Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.62646 -0.90113 -1.52374 H -4.23515 0.07069 -1.74133 H -4.35398 -1.73503 -2.13632 C -7.49879 -1.07942 -1.64858 H -8.55073 -1.27508 -1.64276 H -7.07276 -0.47727 -2.42371 C -6.70418 -1.59164 -0.6776 H -7.05442 -2.40048 -0.07097 C -5.46599 -1.07942 -0.47494 H -5.15122 -0.81577 0.51314 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(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.3552 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,9) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,7) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,7) 119.8865 estimate D2E/DX2 ! ! A7 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A8 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,9,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A12 A(7,9,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,9,7) 121.8889 estimate D2E/DX2 ! ! D2 D(2,1,9,10) -58.1111 estimate D2E/DX2 ! ! D3 D(3,1,9,7) -58.1111 estimate D2E/DX2 ! ! D4 D(3,1,9,10) 121.8889 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 17.1955 estimate D2E/DX2 ! ! D6 D(5,4,7,9) -162.8045 estimate D2E/DX2 ! ! D7 D(6,4,7,8) -162.8045 estimate D2E/DX2 ! ! D8 D(6,4,7,9) 17.1955 estimate D2E/DX2 ! ! D9 D(4,7,9,1) -49.1066 estimate D2E/DX2 ! ! D10 D(4,7,9,10) 130.8934 estimate D2E/DX2 ! ! D11 D(8,7,9,1) 130.8934 estimate D2E/DX2 ! ! D12 D(8,7,9,10) -49.1066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.626459 -0.901126 -1.523739 2 1 0 -4.235148 0.070691 -1.741333 3 1 0 -4.353984 -1.735031 -2.136323 4 6 0 -7.498787 -1.079422 -1.648582 5 1 0 -8.550730 -1.275084 -1.642758 6 1 0 -7.072763 -0.477272 -2.423707 7 6 0 -6.704184 -1.591640 -0.677600 8 1 0 -7.054424 -2.400484 -0.070967 9 6 0 -5.465987 -1.079422 -0.474944 10 1 0 -5.151218 -0.815774 0.513140 --------------------------------------------------------------------- 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 2.880563 3.461605 3.249231 0.000000 5 H 3.943845 4.521623 4.250627 1.070000 0.000000 6 H 2.640833 2.969504 3.009369 1.070000 1.852234 7 C 2.347275 3.160856 2.769815 1.355200 2.107479 8 H 3.202129 4.104284 3.464231 2.105120 2.444582 9 C 1.355200 2.107479 2.103938 2.347275 3.304195 10 H 2.105120 2.589914 2.915522 3.202129 4.051609 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 3.038826 1.070000 0.000000 9 C 2.596534 1.355200 2.105120 0.000000 10 H 3.525902 2.105120 2.544538 1.070000 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 1.448764 -0.456303 0.122923 2 1 0 1.964625 -0.993830 -0.645095 3 1 0 1.573659 -0.738843 1.147361 4 6 0 -1.422429 -0.538986 -0.094016 5 1 0 -2.490293 -0.475693 -0.070372 6 1 0 -0.948478 -1.470778 -0.322130 7 6 0 -0.668152 0.556952 0.163962 8 1 0 -1.103697 1.403171 0.652954 9 6 0 0.637761 0.581117 -0.197389 10 1 0 1.028518 1.419294 -0.735598 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7317716 6.3606041 5.1961814 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.737766690635 -0.862288011858 0.232291383702 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 3.712604027898 -1.878066028059 -1.219052585321 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 2.973784468639 -1.396211265280 2.168197821600 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 -2.688000859628 -1.018536796510 -0.177664297581 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 -4.705972596997 -0.898929611034 -0.132983367022 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.792363423877 -2.779366779631 -0.608736778948 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 C7 Shell 7 SP 6 bf 13 - 16 -1.262623873157 1.052486408431 0.309842996079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.085684307716 2.651609612341 1.233903975518 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 C9 Shell 9 SP 6 bf 18 - 21 1.205193764669 1.098152824214 -0.373011809358 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 H10 Shell 10 S 6 bf 22 - 22 1.943617496941 2.682077525992 -1.390078702878 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 71.7954435165 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) = 0.105135440130 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0080 ********************************************************************** 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 -- -1.07197 -0.93434 -0.81280 -0.68447 -0.61359 Alpha occ. eigenvalues -- -0.55547 -0.53587 -0.48739 -0.47333 -0.38426 Alpha occ. eigenvalues -- -0.32279 Alpha virt. eigenvalues -- -0.00362 0.05051 0.18006 0.19425 0.21336 Alpha virt. eigenvalues -- 0.22013 0.22274 0.23368 0.23573 0.23971 Alpha virt. eigenvalues -- 0.24233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07197 -0.93434 -0.81280 -0.68447 -0.61359 1 1 C 1S 0.32657 -0.47355 0.40295 0.24484 -0.05376 2 1PX -0.12079 0.02557 0.07844 0.13514 -0.20868 3 1PY 0.10345 -0.09246 -0.11057 -0.23149 -0.02506 4 1PZ -0.02466 0.03399 0.00956 0.16617 0.15862 5 2 H 1S 0.11091 -0.20474 0.24033 0.16357 -0.16133 6 3 H 1S 0.12430 -0.19060 0.22010 0.26540 0.05543 7 4 C 1S 0.34567 0.47589 0.39595 -0.22289 -0.05368 8 1PX 0.11918 0.00541 -0.07894 0.06657 0.41521 9 1PY 0.11038 0.09768 -0.12661 0.28364 -0.12487 10 1PZ 0.02019 0.02574 -0.01057 0.11792 -0.03229 11 5 H 1S 0.11099 0.22281 0.22875 -0.14423 -0.30245 12 6 H 1S 0.14447 0.17041 0.23801 -0.25269 0.15773 13 7 C 1S 0.53116 0.29864 -0.26529 0.30036 0.01549 14 1PX 0.09763 -0.24403 -0.21575 -0.17782 0.30756 15 1PY -0.08514 -0.10659 -0.25483 0.14608 -0.32005 16 1PZ -0.05092 -0.00531 0.00034 0.17633 -0.09296 17 8 H 1S 0.18406 0.14347 -0.18304 0.30804 -0.27310 18 9 C 1S 0.52170 -0.32433 -0.24736 -0.30128 -0.04600 19 1PX -0.09957 -0.23264 0.23996 -0.12900 -0.29290 20 1PY -0.08229 0.09121 -0.24656 -0.11966 -0.29396 21 1PZ 0.05649 -0.01100 0.00752 0.18876 0.19719 22 10 H 1S 0.18111 -0.15262 -0.17278 -0.28941 -0.31099 6 7 8 9 10 O O O O O Eigenvalues -- -0.55547 -0.53587 -0.48739 -0.47333 -0.38426 1 1 C 1S -0.00117 -0.02639 -0.01249 -0.01284 -0.05643 2 1PX -0.11254 -0.31279 0.11368 0.06327 0.26965 3 1PY 0.14025 0.43878 -0.09824 0.16847 -0.02534 4 1PZ 0.53672 -0.02646 0.43567 0.11215 -0.07841 5 2 H 1S -0.34181 -0.27100 -0.15499 -0.10305 0.14997 6 3 H 1S 0.30782 -0.14968 0.33142 0.04480 -0.07394 7 4 C 1S 0.04778 -0.02337 0.03601 0.02847 0.03918 8 1PX -0.30373 -0.08082 0.08532 0.49173 -0.02670 9 1PY -0.26579 0.35010 0.37369 -0.20923 -0.02028 10 1PZ 0.01443 0.17350 -0.02072 0.08618 0.56976 11 5 H 1S 0.23270 0.05515 -0.03621 -0.37014 0.06605 12 6 H 1S 0.09244 -0.28086 -0.20123 0.29880 -0.09809 13 7 C 1S -0.07184 -0.01936 -0.03577 0.01511 0.00414 14 1PX 0.16492 -0.23566 -0.12268 -0.30691 0.25486 15 1PY 0.23169 -0.21427 -0.30489 0.01931 -0.35123 16 1PZ 0.19474 0.11628 -0.28564 0.26309 0.44829 17 8 H 1S 0.10407 -0.02931 -0.27063 0.21748 -0.18141 18 9 C 1S 0.04657 0.05675 0.02399 -0.05771 0.03802 19 1PX 0.00114 0.32834 0.02821 0.37818 -0.04282 20 1PY 0.08513 -0.33530 0.30004 0.16979 0.24998 21 1PZ 0.30678 0.12819 -0.17936 -0.02421 0.23263 22 10 H 1S -0.04005 -0.12099 0.27470 0.18728 0.07741 11 12 13 14 15 O V V V V Eigenvalues -- -0.32279 -0.00362 0.05051 0.18006 0.19425 1 1 C 1S 0.01139 0.02502 -0.04987 -0.06758 0.11095 2 1PX 0.51336 0.42067 0.28547 0.10115 -0.19215 3 1PY 0.42677 0.40557 0.14684 -0.24725 0.25780 4 1PZ -0.02593 0.09766 0.06417 -0.01145 -0.14886 5 2 H 1S 0.09748 -0.08233 -0.06150 -0.16000 0.02490 6 3 H 1S -0.11033 0.07475 0.06973 -0.01220 0.16876 7 4 C 1S 0.04661 -0.03108 -0.03201 0.07558 0.14781 8 1PX 0.04674 -0.01807 -0.03653 0.24934 0.16253 9 1PY 0.11398 -0.18470 0.07387 0.14792 0.39801 10 1PZ -0.36572 0.46267 -0.49529 0.07759 0.04845 11 5 H 1S -0.02084 0.00361 0.04815 0.22438 0.02174 12 6 H 1S 0.00713 0.00995 -0.04067 -0.04298 0.19311 13 7 C 1S 0.05634 0.05165 0.03369 0.10028 -0.11300 14 1PX 0.05559 -0.00175 0.18897 0.56464 0.11217 15 1PY 0.02219 0.11955 -0.24248 0.13976 0.40361 16 1PZ -0.22797 -0.29336 0.54838 -0.13719 0.23573 17 8 H 1S -0.07889 0.02948 0.08461 0.12200 -0.30680 18 9 C 1S -0.03137 -0.00405 -0.00915 -0.13681 -0.05865 19 1PX 0.10086 -0.16753 -0.08573 0.56897 -0.13027 20 1PY 0.16914 -0.25128 -0.23291 -0.09997 0.31760 21 1PZ 0.50202 -0.41662 -0.39681 -0.09751 -0.21620 22 10 H 1S -0.15340 -0.13322 0.04390 -0.07842 -0.28338 16 17 18 19 20 V V V V V Eigenvalues -- 0.21336 0.22013 0.22274 0.23368 0.23573 1 1 C 1S 0.09120 0.19575 0.07216 -0.22912 -0.19200 2 1PX -0.28415 -0.08540 -0.10656 0.04019 -0.20146 3 1PY 0.27952 0.11345 0.17455 -0.04819 0.12075 4 1PZ -0.18095 -0.04387 0.27136 -0.02987 0.47884 5 2 H 1S 0.07989 -0.09408 0.26450 0.10181 0.58229 6 3 H 1S 0.21043 -0.07460 -0.25675 0.17213 -0.22859 7 4 C 1S -0.03509 -0.23155 -0.00526 -0.52844 -0.04297 8 1PX 0.09660 -0.08630 0.40383 0.21524 -0.23713 9 1PY -0.34541 -0.10196 0.11873 0.00103 0.04284 10 1PZ -0.08798 -0.02185 0.03449 -0.00643 0.01268 11 5 H 1S 0.15269 0.10726 0.36617 0.54730 -0.17448 12 6 H 1S -0.34812 0.12618 -0.07242 0.28900 0.15851 13 7 C 1S 0.10780 0.49231 -0.33161 0.09353 0.18666 14 1PX 0.10852 0.01529 0.06937 -0.24402 0.11985 15 1PY -0.30907 0.08822 0.07686 -0.10360 -0.06236 16 1PZ -0.12225 0.02972 -0.01802 0.00752 -0.02537 17 8 H 1S 0.24223 -0.43299 0.20863 -0.08800 -0.03021 18 9 C 1S -0.24693 -0.47112 -0.20124 0.25144 -0.01385 19 1PX 0.01355 0.03250 -0.27019 0.06917 0.22739 20 1PY 0.40146 -0.07423 -0.12872 0.01915 0.05654 21 1PZ -0.14365 0.02063 0.08577 0.01025 -0.18050 22 10 H 1S -0.17828 0.39764 0.35181 -0.19669 -0.17147 21 22 V V Eigenvalues -- 0.23971 0.24233 1 1 C 1S -0.21743 0.48071 2 1PX -0.06863 0.03464 3 1PY 0.15618 -0.06996 4 1PZ -0.25531 0.08822 5 2 H 1S 0.07791 -0.31758 6 3 H 1S 0.40326 -0.42459 7 4 C 1S -0.12391 -0.23491 8 1PX -0.24304 -0.14217 9 1PY 0.28645 0.16915 10 1PZ 0.09425 0.03301 11 5 H 1S -0.14340 0.02302 12 6 H 1S 0.40642 0.34751 13 7 C 1S -0.13590 -0.07063 14 1PX 0.19208 0.05817 15 1PY -0.17979 -0.25341 16 1PZ -0.14208 -0.06519 17 8 H 1S 0.31211 0.24170 18 9 C 1S -0.21617 -0.03174 19 1PX -0.03458 -0.06548 20 1PY -0.09187 0.26507 21 1PZ 0.11649 -0.10355 22 10 H 1S 0.25184 -0.16118 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12088 2 1PX 0.04229 1.09377 3 1PY -0.05740 0.01826 1.03739 4 1PZ 0.01837 -0.07202 -0.03701 1.10521 5 2 H 1S 0.56439 0.49114 -0.32234 -0.55093 0.84334 6 3 H 1S 0.56667 -0.00442 -0.29881 0.74540 -0.00461 7 4 C 1S -0.01310 0.04975 0.03505 0.01351 0.00034 8 1PX -0.00865 0.03794 0.02352 0.01147 -0.00117 9 1PY 0.01294 0.09263 0.09479 0.02555 -0.00792 10 1PZ -0.04202 -0.13367 -0.20285 -0.03330 0.02221 11 5 H 1S 0.00674 -0.02001 -0.01195 -0.00682 0.00804 12 6 H 1S 0.00727 -0.02161 -0.01443 -0.00414 0.00490 13 7 C 1S -0.00179 0.00220 -0.00363 -0.01368 0.04109 14 1PX -0.00362 -0.00824 -0.02537 -0.01615 0.06402 15 1PY 0.00394 -0.00343 -0.01303 -0.00826 0.00058 16 1PZ 0.00639 -0.04198 -0.00247 -0.01419 0.00691 17 8 H 1S 0.03818 -0.08653 -0.00512 -0.02832 -0.00298 18 9 C 1S 0.29876 -0.30319 0.37441 -0.11661 -0.00693 19 1PX 0.29638 0.06625 0.54236 -0.04737 -0.01779 20 1PY -0.38454 0.66498 -0.04964 0.23319 -0.01492 21 1PZ 0.10741 0.40350 0.55712 0.22019 -0.03219 22 10 H 1S -0.00212 0.02801 0.01035 0.02314 -0.01220 6 7 8 9 10 6 3 H 1S 0.84075 7 4 C 1S 0.00132 1.12789 8 1PX 0.00564 -0.03806 1.09610 9 1PY 0.00955 -0.06175 -0.04397 1.04767 10 1PZ -0.00306 -0.01178 -0.02456 0.04291 1.02534 11 5 H 1S -0.00233 0.56592 -0.80355 0.03913 0.05070 12 6 H 1S 0.00639 0.56372 0.35071 -0.69345 -0.21214 13 7 C 1S -0.01126 0.30371 0.28515 0.41355 0.07107 14 1PX -0.02467 -0.26376 -0.10685 -0.36278 0.05907 15 1PY 0.00281 -0.40703 -0.34585 -0.30213 -0.41658 16 1PZ -0.02386 -0.08715 -0.03831 -0.30495 0.82598 17 8 H 1S 0.00091 -0.00651 0.00009 -0.02179 0.00148 18 9 C 1S 0.00314 -0.00437 -0.01351 0.00340 0.01787 19 1PX 0.00768 0.00308 0.01014 -0.01136 0.02283 20 1PY 0.03273 0.01001 -0.01661 -0.03081 0.06144 21 1PZ 0.02786 0.00327 -0.02594 -0.02598 -0.01218 22 10 H 1S 0.07188 0.02956 0.02848 -0.00719 0.13311 11 12 13 14 15 11 5 H 1S 0.85374 12 6 H 1S -0.01346 0.84433 13 7 C 1S -0.01236 0.00307 1.08475 14 1PX -0.00233 0.00885 -0.03156 1.00374 15 1PY 0.01314 0.00963 0.05592 -0.03966 1.04821 16 1PZ -0.01005 0.01688 0.01952 -0.00620 0.02038 17 8 H 1S -0.01948 0.08217 0.55663 -0.35282 0.65432 18 9 C 1S 0.04810 -0.01512 0.29376 0.47980 0.00010 19 1PX -0.05672 0.01922 -0.45106 -0.54778 -0.01416 20 1PY 0.00310 -0.00415 0.02243 0.06204 0.11208 21 1PZ 0.03497 -0.01309 0.19050 0.34134 -0.02765 22 10 H 1S -0.00914 0.01077 -0.01078 -0.02010 0.01609 16 17 18 19 20 16 1PZ 0.99508 17 8 H 1S 0.31509 0.85758 18 9 C 1S -0.11190 -0.01152 1.08633 19 1PX 0.19704 0.01909 0.01846 0.97535 20 1PY 0.03983 0.00443 0.04917 -0.00324 1.01247 21 1PZ 0.24298 0.00276 -0.04603 -0.02894 -0.03958 22 10 H 1S -0.02396 0.00534 0.56606 0.24890 0.56921 21 22 21 1PZ 1.05465 22 10 H 1S -0.49188 0.84542 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12088 2 1PX 0.00000 1.09377 3 1PY 0.00000 0.00000 1.03739 4 1PZ 0.00000 0.00000 0.00000 1.10521 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84334 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.84075 7 4 C 1S 0.00000 1.12789 8 1PX 0.00000 0.00000 1.09610 9 1PY 0.00000 0.00000 0.00000 1.04767 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.85374 12 6 H 1S 0.00000 0.84433 13 7 C 1S 0.00000 0.00000 1.08475 14 1PX 0.00000 0.00000 0.00000 1.00374 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04821 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99508 17 8 H 1S 0.00000 0.85758 18 9 C 1S 0.00000 0.00000 1.08633 19 1PX 0.00000 0.00000 0.00000 0.97535 20 1PY 0.00000 0.00000 0.00000 0.00000 1.01247 21 1PZ 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 1PZ 1.05465 22 10 H 1S 0.00000 0.84542 Gross orbital populations: 1 1 1 C 1S 1.12088 2 1PX 1.09377 3 1PY 1.03739 4 1PZ 1.10521 5 2 H 1S 0.84334 6 3 H 1S 0.84075 7 4 C 1S 1.12789 8 1PX 1.09610 9 1PY 1.04767 10 1PZ 1.02534 11 5 H 1S 0.85374 12 6 H 1S 0.84433 13 7 C 1S 1.08475 14 1PX 1.00374 15 1PY 1.04821 16 1PZ 0.99508 17 8 H 1S 0.85758 18 9 C 1S 1.08633 19 1PX 0.97535 20 1PY 1.01247 21 1PZ 1.05465 22 10 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.357256 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843342 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.296995 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844331 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 4.131783 0.000000 0.000000 0.000000 8 H 0.000000 0.857582 0.000000 0.000000 9 C 0.000000 0.000000 4.128796 0.000000 10 H 0.000000 0.000000 0.000000 0.845425 Mulliken charges: 1 1 C -0.357256 2 H 0.156658 3 H 0.159254 4 C -0.296995 5 H 0.146255 6 H 0.155669 7 C -0.131783 8 H 0.142418 9 C -0.128796 10 H 0.154575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041343 4 C 0.004929 7 C 0.010635 9 C 0.025780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1624 Y= 0.1605 Z= 0.0202 Tot= 0.2292 N-N= 7.179544351646D+01 E-N=-1.164603040605D+02 KE=-1.316776477273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071966 -1.046049 2 O -0.934342 -0.914890 3 O -0.812796 -0.796240 4 O -0.684469 -0.676555 5 O -0.613590 -0.574423 6 O -0.555474 -0.520408 7 O -0.535871 -0.471722 8 O -0.487389 -0.460543 9 O -0.473325 -0.449397 10 O -0.384259 -0.359540 11 O -0.322792 -0.314116 12 V -0.003625 -0.260927 13 V 0.050515 -0.224529 14 V 0.180059 -0.127094 15 V 0.194252 -0.151844 16 V 0.213358 -0.154314 17 V 0.220134 -0.220647 18 V 0.222738 -0.183704 19 V 0.233677 -0.209197 20 V 0.235726 -0.178612 21 V 0.239715 -0.186854 22 V 0.242331 -0.198390 Total kinetic energy from orbitals=-1.316776477273D+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 0.007670950 0.004210090 0.003980936 2 1 0.022114565 -0.002470905 0.006694730 3 1 -0.011786608 0.004378672 -0.019149143 4 6 0.007077768 -0.011737519 0.013518388 5 1 -0.004046321 -0.001731343 -0.008118160 6 1 -0.005774740 0.009480334 -0.003845591 7 6 -0.092333547 -0.044550462 -0.022410387 8 1 -0.009552662 -0.006178500 0.014687928 9 6 0.090346164 0.028038478 0.002131549 10 1 -0.003715569 0.020561155 0.012509750 ------------------------------------------------------------------- Cartesian Forces: Max 0.092333547 RMS 0.027480226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117199748 RMS 0.022766339 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 --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.53930 RFO step: Lambda=-4.92617465D-02 EMin= 2.68137383D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14458907 RMS(Int)= 0.01976948 Iteration 2 RMS(Cart)= 0.02334162 RMS(Int)= 0.00055357 Iteration 3 RMS(Cart)= 0.00058164 RMS(Int)= 0.00003156 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00448 0.00000 0.01063 0.01063 2.03264 R2 2.02201 0.00455 0.00000 0.01079 0.01079 2.03280 R3 2.56096 0.01851 0.00000 0.03145 0.03145 2.59241 R4 2.02201 0.00425 0.00000 0.01008 0.01008 2.03209 R5 2.02201 0.00582 0.00000 0.01381 0.01381 2.03582 R6 2.56096 -0.00101 0.00000 -0.00172 -0.00172 2.55924 R7 2.02201 0.01612 0.00000 0.03825 0.03825 2.06026 R8 2.56096 0.11720 0.00000 0.19913 0.19913 2.76009 R9 2.02201 0.01553 0.00000 0.03683 0.03683 2.05883 A1 2.09241 -0.00916 0.00000 -0.04378 -0.04378 2.04863 A2 2.09836 0.00473 0.00000 0.02262 0.02262 2.12097 A3 2.09241 0.00443 0.00000 0.02116 0.02116 2.11358 A4 2.09241 -0.00951 0.00000 -0.04546 -0.04549 2.04693 A5 2.09836 0.00311 0.00000 0.01487 0.01485 2.11320 A6 2.09241 0.00640 0.00000 0.03059 0.03056 2.12298 A7 2.09440 -0.00579 0.00000 -0.02250 -0.02256 2.07184 A8 2.09440 0.00970 0.00000 0.03602 0.03596 2.13035 A9 2.09440 -0.00391 0.00000 -0.01352 -0.01358 2.08081 A10 2.09440 0.01761 0.00000 0.06542 0.06538 2.15978 A11 2.09440 -0.00704 0.00000 -0.02426 -0.02429 2.07010 A12 2.09440 -0.01058 0.00000 -0.04116 -0.04120 2.05320 D1 2.12736 0.01961 0.00000 0.25773 0.25776 2.38513 D2 -1.01423 0.01838 0.00000 0.24156 0.24153 -0.77271 D3 -1.01423 0.01939 0.00000 0.25492 0.25495 -0.75928 D4 2.12736 0.01816 0.00000 0.23875 0.23871 2.36608 D5 0.30012 -0.00543 0.00000 -0.07134 -0.07131 0.22880 D6 -2.84147 -0.00385 0.00000 -0.05067 -0.05069 -2.89217 D7 -2.84147 -0.00648 0.00000 -0.08517 -0.08514 -2.92662 D8 0.30012 -0.00491 0.00000 -0.06449 -0.06452 0.23560 D9 -0.85707 -0.00010 0.00000 -0.00134 -0.00133 -0.85840 D10 2.28452 0.00113 0.00000 0.01482 0.01476 2.29928 D11 2.28452 0.00147 0.00000 0.01933 0.01939 2.30391 D12 -0.85707 0.00270 0.00000 0.03550 0.03549 -0.82159 Item Value Threshold Converged? Maximum Force 0.117200 0.000450 NO RMS Force 0.022766 0.000300 NO Maximum Displacement 0.593334 0.001800 NO RMS Displacement 0.159303 0.001200 NO Predicted change in Energy=-3.266875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.515556 -0.879339 -1.514862 2 1 0 -3.921169 0.013198 -1.598843 3 1 0 -4.370669 -1.642040 -2.259473 4 6 0 -7.594016 -1.129568 -1.656249 5 1 0 -8.642769 -1.366980 -1.646263 6 1 0 -7.236679 -0.505290 -2.458233 7 6 0 -6.764478 -1.586867 -0.688342 8 1 0 -7.121231 -2.371255 -0.020444 9 6 0 -5.421681 -1.044626 -0.498212 10 1 0 -5.125437 -0.771798 0.514107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 H 1.075710 1.838015 0.000000 4 C 3.091847 3.846949 3.319108 0.000000 5 H 4.157998 4.919415 4.324642 1.075335 0.000000 6 H 2.904198 3.464100 3.089615 1.077308 1.838177 7 C 2.498276 3.387275 2.863883 1.354289 2.119891 8 H 3.353899 4.291545 3.620856 2.107409 2.442731 9 C 1.371845 2.140541 2.136252 2.463190 3.434726 10 H 2.121375 2.555589 3.003289 3.306407 4.170499 6 7 8 9 10 6 H 0.000000 7 C 2.127275 0.000000 8 H 3.072128 1.090241 0.000000 9 C 2.725212 1.460575 2.208320 0.000000 10 H 3.655568 2.190132 2.612891 1.089488 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 1.562110 -0.447931 0.116526 2 1 0 2.285432 -0.791391 -0.601674 3 1 0 1.552750 -0.929620 1.078316 4 6 0 -1.520545 -0.526158 -0.108509 5 1 0 -2.592173 -0.451827 -0.059161 6 1 0 -1.104385 -1.475976 -0.400484 7 6 0 -0.732292 0.539057 0.170907 8 1 0 -1.178886 1.408790 0.653342 9 6 0 0.686088 0.566290 -0.176563 10 1 0 1.065097 1.452480 -0.684504 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4543293 5.5543822 4.6605546 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 70.4213270114 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.020268 0.004096 -0.001311 Ang= -2.37 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) = 0.740593714676E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0057 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 -0.024186718 -0.005796881 0.026305320 2 1 0.012954294 -0.007890658 0.007211511 3 1 -0.009713256 0.008574966 -0.011613063 4 6 0.018330750 -0.007893364 0.017779800 5 1 -0.000969809 -0.002005671 -0.005467408 6 1 -0.003726336 0.004533233 0.000358248 7 6 -0.010669264 -0.005856139 -0.013794898 8 1 0.001896484 0.003562796 0.006473032 9 6 0.025245711 -0.000447980 -0.027176311 10 1 -0.009161857 0.013219698 -0.000076229 ------------------------------------------------------------------- Cartesian Forces: Max 0.027176311 RMS 0.012530866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030683424 RMS 0.008524066 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= -3.11D-02 DEPred=-3.27D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 5.0454D-01 1.7137D+00 Trust test= 9.51D-01 RLast= 5.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02259 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.02682 0.02697 0.15474 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.21983 0.22310 Eigenvalues --- 0.37059 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.47792 0.53930 0.75088 RFO step: Lambda=-3.35440185D-02 EMin= 2.25868455D-02 Quartic linear search produced a step of 0.60893. Iteration 1 RMS(Cart)= 0.09725949 RMS(Int)= 0.08382033 Iteration 2 RMS(Cart)= 0.08183861 RMS(Int)= 0.01535986 Iteration 3 RMS(Cart)= 0.01753891 RMS(Int)= 0.00033851 Iteration 4 RMS(Cart)= 0.00034039 RMS(Int)= 0.00009563 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00005 0.00647 -0.00341 0.00306 2.03570 R2 2.03280 0.00065 0.00657 -0.00150 0.00507 2.03787 R3 2.59241 -0.03068 0.01915 -0.08187 -0.06272 2.52969 R4 2.03209 0.00134 0.00614 0.00098 0.00712 2.03921 R5 2.03582 0.00112 0.00841 -0.00097 0.00744 2.04326 R6 2.55924 -0.01922 -0.00105 -0.04387 -0.04492 2.51432 R7 2.06026 0.00078 0.02329 -0.01029 0.01300 2.07326 R8 2.76009 -0.00232 0.12126 -0.07427 0.04699 2.80707 R9 2.05883 0.00075 0.02243 -0.00992 0.01251 2.07134 A1 2.04863 -0.00406 -0.02666 -0.01480 -0.04147 2.00716 A2 2.12097 0.00127 0.01377 0.00199 0.01574 2.13672 A3 2.11358 0.00279 0.01289 0.01284 0.02572 2.13929 A4 2.04693 -0.00484 -0.02770 -0.01966 -0.04738 1.99955 A5 2.11320 0.00259 0.00904 0.01333 0.02235 2.13555 A6 2.12298 0.00225 0.01861 0.00634 0.02492 2.14790 A7 2.07184 0.00538 -0.01373 0.04315 0.02931 2.10115 A8 2.13035 -0.00084 0.02189 -0.01573 0.00606 2.13641 A9 2.08081 -0.00455 -0.00827 -0.02757 -0.03593 2.04488 A10 2.15978 0.00096 0.03981 -0.01556 0.02423 2.18401 A11 2.07010 0.00428 -0.01479 0.03786 0.02304 2.09315 A12 2.05320 -0.00523 -0.02509 -0.02223 -0.04734 2.00585 D1 2.38513 0.01431 0.15696 0.27932 0.43634 2.82146 D2 -0.77271 0.01442 0.14707 0.28455 0.43157 -0.34114 D3 -0.75928 0.01480 0.15525 0.29030 0.44560 -0.31368 D4 2.36608 0.01490 0.14536 0.29552 0.44083 2.80690 D5 0.22880 -0.00418 -0.04342 -0.08171 -0.12530 0.10350 D6 -2.89217 -0.00360 -0.03087 -0.07264 -0.10333 -2.99550 D7 -2.92662 -0.00425 -0.05185 -0.08140 -0.13341 -3.06003 D8 0.23560 -0.00367 -0.03929 -0.07233 -0.11145 0.12415 D9 -0.85840 0.00068 -0.00081 0.01435 0.01378 -0.84463 D10 2.29928 0.00049 0.00899 0.00865 0.01776 2.31704 D11 2.30391 0.00115 0.01181 0.02266 0.03434 2.33826 D12 -0.82159 0.00096 0.02161 0.01696 0.03833 -0.78326 Item Value Threshold Converged? Maximum Force 0.030683 0.000450 NO RMS Force 0.008524 0.000300 NO Maximum Displacement 0.489867 0.001800 NO RMS Displacement 0.186657 0.001200 NO Predicted change in Energy=-2.070342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.509365 -0.873462 -1.502350 2 1 0 -3.661942 -0.213079 -1.423431 3 1 0 -4.579084 -1.416451 -2.431455 4 6 0 -7.594586 -1.186448 -1.660661 5 1 0 -8.627211 -1.496863 -1.703057 6 1 0 -7.290297 -0.526670 -2.461408 7 6 0 -6.775256 -1.569783 -0.684939 8 1 0 -7.106889 -2.300505 0.063219 9 6 0 -5.411600 -1.003709 -0.522040 10 1 0 -5.157454 -0.697595 0.499309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077246 0.000000 3 H 1.078395 1.818067 0.000000 4 C 3.105095 4.058253 3.120942 0.000000 5 H 4.169600 5.136164 4.113923 1.079105 0.000000 6 H 2.962033 3.786911 2.853644 1.081247 1.817611 7 C 2.507446 3.475448 2.810160 1.330520 2.114621 8 H 3.351804 4.293616 3.659884 2.109677 2.465147 9 C 1.338656 2.121062 2.123513 2.468862 3.460947 10 H 2.111300 2.483594 3.072563 3.293032 4.186700 6 7 8 9 10 6 H 0.000000 7 C 2.123487 0.000000 8 H 3.090934 1.097121 0.000000 9 C 2.741937 1.485440 2.213191 0.000000 10 H 3.652955 2.186421 2.561209 1.096106 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 1.564294 -0.450894 0.110159 2 1 0 2.517092 -0.539729 -0.384557 3 1 0 1.351131 -1.224184 0.830935 4 6 0 -1.532120 -0.497364 -0.117155 5 1 0 -2.603872 -0.453928 0.000866 6 1 0 -1.160473 -1.434803 -0.507261 7 6 0 -0.741398 0.532504 0.173386 8 1 0 -1.155143 1.435946 0.638449 9 6 0 0.706942 0.542030 -0.156390 10 1 0 1.064955 1.459043 -0.638431 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4873009 5.4980041 4.6081318 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 70.4871611589 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.024319 0.005144 0.003760 Ang= -2.88 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) = 0.518209223927E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0040 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 -0.007926021 -0.001953441 0.004530401 2 1 0.005475553 -0.005477179 0.001636937 3 1 -0.002611959 0.005775418 -0.004432968 4 6 -0.001129262 0.001618277 -0.002040196 5 1 -0.000321983 -0.001377031 -0.003052186 6 1 -0.001738116 0.001473135 0.000400229 7 6 0.013194380 -0.002275386 0.005442390 8 1 0.003677230 0.003605158 0.000983984 9 6 -0.003118774 -0.006929090 -0.001717856 10 1 -0.005501047 0.005540141 -0.001750735 ------------------------------------------------------------------- Cartesian Forces: Max 0.013194380 RMS 0.004455190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013910753 RMS 0.004011216 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= -2.22D-02 DEPred=-2.07D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-01 DXNew= 8.4853D-01 2.7650D+00 Trust test= 1.07D+00 RLast= 9.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01917 0.02681 0.02681 0.02682 0.02684 Eigenvalues --- 0.02687 0.02710 0.15061 0.15997 0.16000 Eigenvalues --- 0.16000 0.16006 0.16173 0.22092 0.22295 Eigenvalues --- 0.37074 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37343 0.50292 0.54421 0.74540 RFO step: Lambda=-2.63364172D-03 EMin= 1.91681885D-02 Quartic linear search produced a step of 0.56866. Iteration 1 RMS(Cart)= 0.09662074 RMS(Int)= 0.03667644 Iteration 2 RMS(Cart)= 0.04198561 RMS(Int)= 0.00183957 Iteration 3 RMS(Cart)= 0.00190930 RMS(Int)= 0.00008185 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00008180 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03570 0.00107 0.00174 0.00448 0.00623 2.04193 R2 2.03787 0.00108 0.00288 0.00357 0.00646 2.04433 R3 2.52969 -0.00484 -0.03567 0.01984 -0.01582 2.51387 R4 2.03921 0.00082 0.00405 0.00141 0.00547 2.04468 R5 2.04326 0.00011 0.00423 -0.00115 0.00308 2.04634 R6 2.51432 0.00590 -0.02554 0.03790 0.01235 2.52667 R7 2.07326 -0.00284 0.00739 -0.01259 -0.00519 2.06807 R8 2.80707 -0.01391 0.02672 -0.03580 -0.00908 2.79799 R9 2.07134 -0.00136 0.00711 -0.00640 0.00071 2.07205 A1 2.00716 -0.00230 -0.02359 -0.00794 -0.03157 1.97559 A2 2.13672 0.00105 0.00895 0.00590 0.01481 2.15153 A3 2.13929 0.00125 0.01462 0.00215 0.01673 2.15603 A4 1.99955 -0.00221 -0.02694 -0.00410 -0.03120 1.96835 A5 2.13555 0.00165 0.01271 0.00671 0.01927 2.15482 A6 2.14790 0.00057 0.01417 -0.00196 0.01207 2.15997 A7 2.10115 0.00336 0.01667 0.01425 0.03082 2.13197 A8 2.13641 0.00144 0.00345 0.01323 0.01658 2.15299 A9 2.04488 -0.00478 -0.02043 -0.02632 -0.04685 1.99803 A10 2.18401 -0.00260 0.01378 -0.01944 -0.00567 2.17834 A11 2.09315 0.00437 0.01310 0.02164 0.03474 2.12789 A12 2.00585 -0.00176 -0.02692 -0.00204 -0.02897 1.97689 D1 2.82146 0.00646 0.24813 0.05669 0.30478 3.12624 D2 -0.34114 0.00673 0.24542 0.06704 0.31250 -0.02864 D3 -0.31368 0.00627 0.25340 0.03524 0.28859 -0.02509 D4 2.80690 0.00653 0.25068 0.04559 0.29632 3.10322 D5 0.10350 -0.00212 -0.07125 -0.02708 -0.09823 0.00528 D6 -2.99550 -0.00249 -0.05876 -0.05980 -0.11868 -3.11418 D7 -3.06003 -0.00140 -0.07587 0.01101 -0.06475 -3.12478 D8 0.12415 -0.00177 -0.06337 -0.02171 -0.08520 0.03896 D9 -0.84463 0.00065 0.00783 0.01707 0.02474 -0.81988 D10 2.31704 0.00033 0.01010 0.00691 0.01694 2.33398 D11 2.33826 0.00011 0.01953 -0.01555 0.00405 2.34230 D12 -0.78326 -0.00021 0.02180 -0.02572 -0.00376 -0.78702 Item Value Threshold Converged? Maximum Force 0.013911 0.000450 NO RMS Force 0.004011 0.000300 NO Maximum Displacement 0.430633 0.001800 NO RMS Displacement 0.133131 0.001200 NO Predicted change in Energy=-5.422062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.517975 -0.870970 -1.496963 2 1 0 -3.536127 -0.440961 -1.360459 3 1 0 -4.696308 -1.213595 -2.507470 4 6 0 -7.597592 -1.209759 -1.666689 5 1 0 -8.600518 -1.603337 -1.766459 6 1 0 -7.333564 -0.527572 -2.465146 7 6 0 -6.770950 -1.542210 -0.669764 8 1 0 -7.059990 -2.246978 0.115992 9 6 0 -5.411147 -0.976686 -0.516801 10 1 0 -5.189514 -0.652496 0.506944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080540 0.000000 3 H 1.081813 1.805165 0.000000 4 C 3.102841 4.144916 3.020658 0.000000 5 H 4.156458 5.211911 3.992975 1.081997 0.000000 6 H 2.997139 3.955802 2.725351 1.082878 1.802944 7 C 2.492131 3.486243 2.790929 1.337056 2.133963 8 H 3.310115 4.226017 3.679324 2.131382 2.516172 9 C 1.330282 2.124727 2.128352 2.481352 3.482301 10 H 2.124697 2.503124 3.105604 3.291514 4.208017 6 7 8 9 10 6 H 0.000000 7 C 2.137621 0.000000 8 H 3.113435 1.094375 0.000000 9 C 2.773706 