Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6552. 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 17-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\E2_IRCdieneE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21672 0.44892 0. C -0.21561 -2.393 0.00003 H -0.21865 -3.48166 -0.01725 H -0.22125 1.53758 -0.01683 C -1.01879 -1.74389 -1.08746 H -0.64745 -2.11052 -2.06707 H -2.06638 -2.10594 -1.01192 C -1.01737 -0.20084 -1.08896 H -0.64164 0.16326 -2.06788 H -2.06456 0.16321 -1.01811 C 0.45866 -0.24084 0.93102 C 0.45969 -1.7027 0.9307 H 1.03082 0.25381 1.71273 H 1.03334 -2.1969 1.7116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0888 estimate D2E/DX2 ! ! R2 R(1,8) 1.4997 estimate D2E/DX2 ! ! R3 R(1,11) 1.3412 estimate D2E/DX2 ! ! R4 R(2,3) 1.0888 estimate D2E/DX2 ! ! R5 R(2,5) 1.4997 estimate D2E/DX2 ! ! R6 R(2,12) 1.3412 estimate D2E/DX2 ! ! R7 R(5,6) 1.1099 estimate D2E/DX2 ! ! R8 R(5,7) 1.111 estimate D2E/DX2 ! ! R9 R(5,8) 1.5431 estimate D2E/DX2 ! ! R10 R(8,9) 1.11 estimate D2E/DX2 ! ! R11 R(8,10) 1.1109 estimate D2E/DX2 ! ! R12 R(11,12) 1.4619 estimate D2E/DX2 ! ! R13 R(11,13) 1.0877 estimate D2E/DX2 ! ! R14 R(12,14) 1.0877 estimate D2E/DX2 ! ! A1 A(4,1,8) 114.8195 estimate D2E/DX2 ! ! A2 A(4,1,11) 121.807 estimate D2E/DX2 ! ! A3 A(8,1,11) 123.3735 estimate D2E/DX2 ! ! A4 A(3,2,5) 114.8202 estimate D2E/DX2 ! ! A5 A(3,2,12) 121.8069 estimate D2E/DX2 ! ! A6 A(5,2,12) 123.3729 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.5328 estimate D2E/DX2 ! ! A8 A(2,5,7) 108.3403 estimate D2E/DX2 ! ! A9 A(2,5,8) 115.661 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.5355 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.2171 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.0761 estimate D2E/DX2 ! ! A13 A(1,8,5) 115.6608 estimate D2E/DX2 ! ! A14 A(1,8,9) 108.5147 estimate D2E/DX2 ! ! A15 A(1,8,10) 108.3581 estimate D2E/DX2 ! ! A16 A(5,8,9) 109.2205 estimate D2E/DX2 ! ! A17 A(5,8,10) 109.0729 estimate D2E/DX2 ! ! A18 A(9,8,10) 105.5361 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.9643 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.9989 estimate D2E/DX2 ! ! A21 A(12,11,13) 117.0361 estimate D2E/DX2 ! ! A22 A(2,12,11) 120.9644 estimate D2E/DX2 ! ! A23 A(2,12,14) 121.9985 estimate D2E/DX2 ! ! A24 A(11,12,14) 117.0365 estimate D2E/DX2 ! ! D1 D(4,1,8,5) 179.7176 estimate D2E/DX2 ! ! D2 D(4,1,8,9) 56.6215 estimate D2E/DX2 ! ! D3 D(4,1,8,10) -57.5041 estimate D2E/DX2 ! ! D4 D(11,1,8,5) -0.2929 estimate D2E/DX2 ! ! D5 D(11,1,8,9) -123.389 estimate D2E/DX2 ! ! D6 D(11,1,8,10) 122.4854 estimate D2E/DX2 ! ! D7 D(4,1,11,12) -179.5685 estimate D2E/DX2 ! ! D8 D(4,1,11,13) 0.1288 estimate D2E/DX2 ! ! D9 D(8,1,11,12) 0.4427 estimate D2E/DX2 ! ! D10 D(8,1,11,13) -179.86 estimate D2E/DX2 ! ! D11 D(3,2,5,6) -56.3565 estimate D2E/DX2 ! ! D12 D(3,2,5,7) 57.7685 estimate D2E/DX2 ! ! D13 D(3,2,5,8) -179.4627 estimate D2E/DX2 ! ! D14 D(12,2,5,6) 123.6863 estimate D2E/DX2 ! ! D15 D(12,2,5,7) -122.1886 estimate D2E/DX2 ! ! D16 D(12,2,5,8) 0.5802 estimate D2E/DX2 ! ! D17 D(3,2,12,11) 179.5708 estimate D2E/DX2 ! ! D18 D(3,2,12,14) -0.1231 estimate D2E/DX2 ! ! D19 D(5,2,12,11) -0.475 estimate D2E/DX2 ! ! D20 D(5,2,12,14) 179.8311 estimate D2E/DX2 ! ! D21 D(2,5,8,1) -0.1962 estimate D2E/DX2 ! ! D22 D(2,5,8,9) 122.5272 estimate D2E/DX2 ! ! D23 D(2,5,8,10) -122.5956 estimate D2E/DX2 ! ! D24 D(6,5,8,1) -122.941 estimate D2E/DX2 ! ! D25 D(6,5,8,9) -0.2177 estimate D2E/DX2 ! ! D26 D(6,5,8,10) 114.6595 estimate D2E/DX2 ! ! D27 D(7,5,8,1) 122.1826 estimate D2E/DX2 ! ! D28 D(7,5,8,9) -115.0941 estimate D2E/DX2 ! ! D29 D(7,5,8,10) -0.2169 estimate D2E/DX2 ! ! D30 D(1,11,12,2) -0.0552 estimate D2E/DX2 ! ! D31 D(1,11,12,14) 179.6534 estimate D2E/DX2 ! ! D32 D(13,11,12,2) -179.7669 estimate D2E/DX2 ! ! D33 D(13,11,12,14) -0.0584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216718 0.448916 0.000000 2 6 0 -0.215613 -2.393002 0.000027 3 1 0 -0.218654 -3.481664 -0.017251 