00124 -2.37710 D9 -0.00474 0.00000 0.00000 -0.00010 -0.00010 -0.00484 D10 3.12915 -0.00001 0.00000 -0.00022 -0.00022 3.12893 D11 -3.13220 0.00001 0.00000 0.00016 0.00016 -3.13203 D12 0.00169 0.00000 0.00000 0.00004 0.00004 0.00174 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-3.897923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|EM2815|06-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.9026709631,1.7121271561,1.8879902325|H,-0.766 0755698,0.8091177934,2.4665850532|H,-1.9376721157,1.920210094,1.659474 1527|C,0.1036914817,2.4968444831,1.5013889835|H,-0.0724154684,3.408636 9759,0.9232771778|C,1.5176692278,2.240605043,1.8147079873|H,2.07664994 51,3.1245544107,2.1348098052|C,2.1024053364,1.0466641456,1.712210241|H ,1.5832828327,0.1542634622,1.3912764036|H,3.1454269731,0.876732696,1.9 35541323||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=3.535e- 010|RMSF=2.760e-005|ZeroPoint=0.078534|Thermal=0.0834497|Dipole=0.0115 56,0.0542417,-0.0077955|DipoleDeriv=-0.5102955,0.0417672,-0.008972,-0. 0223359,-0.3604014,-0.0068732,0.0219833,-0.0015106,-0.4115608,0.091786 4,-0.0135413,0.0121478,0.0825482,0.2017715,-0.0278998,-0.0632152,-0.01 55072,0.2107667,0.2901259,0.0016659,-0.0116604,-0.0583224,0.1369958,0. 0293204,0.0406184,0.0291992,0.1595257,0.0546436,-0.0348961,0.0095867,- 0.0557848,-0.1811001,0.0213858,0.0107467,-0.008594,-0.1296551,0.056719 7,-0.0282328,0.0007375,0.0086436,0.2097857,-0.0306835,-0.0153254,-0.05 93976,0.1809256,0.0501963,-0.06619,0.0079972,-0.0440207,-0.1766347,-0. 007689,0.0154012,0.020488,-0.1297905,0.0901034,0.0864182,-0.0053056,0. 0482513,0.1991512,0.0196525,0.0020188,0.0502221,0.1581827,-0.4922621,0 .0151168,-0.0050725,0.0847593,-0.3806612,-0.0037055,0.0026567,-0.01734 58,-0.4093363,0.0828485,0.0726175,0.0104403,-0.0407521,0.2247472,0.018 8931,-0.0346752,0.03219,0.1967378,0.2861082,-0.0747246,-0.0098994,-0.0 02984,0.1263246,-0.0123983,0.0198005,-0.0297436,0.1741998|Polar=49.475 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00000055,0.00000369|||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 15:01:29 2018.