1.480634 2.175489 0.000000 10 H 3.666863 2.162677 2.488755 1.096483 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 1.550586 -0.469632 0.104888 2 1 0 2.599730 -0.454283 -0.153239 3 1 0 1.248274 -1.379734 0.605528 4 6 0 -1.544878 -0.478377 -0.108779 5 1 0 -2.605869 -0.464935 0.102962 6 1 0 -1.217961 -1.409826 -0.553921 7 6 0 -0.725847 0.542878 0.163150 8 1 0 -1.082151 1.467377 0.627913 9 6 0 0.719478 0.535209 -0.158182 10 1 0 1.061938 1.460932 -0.635709 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5680897 5.5248197 4.5905447 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 70.5000442123 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008265 0.000247 0.006475 Ang= -1.20 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) = 0.466587206622E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223621 -0.000318471 -0.002203463 2 1 0.000130575 -0.000546913 0.000122833 3 1 -0.000316649 0.000727247 0.000083155 4 6 0.002560567 -0.002787651 0.002745078 5 1 0.001099451 0.000129962 0.000709247 6 1 0.000158701 0.000018699 0.001692083 7 6 0.002730246 0.003951078 -0.004711241 8 1 -0.000007271 0.001190516 -0.001045665 9 6 -0.007893179 -0.002851494 0.004154604 10 1 0.000313937 0.000487026 -0.001546632 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893179 RMS 0.002395101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006900632 RMS 0.001893568 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.16D-03 DEPred=-5.42D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9136D+00 Trust test= 9.52D-01 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01988 0.02681 0.02682 0.02682 0.02686 Eigenvalues --- 0.02703 0.02718 0.15324 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16227 0.21986 0.22277 Eigenvalues --- 0.37088 0.37225 0.37230 0.37230 0.37232 Eigenvalues --- 0.37299 0.49568 0.56110 0.73451 RFO step: Lambda=-3.21050325D-04 EMin= 1.98779679D-02 Quartic linear search produced a step of 0.06766. Iteration 1 RMS(Cart)= 0.01581785 RMS(Int)= 0.00019590 Iteration 2 RMS(Cart)= 0.00021277 RMS(Int)= 0.00004133 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04193 -0.00008 0.00042 -0.00021 0.00021 2.04213 R2 2.04433 -0.00026 0.00044 -0.00077 -0.00033 2.04400 R3 2.51387 0.00216 -0.00107 0.00690 0.00583 2.51970 R4 2.04468 -0.00113 0.00037 -0.00334 -0.00298 2.04170 R5 2.04634 -0.00120 0.00021 -0.00344 -0.00323 2.04311 R6 2.52667 -0.00685 0.00084 -0.01238 -0.01155 2.51512 R7 2.06807 -0.00152 -0.00035 -0.00395 -0.00430 2.06377 R8 2.79799 -0.00690 -0.00061 -0.01163 -0.01224 2.78575 R9 2.07205 -0.00124 0.00005 -0.00324 -0.00319 2.06886 A1 1.97559 0.00006 -0.00214 0.00108 -0.00106 1.97453 A2 2.15153 0.00006 0.00100 0.00031 0.00131 2.15284 A3 2.15603 -0.00012 0.00113 -0.00135 -0.00022 2.15581 A4 1.96835 0.00102 -0.00211 0.00769 0.00544 1.97379 A5 2.15482 -0.00033 0.00130 -0.00279 -0.00162 2.15320 A6 2.15997 -0.00068 0.00082 -0.00460 -0.00392 2.15605 A7 2.13197 -0.00084 0.00209 -0.00679 -0.00471 2.12726 A8 2.15299 0.00101 0.00112 0.00538 0.00650 2.15949 A9 1.99803 -0.00017 -0.00317 0.00144 -0.00174 1.99629 A10 2.17834 -0.00183 -0.00038 -0.00800 -0.00838 2.16997 A11 2.12789 0.00002 0.00235 -0.00347 -0.00112 2.12677 A12 1.97689 0.00181 -0.00196 0.01147 0.00951 1.98639 D1 3.12624 0.00046 0.02062 0.00756 0.02818 -3.12877 D2 -0.02864 0.00051 0.02114 0.00754 0.02869 0.00005 D3 -0.02509 0.00061 0.01953 0.01270 0.03222 0.00713 D4 3.10322 0.00066 0.02005 0.01267 0.03272 3.13595 D5 0.00528 0.00012 -0.00665 0.00807 0.00143 0.00671 D6 -3.11418 0.00004 -0.00803 0.00643 -0.00161 -3.11579 D7 -3.12478 -0.00070 -0.00438 -0.02581 -0.03018 3.12823 D8 0.03896 -0.00078 -0.00576 -0.02744 -0.03322 0.00574 D9 -0.81988 0.00007 0.00167 0.00139 0.00304 -0.81684 D10 2.33398 0.00004 0.00115 0.00150 0.00263 2.33662 D11 2.34230 0.00001 0.00027 -0.00003 0.00026 2.34256 D12 -0.78702 -0.00002 -0.00025 0.00008 -0.00016 -0.78717 Item Value Threshold Converged? Maximum Force 0.006901 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.049196 0.001800 NO RMS Displacement 0.015816 0.001200 NO Predicted change in Energy=-1.823219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.521870 -0.873567 -1.496759 2 1 0 -3.530119 -0.466994 -1.359161 3 1 0 -4.712072 -1.195546 -2.511692 4 6 0 -7.589823 -1.218296 -1.670064 5 1 0 -8.588581 -1.618348 -1.768835 6 1 0 -7.333652 -0.519175 -2.453984 7 6 0 -6.768562 -1.537816 -0.672642 8 1 0 -7.059977 -2.238791 0.112467 9 6 0 -5.416281 -0.973059 -0.512889 10 1 0 -5.192749 -0.642973 0.506745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080650 0.000000 3 H 1.081636 1.804475 0.000000 4 C 3.092121 4.140328 2.998384 0.000000 5 H 4.143291 5.203988 3.969624 1.080423 0.000000 6 H 2.991320 3.958311 2.708042 1.081168 1.803457 7 C 2.483550 3.479294 2.780001 1.330945 2.126169 8 H 3.300823 4.214837 3.672496 2.121218 2.502174 9 C 1.333368 2.128353 2.130874 2.474567 3.472360 10 H 2.125389 2.505377 3.106018 3.288687 4.202534 6 7 8 9 10 6 H 0.000000 7 C 2.128412 0.000000 8 H 3.101395 1.092101 0.000000 9 C 2.765895 1.474156 2.166768 0.000000 10 H 3.655778 2.162148 2.487696 1.094795 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 1.545423 -0.471345 0.105553 2 1 0 2.600644 -0.450222 -0.126543 3 1 0 1.232748 -1.392418 0.578623 4 6 0 -1.539539 -0.477068 -0.104650 5 1 0 -2.597851 -0.461332 0.112245 6 1 0 -1.216888 -1.395113 -0.575832 7 6 0 -0.722506 0.539287 0.161609 8 1 0 -1.080007 1.459946 0.627726 9 6 0 0.716276 0.538699 -0.159393 10 1 0 1.063431 1.461697 -0.634930 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6178712 5.5617229 4.6162660 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 70.5910126588 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001789 0.000162 0.000307 Ang= -0.21 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) = 0.464860086570E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 -0.000417563 0.000066712 0.000325047 2 1 -0.000327739 -0.000077196 0.000160841 3 1 -0.000114646 -0.000068047 0.000343164 4 6 -0.002683516 0.001027707 -0.001701229 5 1 0.000158015 -0.000374460 -0.000143391 6 1 0.000227770 -0.000118613 -0.000206314 7 6 0.004000878 0.000839863 0.001089717 8 1 -0.000181010 -0.000447200 0.000322577 9 6 -0.001241019 -0.000809561 0.000526193 10 1 0.000578829 -0.000039204 -0.000716604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000878 RMS 0.001057738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083157 RMS 0.000735383 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.73D-04 DEPred=-1.82D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 2.4000D+00 2.4011D-01 Trust test= 9.47D-01 RLast= 8.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01950 0.02674 0.02681 0.02682 0.02688 Eigenvalues --- 0.02695 0.02994 0.13953 0.15836 0.16000 Eigenvalues --- 0.16002 0.16113 0.16163 0.20685 0.22312 Eigenvalues --- 0.36494 0.37222 0.37230 0.37232 0.37295 Eigenvalues --- 0.37639 0.46946 0.68160 0.74062 RFO step: Lambda=-5.31592810D-05 EMin= 1.95039871D-02 Quartic linear search produced a step of -0.04861. Iteration 1 RMS(Cart)= 0.00588649 RMS(Int)= 0.00003078 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04213 -0.00031 -0.00001 -0.00083 -0.00084 2.04130 R2 2.04400 -0.00028 0.00002 -0.00088 -0.00086 2.04314 R3 2.51970 -0.00119 -0.00028 -0.00046 -0.00074 2.51896 R4 2.04170 0.00001 0.00014 -0.00066 -0.00052 2.04119 R5 2.04311 0.00013 0.00016 -0.00038 -0.00022 2.04289 R6 2.51512 0.00308 0.00056 0.00326 0.00382 2.51894 R7 2.06377 0.00057 0.00021 0.00061 0.00082 2.06459 R8 2.78575 -0.00168 0.00060 -0.00548 -0.00489 2.78086 R9 2.06886 -0.00056 0.00015 -0.00211 -0.00196 2.06691 A1 1.97453 0.00029 0.00005 0.00197 0.00202 1.97655 A2 2.15284 -0.00014 -0.00006 -0.00076 -0.00082 2.15201 A3 2.15581 -0.00015 0.00001 -0.00122 -0.00121 2.15460 A4 1.97379 0.00014 -0.00026 0.00245 0.00216 1.97595 A5 2.15320 -0.00006 0.00008 -0.00093 -0.00088 2.15232 A6 2.15605 -0.00007 0.00019 -0.00131 -0.00114 2.15491 A7 2.12726 -0.00047 0.00023 -0.00358 -0.00336 2.12390 A8 2.15949 0.00079 -0.00032 0.00454 0.00422 2.16372 A9 1.99629 -0.00032 0.00008 -0.00087 -0.00079 1.99550 A10 2.16997 -0.00062 0.00041 -0.00432 -0.00391 2.16605 A11 2.12677 -0.00044 0.00005 -0.00388 -0.00382 2.12294 A12 1.98639 0.00106 -0.00046 0.00819 0.00773 1.99412 D1 -3.12877 0.00000 -0.00137 0.00410 0.00272 -3.12604 D2 0.00005 -0.00001 -0.00139 0.00336 0.00197 0.00202 D3 0.00713 -0.00008 -0.00157 0.00217 0.00061 0.00774 D4 3.13595 -0.00009 -0.00159 0.00144 -0.00015 3.13580 D5 0.00671 -0.00027 -0.00007 -0.00872 -0.00879 -0.00209 D6 -3.11579 -0.00044 0.00008 -0.01484 -0.01476 -3.13054 D7 3.12823 0.00033 0.00147 0.00565 0.00712 3.13535 D8 0.00574 0.00016 0.00161 -0.00047 0.00115 0.00689 D9 -0.81684 0.00008 -0.00015 0.00330 0.00316 -0.81368 D10 2.33662 0.00010 -0.00013 0.00406 0.00393 2.34055 D11 2.34256 -0.00007 -0.00001 -0.00237 -0.00238 2.34018 D12 -0.78717 -0.00005 0.00001 -0.00161 -0.00161 -0.78878 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.014674 0.001800 NO RMS Displacement 0.005883 0.001200 NO Predicted change in Energy=-2.704534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524740 -0.873637 -1.495536 2 1 0 -3.531308 -0.472086 -1.358804 3 1 0 -4.719836 -1.193644 -2.509679 4 6 0 -7.590906 -1.215113 -1.670365 5 1 0 -8.584451 -1.626113 -1.773660 6 1 0 -7.334314 -0.518112 -2.455873 7 6 0 -6.767216 -1.532990 -0.671720 8 1 0 -7.058953 -2.237436 0.110764 9 6 0 -5.416481 -0.971951 -0.509658 10 1 0 -5.185479 -0.643482 0.507719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080207 0.000000 3 H 1.081181 1.804927 0.000000 4 C 3.090072 4.138780 2.991313 0.000000 5 H 4.138215 5.199821 3.957778 1.080149 0.000000 6 H 2.990376 3.958350 2.700876 1.081052 1.804418 7 C 2.478330 3.474004 2.772186 1.332967 2.127272 8 H 3.295813 4.209557 3.664382 2.121447 2.500382 9 C 1.332975 2.127156 2.129448 2.476790 3.472990 10 H 2.121928 2.499913 3.102288 3.294979 4.209900 6 7 8 9 10 6 H 0.000000 7 C 2.129502 0.000000 8 H 3.101536 1.092537 0.000000 9 C 2.769802 1.471569 2.164276 0.000000 10 H 3.662798 2.164300 2.491620 1.093759 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 1.541702 -0.474381 0.105711 2 1 0 2.597601 -0.455501 -0.121379 3 1 0 1.222553 -1.394525 0.575213 4 6 0 -1.541106 -0.474717 -0.106035 5 1 0 -2.596445 -0.458947 0.123601 6 1 0 -1.220889 -1.394316 -0.575581 7 6 0 -0.718780 0.540242 0.159371 8 1 0 -1.075029 1.459561 0.630089 9 6 0 0.717883 0.539496 -0.159240 10 1 0 1.074007 1.459891 -0.630790 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6001600 5.5711563 4.6210431 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 70.6059582373 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000185 0.000107 0.001106 Ang= -0.13 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) = 0.464571635358E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000254522 0.000044099 -0.000198771 2 1 -0.000070758 0.000050685 0.000024922 3 1 0.000002222 -0.000059194 0.000008630 4 6 -0.000363960 -0.000222944 -0.000393924 5 1 -0.000027238 0.000029415 0.000115168 6 1 0.000029919 0.000127857 0.000013767 7 6 0.000739260 0.000437660 -0.000260814 8 1 -0.000281989 -0.000290034 0.000354514 9 6 -0.000472023 -0.000067108 0.000375928 10 1 0.000190045 -0.000050437 -0.000039420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739260 RMS 0.000257676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516213 RMS 0.000153695 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.88D-05 DEPred=-2.70D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.4000D+00 7.1628D-02 Trust test= 1.07D+00 RLast= 2.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02075 0.02625 0.02682 0.02683 0.02687 Eigenvalues --- 0.02699 0.03334 0.11674 0.15821 0.16000 Eigenvalues --- 0.16015 0.16086 0.16212 0.20071 0.22371 Eigenvalues --- 0.36183 0.37230 0.37232 0.37240 0.37351 Eigenvalues --- 0.37835 0.46014 0.68584 0.74111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.70480289D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07195 -0.07195 Iteration 1 RMS(Cart)= 0.00144912 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04130 -0.00004 -0.00006 -0.00018 -0.00024 2.04105 R2 2.04314 0.00001 -0.00006 -0.00004 -0.00010 2.04303 R3 2.51896 0.00025 -0.00005 0.00055 0.00049 2.51945 R4 2.04119 0.00000 -0.00004 -0.00008 -0.00012 2.04107 R5 2.04289 0.00008 -0.00002 0.00014 0.00013 2.04302 R6 2.51894 0.00041 0.00027 0.00070 0.00098 2.51992 R7 2.06459 0.00052 0.00006 0.00138 0.00144 2.06603 R8 2.78086 -0.00010 -0.00035 -0.00086 -0.00121 2.77965 R9 2.06691 -0.00001 -0.00014 -0.00019 -0.00034 2.06657 A1 1.97655 0.00004 0.00015 0.00053 0.00068 1.97722 A2 2.15201 -0.00005 -0.00006 -0.00045 -0.00051 2.15150 A3 2.15460 0.00001 -0.00009 -0.00008 -0.00016 2.15444 A4 1.97595 0.00009 0.00016 0.00089 0.00104 1.97700 A5 2.15232 -0.00007 -0.00006 -0.00061 -0.00068 2.15164 A6 2.15491 -0.00002 -0.00008 -0.00030 -0.00039 2.15451 A7 2.12390 -0.00027 -0.00024 -0.00169 -0.00194 2.12197 A8 2.16372 0.00027 0.00030 0.00128 0.00159 2.16530 A9 1.99550 0.00000 -0.00006 0.00039 0.00033 1.99583 A10 2.16605 -0.00002 -0.00028 -0.00043 -0.00071 2.16534 A11 2.12294 -0.00017 -0.00027 -0.00125 -0.00153 2.12142 A12 1.99412 0.00019 0.00056 0.00168 0.00223 1.99635 D1 -3.12604 -0.00005 0.00020 -0.00222 -0.00202 -3.12807 D2 0.00202 -0.00006 0.00014 -0.00285 -0.00271 -0.00069 D3 0.00774 -0.00004 0.00004 -0.00181 -0.00177 0.00597 D4 3.13580 -0.00006 -0.00001 -0.00244 -0.00245 3.13335 D5 -0.00209 0.00006 -0.00063 0.00236 0.00173 -0.00036 D6 -3.13054 0.00011 -0.00106 0.00422 0.00316 -3.12738 D7 3.13535 -0.00010 0.00051 -0.00421 -0.00369 3.13165 D8 0.00689 -0.00005 0.00008 -0.00234 -0.00226 0.00463 D9 -0.81368 -0.00001 0.00023 -0.00022 0.00001 -0.81367 D10 2.34055 0.00001 0.00028 0.00039 0.00068 2.34122 D11 2.34018 0.00004 -0.00017 0.00154 0.00137 2.34154 D12 -0.78878 0.00006 -0.00012 0.00215 0.00203 -0.78675 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-2.412782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524341 -0.873732 -1.495278 2 1 0 -3.531743 -0.470595 -1.358173 3 1 0 -4.718860 -1.195101 -2.509043 4 6 0 -7.591079 -1.215889 -1.671602 5 1 0 -8.585172 -1.626046 -1.772304 6 1 0 -7.335746 -0.517218 -2.456129 7 6 0 -6.766455 -1.532877 -0.672755 8 1 0 -7.059869 -2.237124 0.110343 9 6 0 -5.416476 -0.972069 -0.509406 10 1 0 -5.183944 -0.643915 0.507534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080078 0.000000 3 H 1.081127 1.805175 0.000000 4 C 3.090800 4.139071 2.991887 0.000000 5 H 4.139211 5.200357 3.959403 1.080088 0.000000 6 H 2.992380 3.959560 2.703779 1.081120 1.805043 7 C 2.477517 3.472982 2.771045 1.333485 2.127304 8 H 3.296324 4.210087 3.664330 2.121422 2.498865 9 C 1.333236 2.126993 2.129545 2.477710 3.473217 10 H 2.121119 2.498133 3.101587 3.296981 4.210771 6 7 8 9 10 6 H 0.000000 7 C 2.129807 0.000000 8 H 3.101768 1.093297 0.000000 9 C 2.771321 1.470929 2.164531 0.000000 10 H 3.664642 2.165103 2.493024 1.093582 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 1.541707 -0.474709 0.105756 2 1 0 2.597132 -0.456325 -0.122957 3 1 0 1.222348 -1.394083 0.576498 4 6 0 -1.541862 -0.474650 -0.105533 5 1 0 -2.597427 -0.455937 0.122551 6 1 0 -1.222961 -1.393730 -0.577141 7 6 0 -0.717925 0.539825 0.159327 8 1 0 -1.075298 1.459921 0.629441 9 6 0 0.718084 0.539648 -0.159275 10 1 0 1.076185 1.459467 -0.630040 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6047315 5.5693176 4.6200299 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 70.6025408048 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000010 0.000179 Ang= 0.02 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) = 0.464549078682E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000067526 0.000043911 -0.000036256 2 1 0.000014129 0.000013069 -0.000003205 3 1 0.000006374 -0.000009055 -0.000022599 4 6 0.000069288 -0.000003848 0.000268102 5 1 0.000024205 -0.000052069 -0.000007382 6 1 0.000038944 -0.000036553 -0.000035693 7 6 -0.000152223 0.000203695 -0.000311462 8 1 -0.000109660 -0.000125656 0.000118455 9 6 0.000022475 -0.000012377 -0.000044862 10 1 0.000018941 -0.000021117 0.000074901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311462 RMS 0.000100928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272437 RMS 0.000074224 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= -2.26D-06 DEPred=-2.41D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-03 DXNew= 2.4000D+00 2.6888D-02 Trust test= 9.35D-01 RLast= 8.96D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02017 0.02420 0.02682 0.02683 0.02691 Eigenvalues --- 0.02722 0.04032 0.10778 0.15851 0.15990 Eigenvalues --- 0.16000 0.16072 0.16277 0.19805 0.22268 Eigenvalues --- 0.34808 0.36959 0.37231 0.37234 0.37246 Eigenvalues --- 0.37419 0.47231 0.71868 0.76821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.20648816D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91849 0.11041 -0.02890 Iteration 1 RMS(Cart)= 0.00087226 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04105 0.00002 0.00000 0.00001 0.00000 2.04106 R2 2.04303 0.00002 -0.00002 0.00005 0.00004 2.04307 R3 2.51945 0.00011 -0.00006 0.00027 0.00021 2.51966 R4 2.04107 0.00000 -0.00001 -0.00002 -0.00002 2.04105 R5 2.04302 0.00001 -0.00002 0.00006 0.00004 2.04306 R6 2.51992 -0.00027 0.00003 -0.00037 -0.00034 2.51958 R7 2.06603 0.00020 -0.00009 0.00076 0.00067 2.06670 R8 2.77965 0.00012 -0.00004 0.00002 -0.00002 2.77963 R9 2.06657 0.00007 -0.00003 0.00013 0.00010 2.06667 A1 1.97722 -0.00001 0.00000 0.00005 0.00005 1.97727 A2 2.15150 0.00000 0.00002 -0.00010 -0.00008 2.15142 A3 2.15444 0.00001 -0.00002 0.00006 0.00003 2.15447 A4 1.97700 0.00003 -0.00002 0.00033 0.00031 1.97731 A5 2.15164 -0.00002 0.00003 -0.00025 -0.00022 2.15142 A6 2.15451 0.00000 0.00000 -0.00007 -0.00007 2.15444 A7 2.12197 -0.00009 0.00006 -0.00078 -0.00072 2.12125 A8 2.16530 0.00006 -0.00001 0.00046 0.00046 2.16576 A9 1.99583 0.00003 -0.00005 0.00031 0.00026 1.99610 A10 2.16534 0.00008 -0.00006 0.00025 0.00019 2.16553 A11 2.12142 -0.00003 0.00001 -0.00031 -0.00030 2.12112 A12 1.99635 -0.00005 0.00004 0.00006 0.00010 1.99645 D1 -3.12807 -0.00001 0.00024 -0.00077 -0.00053 -3.12859 D2 -0.00069 -0.00001 0.00028 -0.00094 -0.00066 -0.00135 D3 0.00597 0.00000 0.00016 -0.00056 -0.00040 0.00557 D4 3.13335 -0.00001 0.00020 -0.00073 -0.00054 3.13281 D5 -0.00036 -0.00004 -0.00039 -0.00055 -0.00094 -0.00130 D6 -3.12738 -0.00005 -0.00068 -0.00069 -0.00137 -3.12875 D7 3.13165 0.00006 0.00051 0.00104 0.00155 3.13320 D8 0.00463 0.00004 0.00022 0.00090 0.00112 0.00575 D9 -0.81367 0.00004 0.00009 0.00122 0.00131 -0.81236 D10 2.34122 0.00004 0.00006 0.00138 0.00144 2.34266 D11 2.34154 0.00002 -0.00018 0.00109 0.00091 2.34246 D12 -0.78675 0.00002 -0.00021 0.00125 0.00104 -0.78570 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-4.158535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524299 -0.873471 -1.495379 2 1 0 -3.531675 -0.470440 -1.358133 3 1 0 -4.718987 -1.194234 -2.509324 4 6 0 -7.591265 -1.215602 -1.671386 5 1 0 -8.585038 -1.626494 -1.772114 6 1 0 -7.335365 -0.518236 -2.456922 7 6 0 -6.766675 -1.532259 -0.672644 8 1 0 -7.060850 -2.236541 0.110631 9 6 0 -5.416373 -0.972241 -0.509347 10 1 0 -5.183160 -0.645049 0.507805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080080 0.000000 3 H 1.081146 1.805222 0.000000 4 C 3.091005 4.139283 2.992086 0.000000 5 H 4.139230 5.200415 3.959379 1.080076 0.000000 6 H 2.992131 3.959504 2.702805 1.081143 1.805237 7 C 2.477729 3.473122 2.771404 1.333307 2.127007 8 H 3.297168 4.210873 3.665364 2.121142 2.498006 9 C 1.333346 2.127047 2.129681 2.477845 3.473193 10 H 2.121089 2.497922 3.101634 3.297480 4.211181 6 7 8 9 10 6 H 0.000000 7 C 2.129624 0.000000 8 H 3.101654 1.093651 0.000000 9 C 2.771588 1.470918 2.164978 0.000000 10 H 3.665743 2.165207 2.493254 1.093637 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 1.541842 -0.474749 0.105635 2 1 0 2.597273 -0.456107 -0.123038 3 1 0 1.222508 -1.394459 0.575779 4 6 0 -1.541932 -0.474634 -0.105666 5 1 0 -2.597308 -0.455904 0.123233 6 1 0 -1.222716 -1.394409 -0.575755 7 6 0 -0.718054 0.539734 0.158891 8 1 0 -1.076228 1.459990 0.628903 9 6 0 0.718117 0.539791 -0.158935 10 1 0 1.076634 1.460037 -0.628673 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6066807 5.5689715 4.6192349 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 70.6013454587 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000017 -0.000028 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) = 0.464544515192E-01 A.U. after 8 cycles NFock= 7 Conv=0.99D-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 -0.000046486 0.000031198 0.000044300 2 1 0.000013815 -0.000003859 -0.000001735 3 1 0.000002797 0.000004659 -0.000005931 4 6 0.000040878 -0.000051312 -0.000006243 5 1 -0.000018887 0.000008631 0.000000524 6 1 -0.000009518 0.000010748 -0.000004767 7 6 -0.000049848 0.000019681 -0.000022123 8 1 -0.000024504 -0.000000264 0.000051503 9 6 0.000097785 0.000000031 -0.000106417 10 1 -0.000006031 -0.000019513 0.000050889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106417 RMS 0.000036915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059473 RMS 0.000024216 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= -4.56D-07 DEPred=-4.16D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.87D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.01605 0.02117 0.02683 0.02689 0.02695 Eigenvalues --- 0.02711 0.04868 0.12844 0.15824 0.15914 Eigenvalues --- 0.16000 0.16066 0.16131 0.19497 0.21208 Eigenvalues --- 0.33967 0.36557 0.37231 0.37236 0.37276 Eigenvalues --- 0.37389 0.46663 0.72121 0.78646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.04784812D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22180 -0.17554 -0.06507 0.01881 Iteration 1 RMS(Cart)= 0.00098890 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04106 0.00001 0.00001 0.00002 0.00003 2.04108 R2 2.04307 0.00000 0.00002 0.00000 0.00002 2.04309 R3 2.51966 -0.00004 0.00008 -0.00015 -0.00007 2.51959 R4 2.04105 0.00001 0.00000 0.00004 0.00004 2.04109 R5 2.04306 0.00001 0.00002 0.00003 0.00005 2.04312 R6 2.51958 -0.00001 -0.00010 0.00004 -0.00006 2.51953 R7 2.06670 0.00004 0.00020 0.00023 0.00042 2.06712 R8 2.77963 0.00006 0.00003 0.00004 0.00007 2.77971 R9 2.06667 0.00004 0.00004 0.00010 0.00014 2.06682 A1 1.97727 -0.00001 0.00000 -0.00004 -0.00003 1.97724 A2 2.15142 0.00000 -0.00003 0.00001 -0.00002 2.15140 A3 2.15447 0.00000 0.00002 0.00003 0.00005 2.15452 A4 1.97731 -0.00001 0.00008 -0.00005 0.00003 1.97734 A5 2.15142 0.00000 -0.00006 0.00001 -0.00006 2.15136 A6 2.15444 0.00001 -0.00001 0.00004 0.00003 2.15447 A7 2.12125 -0.00001 -0.00019 -0.00014 -0.00032 2.12093 A8 2.16576 0.00002 0.00010 0.00023 0.00033 2.16609 A9 1.99610 -0.00001 0.00009 -0.00010 -0.00001 1.99609 A10 2.16553 0.00005 0.00008 0.00019 0.00027 2.16581 A11 2.12112 0.00000 -0.00006 -0.00001 -0.00007 2.12105 A12 1.99645 -0.00005 -0.00002 -0.00018 -0.00020 1.99625 D1 -3.12859 0.00001 -0.00026 0.00038 0.00012 -3.12848 D2 -0.00135 0.00001 -0.00031 0.00038 0.00007 -0.00128 D3 0.00557 0.00000 -0.00018 0.00020 0.00002 0.00559 D4 3.13281 0.00000 -0.00023 0.00021 -0.00002 3.13279 D5 -0.00130 0.00001 0.00004 0.00002 0.00006 -0.00124 D6 -3.12875 0.00001 0.00012 0.00004 0.00016 -3.12859 D7 3.13320 -0.00001 0.00004 -0.00007 -0.00003 3.13317 D8 0.00575 0.00000 0.00012 -0.00005 0.00007 0.00582 D9 -0.81236 0.00003 0.00023 0.00150 0.00173 -0.81064 D10 2.34266 0.00003 0.00028 0.00149 0.00177 2.34443 D11 2.34246 0.00003 0.00031 0.00152 0.00183 2.34429 D12 -0.78570 0.00003 0.00036 0.00151 0.00187 -0.78384 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.420236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524274 -0.873088 -1.495447 2 1 0 -3.531472 -0.470545 -1.357954 3 1 0 -4.719178 -1.192838 -2.509682 4 6 0 -7.591244 -1.215910 -1.671586 5 1 0 -8.585226 -1.626475 -1.771814 6 1 0 -7.335102 -0.519368 -2.457811 7 6 0 -6.766781 -1.531959 -0.672588 8 1 0 -7.061608 -2.235555 0.111372 9 6 0 -5.416186 -0.972515 -0.509386 10 1 0 -5.182615 -0.646314 0.508084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080094 0.000000 3 H 1.081157 1.805223 0.000000 4 C 3.091093 4.139527 2.991939 0.000000 5 H 4.139481 5.200758 3.959648 1.080097 0.000000 6 H 2.991992 3.959756 2.701723 1.081171 1.805295 7 C 2.477911 3.473262 2.771749 1.333275 2.126964 8 H 3.297915 4.211418 3.666628 2.121115 2.497755 9 C 1.333308 2.127015 2.129683 2.478069 3.473356 10 H 2.121079 2.497853 3.101673 3.298014 4.211462 6 7 8 9 10 6 H 0.000000 7 C 2.129637 0.000000 8 H 3.101741 1.093875 0.000000 9 C 2.771992 1.470958 2.165184 0.000000 10 H 3.666859 2.165164 2.492726 1.093713 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 1.541906 -0.474829 0.105418 2 1 0 2.597462 -0.455838 -0.122712 3 1 0 1.222492 -1.395025 0.574582 4 6 0 -1.541986 -0.474742 -0.105448 5 1 0 -2.597493 -0.455597 0.122912 6 1 0 -1.222675 -1.395030 -0.574533 7 6 0 -0.718142 0.539767 0.158514 8 1 0 -1.076838 1.460572 0.627576 9 6 0 0.718234 0.539856 -0.158568 10 1 0 1.076977 1.460607 -0.627320 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6072750 5.5688793 4.6183305 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 70.6000391232 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000014 -0.000005 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) = 0.464542132198E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023000 0.000023250 0.000003022 2 1 0.000008371 -0.000001558 -0.000003758 3 1 0.000001351 0.000006093 -0.000000906 4 6 0.000031992 -0.000022401 -0.000043437 5 1 -0.000009373 0.000011656 -0.000005547 6 1 -0.000013800 0.000000824 0.000005274 7 6 -0.000026650 -0.000046426 0.000077995 8 1 0.000020633 0.000066325 -0.000016421 9 6 0.000018565 -0.000012461 -0.000036523 10 1 -0.000008090 -0.000025301 0.000020302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077995 RMS 0.000027133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059991 RMS 0.000018458 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= -2.38D-07 DEPred=-1.42D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 3.68D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00443 0.02139 0.02653 0.02683 0.02698 Eigenvalues --- 0.02709 0.04725 0.11948 0.15847 0.16000 Eigenvalues --- 0.16025 0.16091 0.16577 0.20156 0.22698 Eigenvalues --- 0.36255 0.37225 0.37233 0.37236 0.37358 Eigenvalues --- 0.41248 0.57440 0.74063 0.83619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.67142505D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.61582 -1.53313 -0.08442 -0.00085 0.00259 Iteration 1 RMS(Cart)= 0.00304710 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04108 0.00001 0.00004 0.00002 0.00006 2.04114 R2 2.04309 0.00000 0.00004 0.00000 0.00004 2.04313 R3 2.51959 -0.00001 -0.00010 0.00013 0.00003 2.51961 R4 2.04109 0.00000 0.00006 0.00000 0.00007 2.04115 R5 2.04312 -0.00001 0.00009 -0.00002 0.00007 2.04319 R6 2.51953 0.00002 -0.00013 0.00006 -0.00008 2.51945 R7 2.06712 -0.00006 0.00074 -0.00004 0.00069 2.06782 R8 2.77971 -0.00001 0.00013 -0.00014 0.00000 2.77971 R9 2.06682 0.00001 0.00025 0.00004 0.00029 2.06710 A1 1.97724 -0.00001 -0.00005 -0.00002 -0.00008 1.97716 A2 2.15140 0.00001 -0.00003 0.00001 -0.00002 2.15139 A3 2.15452 0.00000 0.00008 0.00001 0.00009 2.15461 A4 1.97734 -0.00002 0.00006 -0.00002 0.00005 1.97738 A5 2.15136 0.00001 -0.00011 0.00000 -0.00011 2.15126 A6 2.15447 0.00001 0.00005 0.00001 0.00006 2.15453 A7 2.12093 0.00003 -0.00057 -0.00004 -0.00060 2.12033 A8 2.16609 -0.00002 0.00056 0.00011 0.00066 2.16675 A9 1.99609 -0.00001 0.00001 -0.00007 -0.00006 1.99603 A10 2.16581 0.00001 0.00047 0.00010 0.00057 2.16637 A11 2.12105 0.00001 -0.00012 -0.00002 -0.00014 2.12091 A12 1.99625 -0.00003 -0.00035 -0.00008 -0.00042 1.99582 D1 -3.12848 0.00000 0.00014 -0.00022 -0.00007 -3.12855 D2 -0.00128 0.00000 0.00007 -0.00010 -0.00004 -0.00131 D3 0.00559 0.00000 0.00000 0.00001 0.00001 0.00559 D4 3.13279 0.00001 -0.00008 0.00012 0.00004 3.13283 D5 -0.00124 0.00001 0.00004 0.00002 0.00006 -0.00118 D6 -3.12859 0.00001 0.00019 -0.00004 0.00015 -3.12844 D7 3.13317 -0.00001 0.00007 -0.00001 0.00006 3.13323 D8 0.00582 -0.00001 0.00021 -0.00007 0.00015 0.00597 D9 -0.81064 0.00003 0.00289 0.00273 0.00562 -0.80501 D10 2.34443 0.00003 0.00296 0.00263 0.00559 2.35002 D11 2.34429 0.00003 0.00303 0.00268 0.00571 2.35000 D12 -0.78384 0.00003 0.00311 0.00257 0.00568 -0.77816 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007890 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-3.213806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524544 -0.872010 -1.495714 2 1 0 -3.531272 -0.470659 -1.357873 3 1 0 -4.720465 -1.188663 -2.510747 4 6 0 -7.590851 -1.216789 -1.672187 5 1 0 -8.585387 -1.626341 -1.771432 6 1 0 -7.333582 -0.522828 -2.460376 7 6 0 -6.767125 -1.531119 -0.672096 8 1 0 -7.063803 -2.232426 0.113725 9 6 0 -5.415753 -0.973469 -0.509204 10 1 0 -5.180905 -0.650263 0.509091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081178 1.805223 0.000000 4 C 3.090673 4.139528 2.990500 0.000000 5 H 4.139503 5.201030 3.959264 1.080131 0.000000 6 H 2.990517 3.959267 2.697082 1.081208 1.805382 7 C 2.478294 3.473558 2.772495 1.333233 2.126896 8 H 3.299828 4.212861 3.669949 2.121033 2.497273 9 C 1.333323 2.127046 2.129767 2.478465 3.473621 10 H 2.121138 2.497819 3.101822 3.299511 4.212364 6 7 8 9 10 6 H 0.000000 7 C 2.129664 0.000000 8 H 3.101855 1.094242 0.000000 9 C 2.772764 1.470957 2.165429 0.000000 10 H 3.669877 2.164995 2.490955 1.093864 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 1.541769 -0.475202 0.104810 2 1 0 2.597662 -0.455598 -0.121858 3 1 0 1.221757 -1.396793 0.570866 4 6 0 -1.541785 -0.475192 -0.104841 5 1 0 -2.597651 -0.455317 0.121954 6 1 0 -1.221794 -1.396895 -0.570761 7 6 0 -0.718398 0.540093 0.157347 8 1 0 -1.078542 1.462296 0.623397 9 6 0 0.718490 0.540281 -0.157401 10 1 0 1.078106 1.462426 -0.623088 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6001330 5.5707982 4.6166586 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 70.5985213430 