4 1 0 -0.221247 1.537580 -0.016828 5 6 0 -1.018792 -1.743892 -1.087456 6 1 0 -0.647452 -2.110525 -2.067069 7 1 0 -2.066375 -2.105940 -1.011924 8 6 0 -1.017371 -0.200840 -1.088964 9 1 0 -0.641635 0.163263 -2.067880 10 1 0 -2.064556 0.163211 -1.018107 11 6 0 0.458661 -0.240842 0.931016 12 6 0 0.459690 -1.702701 0.930695 13 1 0 1.030824 0.253813 1.712728 14 1 0 1.033343 -2.196898 1.711603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 H 3.930618 1.088803 0.000000 4 H 1.088803 3.930622 5.019245 0.000000 5 C 2.575712 1.499686 2.192125 3.542652 0.000000 6 H 3.317988 2.130531 2.503127 4.206401 1.109935 7 H 3.312478 2.128795 2.509196 4.203564 1.110952 8 C 1.499690 2.575712 3.542644 2.192121 1.543053 9 H 2.130324 3.315452 4.203509 2.504454 2.177319 10 H 2.129008 3.315028 4.206445 2.507835 2.176114 11 C 1.341154 2.439914 3.443965 2.126845 2.918262 12 C 2.439913 1.341153 2.126843 3.443965 2.502107 13 H 2.127878 3.390071 4.302071 2.491406 4.004096 14 H 3.390069 2.127872 2.491396 4.302069 3.500172 6 7 8 9 10 6 H 0.000000 7 H 1.768246 0.000000 8 C 2.177252 2.176178 0.000000 9 H 2.273796 2.879967 1.109966 0.000000 10 H 2.877217 2.269160 1.110923 1.768256 0.000000 11 C 3.702393 3.691804 2.502117 3.219834 3.213870 12 C 3.221595 3.212067 2.918273 3.699485 3.694763 13 H 4.763777 4.752347 3.500184 4.135011 4.128807 14 H 4.136532 4.127242 4.004104 4.760294 4.755882 11 12 13 14 11 C 0.000000 12 C 1.461859 0.000000 13 H 1.087717 2.183052 0.000000 14 H 2.183055 1.087716 2.450713 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133594 1.420965 -0.002779 2 6 0 0.133713 -1.420953 -0.003450 3 1 0 0.117764 -2.509612 -0.011127 4 1 0 0.117555 2.509632 -0.009147 5 6 0 -1.218080 -0.771578 0.001918 6 1 0 -1.789055 -1.138163 -0.876466 7 1 0 -1.776201 -1.133453 0.891727 8 6 0 -1.218155 0.771474 -0.000231 9 1 0 -1.785828 1.135624 -0.881802 10 1 0 -1.779671 1.135699 0.886443 11 6 0 1.283633 0.730983 0.002509 12 6 0 1.283696 -0.730876 0.001595 13 1 0 2.252463 1.225448 0.002763 14 1 0 2.252565 -1.225263 0.000243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720262 4.9675924 2.5907297 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.252455954111 2.685235256942 -0.005252243315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.252455954111 2.685235256942 -0.005252243315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.252455954111 2.685235256942 -0.005252243315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.252455954111 2.685235256942 -0.005252243315 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.252680787665 -2.685211707266 -0.006519025101 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.252680787665 -2.685211707266 -0.006519025101 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.252680787665 -2.685211707266 -0.006519025101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.252680787665 -2.685211707266 -0.006519025101 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.222541514003 -4.742479937064 -0.021026663790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.222541514003 -4.742479937064 -0.021026663790 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.222145829869 4.742517170558 -0.017285911481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.222145829869 4.742517170558 -0.017285911481 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.301837003267 -1.458071298457 0.003623832186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.301837003267 -1.458071298457 0.003623832186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.301837003267 -1.458071298457 0.003623832186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.301837003267 -1.458071298457 0.003623832186 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.380824176787 -2.150816121330 -1.656280296903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.380824176787 -2.150816121330 -1.656280296903 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.356533394634 -2.141915246558 