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000062 -0.000018 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) = 0.464537735150E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000043394 0.000019811 -0.000004893 2 1 -0.000007342 -0.000008316 -0.000001323 3 1 -0.000000823 0.000002892 0.000015358 4 6 0.000019311 0.000017804 -0.000111496 5 1 0.000004117 0.000019470 -0.000013031 6 1 -0.000023045 -0.000008120 0.000021655 7 6 -0.000006094 -0.000177697 0.000235620 8 1 0.000086826 0.000171528 -0.000124666 9 6 -0.000028995 -0.000001762 0.000028149 10 1 -0.000000562 -0.000035611 -0.000045375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235620 RMS 0.000073489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223002 RMS 0.000052047 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.40D-07 DEPred=-3.21D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.14D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.02087 0.02643 0.02683 0.02701 Eigenvalues --- 0.02715 0.04700 0.11466 0.15849 0.16000 Eigenvalues --- 0.16011 0.16076 0.16648 0.20367 0.23897 Eigenvalues --- 0.36206 0.37228 0.37232 0.37237 0.37355 Eigenvalues --- 0.44516 0.60944 0.74638 1.02049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.18379414D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46116 -2.71655 1.05337 0.17043 0.03159 Iteration 1 RMS(Cart)= 0.00451967 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04114 -0.00001 0.00006 -0.00004 0.00003 2.04117 R2 2.04313 -0.00002 0.00003 -0.00003 0.00000 2.04313 R3 2.51961 -0.00004 0.00007 -0.00009 -0.00002 2.51960 R4 2.04115 -0.00001 0.00005 -0.00003 0.00002 2.04117 R5 2.04319 -0.00003 0.00002 -0.00003 -0.00001 2.04318 R6 2.51945 0.00008 0.00000 -0.00004 -0.00004 2.51941 R7 2.06782 -0.00022 0.00030 -0.00011 0.00019 2.06800 R8 2.77971 -0.00008 -0.00006 -0.00008 -0.00014 2.77957 R9 2.06710 -0.00005 0.00023 -0.00007 0.00016 2.06726 A1 1.97716 0.00000 -0.00010 0.00005 -0.00005 1.97711 A2 2.15139 0.00000 0.00003 -0.00004 -0.00002 2.15137 A3 2.15461 -0.00001 0.00008 -0.00001 0.00007 2.15468 A4 1.97738 -0.00002 -0.00006 0.00003 -0.00003 1.97735 A5 2.15126 0.00002 -0.00001 -0.00003 -0.00004 2.15121 A6 2.15453 0.00000 0.00008 0.00000 0.00007 2.15460 A7 2.12033 0.00008 -0.00027 -0.00011 -0.00038 2.11994 A8 2.16675 -0.00008 0.00041 0.00003 0.00044 2.16719 A9 1.99603 -0.00001 -0.00014 0.00009 -0.00006 1.99597 A10 2.16637 -0.00005 0.00047 -0.00003 0.00043 2.16680 A11 2.12091 0.00002 -0.00001 -0.00022 -0.00023 2.12068 A12 1.99582 0.00003 -0.00045 0.00025 -0.00021 1.99562 D1 -3.12855 0.00000 -0.00008 0.00037 0.00028 -3.12827 D2 -0.00131 0.00001 0.00007 0.00016 0.00023 -0.00108 D3 0.00559 0.00000 0.00012 -0.00029 -0.00017 0.00542 D4 3.13283 0.00000 0.00028 -0.00050 -0.00022 3.13261 D5 -0.00118 0.00001 0.00014 -0.00017 -0.00003 -0.00121 D6 -3.12844 0.00001 0.00018 -0.00019 -0.00001 -3.12845 D7 3.13323 -0.00001 -0.00007 -0.00013 -0.00020 3.13304 D8 0.00597 -0.00001 -0.00003 -0.00015 -0.00018 0.00579 D9 -0.80501 0.00003 0.00578 0.00270 0.00849 -0.79653 D10 2.35002 0.00002 0.00564 0.00290 0.00853 2.35855 D11 2.35000 0.00003 0.00582 0.00269 0.00850 2.35850 D12 -0.77816 0.00002 0.00567 0.00288 0.00855 -0.76961 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.011260 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-1.898573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.525527 -0.870336 -1.496137 2 1 0 -3.531466 -0.470948 -1.358155 3 1 0 -4.723312 -1.182704 -2.512134 4 6 0 -7.589818 -1.218121 -1.673120 5 1 0 -8.585071 -1.626144 -1.771586 6 1 0 -7.330607 -0.527726 -2.463795 7 6 0 -6.767622 -1.530057 -0.671051 8 1 0 -7.066793 -2.227722 0.117200 9 6 0 -5.415286 -0.974799 -0.508643 10 1 0 -5.178183 -0.656008 0.510609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080142 0.000000 3 H 1.081177 1.805203 0.000000 4 C 3.089039 4.138562 2.986982 0.000000 5 H 4.138480 5.200415 3.957049 1.080141 0.000000 6 H 2.987008 3.957162 2.688740 1.081204 1.805368 7 C 2.478505 3.473690 2.772985 1.333212 2.126860 8 H 3.302028 4.214435 3.673876 2.120872 2.496914 9 C 1.333314 2.127043 2.129795 2.478670 3.473732 10 H 2.121067 2.497639 3.101821 3.301611 4.213842 6 7 8 9 10 6 H 0.000000 7 C 2.129683 0.000000 8 H 3.101793 1.094340 0.000000 9 C 2.773255 1.470884 2.165403 0.000000 10 H 3.673753 2.164856 2.488354 1.093947 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 1.541017 -0.475940 0.103910 2 1 0 2.597461 -0.455803 -0.120200 3 1 0 1.219642 -1.399300 0.565503 4 6 0 -1.541019 -0.475928 -0.103967 5 1 0 -2.597380 -0.455601 0.120521 6 1 0 -1.219676 -1.399386 -0.565448 7 6 0 -0.718722 0.540863 0.155680 8 1 0 -1.080751 1.464769 0.617104 9 6 0 0.718816 0.541062 -0.155745 10 1 0 1.080155 1.464983 -0.616749 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5810869 5.5765927 4.6159126 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 70.6006449643 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000118 -0.000004 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) = 0.464531820689E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000004966 -0.000009288 -0.000037809 2 1 -0.000017757 0.000003855 -0.000003384 3 1 -0.000002338 0.000006977 0.000013571 4 6 -0.000019387 0.000050631 -0.000160523 5 1 0.000006535 0.000017417 -0.000016633 6 1 -0.000023675 -0.000006531 0.000018618 7 6 0.000009939 -0.000234130 0.000307692 8 1 0.000102100 0.000188099 -0.000152196 9 6 -0.000055243 0.000016816 0.000107833 10 1 0.000004793 -0.000033846 -0.000077170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307692 RMS 0.000095402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257456 RMS 0.000063982 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -5.91D-07 DEPred=-1.90D-07 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.71D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.02095 0.02659 0.02683 0.02700 Eigenvalues --- 0.02777 0.04691 0.11495 0.15856 0.16000 Eigenvalues --- 0.16001 0.16080 0.16597 0.20331 0.24719 Eigenvalues --- 0.36092 0.37226 0.37231 0.37243 0.37353 Eigenvalues --- 0.44038 0.60424 0.73489 1.05499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.74274008D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.85482 -1.06682 -3.84287 2.87274 0.18213 Iteration 1 RMS(Cart)= 0.00873235 RMS(Int)= 0.00003051 Iteration 2 RMS(Cart)= 0.00004363 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04117 -0.00002 0.00002 -0.00004 -0.00002 2.04116 R2 2.04313 -0.00001 -0.00004 0.00000 -0.00004 2.04309 R3 2.51960 0.00000 0.00017 -0.00007 0.00011 2.51971 R4 2.04117 -0.00001 -0.00003 0.00001 -0.00002 2.04115 R5 2.04318 -0.00002 -0.00013 0.00004 -0.00009 2.04309 R6 2.51941 0.00016 0.00010 0.00014 0.00025 2.51965 R7 2.06800 -0.00026 -0.00053 -0.00001 -0.00054 2.06747 R8 2.77957 -0.00007 -0.00048 0.00020 -0.00028 2.77929 R9 2.06726 -0.00008 0.00006 -0.00011 -0.00005 2.06721 A1 1.97711 0.00000 -0.00007 0.00003 -0.00004 1.97707 A2 2.15137 0.00000 0.00002 -0.00008 -0.00006 2.15131 A3 2.15468 0.00000 0.00004 0.00006 0.00010 2.15478 A4 1.97735 -0.00002 -0.00016 -0.00002 -0.00019 1.97716 A5 2.15121 0.00002 0.00005 -0.00003 0.00002 2.15123 A6 2.15460 0.00000 0.00010 0.00006 0.00016 2.15476 A7 2.11994 0.00010 -0.00007 -0.00004 -0.00012 2.11982 A8 2.16719 -0.00010 0.00025 -0.00017 0.00008 2.16727 A9 1.99597 0.00000 -0.00018 0.00022 0.00004 1.99601 A10 2.16680 -0.00007 0.00038 -0.00006 0.00032 2.16712 A11 2.12068 0.00002 -0.00027 -0.00022 -0.00049 2.12020 A12 1.99562 0.00005 -0.00011 0.00028 0.00017 1.99579 D1 -3.12827 -0.00001 0.00020 -0.00082 -0.00062 -3.12888 D2 -0.00108 -0.00001 0.00029 -0.00076 -0.00047 -0.00155 D3 0.00542 0.00000 -0.00029 0.00003 -0.00026 0.00516 D4 3.13261 0.00001 -0.00020 0.00009 -0.00011 3.13250 D5 -0.00121 0.00000 -0.00002 -0.00025 -0.00027 -0.00148 D6 -3.12845 0.00000 -0.00016 -0.00012 -0.00028 -3.12873 D7 3.13304 -0.00001 -0.00051 -0.00012 -0.00062 3.13241 D8 0.00579 -0.00001 -0.00065 0.00001 -0.00063 0.00516 D9 -0.79653 0.00002 0.01465 0.00168 0.01634 -0.78019 D10 2.35855 0.00002 0.01457 0.00163 0.01620 2.37475 D11 2.35850 0.00002 0.01452 0.00181 0.01633 2.37483 D12 -0.76961 0.00002 0.01444 0.00176 0.01620 -0.75341 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.020663 0.001800 NO RMS Displacement 0.008729 0.001200 NO Predicted change in Energy=-1.716823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.527925 -0.867473 -1.496933 2 1 0 -3.532701 -0.470854 -1.359427 3 1 0 -4.729773 -1.171770 -2.514556 4 6 0 -7.587305 -1.220614 -1.674943 5 1 0 -8.583886 -1.625497 -1.772805 6 1 0 -7.323855 -0.536844 -2.469899 7 6 0 -6.768596 -1.528389 -0.668566 8 1 0 -7.072440 -2.218744 0.123928 9 6 0 -5.414507 -0.977536 -0.507115 10 1 0 -5.172698 -0.666845 0.513502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080133 0.000000 3 H 1.081155 1.805156 0.000000 4 C 3.084834 4.135397 2.978728 0.000000 5 H 4.135399 5.197937 3.950981 1.080130 0.000000 6 H 2.978792 3.950994 2.671027 1.081159 1.805210 7 C 2.478630 3.473714 2.773383 1.333342 2.126981 8 H 3.305704 4.217253 3.680467 2.120680 2.496799 9 C 1.333372 2.127054 2.129884 2.478701 3.473728 10 H 2.120809 2.497172 3.101655 3.305491 4.216920 6 7 8 9 10 6 H 0.000000 7 C 2.129853 0.000000 8 H 3.101602 1.094056 0.000000 9 C 2.773507 1.470736 2.165076 0.000000 10 H 3.680361 2.164817 2.483783 1.093919 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 1.539022 -0.477494 0.102392 2 1 0 2.596311 -0.457313 -0.117651 3 1 0 1.214500 -1.403948 0.555452 4 6 0 -1.539008 -0.477518 -0.102382 5 1 0 -2.596299 -0.457181 0.117625 6 1 0 -1.214527 -1.403964 -0.555498 7 6 0 -0.719340 0.542745 0.152588 8 1 0 -1.084812 1.469475 0.604872 9 6 0 0.719384 0.542827 -0.152595 10 1 0 1.084476 1.469572 -0.604824 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5301836 5.5908223 4.6161900 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 70.6079164098 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000257 0.000003 Ang= 0.03 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) = 0.464523546540E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 0.000008812 0.000013812 -0.000052786 2 1 -0.000006563 -0.000005875 0.000001076 3 1 0.000005758 -0.000008563 0.000006902 4 6 -0.000017151 0.000036970 -0.000083873 5 1 0.000004026 0.000004716 -0.000007034 6 1 -0.000010720 0.000000709 0.000005566 7 6 -0.000018564 -0.000146124 0.000152463 8 1 0.000043512 0.000084164 -0.000076085 9 6 -0.000016562 0.000041459 0.000112523 10 1 0.000007452 -0.000021268 -0.000058752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152463 RMS 0.000054936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120305 RMS 0.000034104 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.27D-07 DEPred=-1.72D-07 R= 4.82D+00 Trust test= 4.82D+00 RLast= 3.26D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02130 0.02667 0.02686 0.02698 Eigenvalues --- 0.02818 0.04712 0.11308 0.15865 0.15991 Eigenvalues --- 0.16001 0.16081 0.16459 0.20241 0.24200 Eigenvalues --- 0.35699 0.37189 0.37232 0.37243 0.37339 Eigenvalues --- 0.40509 0.52451 0.73888 0.88823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.44226163D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26763 -0.11543 -0.76909 0.75560 -0.13871 Iteration 1 RMS(Cart)= 0.00148958 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00001 -0.00003 0.00001 -0.00003 2.04113 R2 2.04309 -0.00001 -0.00003 0.00001 -0.00002 2.04307 R3 2.51971 0.00004 0.00000 0.00011 0.00011 2.51982 R4 2.04115 0.00000 -0.00004 0.00001 -0.00002 2.04113 R5 2.04309 -0.00001 -0.00006 0.00002 -0.00004 2.04306 R6 2.51965 0.00009 0.00010 0.00005 0.00015 2.51980 R7 2.06747 -0.00012 -0.00048 0.00001 -0.00047 2.06700 R8 2.77929 0.00001 -0.00008 0.00010 0.00001 2.77930 R9 2.06721 -0.00006 -0.00015 -0.00005 -0.00020 2.06701 A1 1.97707 0.00000 0.00002 -0.00003 0.00000 1.97707 A2 2.15131 0.00000 -0.00001 -0.00003 -0.00004 2.15128 A3 2.15478 0.00000 -0.00002 0.00005 0.00004 2.15481 A4 1.97716 -0.00001 -0.00008 -0.00001 -0.00009 1.97707 A5 2.15123 0.00001 0.00006 -0.00002 0.00003 2.15127 A6 2.15476 0.00000 0.00002 0.00003 0.00006 2.15482 A7 2.11982 0.00005 0.00024 0.00001 0.00025 2.12007 A8 2.16727 -0.00006 -0.00028 -0.00009 -0.00037 2.16690 A9 1.99601 0.00001 0.00004 0.00008 0.00012 1.99613 A10 2.16712 -0.00005 -0.00016 -0.00003 -0.00019 2.16693 A11 2.12020 0.00001 -0.00009 0.00000 -0.00009 2.12011 A12 1.99579 0.00004 0.00025 0.00004 0.00028 1.99607 D1 -3.12888 0.00000 -0.00006 0.00015 0.00009 -3.12879 D2 -0.00155 0.00000 -0.00006 0.00000 -0.00006 -0.00161 D3 0.00516 -0.00001 -0.00010 -0.00030 -0.00039 0.00477 D4 3.13250 -0.00001 -0.00009 -0.00045 -0.00054 3.13195 D5 -0.00148 0.00000 -0.00010 -0.00009 -0.00020 -0.00167 D6 -3.12873 0.00000 -0.00014 -0.00001 -0.00015 -3.12888 D7 3.13241 -0.00001 -0.00024 -0.00006 -0.00030 3.13211 D8 0.00516 -0.00001 -0.00028 0.00002 -0.00026 0.00490 D9 -0.78019 0.00000 0.00243 0.00023 0.00266 -0.77753 D10 2.37475 0.00000 0.00243 0.00037 0.00280 2.37756 D11 2.37483 0.00000 0.00240 0.00030 0.00270 2.37753 D12 -0.75341 0.00001 0.00239 0.00045 0.00284 -0.75057 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003270 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-3.916021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528619 -0.866909 -1.497122 2 1 0 -3.533177 -0.470772 -1.359907 3 1 0 -4.731201 -1.170292 -2.514861 4 6 0 -7.586673 -1.221005 -1.675256 5 1 0 -8.583415 -1.625382 -1.773425 6 1 0 -7.322374 -0.538131 -2.470675 7 6 0 -6.768783 -1.528271 -0.667952 8 1 0 -7.073329 -2.217331 0.125057 9 6 0 -5.414469 -0.977897 -0.506676 10 1 0 -5.171646 -0.668576 0.514004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080119 0.000000 3 H 1.081144 1.805134 0.000000 4 C 3.083636 4.134383 2.976781 0.000000 5 H 4.134368 5.197021 3.949226 1.080118 0.000000 6 H 2.976738 3.949222 2.667537 1.081139 1.805131 7 C 2.478560 3.473651 2.773258 1.333423 2.127062 8 H 3.306154 4.217613 3.681171 2.120687 2.496998 9 C 1.333429 2.127073 2.129947 2.478537 3.473631 10 H 2.120719 2.497048 3.101569 3.306114 4.217580 6 7 8 9 10 6 H 0.000000 7 C 2.129941 0.000000 8 H 3.101542 1.093808 0.000000 9 C 2.773227 1.470744 2.164971 0.000000 10 H 3.681162 2.164935 2.483208 1.093815 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 1.538436 -0.477860 0.102138 2 1 0 2.595883 -0.457873 -0.117094 3 1 0 1.213244 -1.404582 0.554143 4 6 0 -1.538424 -0.477864 -0.102164 5 1 0 -2.595857 -0.457924 0.117137 6 1 0 -1.213197 -1.404615 -0.554073 7 6 0 -0.719466 0.543236 0.152154 8 1 0 -1.085466 1.470236 0.602855 9 6 0 0.719452 0.543234 -0.152154 10 1 0 1.085403 1.470280 -0.602817 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150767 5.5945247 4.6169598 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 70.6103159475 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000058 0.000002 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) = 0.464522501566E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 -0.000001084 -0.000016931 -0.000003342 2 1 -0.000003428 0.000005430 -0.000000244 3 1 -0.000000756 0.000005234 0.000001901 4 6 -0.000000579 