1.685120529854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.356533394634 -2.141915246558 1.685120529854 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.301979185797 1.457874188333 -0.000436901914 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.301979185797 1.457874188333 -0.000436901914 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.301979185797 1.457874188333 -0.000436901914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.301979185797 1.457874188333 -0.000436901914 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.374725201983 2.146018655625 -1.666364455127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.374725201983 2.146018655625 -1.666364455127 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.363090210796 2.146159351930 1.675133920656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.363090210796 2.146159351930 1.675133920656 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.425714825002 1.381357265108 0.004741162059 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 2.425714825002 1.381357265108 0.004741162059 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 2.425714825002 1.381357265108 0.004741162059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.425714825002 1.381357265108 0.004741162059 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.425834213996 -1.381156097882 0.003013397478 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 2.425834213996 -1.381156097882 0.003013397478 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 2.425834213996 -1.381156097882 0.003013397478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.425834213996 -1.381156097882 0.003013397478 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.256538072009 2.315761794483 0.005221872264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.256538072009 2.315761794483 0.005221872264 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.256730018057 -2.315411308315 0.000459676168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.256730018057 -2.315411308315 0.000459676168 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7366586729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.73D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414716099 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18723 -10.18703 -10.18021 -10.18020 -10.17670 Alpha occ. eigenvalues -- -10.17637 -0.82835 -0.73703 -0.73609 -0.61355 Alpha occ. eigenvalues -- -0.58544 -0.49855 -0.46651 -0.45187 -0.42130 Alpha occ. eigenvalues -- -0.40728 -0.38160 -0.36060 -0.32731 -0.31557 Alpha occ. eigenvalues -- -0.30255 -0.19969 Alpha virt. eigenvalues -- -0.01662 0.08826 0.10742 0.12553 0.12833 Alpha virt. eigenvalues -- 0.14606 0.16961 0.17158 0.19619 0.22992 Alpha virt. eigenvalues -- 0.23840 0.25376 0.27468 0.34730 0.45764 Alpha virt. eigenvalues -- 0.48650 0.52136 0.54062 0.54143 0.58386 Alpha virt. eigenvalues -- 0.59355 0.61490 0.63661 0.63732 0.64432 Alpha virt. eigenvalues -- 0.66771 0.68820 0.70415 0.70972 0.77011 Alpha virt. eigenvalues -- 0.83949 0.85185 0.85860 0.87712 0.87863 Alpha virt. eigenvalues -- 0.91408 0.91940 0.93712 0.93961 0.94569 Alpha virt. eigenvalues -- 0.97262 1.06397 1.12710 1.18801 1.20890 Alpha virt. eigenvalues -- 1.27110 1.33560 1.46678 1.48179 1.50697 Alpha virt. eigenvalues -- 1.51588 1.69774 1.71457 1.83422 1.84292 Alpha virt. eigenvalues -- 1.89294 1.89700 1.90823 1.99878 2.01011 Alpha virt. eigenvalues -- 2.02157 2.12381 2.16191 2.19613 2.21940 Alpha virt. eigenvalues -- 2.23216 2.33599 2.35582 2.43141 2.49042 Alpha virt. eigenvalues -- 2.55435 2.59675 2.64363 2.66742 2.69580 Alpha virt. eigenvalues -- 2.73162 2.98677 3.23270 4.08390 4.16662 Alpha virt. eigenvalues -- 4.17501 4.34749 4.40411 4.67641 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18723 -10.18703 -10.18021 -10.18020 -10.17670 1 1 C 1S 0.01286 -0.01317 0.80138 0.57472 -0.08372 2 2S 0.00040 -0.00026 0.04011 0.02849 -0.00464 3 2PX 0.00016 -0.00008 -0.00017 -0.00007 -0.00021 4 2PY 0.00016 -0.00005 -0.00016 -0.00003 0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00295 -0.00724 -0.01511 -0.00767 0.00473 7 3PX -0.00181 0.00178 0.00005 0.00015 0.00117 8 3PY -0.00125 0.00353 0.00361 0.00063 -0.00150 9 3PZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 10 4XX -0.00041 0.00041 -0.00739 -0.00530 0.00059 11 4YY -0.00021 0.00026 -0.00748 -0.00541 0.00066 12 4ZZ -0.00029 0.00030 -0.00762 -0.00560 0.00068 13 4XY -0.00010 0.00009 -0.00012 -0.00010 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01279 0.01324 -0.57572 0.80065 -0.08351 17 2S 0.00040 0.00026 -0.02890 0.03982 -0.00463 18 2PX 0.00016 0.00008 0.00014 -0.00012 -0.00021 19 2PY -0.00016 -0.00005 -0.00014 0.00008 -0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00291 0.00726 0.01187 -0.01209 0.00471 22 3PX -0.00180 -0.00179 0.00000 0.00016 0.00117 23 3PY 0.00123 0.00353 0.00322 -0.00175 0.00149 24 3PZ 0.00001 0.00002 0.00002 -0.00001 0.00001 25 4XX -0.00041 -0.00041 0.00531 -0.00738 0.00059 26 4YY -0.00021 -0.00026 0.00536 -0.00752 0.00066 27 4ZZ -0.00029 -0.00030 0.00544 -0.00774 0.00067 28 4XY 0.00010 0.00009 -0.00008 0.00013 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00006 0.00002 0.00028 -0.00031 0.00002 32 2S 0.00041 0.00063 -0.00043 0.00131 0.00016 33 4 H 1S -0.00006 -0.00002 -0.00036 -0.00021 0.00002 34 2S 0.00041 -0.00063 0.00082 0.00111 0.00016 35 5 C 1S 0.69994 0.70425 0.01118 -0.01496 0.00125 36 2S 0.03509 0.03615 0.00088 -0.00098 0.00001 37 2PX 0.00003 0.00001 0.00011 -0.00023 -0.00004 38 2PY -0.00006 0.00006 -0.00007 0.00001 0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.01044 -0.02137 -0.00534 0.00337 -0.00043 41 3PX -0.00072 -0.00226 -0.00240 0.00174 -0.00026 42 3PY 0.00122 -0.00283 -0.00089 -0.00007 -0.00008 43 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00001 44 4XX -0.00643 -0.00623 0.00012 -0.00014 0.00003 45 4YY -0.00666 -0.00600 0.00006 -0.00005 0.00001 46 4ZZ -0.00633 -0.00606 -0.00003 0.00003 -0.00005 47 4XY 0.00001 -0.00005 -0.00015 0.00018 -0.00003 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00008 0.00029 0.00017 -0.00011 0.00002 51 2S 0.00189 0.00200 -0.00038 0.00030 -0.00003 52 7 H 1S -0.00007 0.00029 0.00018 -0.00011 0.00002 53 2S 0.00189 0.00202 -0.00038 0.00030 -0.00004 54 8 C 1S 0.70399 -0.70021 -0.01537 -0.01061 0.00125 55 2S 0.03530 -0.03595 -0.00115 -0.00064 0.00001 56 2PX 0.00003 -0.00001 -0.00018 -0.00018 -0.00004 57 2PY 0.00006 0.00006 -0.00007 0.00001 -0.00001 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.01056 0.02131 0.00613 0.00149 -0.00044 60 3PX -0.00074 0.00225 0.00283 0.00089 -0.00027 61 3PY -0.00120 -0.00284 -0.00082 0.00035 0.00008 62 3PZ 0.00000 0.00002 0.00001 -0.00001 0.00000 63 4XX -0.00647 0.00619 -0.00016 -0.00010 0.00003 64 4YY -0.00670 0.00596 -0.00007 -0.00003 0.00001 65 4ZZ -0.00637 0.00603 0.00003 0.00002 -0.00005 66 4XY -0.00001 -0.00005 -0.00020 -0.00012 0.00003 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00007 -0.00029 -0.00020 -0.00005 0.00002 70 2S 0.00190 -0.00199 0.00046 0.00016 -0.00003 71 10 H 1S -0.00007 -0.00029 -0.00020 -0.00005 0.00002 72 2S 0.00190 -0.00201 0.00046 0.00017 -0.00004 73 11 C 1S 0.00026 -0.00067 0.08857 0.06983 0.69789 74 2S -0.00011 -0.00026 0.00381 0.00308 0.03466 75 2PX 0.00011 -0.00002 0.00028 0.00022 -0.00008 76 2PY 0.00001 0.00004 -0.00018 -0.00003 0.00008 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00030 0.00456 0.00640 0.00135 -0.00809 79 3PX -0.00006 -0.00233 -0.00382 -0.00088 0.00121 80 3PY 0.00035 -0.00199 -0.00042 0.00033 -0.00068 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XX -0.00001 -0.00004 -0.00104 -0.00080 -0.00657 83 4YY 0.00002 -0.00002 -0.00107 -0.00082 -0.00687 84 4ZZ -0.00009 -0.00007 -0.00102 -0.00079 -0.00684 85 4XY -0.00004 0.00001 0.00002 0.00006 -0.00006 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00026 0.00067 -0.06162 0.09447 0.69598 89 2S -0.00011 0.00026 -0.00262 0.00413 