0.000005649 -0.000010959 5 1 0.000000231 -0.000000824 -0.000000242 6 1 -0.000001301 0.000001418 0.000001106 7 6 -0.000018891 -0.000026577 0.000012559 8 1 0.000002979 0.000010267 -0.000009649 9 6 0.000021333 0.000018490 0.000027116 10 1 0.000001497 -0.000002155 -0.000018244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027116 RMS 0.000011299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020727 RMS 0.000007168 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.04D-07 DEPred=-3.92D-08 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.62D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.02159 0.02663 0.02682 0.02696 Eigenvalues --- 0.03051 0.04715 0.12036 0.14651 0.15915 Eigenvalues --- 0.15998 0.16003 0.16103 0.17179 0.20800 Eigenvalues --- 0.31934 0.36399 0.37230 0.37234 0.37253 Eigenvalues --- 0.37364 0.50596 0.73194 0.80688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.77516672D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98403 0.12667 -0.38313 0.29041 -0.01798 Iteration 1 RMS(Cart)= 0.00024059 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04113 0.00000 -0.00001 0.00000 -0.00001 2.04112 R2 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R3 2.51982 0.00000 0.00002 -0.00002 -0.00001 2.51981 R4 2.04113 0.00000 -0.00001 0.00000 0.00000 2.04112 R5 2.04306 0.00000 -0.00001 0.00000 0.00000 2.04305 R6 2.51980 0.00001 0.00003 -0.00002 0.00001 2.51982 R7 2.06700 -0.00001 -0.00009 0.00000 -0.00009 2.06691 R8 2.77930 0.00002 0.00001 0.00005 0.00006 2.77936 R9 2.06701 -0.00002 -0.00004 -0.00003 -0.00007 2.06694 A1 1.97707 0.00000 0.00001 0.00000 0.00001 1.97708 A2 2.15128 0.00000 0.00000 -0.00001 -0.00001 2.15126 A3 2.15481 0.00000 -0.00001 0.00001 0.00001 2.15482 A4 1.97707 0.00000 -0.00001 0.00000 -0.00001 1.97707 A5 2.15127 0.00000 0.00001 -0.00001 0.00000 2.15127 A6 2.15482 0.00000 0.00000 0.00001 0.00000 2.15482 A7 2.12007 0.00000 0.00008 -0.00001 0.00007 2.12014 A8 2.16690 -0.00001 -0.00009 -0.00001 -0.00011 2.16679 A9 1.99613 0.00001 0.00002 0.00002 0.00004 1.99617 A10 2.16693 -0.00001 -0.00007 -0.00003 -0.00010 2.16683 A11 2.12011 0.00000 0.00001 0.00000 0.00001 2.12011 A12 1.99607 0.00001 0.00006 0.00003 0.00009 1.99617 D1 -3.12879 -0.00001 -0.00015 -0.00001 -0.00016 -3.12895 D2 -0.00161 0.00000 -0.00012 -0.00002 -0.00014 -0.00175 D3 0.00477 0.00000 0.00002 0.00004 0.00006 0.00483 D4 3.13195 0.00000 0.00006 0.00002 0.00008 3.13203 D5 -0.00167 0.00000 -0.00002 -0.00003 -0.00004 -0.00172 D6 -3.12888 0.00000 -0.00002 0.00000 -0.00002 -3.12891 D7 3.13211 0.00000 -0.00001 -0.00006 -0.00007 3.13204 D8 0.00490 0.00000 -0.00001 -0.00004 -0.00005 0.00485 D9 -0.77753 0.00000 -0.00044 0.00003 -0.00042 -0.77795 D10 2.37756 0.00000 -0.00048 0.00004 -0.00044 2.37712 D11 2.37753 0.00000 -0.00045 0.00005 -0.00040 2.37713 D12 -0.75057 0.00000 -0.00048 0.00006 -0.00042 -0.75099 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-5.235390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4707 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2779 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.259 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4617 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.278 -DE/DX = 0.0 ! ! A5 A(5,4,7) 123.2585 -DE/DX = 0.0 ! ! A6 A(6,4,7) 123.4621 -DE/DX = 0.0 ! ! A7 A(4,7,8) 121.4711 -DE/DX = 0.0 ! ! A8 A(4,7,9) 124.1543 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.37 -DE/DX = 0.0 ! ! A10 A(1,9,7) 124.1558 -DE/DX = 0.0 ! ! A11 A(1,9,10) 121.4731 -DE/DX = 0.0 ! ! A12 A(7,9,10) 114.3665 -DE/DX = 0.0 ! ! D1 D(2,1,9,7) -179.2666 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) -0.0923 -DE/DX = 0.0 ! ! D3 D(3,1,9,7) 0.2733 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) 179.4476 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -0.0958 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -179.2719 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) 179.4569 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) 0.2808 -DE/DX = 0.0 ! ! D9 D(4,7,9,1) -44.5491 -DE/DX = 0.0 ! ! D10 D(4,7,9,10) 136.224 -DE/DX = 0.0 ! ! D11 D(8,7,9,1) 136.2224 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) -43.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528619 -0.866909 -1.497122 2 1 0 -3.533177 -0.470772 -1.359907 3 1 0 -4.731201 -1.170292 -2.514861 4 6 0 -7.586673 -1.221005 -1.675256 5 1 0 -8.583415 -1.625382 -1.773425 6 1 0 -7.322374 -0.538131 -2.470675 7 6 0 -6.768783 -1.528271 -0.667952 8 1 0 -7.073329 -2.217331 0.125057 9 6 0 -5.414469 -0.977897 -0.506676 10 1 0 -5.171646 -0.668576 0.514004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080119 0.000000 3 H 1.081144 1.805134 0.000000 4 C 3.083636 4.134383 2.976781 0.000000 5 H 4.134368 5.197021 3.949226 1.080118 0.000000 6 H 2.976738 3.949222 2.667537 1.081139 1.805131 7 C 2.478560 3.473651 2.773258 1.333423 2.127062 8 H 3.306154 4.217613 3.681171 2.120687 2.496998 9 C 1.333429 2.127073 2.129947 2.478537 3.473631 10 H 2.120719 2.497048 3.101569 3.306114 4.217580 6 7 8 9 10 6 H 0.000000 7 C 2.129941 0.000000 8 H 3.101542 1.093808 0.000000 9 C 2.773227 1.470744 2.164971 0.000000 10 H 3.681162 2.164935 2.483208 1.093815 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 1.538436 -0.477860 0.102138 2 1 0 2.595883 -0.457873 -0.117094 3 1 0 1.213244 -1.404582 0.554143 4 6 0 -1.538424 -0.477864 -0.102164 5 1 0 -2.595857 -0.457924 0.117137 6 1 0 -1.213197 -1.404615 -0.554073 7 6 0 -0.719466 0.543236 0.152154 8 1 0 -1.085466 1.470236 0.602855 9 6 0 0.719452 0.543234 -0.152154 10 1 0 1.085403 1.470280 -0.602817 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150767 5.5945247 4.6169598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68310 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15999 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68310 -0.61423 1 1 C 1S 0.36779 0.47759 0.37312 0.22775 -0.04131 2 1PX -0.11686 -0.02858 0.10601 0.12957 -0.34815 3 1PY 0.10337 0.09707 -0.13103 -0.29627 -0.14096 4 1PZ -0.02201 -0.02762 0.01882 0.11758 0.09457 5 2 H 1S 0.12215 0.21094 0.22885 0.17468 -0.25329 6 3 H 1S 0.14535 0.17416 0.22755 0.26517 0.14755 7 4 C 1S 0.36782 -0.47757 0.37312 -0.22775 -0.04133 8 1PX 0.11686 -0.02857 -0.10601 0.12954 0.34818 9 1PY 0.10338 -0.09706 -0.13103 0.29629 -0.14092 10 1PZ 0.02202 -0.02763 -0.01881 0.11757 -0.09456 11 5 H 1S 0.12216 -0.21093 0.22886 -0.17466 -0.25331 12 6 H 1S 0.14536 -0.17415 0.22755 -0.26518 0.14753 13 7 C 1S 0.50841 -0.32404 -0.28403 0.30964 0.00229 14 1PX 0.05420 0.22631 -0.23246 -0.14601 0.29114 15 1PY -0.08924 0.10313 -0.23132 0.13395 -0.30511 16 1PZ -0.03968 0.01369 -0.01212 0.12947 -0.11782 17 8 H 1S 0.18136 -0.13799 -0.19872 0.27752 -0.26568 18 9 C 1S 0.50839 0.32407 -0.28403 -0.30964 0.00226 19 1PX -0.05422 0.22631 0.23246 -0.14598 -0.29115 20 1PY -0.08923 -0.10313 -0.23133 -0.13393 -0.30512 21 1PZ 0.03968 0.01369 0.01212 0.12946 0.11781 22 10 H 1S 0.18135 0.13799 -0.19873 -0.27750 -0.26569 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S -0.01896 -0.01254 -0.01538 -0.00804 -0.04586 2 1PX -0.15645 0.44850 -0.19208 0.31087 0.14275 3 1PY 0.40274 -0.07122 -0.38447 0.11582 0.06691 4 1PZ -0.16557 -0.15122 0.08585 -0.12725 0.42743 5 2 H 1S -0.09525 0.32550 -0.17131 0.27259 0.01831 6 3 H 1S -0.27100 -0.09261 0.31048 -0.21707 0.04660 7 4 C 1S -0.01896 0.01255 0.01539 -0.00804 0.04584 8 1PX 0.15638 0.44849 -0.19211 -0.31087 0.14277 9 1PY 0.40274 0.07129 0.38448 0.11579 -0.06689 10 1PZ 0.16556 -0.15120 0.08583 0.12727 0.42743 11 5 H 1S -0.09520 -0.32550 0.17132 0.27259 -0.01832 12 6 H 1S -0.27101 0.09256 -0.31050 -0.21706 -0.04660 13 7 C 1S 0.00866 0.05358 -0.08176 0.05076 -0.02547 14 1PX -0.31056 -0.04399 -0.06032 0.40071 0.08546 15 1PY -0.30623 -0.24140 -0.20676 -0.14851 -0.32676 16 1PZ -0.00015 -0.24769 -0.25019 -0.11108 0.38980 17 8 H 1S -0.11283 -0.17837 -0.25742 -0.23392 -0.14549 18 9 C 1S 0.00867 -0.05359 0.08176 0.05076 0.02547 19 1PX 0.31057 -0.04396 -0.06033 -0.40070 0.08549 20 1PY -0.30627 0.24136 0.20676 -0.14852 0.32675 21 1PZ 0.00015 -0.24768 -0.25016 0.11111 0.38981 22 10 H 1S -0.11286 0.17835 0.25740 -0.23394 0.14549 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15999 0.19573 1 1 C 1S -0.02266 0.02394 -0.03304 0.00373 -0.08191 2 1PX -0.07049 0.07663 0.10627 0.13604 0.01766 3 1PY -0.23467 0.23111 0.13202 0.00098 -0.29743 4 1PZ -0.49382 0.48064 0.40996 -0.03067 0.09033 5 2 H 1S 0.01037 -0.00731 0.01034 -0.21665 0.08775 6 3 H 1S 0.00857 0.00158 -0.00257 0.09534 -0.25137 7 4 C 1S -0.02268 -0.02397 -0.03301 -0.00372 -0.08192 8 1PX 0.07050 0.07664 -0.10628 0.13605 -0.01762 9 1PY -0.23464 -0.23109 0.13200 -0.00095 -0.29742 10 1PZ 0.49382 0.48064 -0.40998 -0.03067 -0.09032 11 5 H 1S 0.01038 0.00733 0.01033 0.21665 0.08779 12 6 H 1S 0.00856 -0.00157 -0.00259 -0.09532 -0.25136 13 7 C 1S 0.00547 0.00902 0.00687 0.27190 -0.03605 14 1PX 0.07220 -0.08602 0.09139 0.57613 -0.04515 15 1PY -0.11059 0.16862 -0.21608 -0.02109 -0.35065 16 1PZ 0.41746 -0.41346 0.49326 -0.12128 -0.20119 17 8 H 1S 0.06051 0.04695 0.06010 0.05921 0.39837 18 9 C 1S 0.00547 -0.00901 0.00688 -0.27189 -0.03606 19 1PX -0.07220 -0.08602 -0.09139 0.57612 0.04521 20 1PY -0.11057 -0.16861 -0.21607 0.02113 -0.35066 21 1PZ -0.41748 -0.41347 -0.49326 -0.12131 0.20117 22 10 H 1S 0.06053 -0.04695 0.06009 -0.05925 0.39836 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07961 -0.19042 0.09225 -0.17769 0.40722 2 1PX -0.07992 0.22670 -0.44248 -0.37078 0.11896 3 1PY -0.18233 -0.36107 0.12666 -0.07883 0.09185 4 1PZ 0.10767 0.11593 0.04468 0.10390 -0.05633 5 2 H 1S 0.04510 -0.02366 0.34983 0.46000 -0.39240 6 3 H 1S -0.30241 -0.13369 -0.13409 -0.08340 -0.15137 7 4 C 1S -0.07956 0.19035 0.09234 0.17712 0.40750 8 1PX -0.07981 0.22655 0.44259 -0.37055 -0.11951 9 1PY 0.18237 0.36102 0.12675 0.07857 0.09199 10 1PZ 0.10764 0.11594 -0.04467 0.10378 0.05653 11 5 H 1S -0.04503 0.02357 0.34986 -0.45938 -0.39311 12 6 H 1S 0.30236 0.13375 -0.13413 0.08349 -0.15123 13 7 C 1S 0.24534 -0.39066 -0.26648 0.04310 -0.23188 14 1PX 0.04802 0.15178 0.17600 0.22226 0.20520 15 1PY 0.29869 0.22531 0.14660 -0.12033 0.03913 16 1PZ 0.07863 0.03271 0.04453 -0.08815 -0.00866 17 8 H 1S -0.43710 0.15030 0.10880 0.14920 0.18357 18 9 C 1S -0.24543 0.39079 -0.26626 -0.04269 -0.23189 19 1PX 0.04796 0.15187 -0.17597 0.22261 -0.20484 20 1PY -0.29866 -0.22535 0.14659 0.12032 0.03932 21 1PZ 0.07860 0.03271 -0.04453 -0.08818 0.00851 22 10 H 1S 0.43714 -0.15038 0.10863 -0.14956 0.18328 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20154 0.37800 2 1PX 0.07836 -0.06676 3 1PY 0.30201 -0.14902 4 1PZ -0.14608 0.06867 5 2 H 1S 0.02456 -0.16871 6 3 H 1S 0.42502 -0.40840 7 4 C 1S -0.20141 -0.37806 8 1PX -0.07847 -0.06678 9 1PY 0.30203 0.14909 10 1PZ 0.14608 0.06867 11 5 H 1S 0.02438 0.16874 12 6 H 1S 0.42497 0.40850 13 7 C 1S -0.17914 -0.01337 14 1PX 0.11243 -0.02096 15 1PY -0.15708 -0.28340 16 1PZ -0.10929 -0.08048 17 8 H 1S 0.27954 0.20739 18 9 C 1S -0.17915 0.01335 19 1PX -0.11233 -0.02098 20 1PY -0.15712 0.28337 21 1PZ 0.10928 -0.08046 22 10 H 1S 0.27953 -0.20735 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05134 0.04588 1.06595 4 1PZ 0.00987 -0.02894 -0.02952 1.04953 5 2 H 1S 0.55680 0.79039 0.04350 -0.17553 0.85116 6 3 H 1S 0.55356 -0.27012 -0.68639 0.34049 -0.00047 7 4 C 1S -0.01061 0.01276 0.01818 0.03162 0.00387 8 1PX -0.01276 0.00768 -0.00471 -0.00011 0.00205 9 1PY 0.01817 0.00471 0.04763 0.09508 -0.00699 10 1PZ -0.03161 -0.00011 -0.09508 -0.13947 0.00999 11 5 H 1S 0.00386 -0.00205 -0.00700 -0.00999 0.00861 12 6 H 1S 0.00229 -0.00958 -0.00111 -0.00728 -0.00279 13 7 C 1S -0.00452 0.01840 0.00051 -0.01514 0.05261 14 1PX -0.01082 0.02879 -0.00663 0.00265 0.07809 15 1PY 0.00786 0.00176 -0.01069 -0.03008 -0.00601 16 1PZ 0.00458 -0.02114 0.01217 -0.01010 -0.01769 17 8 H 1S 0.03271 -0.04103 0.00364 -0.07032 -0.01135 18 9 C 1S 0.32542 -0.32351 0.38964 -0.09254 -0.01424 19 1PX 0.30038 -0.11405 0.39571 0.05570 0.00120 20 1PY -0.39595 0.40489 -0.19132 0.40196 0.00992 21 1PZ 0.09583 0.05714 0.39936 0.79985 -0.00281 22 10 H 1S -0.00798 0.00465 -0.02167 0.01317 -0.02233 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00229 1.11920 8 1PX 0.00958 -0.03934 1.09644 9 1PY -0.00110 -0.05134 -0.04588 1.06595 10 1PZ 0.00728 -0.00988 -0.02894 0.02952 1.04953 11 5 H 1S -0.00279 0.55679 -0.79039 0.04348 0.17555 12 6 H 1S 0.01503 0.55356 0.27014 -0.68640 -0.34045 13 7 C 1S -0.01915 0.32542 0.32350 0.38965 0.09254 14 1PX -0.02847 -0.30038 -0.11403 -0.39571 0.05570 15 1PY 0.00013 -0.39594 -0.40489 -0.19133 -0.40198 16 1PZ 0.00392 -0.09588 0.05714 -0.39935 0.79984 17 8 H 1S 0.00638 -0.00798 -0.00465 -0.02167 -0.01317 18 9 C 1S 0.00429 -0.00452 -0.01840 0.00051 0.01514 19 1PX -0.01144 0.01082 0.02879 0.00663 0.00265 20 1PY 0.01451 0.00786 -0.00176 -0.01069 0.03009 21 1PZ -0.00337 -0.00458 -0.02114 -0.01217 -0.01010 22 10 H 1S 0.08891 0.03271 0.04103 0.00364 0.07033 11 12 13 14 15 11 5 H 1S 0.85116 12 6 H 1S -0.00047 0.84622 13 7 C 1S -0.01424 0.00429 1.10585 14 1PX -0.00119 0.01144 -0.01170 0.97876 15 1PY 0.00992 0.01451 0.05838 -0.02668 1.03800 16 1PZ 0.00282 0.00338 0.02510 -0.00893 0.03113 17 8 H 1S -0.02233 0.08891 0.56272 -0.27292 0.68042 18 9 C 1S 0.05261 -0.01915 0.26149 0.46088 -0.02300 19 1PX -0.07809 0.02847 -0.46088 -0.63712 0.02244 20 1PY -0.00601 0.00013 -0.02301 -0.02245 0.09257 21 1PZ 0.01768 -0.00392 0.10652 0.18293 -0.01956 22 10 H 1S -0.01135 0.00638 -0.02064 -0.02967 0.01341 16 17 18 19 20 16 1PZ 0.99011 17 8 H 1S 0.32738 0.85877 18 9 C 1S -0.10652 -0.02064 1.10585 19 1PX 0.18292 0.02968 0.01170 0.97876 20 1PY 0.01956 0.01341 0.05838 0.02668 1.03800 21 1PZ 0.18122 0.01623 -0.02510 -0.00893 -0.03114 22 10 H 1S -0.01623 -0.00241 0.56272 0.27291 0.68043 21 22 21 1PZ 0.99011 22 10 H 1S -0.32736 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06595 4 1PZ 0.00000 0.00000 0.00000 1.04953 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.84622 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.09644 9 1PY 0.00000 0.00000 0.00000 1.06595 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.85116 12 6 H 1S 0.00000 0.84622 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03800 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99011 17 8 H 1S 0.00000 0.85877 18 9 C 1S 0.00000 0.00000 1.10585 19 1PX 0.00000 0.00000 0.00000 0.97876 20 1PY 0.00000 0.00000 0.00000 0.00000 1.03800 21 1PZ 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 1PZ 0.99011 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06595 4 1PZ 1.04953 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.11920 8 1PX 1.09644 9 1PY 1.06595 10 1PZ 1.04953 11 5 H 1S 0.85116 12 6 H 1S 0.84622 13 7 C 1S 1.10585 14 1PX 0.97876 15 1PY 1.03800 16 1PZ 0.99011 17 8 H 1S 0.85877 18 9 C 1S 1.10585 19 1PX 0.97876 20 1PY 1.03800 21 1PZ 0.99011 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331115 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846224 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331116 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112728 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 C 0.000000 0.000000 4.112723 0.000000 10 H 0.000000 0.000000 0.000000 0.858774 Mulliken charges: 1 1 C -0.331115 2 H 0.148839 3 H 0.153776 4 C -0.331116 5 H 0.148838 6 H 0.153777 7 C -0.112728 8 H 0.141227 9 C -0.112723 10 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028500 4 C -0.028502 7 C 0.028499 9 C 0.028503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0002 Tot= 0.1428 N-N= 7.061031594747D+01 E-N=-1.143411314107D+02 KE=-1.311228525329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034302 -1.013614 2 O -0.942010 -0.919938 3 O -0.802831 -0.789248 4 O -0.683102 -0.673556 5 O -0.614230 -0.577717 6 O -0.544823 -0.475388 7 O -0.536698 -0.498297 8 O -0.471831 -0.460839 9 O -0.434990 -0.423356 10 O -0.413349 -0.383769 11 O -0.358989 -0.340421 12 V 0.019427 -0.241457 13 V 0.063610 -0.213459 14 V 0.159989 -0.164500 15 V 0.195732 -0.190168 16 V 0.210836 -0.215707 17 V 0.214465 -0.145209 18 V 0.217530 -0.160806 19 V 0.232870 -0.178385 20 V 0.233337 -0.205539 21 V 0.235890 -0.192313 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311228525329D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|HYT215|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-4.5286186036,-0.8669088002,-1.49712 23814|H,-3.5331770281,-0.4707721843,-1.3599072201|H,-4.7312014134,-1.1 702919278,-2.5148609367|C,-7.5866725669,-1.2210049383,-1.6752557499|H, -8.5834154747,-1.6253815478,-1.7734250162|H,-7.3223740087,-0.538131066 4,-2.4706747347|C,-6.7687827099,-1.5282711718,-0.6679522069|H,-7.07332 8859,-2.2173306692,0.1250573444|C,-5.4144689116,-0.9778970905,-0.50667 62909|H,-5.1716456141,-0.6685760437,0.5140040723||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0464523|RMSD=4.971e-009|RMSF=1.130e-005|Dipole=-0. 