0.03457 90 2PX 0.00011 0.00002 -0.00020 0.00030 -0.00008 91 2PY -0.00001 0.00004 -0.00017 0.00008 -0.00008 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00032 -0.00456 -0.00563 0.00332 -0.00804 94 3PX -0.00007 0.00233 0.00334 -0.00206 0.00119 95 3PY -0.00034 -0.00199 -0.00050 -0.00018 0.00069 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 97 4XX -0.00001 0.00004 0.00073 -0.00110 -0.00656 98 4YY 0.00002 0.00002 0.00075 -0.00112 -0.00685 99 4ZZ -0.00009 0.00007 0.00072 -0.00108 -0.00682 100 4XY 0.00004 0.00001 0.00000 -0.00007 0.00006 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00003 0.00010 0.00003 -0.00005 -0.00031 104 2S 0.00007 0.00069 0.00086 0.00031 0.00118 105 14 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 106 2S 0.00007 -0.00069 -0.00072 0.00057 0.00117 6 7 8 9 10 O O O O O Eigenvalues -- -10.17637 -0.82835 -0.73703 -0.73609 -0.61355 1 1 C 1S 0.07640 -0.09373 0.01447 -0.12668 -0.01777 2 2S 0.00437 0.17849 -0.02787 0.24686 0.03535 3 2PX 0.00013 0.00800 -0.11169 0.01231 0.18177 4 2PY -0.00017 -0.05247 0.01367 -0.01808 -0.01174 5 2PZ 0.00000 0.00026 -0.00012 0.00023 0.00025 6 3S -0.00915 0.11577 -0.02574 0.19460 0.04415 7 3PX -0.00116 -0.00280 -0.02066 -0.00243 0.04451 8 3PY 0.00388 -0.00323 0.00691 0.00356 -0.00557 9 3PZ -0.00002 0.00000 -0.00006 0.00000 0.00008 10 4XX -0.00039 0.00357 0.00258 0.00321 -0.00271 11 4YY -0.00050 0.00196 -0.00028 0.00069 0.00020 12 4ZZ -0.00058 -0.01025 0.00160 -0.01243 -0.00149 13 4XY -0.00004 -0.00082 0.00951 -0.00127 -0.00824 14 4XZ 0.00000 0.00002 -0.00005 0.00003 0.00007 15 4YZ 0.00000 -0.00007 0.00002 -0.00010 -0.00002 16 2 C 1S -0.07663 -0.09373 0.01446 0.12668 0.01777 17 2S -0.00438 0.17849 -0.02786 -0.24686 -0.03536 18 2PX -0.00013 0.00799 -0.11169 -0.01232 -0.18176 19 2PY -0.00017 0.05247 -0.01368 -0.01808 -0.01176 20 2PZ 0.00000 0.00033 -0.00003 -0.00029 0.00003 21 3S 0.00917 0.11577 -0.02573 -0.19460 -0.04416 22 3PX 0.00117 -0.00280 -0.02066 0.00243 -0.04451 23 3PY 0.00388 0.00323 -0.00691 0.00356 -0.00558 24 3PZ 0.00002 0.00001 -0.00004 -0.00001 -0.00001 25 4XX 0.00039 0.00357 0.00258 -0.00321 0.00271 26 4YY 0.00050 0.00196 -0.00028 -0.00069 -0.00020 27 4ZZ 0.00058 -0.01025 0.00160 0.01243 0.00149 28 4XY -0.00004 0.00082 -0.00951 -0.00127 -0.00824 29 4XZ 0.00000 0.00000 -0.00006 -0.00001 -0.00009 30 4YZ 0.00000 0.00009 -0.00001 -0.00012 -0.00001 31 3 H 1S 0.00008 0.03788 -0.00407 -0.07614 -0.00721 32 2S 0.00051 0.00377 -0.00254 -0.01603 -0.00243 33 4 H 1S -0.00008 0.03788 -0.00407 0.07614 0.00721 34 2S -0.00051 0.00377 -0.00254 0.01603 0.00242 35 5 C 1S 0.00090 -0.08917 -0.11024 0.06643 -0.09825 36 2S 0.00033 0.16686 0.21353 -0.12793 0.19875 37 2PX -0.00006 0.03719 -0.02442 -0.04535 -0.01874 38 2PY 0.00002 0.01943 0.03958 0.06674 -0.10273 39 2PZ 0.00000 -0.00007 0.00005 0.00008 0.00017 40 3S -0.00404 0.13016 0.18293 -0.11270 0.19210 41 3PX -0.00143 0.00579 -0.01035 -0.00607 -0.01429 42 3PY -0.00101 0.00351 0.00609 0.01583 -0.04164 43 3PZ 0.00001 0.00010 0.00006 -0.00014 0.00010 44 4XX 0.00008 0.00181 -0.00579 -0.00610 -0.00097 45 4YY 0.00005 0.00172 0.00400 0.00715 -0.01077 46 4ZZ 0.00007 -0.00341 0.00018 0.00045 0.00522 47 4XY -0.00003 -0.00065 0.00125 0.00418 0.00200 48 4XZ 0.00000 -0.00001 0.00004 0.00001 0.00006 49 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00004 50 6 H 1S 0.00011 0.04154 0.06918 -0.04115 0.09169 51 2S -0.00008 0.00404 0.01599 -0.00734 0.03340 52 7 H 1S 0.00011 0.04160 0.06908 -0.04112 0.09140 53 2S -0.00009 0.00395 0.01598 -0.00721 0.03330 54 8 C 1S -0.00090 -0.08917 -0.11024 -0.06644 0.09825 55 2S -0.00033 0.16686 0.21352 0.12794 -0.19875 56 2PX 0.00006 0.03719 -0.02442 0.04534 0.01875 57 2PY 0.00002 -0.01943 -0.03958 0.06675 -0.10273 58 2PZ 0.00000 0.00006 0.00014 -0.00008 0.00017 59 3S 0.00404 0.13016 0.18292 0.11271 -0.19210 60 3PX 0.00143 0.00579 -0.01035 0.00607 0.01429 61 3PY -0.00101 -0.00350 -0.00609 0.01583 -0.04164 62 3PZ 0.00000 0.00009 0.00009 0.00011 0.00007 