0018489,-0.0115755,0.0549621|PG=C01 [X(C4H6)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:31:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5286186036,-0.8669088002,-1.4971223814 H,0,-3.5331770281,-0.4707721843,-1.3599072201 H,0,-4.7312014134,-1.1702919278,-2.5148609367 C,0,-7.5866725669,-1.2210049383,-1.6752557499 H,0,-8.5834154747,-1.6253815478,-1.7734250162 H,0,-7.3223740087,-0.5381310664,-2.4706747347 C,0,-6.7687827099,-1.5282711718,-0.6679522069 H,0,-7.073328859,-2.2173306692,0.1250573444 C,0,-5.4144689116,-0.9778970905,-0.5066762909 H,0,-5.1716456141,-0.6685760437,0.5140040723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4707 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2779 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.259 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.4617 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.278 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 123.2585 calculate D2E/DX2 analytically ! ! A6 A(6,4,7) 123.4621 calculate D2E/DX2 analytically ! ! A7 A(4,7,8) 121.4711 calculate D2E/DX2 analytically ! ! A8 A(4,7,9) 124.1543 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.37 calculate D2E/DX2 analytically ! ! A10 A(1,9,7) 124.1558 calculate D2E/DX2 analytically ! ! A11 A(1,9,10) 121.4731 calculate D2E/DX2 analytically ! ! A12 A(7,9,10) 114.3665 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,7) -179.2666 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,10) -0.0923 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,7) 0.2733 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,10) 179.4476 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) -0.0958 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) -179.2719 calculate D2E/DX2 analytically ! ! D7 D(6,4,7,8) 179.4569 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,9) 0.2808 calculate D2E/DX2 analytically ! ! D9 D(4,7,9,1) -44.5491 calculate D2E/DX2 analytically ! ! D10 D(4,7,9,10) 136.224 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,1) 136.2224 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,10) -43.0046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528619 -0.866909 -1.497122 2 1 0 -3.533177 -0.470772 -1.359907 3 1 0 -4.731201 -1.170292 -2.514861 4 6 0 -7.586673 -1.221005 -1.675256 5 1 0 -8.583415 -1.625382 -1.773425 6 1 0 -7.322374 -0.538131 -2.470675 7 6 0 -6.768783 -1.528271 -0.667952 8 1 0 -7.073329 -2.217331 0.125057 9 6 0 -5.414469 -0.977897 -0.506676 10 1 0 -5.171646 -0.668576 0.514004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080119 0.000000 3 H 1.081144 1.805134 0.000000 4 C 3.083636 4.134383 2.976781 0.000000 5 H 4.134368 5.197021 3.949226 1.080118 0.000000 6 H 2.976738 3.949222 2.667537 1.081139 1.805131 7 C 2.478560 3.473651 2.773258 1.333423 2.127062 8 H 3.306154 4.217613 3.681171 2.120687 2.496998 9 C 1.333429 2.127073 2.129947 2.478537 3.473631 10 H 2.120719 2.497048 3.101569 3.306114 4.217580 6 7 8 9 10 6 H 0.000000 7 C 2.129941 0.000000 8 H 3.101542 1.093808 0.000000 9 C 2.773227 1.470744 2.164971 0.000000 10 H 3.681162 2.164935 2.483208 1.093815 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 1.538436 -0.477860 0.102138 2 1 0 2.595883 -0.457873 -0.117094 3 1 0 1.213244 -1.404582 0.554143 4 6 0 -1.538424 -0.477864 -0.102164 5 1 0 -2.595857 -0.457924 0.117137 6 1 0 -1.213197 -1.404615 -0.554073 7 6 0 -0.719466 0.543236 0.152154 8 1 0 -1.085466 1.470236 0.602855 9 6 0 0.719452 0.543234 -0.152154 10 1 0 1.085403 1.470280 -0.602817 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150767 5.5945247 4.6169598 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907222762072 -0.903024639243 0.193013025539 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 4.905507767512 -0.865255090508 -0.221275850367 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 2.292698686112 -2.654276200126 1.047178705548 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 -2.907200906531 -0.903032164760 -0.193061128211 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 -4.905458917982 -0.865350555197 0.221356982526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.292609131246 -2.654337045990 -1.047045619153 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 C7 Shell 7 SP 6 bf 13 - 16 -1.359592823532 1.026567620297 0.287529284726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.051233854042 2.778342557866 1.139230280921 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 C9 Shell 9 SP 6 bf 18 - 21 1.359567658400 1.026564210348 -0.287528732382 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 H10 Shell 10 S 6 bf 22 - 22 2.051115307188 2.778426174098 -1.139159197504 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 70.6103159475 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-18-buta2.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) = 0.464522501566E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68310 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15999 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68310 -0.61423 1 1 C 1S 0.36779 0.47759 0.37312 0.22775 -0.04131 2 1PX -0.11686 -0.02858 0.10601 0.12957 -0.34815 3 1PY 0.10337 0.09707 -0.13103 -0.29627 -0.14096 4 1PZ -0.02201 -0.02762 0.01882 0.11758 0.09457 5 2 H 1S 0.12215 0.21094 0.22885 0.17468 -0.25329 6 3 H 1S 0.14535 0.17416 0.22755 0.26517 0.14755 7 4 C 1S 0.36782 -0.47757 0.37312 -0.22775 -0.04133 8 1PX 0.11686 -0.02857 -0.10601 0.12954 0.34818 9 1PY 0.10338 -0.09706 -0.13103 0.29629 -0.14092 10 1PZ 0.02202 -0.02763 -0.01881 0.11757 -0.09456 11 5 H 1S 0.12216 -0.21093 0.22886 -0.17466 -0.25331 12 6 H 1S 0.14536 -0.17415 0.22755 -0.26518 0.14753 13 7 C 1S 0.50841 -0.32404 -0.28403 0.30964 0.00229 14 1PX 0.05420 0.22631 -0.23246 -0.14601 0.29114 15 1PY -0.08924 0.10313 -0.23132 0.13395 -0.30511 16 1PZ -0.03968 0.01369 -0.01212 0.12947 -0.11782 17 8 H 1S 0.18136 -0.13799 -0.19872 0.27752 -0.26568 18 9 C 1S 0.50839 0.32407 -0.28403 -0.30964 0.00226 19 1PX -0.05422 0.22631 0.23246 -0.14598 -0.29115 20 1PY -0.08923 -0.10313 -0.23133 -0.13393 -0.30512 21 1PZ 0.03968 0.01369 0.01212 0.12946 0.11781 22 10 H 1S 0.18135 0.13799 -0.19873 -0.27750 -0.26569 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S -0.01896 -0.01254 -0.01538 -0.00804 -0.04586 2 1PX -0.15645 0.44850 -0.19208 0.31087 0.14275 3 1PY 0.40274 -0.07122 -0.38447 0.11582 0.06691 4 1PZ -0.16557 -0.15122 0.08585 -0.12725 0.42743 5 2 H 1S -0.09525 0.32550 -0.17131 0.27259 0.01831 6 3 H 1S -0.27100 -0.09261 0.31048 -0.21707 0.04660 7 4 C 1S -0.01896 0.01255 0.01539 -0.00804 0.04584 8 1PX 0.15638 0.44849 -0.19211 -0.31087 0.14277 9 1PY 0.40274 0.07129 0.38448 0.11579 -0.06689 10 1PZ 0.16556 -0.15120 0.08583 0.12727 0.42743 11 5 H 1S -0.09520 -0.32550 0.17132 0.27259 -0.01832 12 6 H 1S -0.27101 0.09256 -0.31050 -0.21706 -0.04660 13 7 C 1S 0.00866 0.05358 -0.08176 0.05076 -0.02547 14 1PX -0.31056 -0.04399 -0.06032 0.40071 0.08546 15 1PY -0.30623 -0.24140 -0.20676 -0.14851 -0.32676 16 1PZ -0.00015 -0.24769 -0.25019 -0.11108 0.38980 17 8 H 1S -0.11283 -0.17837 -0.25742 -0.23392 -0.14549 18 9 C 1S 0.00867 -0.05359 0.08176 0.05076 0.02547 19 1PX 0.31057 -0.04396 -0.06033 -0.40070 0.08549 20 1PY -0.30627 0.24136 0.20676 -0.14852 0.32675 21 1PZ 0.00015 -0.24768 -0.25016 0.11111 0.38981 22 10 H 1S -0.11286 0.17835 0.25740 -0.23394 0.14549 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15999 0.19573 1 1 C 1S -0.02266 0.02394 -0.03304 0.00373 -0.08191 2 1PX -0.07049 0.07663 0.10627 0.13604 0.01766 3 1PY -0.23467 0.23111 0.13202 0.00098 -0.29743 4 1PZ -0.49382 0.48064 0.40996 -0.03067 0.09033 5 2 H 1S 0.01037 -0.00731 0.01034 -0.21665 0.08775 6 3 H 1S 0.00857 0.00158 -0.00257 0.09534 -0.25137 7 4 C 1S -0.02268 -0.02397 -0.03301 -0.00372 -0.08192 8 1PX 0.07050 0.07664 -0.10628 0.13605 -0.01762 9 1PY -0.23464 -0.23109 0.13200 -0.00095 -0.29742 10 1PZ 0.49382 0.48064 -0.40998 -0.03067 -0.09032 11 5 H 1S 0.01038 0.00733 0.01033 0.21665 0.08779 12 6 H 1S 0.00856 -0.00157 -0.00259 -0.09532 -0.25136 13 7 C 1S 0.00547 0.00902 0.00687 0.27190 -0.03605 14 1PX 0.07220 -0.08602 0.09139 0.57613 -0.04515 15 1PY -0.11059 0.16862 -0.21608 -0.02109 -0.35065 16 1PZ 0.41746 -0.41346 0.49326 -0.12128 -0.20119 17 8 H 1S 0.06051 0.04695 0.06010 0.05921 0.39837 18 9 C 1S 0.00547 -0.00901 0.00688 -0.27189 -0.03606 19 1PX -0.07220 -0.08602 -0.09139 0.57612 0.04521 20 1PY -0.11057 -0.16861 -0.21607 0.02113 -0.35066 21 1PZ -0.41748 -0.41347 -0.49326 -0.12131 0.20117 22 10 H 1S 0.06053 -0.04695 0.06009 -0.05925 0.39836 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07961 -0.19042 0.09225 -0.17769 0.40722 2 1PX -0.07992 0.22670 -0.44248 -0.37078 0.11896 3 1PY -0.18233 -0.36107 0.12666 -0.07883 0.09185 4 1PZ 0.10767 0.11593 0.04468 0.10390 -0.05633 5 2 H 1S 0.04510 -0.02366 0.34983 0.46000 -0.39240 6 3 H 1S -0.30241 -0.13369 -0.13409 -0.08340 -0.15137 7 4 C 1S -0.07956 0.19035 0.09234 0.17712 0.40750 8 1PX -0.07981 0.22655 0.44259 -0.37055 -0.11951 9 1PY 0.18237 0.36102 0.12675 0.07857 0.09199 10 1PZ 0.10764 0.11594 -0.04467 0.10378 0.05653 11 5 H 1S -0.04503 0.02357 0.34986 -0.45938 -0.39311 12 6 H 1S 0.30236 0.13375 -0.13413 0.08349 -0.15123 13 7 C 1S 0.24534 -0.39066 -0.26648 0.04310 -0.23188 14 1PX 0.04802 0.15178 0.17600 0.22226 0.20520 15 1PY 0.29869 0.22531 0.14660 -0.12033 0.03913 16 1PZ 0.07863 0.03271 0.04453 -0.08815 -0.00866 17 8 H 1S -0.43710 0.15030 0.10880 0.14920 0.18357 18 9 C 1S -0.24543 0.39079 -0.26626 -0.04269 -0.23189 19 1PX 0.04796 0.15187 -0.17597 0.22261 -0.20484 20 1PY -0.29866 -0.22535 0.14659 0.12032 0.03932 21 1PZ 0.07860 0.03271 -0.04453 -0.08818 0.00851 22 10 H 1S 0.43714 -0.15038 0.10863 -0.14956 0.18328 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20154 0.37800 2 1PX 0.07836 -0.06676 3 1PY 0.30201 -0.14902 4 1PZ -0.14608 0.06867 5 2 H 1S 0.02456 -0.16871 6 3 H 1S 0.42502 -0.40840 7 4 C 1S -0.20141 -0.37806 8 1PX -0.07847 -0.06678 9 1PY 0.30203 0.14909 10 1PZ 0.14608 0.06867 11 5 H 1S 0.02438 0.16874 12 6 H 1S 0.42497 0.40850 13 7 C 1S -0.17914 -0.01337 14 1PX 0.11243 -0.02096 15 1PY -0.15708 -0.28340 16 1PZ -0.10929 -0.08048 17 8 H 1S 0.27954 0.20739 18 9 C 1S -0.17915 0.01335 19 1PX -0.11233 -0.02098 20 1PY -0.15712 0.28337 21 1PZ 0.10928 -0.08046 22 10 H 1S 0.27953 -0.20735 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05134 0.04588 1.06595 4 1PZ 0.00987 -0.02894 -0.02952 1.04953 5 2 H 1S 0.55680 0.79039 0.04350 -0.17553 0.85116 6 3 H 1S 0.55356 -0.27012 -0.68639 0.34049 -0.00047 7 4 C 1S -0.01061 0.01276 0.01818 0.03162 0.00387 8 1PX -0.01276 0.00768 -0.00471 -0.00011 0.00205 9 1PY 0.01817 0.00471 0.04763 0.09508 -0.00699 10 1PZ -0.03161 -0.00011 -0.09508 -0.13947 0.00999 11 5 H 1S 0.00386 -0.00205 -0.00700 -0.00999 0.00861 12 6 H 1S 0.00229 -0.00958 -0.00111 -0.00728 -0.00279 13 7 C 1S -0.00452 0.01840 0.00051 -0.01514 0.05261 14 1PX -0.01082 0.02879 -0.00663 0.00265 0.07809 15 1PY 0.00786 0.00176 -0.01069 -0.03008 -0.00601 16 1PZ 0.00458 -0.02114 0.01217 -0.01010 -0.01769 17 8 H 1S 0.03271 -0.04103 0.00364 -0.07032 -0.01135 18 9 C 1S 0.32542 -0.32351 0.38964 -0.09254 -0.01424 19 1PX 0.30038 -0.11405 0.39571 0.05570 0.00120 20 1PY -0.39595 0.40489 -0.19132 0.40196 0.00992 21 1PZ 0.09583 0.05714 0.39936 0.79985 -0.00281 22 10 H 1S -0.00798 0.00465 -0.02167 0.01317 -0.02233 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00229 1.11920 8 1PX 0.00958 -0.03934 1.09644 9 1PY -0.00110 -0.05134 -0.04588 1.06595 10 1PZ 0.00728 -0.00988 -0.02894 0.02952 1.04953 11 5 H 1S -0.00279 0.55679 -0.79039 0.04348 0.17555 12 6 H 1S 0.01503 0.55356 0.27014 -0.68640 -0.34045 13 7 C 1S -0.01915 0.32542 0.32350 0.38965 0.09254 14 1PX -0.02847 -0.30038 -0.11403 -0.39571 0.05570 15 1PY 0.00013 -0.39594 -0.40489 -0.19133 -0.40198 16 1PZ 0.00392 -0.09588 0.05714 -0.39935 0.79984 17 8 H 1S 0.00638 -0.00798 -0.00465 -0.02167 -0.01317 18 9 C 1S 0.00429 -0.00452 -0.01840 0.00051 0.01514 19 1PX -0.01144 0.01082 0.02879 0.00663 0.00265 20 1PY 0.01451 0.00786 -0.00176 -0.01069 0.03009 21 1PZ -0.00337 -0.00458 -0.02114 -0.01217 -0.01010 22 10 H 1S 0.08891 0.03271 0.04103 0.00364 0.07033 11 12 13 14 15 11 5 H 1S 0.85116 12 6 H 1S -0.00047 0.84622 13 7 C 1S -0.01424 0.00429 1.10585 14 1PX -0.00119 0.01144 -0.01170 0.97876 15 1PY 0.00992 0.01451 0.05838 -0.02668 1.03800 16 1PZ 0.00282 0.00338 0.02510 -0.00893 0.03113 17 8 H 1S -0.02233 0.08891 0.56272 -0.27292 0.68042 18 9 C 1S 0.05261 -0.01915 0.26149 0.46088 -0.02300 19 1PX -0.07809 0.02847 -0.46088 -0.63712 0.02244 20 1PY -0.00601 0.00013 -0.02301 -0.02245 0.09257 21 1PZ 0.01768 -0.00392 0.10652 0.18293 -0.01956 22 10 H 1S -0.01135 0.00638 -0.02064 -0.02967 0.01341 16 17 18 19 20 16 1PZ 0.99011 17 8 H 1S 0.32738 0.85877 18 9 C 1S -0.10652 -0.02064 1.10585 19 1PX 0.18292 0.02968 0.01170 0.97876 20 1PY 0.01956 0.01341 0.05838 0.02668 1.03800 21 1PZ 0.18122 0.01623 -0.02510 -0.00893 -0.03114 22 10 H 1S -0.01623 -0.00241 0.56272 0.27291 0.68043 21 22 21 1PZ 0.99011 22 10 H 1S -0.32736 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06595 4 1PZ 0.00000 0.00000 0.00000 1.04953 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.84622 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.09644 9 1PY 0.00000 0.00000 0.00000 1.06595 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 0.85116 12 6 H 1S 0.00000 0.84622 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03800 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99011 17 8 H 1S 0.00000 0.85877 18 9 C 1S 0.00000 0.00000 1.10585 19 1PX 0.00000 0.00000 0.00000 0.97876 20 1PY 0.00000 0.00000 0.00000 0.00000 1.03800 21 1PZ 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 1PZ 0.99011 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06595 4 1PZ 1.04953 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.11920 8 1PX 1.09644 9 1PY 1.06595 10 1PZ 1.04953 11 5 H 1S 0.85116 12 6 H 1S 0.84622 13 7 C 1S 1.10585 14 1PX 0.97876 15 1PY 1.03800 16 1PZ 0.99011 17 8 H 1S 0.85877 18 9 C 1S 1.10585 19 1PX 0.97876 20 1PY 1.03800 21 1PZ 0.99011 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331115 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846224 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331116 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112728 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 C 0.000000 0.000000 4.112723 0.000000 10 H 0.000000 0.000000 0.000000 0.858774 Mulliken charges: 1 1 C -0.331115 2 H 0.148839 3 H 0.153776 4 C -0.331116 5 H 0.148838 6 H 0.153777 7 C -0.112728 8 H 0.141227 9 C -0.112723 10 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028500 4 C -0.028502 7 C 0.028499 9 C 0.028503 APT charges: 1 1 C -0.427430 2 H 0.195540 3 H 0.168139 4 C -0.427431 5 H 0.195539 6 H 0.168139 7 C -0.085383 8 H 0.149127 9 C -0.085382 10 H 0.149124 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063751 4 C -0.063752 7 C 0.063743 9 C 0.063743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0002 Tot= 0.1428 N-N= 7.061031594747D+01 E-N=-1.143411314091D+02 KE=-1.311228525355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034302 -1.013614 2 O -0.942010 -0.919938 3 O -0.802831 -0.789248 4 O -0.683102 -0.673556 5 O -0.614230 -0.577717 6 O -0.544823 -0.475388 7 O -0.536698 -0.498297 8 O -0.471831 -0.460839 9 O -0.434990 -0.423356 10 O -0.413349 -0.383769 11 O -0.358989 -0.340421 12 V 0.019427 -0.241457 13 V 0.063610 -0.213459 14 V 0.159989 -0.164500 15 V 0.195732 -0.190168 16 V 0.210836 -0.215707 17 V 0.214465 -0.145209 18 V 0.217530 -0.160806 19 V 0.232870 -0.178385 20 V 0.233337 -0.205539 21 V 0.235890 -0.192313 22 V 0.242624 -0.195011 Total kinetic energy from orbitals=-1.311228525355D+01 Exact polarizability: 50.213 0.000 36.608 3.201 0.000 11.220 Approx polarizability: 30.374 0.000 29.172 1.593 0.000 7.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2141 -1.1943 -0.1068 0.3803 0.5717 4.4825 Low frequencies --- 78.0115 281.9429 431.4152 Diagonal vibrational polarizability: 1.8273248 2.9960597 5.6201408 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 -- 78.0114 281.9429 431.4152 Red. masses -- 1.6802 2.2355 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2001 0.7307 7.4242 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 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 3 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 4 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 5 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 6 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 7 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 8 1 0.15 -0.17 0.44 0.03 0.04 -0.24 0.12 -0.16 0.20 9 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 10 1 -0.15 -0.17 -0.44 -0.03 0.04 0.24 0.12 0.16 0.20 4 5 6 A A A Frequencies -- 601.6598 675.2285 915.4205 Red. masses -- 1.7110 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8388 0.5692 5.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.02 -0.02 0.00 -0.12 -0.01 0.03 2 1 0.11 0.38 0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 3 1 0.27 -0.24 -0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 4 6 0.05 0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 -0.03 5 1 0.11 -0.38 0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 1 0.27 0.24 -0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 7 6 -0.09 0.14 -0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 8 1 0.02 0.12 0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 9 6 -0.09 -0.14 -0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 10 1 0.02 -0.12 0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 7 8 9 A A A Frequencies -- 935.4062 973.0602 1038.7105 Red. masses -- 1.1660 1.3854 1.5464 Frc consts -- 0.6011 0.7729 0.9830 IR Inten -- 28.9969 4.7799 38.7209 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 -0.06 0.03 -0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 3 1 0.15 0.05 0.22 0.00 0.10 0.20 -0.34 0.20 0.09 4 6 -0.01 0.00 0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 5 1 -0.06 -0.03 -0.23 0.03 -0.02 0.08 0.12 0.42 0.20 6 1 0.15 -0.05 0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 7 6 -0.01 0.02 -0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 8 1 0.20 -0.19 0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 9 6 -0.01 -0.02 -0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 10 1 0.20 0.19 0.54 0.05 0.26 0.60 -0.19 0.08 0.20 10 11 12 A A A Frequencies -- 1045.1684 1046.8703 1136.9093 Red. masses -- 1.3422 1.3380 1.6117 Frc consts -- 0.8638 0.8639 1.2274 IR Inten -- 18.0750 134.8533 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 2 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 -0.04 -0.04 -0.01 3 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 -0.27 0.12 0.00 4 6 0.02 -0.04 0.11 0.03 -0.05 0.10 0.02 0.05 0.02 5 1 -0.09 0.18 -0.43 -0.07 0.21 -0.42 0.04 -0.04 0.01 6 1 -0.09 0.19 -0.46 -0.13 0.17 -0.46 0.27 0.12 0.00 7 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.11 -0.06 -0.09 8 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 9 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 10 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.4246 1286.0289 1328.6478 Red. masses -- 1.1425 1.3855 1.0874 Frc consts -- 1.0677 1.3501 1.1310 IR Inten -- 0.3137 0.2098 10.9226 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 0.00 -0.05 0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 3 1 0.19 -0.12 0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 4 6 -0.01 0.05 0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 5 1 0.00 0.05 0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 6 1 0.19 0.12 0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 7 6 0.04 -0.01 -0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 8 1 -0.60 -0.28 0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 9 6 0.04 0.01 -0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 10 1 -0.60 0.28 0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 16 17 18 A A A Frequencies -- 1350.5385 1778.4428 1789.5060 Red. masses -- 1.2728 8.4037 9.0938 Frc consts -- 1.3678 15.6602 17.1578 IR Inten -- 24.4859 2.3305 0.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 2 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 3 1 -0.42 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 4 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 5 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 6 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 7 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.38 0.28 0.05 8 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 9 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 10 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5214 2723.5699 2746.4675 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7140 4.7342 4.8128 IR Inten -- 34.1615 0.0435 73.7593 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 0.39 -0.02 -0.07 0.42 -0.02 -0.08 -0.30 0.01 0.05 3 1 0.11 0.38 -0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 4 6 -0.04 0.03 0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 5 1 0.38 0.02 -0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 6 1 0.11 -0.38 -0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 7 6 0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 8 1 -0.13 0.33 0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 9 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 10 1 -0.13 -0.33 0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 22 23 24 A A A Frequencies -- 2752.5334 2784.5531 2790.5911 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8451 4.8195 4.8380 IR Inten -- 128.4029 140.9869 74.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 2 1 -0.24 0.01 0.04 0.49 0.01 -0.10 -0.49 -0.01 0.10 3 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 0.15 0.43 -0.21 4 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 5 1 0.24 0.01 -0.05 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 7 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 9 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.20 -0.52 0.25 -0.01 -0.04 0.02 0.00 0.02 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 83.88263 322.59062 390.89386 X 0.99998 0.00000 -0.00660 Y 0.00000 1.00000 0.00000 Z 0.00660 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03256 0.26849 0.22158 Rotational constants (GHZ): 21.51508 5.59452 4.61696 Zero-point vibrational energy 206186.1 (Joules/Mol) 49.27967 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.24 405.65 620.71 865.65 971.50 (Kelvin) 1317.08 1345.84 1400.01 1494.47 1503.76 1506.21 1635.76 1812.03 1850.31 1911.63 1943.12 2558.78 2574.70 3915.66 3918.60 3951.55 3960.28 4006.35 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.618 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.860 Vibration 1 0.599 1.964 3.940 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249310D-23 -23.603260 -54.348515 Total V=0 0.330326D+13 12.518943 28.825932 Vib (Bot) 0.433601D-35 -35.362910 -81.426109 Vib (Bot) 1 0.264072D+01 0.421722 0.971052 Vib (Bot) 2 0.681217D+00 -0.166715 -0.383875 Vib (Bot) 3 0.403431D+00 -0.394231 -0.907750 Vib (Bot) 4 0.247756D+00 -0.605976 -1.395311 Vib (V=0) 0.574504D+01 0.759293 1.748338 Vib (V=0) 1 0.318764D+01 0.503469 1.159281 Vib (V=0) 2 0.134502D+01 0.128728 0.296408 Vib (V=0) 3 0.114246D+01 0.057842 0.133185 Vib (V=0) 4 0.105802D+01 0.024493 0.056396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566038 10.513690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001084 -0.000016931 -0.000003342 2 1 -0.000003428 0.000005430 -0.000000244 3 1 -0.000000756 0.000005234 0.000001901 4 6 -0.000000579 0.000005648 -0.000010960 5 1 0.000000231 -0.000000825 -0.000000242 6 1 -0.000001301 0.000001419 0.000001106 7 6 -0.000018891 -0.000026577 0.000012559 8 1 0.000002979 0.000010267 -0.000009650 9 6 0.000021332 0.000018490 0.000027116 10 1 0.000001497 -0.000002156 -0.000018244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027116 RMS 0.000011299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020726 RMS 0.000007168 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10953 0.11246 0.13354 0.14015 Eigenvalues --- 0.26893 0.26926 0.27508 0.27645 0.28096 Eigenvalues --- 0.28164 0.42694 0.77719 0.78882 Angle between quadratic step and forces= 72.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025681 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R2 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04305 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.51980 0.00001 0.00000 0.00001 0.00001 2.51982 R7 2.06700 -0.00001 0.00000 -0.00007 -0.00007 2.06692 R8 2.77930 0.00002 0.00000 0.00008 0.00008 2.77938 R9 2.06701 -0.00002 0.00000 -0.00009 -0.00009 2.06692 A1 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A3 2.15481 0.00000 0.00000 0.00001 0.00001 2.15483 A4 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A5 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A6 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A7 2.12007 0.00000 0.00000 0.00006 0.00006 2.12013 A8 2.16690 -0.00001 0.00000 -0.00011 -0.00011 2.16680 A9 1.99613 0.00001 0.00000 0.00004 0.00004 1.99617 A10 2.16693 -0.00001 0.00000 -0.00013 -0.00013 2.16680 A11 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A12 1.99607 0.00001 0.00000 0.00010 0.00010 1.99617 D1 -3.12879 -0.00001 0.00000 -0.00014 -0.00014 -3.12893 D2 -0.00161 0.00000 0.00000 -0.00013 -0.00013 -0.00174 D3 0.00477 0.00000 0.00000 0.00007 0.00007 0.00484 D4 3.13195 0.00000 0.00000 0.00008 0.00008 3.13203 D5 -0.00167 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D6 -3.12888 0.00000 0.00000 -0.00005 -0.00005 -3.12893 D7 3.13211 0.00000 0.00000 -0.00008 -0.00008 3.13203 D8 0.00490 0.00000 0.00000 -0.00006 -0.00006 0.00484 D9 -0.77753 0.00000 0.00000 -0.00045 -0.00045 -0.77798 D10 2.37756 0.00000 0.00000 -0.00046 -0.00046 2.37710 D11 2.37753 0.00000 0.00000 -0.00043 -0.00043 2.37710 D12 -0.75057 0.00000 0.00000 -0.00044 -0.00044 -0.75101 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.988313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4707 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2779 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.259 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4617 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.278 -DE/DX = 0.0 ! ! A5 A(5,4,7) 123.2585 -DE/DX = 0.0 ! ! A6 A(6,4,7) 123.4621 -DE/DX = 0.0 ! ! A7 A(4,7,8) 121.4711 -DE/DX = 0.0 ! ! A8 A(4,7,9) 124.1543 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.37 -DE/DX = 0.0 ! ! A10 A(1,9,7) 124.1558 -DE/DX = 0.0 ! ! A11 A(1,9,10) 121.4731 -DE/DX = 0.0 ! ! A12 A(7,9,10) 114.3665 -DE/DX = 0.0 ! ! D1 D(2,1,9,7) -179.2666 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) -0.0923 -DE/DX = 0.0 ! ! D3 D(3,1,9,7) 0.2733 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) 179.4476 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -0.0958 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -179.2719 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) 179.4569 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) 0.2808 -DE/DX = 0.0 ! ! D9 D(4,7,9,1) -44.5491 -DE/DX = 0.0 ! ! D10 D(4,7,9,10) 136.224 -DE/DX = 0.0 ! ! D11 D(8,7,9,1) 136.2224 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) -43.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|HYT215|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.5286186036,-0.8669088002,-1.4971223814|H,-3.5 331770281,-0.4707721843,-1.3599072201|H,-4.7312014134,-1.1702919278,-2 .5148609367|C,-7.5866725669,-1.2210049383,-1.6752557499|H,-8.583415474 7,-1.6253815478,-1.7734250162|H,-7.3223740087,-0.5381310664,-2.4706747 347|C,-6.7687827099,-1.5282711718,-0.6679522069|H,-7.073328859,-2.2173 306692,0.1250573444|C,-5.4144689116,-0.9778970905,-0.5066762909|H,-5.1 716456141,-0.6685760437,0.5140040723||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0464523|RMSD=9.324e-010|RMSF=1.130e-005|ZeroPoint=0.0785321|Th ermal=0.0834487|Dipole=-0.0018489,-0.0115755,0.0549621|DipoleDeriv=-0. 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NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:31:41 2017.