63 4XX -0.00008 0.00181 -0.00579 0.00609 0.00097 64 4YY -0.00005 0.00172 0.00400 -0.00714 0.01077 65 4ZZ -0.00007 -0.00341 0.00018 -0.00045 -0.00522 66 4XY -0.00003 0.00065 -0.00125 0.00418 0.00200 67 4XZ 0.00000 0.00000 0.00003 0.00000 -0.00004 68 4YZ 0.00000 -0.00001 -0.00002 0.00000 -0.00001 69 9 H 1S -0.00011 0.04155 0.06915 0.04115 -0.09169 70 2S 0.00008 0.00402 0.01600 0.00733 -0.03339 71 10 H 1S -0.00011 0.04158 0.06910 0.04114 -0.09140 72 2S 0.00008 0.00396 0.01598 0.00723 -0.03332 73 11 C 1S -0.69706 -0.09453 0.10646 -0.06993 -0.08312 74 2S -0.03528 0.18033 -0.20792 0.13879 0.16885 75 2PX 0.00018 -0.05265 0.00004 -0.06242 -0.01477 76 2PY 0.00031 -0.02128 0.04067 0.08131 0.10292 77 2PZ 0.00000 -0.00029 0.00025 -0.00032 -0.00028 78 3S 0.01872 0.11824 -0.14836 0.09133 0.12607 79 3PX -0.00467 -0.00434 -0.01076 0.00986 0.02765 80 3PY -0.00336 -0.00392 0.00757 0.01914 0.03013 81 3PZ -0.00002 -0.00004 0.00003 -0.00002 0.00001 82 4XX 0.00626 0.00286 0.00103 0.00650 0.00396 83 4YY 0.00609 0.00304 -0.00539 -0.00700 -0.00778 84 4ZZ 0.00652 -0.01049 0.01085 -0.00637 -0.00686 85 4XY 0.00017 -0.00050 -0.00098 -0.00498 0.00007 86 4XZ 0.00000 0.00004 -0.00003 0.00004 0.00003 87 4YZ 0.00000 -0.00001 0.00000 -0.00004 -0.00004 88 12 C 1S 0.69897 -0.09453 0.10646 0.06994 0.08312 89 2S 0.03538 0.18033 -0.20791 -0.13880 -0.16885 90 2PX -0.00018 -0.05265 0.00004 0.06241 0.01476 91 2PY 0.00031 0.02128 -0.04068 0.08131 0.10292 92 2PZ 0.00000 -0.00022 0.00020 0.00033 0.00043 93 3S -0.01874 0.11824 -0.14835 -0.09134 -0.12607 94 3PX 0.00467 -0.00434 -0.01076 -0.00986 -0.02766 95 3PY -0.00336 0.00392 -0.00757 0.01914 0.03013 96 3PZ 0.00001 -0.00003 0.00002 0.00003 0.00007 97 4XX -0.00628 0.00286 0.00103 -0.00650 -0.00396 98 4YY -0.00610 0.00304 -0.00539 0.00700 0.00778 99 4ZZ -0.00654 -0.01049 0.01085 0.00637 0.00686 100 4XY 0.00017 0.00050 0.00099 -0.00498 0.00007 101 4XZ 0.00000 0.00003 -0.00001 -0.00003 -0.00002 102 4YZ 0.00000 0.00002 -0.00003 -0.00004 -0.00004 103 13 H 1S 0.00033 0.03737 -0.06290 0.03869 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0.00337 -0.01424 0.00181 0.00424 -0.00651 10 4XX 0.74532 -0.19852 -0.26666 0.11140 -0.65603 11 4YY -0.35955 -0.37455 0.39195 0.05633 0.50390 12 4ZZ -0.46854 0.47485 -0.02973 -0.07958 0.28648 13 4XY -0.36792 0.08964 -0.71730 -0.70832 -0.02961 14 4XZ 0.00173 -0.00254 0.00346 0.00319 -0.00176 15 4YZ 0.00001 0.00711 -0.00340 -0.00196 -0.00056 16 2 C 1S -0.06365 -0.07819 0.00605 0.00177 -0.05809 17 2S 0.09644 -0.42207 0.04784 -0.17558 0.05150 18 2PX 0.28279 0.23012 0.31429 -0.39928 0.18404 19 2PY 0.21516 0.15972 0.08703 -0.17532 0.09054 20 2PZ 0.00165 0.00146 0.00044 -0.00107 0.00118 21 3S 1.70945 5.21056 0.30116 -0.68174 2.26389 22 3PX 0.41601 0.08571 1.08901 -1.67961 -0.15235 23 3PY 0.75110 2.57231 0.06040 -0.09898 1.10433 24 3PZ 0.00491 0.01746 0.00088 -0.00113 0.00792 25 4XX 0.74526 0.19849 -0.26673 -0.11130 0.65603 26 4YY -0.35949 0.37451 0.39208 -0.05642 -0.50390 27 4ZZ -0.46850 -0.47480 -0.02977 0.07958 -0.28647 28 4XY 0.36802 0.08951 0.71725 -0.70832 -0.02949 29 4XZ 0.00432 0.00318 0.00462 -0.00370 0.00012 30 4YZ 0.00037 0.00878 0.00366 -0.00098 -0.00068 31 3 H 1S 0.17096 -0.16513 -0.20447 0.03167 0.21974 32 2S 0.06233 0.59437 0.09673 -0.01016 0.09163 33 4 H 1S 0.17096 0.16514 -0.20445 -0.03168 -0.21974 34 2S 0.06231 -0.59441 0.09668 0.01016 -0.09164 35 5 C 1S 0.02055 0.03755 -0.04031 -0.00306 0.05890 36 2S 0.03395 0.50956 0.15067 0.01718 0.09275 37 2PX -0.12820 -0.13627 0.21394 -0.11705 -0.14533 38 2PY 0.14428 0.14052 -0.07540 0.15109 0.05759 39 2PZ 0.00052 0.00035 -0.00084 -0.00007 0.00084 40 3S -0.44920 -3.12464 0.76262 -0.25968 -1.95806 41 3PX -0.24409 -1.32786 0.34623 -0.69352 -0.56127 42 3PY -0.05294 -0.24802 -0.28758 0.95323 -0.23500 43 3PZ 0.00002 0.00184 -0.00206 0.00632 -0.00019 44 4XX -0.01655 -0.42923 0.23563 -0.42180 -0.00609 45 4YY -0.11055 0.37552 -0.11754 0.41383 -0.08506 46 4ZZ 0.16975 -0.03947 -0.21813 -0.04109 0.22495 47 4XY 0.20020 -0.04480 -0.28476 0.12837 0.36720 48 4XZ 0.00413 0.00123 -0.00381 0.00141 0.00321 49 4YZ -0.00250 -0.00133 0.00088 -0.00121 -0.00083 50 6 H 1S -0.04536 0.17376 0.02825 0.02561 0.00847 51 2S 0.02592 -0.04015 0.00509 -0.02866 0.07293 52 7 H 1S -0.04364 0.17360 0.02709 0.02396 0.01168 53 2S 0.02505 -0.03963 0.00509 -0.02996 0.07195 54 8 C 1S 0.02057 -0.03755 -0.04031 0.00306 -0.05890 55 2S 0.03396 -0.50959 0.15063 -0.01717 -0.09275 56 2PX -0.12821 0.13624 0.21394 0.11704 0.14532 57 2PY -0.14426 0.14053 0.07545 0.15110 0.05760 58 2PZ 0.00011 -0.00092 -0.00039 0.00001 -0.00058 59 3S -0.44948 3.12461 0.76276 0.25968 1.95809 60 3PX -0.24411 1.32790 0.34633 0.69343 0.56131 61 3PY 0.05300 -0.24794 0.28768 0.95329 -0.23494 62 3PZ 0.00218 0.00349 -0.00111 -0.00720 0.00309 63 4XX -0.01653 0.42921 0.23568 0.42177 0.00605 64 4YY -0.11068 -0.37551 -0.11758 -0.41381 0.08510 65 4ZZ 0.16989 0.03949 -0.21811 0.04109 -0.22497 66 4XY -0.20028 -0.04473 0.28478 0.12847 0.36719 67 4XZ 0.00105 0.00058 -0.00140 -0.00031 -0.00257 68 4YZ -0.00063 0.00008 -0.00055 0.00068 -0.00108 69 9 H 1S -0.04466 -0.17373 0.02767 -0.02576 -0.00872 70 2S 0.02652 0.04162 0.00510 0.02861 -0.07207 71 10 H 1S -0.04438 -0.17364 0.02762 -0.02381 -0.01144 72 2S 0.02450 0.03817 0.00508 0.03000 -0.07281 73 11 C 1S 0.03044 -0.10142 0.02288 -0.00242 -0.07376 74 2S -0.11097 -0.55582 -0.14666 -0.11718 0.10221 75 2PX 0.41397 -0.13040 0.23797 0.31002 -0.11291 76 2PY -0.36765 0.01649 0.01444 -0.35555 -0.03013 77 2PZ 0.00240 -0.00122 0.00074 0.00112 -0.00140 78 3S -1.22627 5.83691 -1.06651 -0.29495 2.57569 79 3PX 0.67185 -3.04674 0.41947 0.98384 -1.16905 80 3PY -0.14619 -1.39984 -0.50483 -1.62696 -0.79295 81 3PZ 0.00310 -0.00575 0.00241 0.00566 -0.00101 82 4XX -0.20005 0.50344 -0.55661 -0.63187 -0.33471 83 4YY -0.14634 0.14502 0.29215 0.52342 0.48592 84 4ZZ 0.27695 -0.64702 0.17371 0.05341 -0.35189 85 4XY 0.46787 -0.01311 0.12552 0.47409 -0.64291 86 4XZ -0.00559 0.00227 -0.00223 -0.00380 0.00180 87 4YZ 0.00425 0.00085 0.00011 0.00197 -0.00293 88 12 C 1S 0.03044 0.10141 0.02289 0.00242 0.07376 89 2S -0.11098 0.55580 -0.14662 0.11718 -0.10222 90 2PX 0.41394 0.13035 0.23799 -0.30999 0.11292 91 2PY 0.36767 0.01647 -0.01440 -0.35558 -0.03013 92 2PZ 0.00235 0.00075 0.00044 -0.00127 0.00118 93 3S -1.22637 -5.83665 -1.06697 0.29490 -2.57568 94 3PX 0.67188 3.04668 0.41975 -0.98369 1.16910 95 3PY 0.14625 -1.39962 0.50483 -1.62702 -0.79285 96 3PZ 0.00198 0.00194 0.00232 -0.00754 -0.00068 97 4XX -0.19999 -0.50334 -0.55667 0.63179 0.33481 98 4YY -0.14644 -0.14505 0.29215 -0.52335 -0.48601 99 4ZZ 0.27701 0.64699 0.17377 -0.05340 0.35189 100 4XY -0.46797 -0.01309 -0.12565 0.47420 -0.64283 101 4XZ -0.00344 -0.00050 -0.00123 0.00411 -0.00269 102 4YZ -0.00078 0.00047 -0.00008 0.00114 -0.00384 103 13 H 1S -0.08082 -0.13990 0.17862 0.00835 0.29027 104 2S -0.10476 0.80502 -0.10214 -0.01641 0.15828 105 14 H 1S -0.08085 0.13989 0.17862 -0.00835 -0.29027 106 2S -0.10475 -0.80496 -0.10221 0.01641 -0.15827 101 102 103 104 105 V V V V V Eigenvalues -- 4.08390 4.16662 4.17501 4.34749 4.40411 1 1 C 1S -0.17382 -0.12030 0.29172 -0.26392 -0.05686 2 2S 1.23284 0.65441 -1.74910 1.57472 0.24296 3 2PX 0.06115 -0.18551 -0.02910 -0.03173 -0.17205 4 2PY -0.07063 0.06670 -0.04651 0.13702 0.07426 5 2PZ 0.00034 -0.00059 0.00010 -0.00088 -0.00081 6 3S 0.23423 0.61609 -1.15964 1.64048 0.49893 7 3PX -0.00502 0.20396 -0.02574 -0.07633 0.32780 8 3PY 0.13045 -0.11147 0.27049 -0.30761 -0.14862 9 3PZ -0.00035 0.00022 -0.00212 0.00124 0.00052 10 4XX -0.61962 -0.48491 1.10320 -1.28015 -0.28515 11 4YY -0.69096 -0.48948 1.10359 -1.03302 -0.22850 12 4ZZ -0.67025 -0.43695 1.12671 -0.99153 -0.19101 13 4XY -0.00488 0.17294 -0.02457 0.00307 0.13527 14 4XZ 0.00021 -0.00090 -0.00002 -0.00034 -0.00147 15 4YZ -0.00013 0.00064 -0.00006 0.00046 0.00039 16 2 C 1S -0.17381 -0.12028 -0.29173 -0.26392 0.05690 17 2S 1.23276 0.65433 1.74918 1.57472 -0.24315 18 2PX 0.06114 -0.18551 0.02910 -0.03170 0.17205 19 2PY 0.07064 -0.06672 -0.04651 -0.13701 0.07430 20 2PZ 0.00035 -0.00058 -0.00025 -0.00102 0.00067 21 3S 0.23424 0.61590 1.15969 1.64042 -0.49919 22 3PX -0.00501 0.20395 0.02574 -0.07640 -0.32777 23 3PY -0.13042 0.11140 0.27051 0.30756 -0.14871 24 3PZ -0.00011 0.00051 0.00230 0.00182 -0.00016 25 4XX -0.61957 -0.48484 -1.10324 -1.28014 0.28529 26 4YY -0.69091 -0.48945 -1.10364 -1.03301 0.22865 27 4ZZ -0.67021 -0.43688 -1.12676 -0.99153 0.19113 28 4XY 0.00489 -0.17293 -0.02458 -0.00308 0.13528 29 4XZ 0.00008 -0.00112 0.00012 -0.00010 0.00164 30 4YZ 0.00025 -0.00032 -0.00010 -0.00065 0.00049 31 3 H 1S 0.08078 0.05741 0.12151 0.07463 -0.02521 32 2S -0.18845 -0.08964 -0.14765 -0.15876 0.02034 33 4 H 1S 0.08078 0.05742 -0.12150 0.07463 0.02520 34 2S -0.18847 -0.08964 0.14764 -0.15875 -0.02033 35 5 C 1S -0.13845 -0.25163 -0.10506 0.20922 0.24957 36 2S 0.81646 1.38968 0.58658 -1.16711 -1.29371 37 2PX 0.04845 -0.01220 0.05682 0.09971 0.01667 38 2PY 0.00518 0.02150 -0.05554 -0.04454 0.05641 39 2PZ -0.00017 -0.00052 -0.00024 -0.00063 0.00030 40 3S 0.48550 0.96091 0.24049 -1.23973 -1.79877 41 3PX -0.04796 -0.03438 -0.20932 -0.18843 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0.00108 0.00224 82 4XX -0.97131 0.94252 0.49456 0.44773 1.02473 83 4YY -0.87626 0.75091 0.68356 0.35517 1.18885 84 4ZZ -0.95258 0.84551 0.58781 0.29927 0.92176 85 4XY -0.01458 -0.07683 0.04768 -0.12262 -0.11179 86 4XZ 0.00012 0.00060 -0.00076 0.00066 0.00031 87 4YZ 0.00003 -0.00040 0.00033 -0.00102 -0.00004 88 12 C 1S -0.24606 0.21980 -0.14826 0.08576 -0.24939 89 2S 1.65843 -1.23548 1.02789 -0.44221 1.44853 90 2PX -0.04227 -0.15924 -0.09322 -0.15565 0.12526 91 2PY 0.02900 -0.07725 -0.14942 -0.11057 -0.06943 92 2PZ 0.00005 -0.00068 -0.00019 -0.00096 0.00042 93 3S 0.55569 -0.92483 0.10840 -0.69133 1.80004 94 3PX 0.03311 0.21674 0.20155 0.20493 -0.37206 95 3PY -0.01493 0.04267 0.06910 0.03413 0.15147 96 3PZ -0.00049 0.00071 -0.00098 0.00085 -0.00174 97 4XX -0.97129 0.94255 -0.49455 0.44760 -1.02477 98 4YY -0.87623 0.75098 -0.68355 0.35505 -1.18891 99 4ZZ -0.95256 0.84555 -0.58780 0.29916 -0.92180 100 4XY 0.01457 0.07685 0.04770 0.12262 -0.11179 101 4XZ 0.00023 0.00058 0.00080 0.00052 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0.00000 0.00000 0.00000 0.00000 -0.00017 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00001 71 72 73 74 75 71 10 H 1S 0.21406 72 2S 0.11441 0.15905 73 11 C 1S 0.00000 0.00000 2.05259 74 2S 0.00000 0.00012 -0.01380 0.32746 75 2PX 0.00000 0.00033 0.00000 0.00000 0.42475 76 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 77 2PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 78 3S 0.00000 0.00003 -0.02927 0.19657 0.00000 79 3PX -0.00007 0.00003 0.00000 0.00000 0.05855 80 3PY 0.00004 0.00024 0.00000 0.00000 0.00000 81 3PZ -0.00022 -0.00197 0.00000 0.00000 0.00000 82 4XX 0.00000 -0.00003 -0.00158 0.00159 0.00000 83 4YY 0.00000 0.00000 -0.00135 -0.00245 0.00000 84 4ZZ 0.00000 0.00000 -0.00090 -0.01130 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 -0.00031 0.00000 89 2S 0.00000 0.00001 -0.00031 0.00722 0.00000 90 2PX 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0.13259 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00257 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00150 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00698 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S -0.00191 0.00000 -0.00004 0.00000 -0.00142 89 2S 0.03396 0.00000 0.00922 0.00000 0.02061 90 2PX 0.00000 0.00000 0.00000 0.00979 0.00000 91 2PY 0.09091 0.00000 0.03014 0.00000 0.02122 92 2PZ 0.00000 0.00709 0.00000 0.00000 0.00000 93 3S 0.03014 0.00000 -0.00514 0.00000 0.01327 94 3PX 0.00000 0.00000 0.00000 0.00818 0.00000 95 3PY 0.02122 0.00000 0.01327 0.00000 0.00419 96 3PZ 0.00000 0.00764 0.00000 0.00000 0.00000 97 4XX -0.00120 0.00000 -0.00206 0.00000 -0.00195 98 4YY 0.00272 0.00000 0.00381 0.00000 0.00140 99 4ZZ -0.00058 0.00000 -0.00047 0.00000 -0.00052 100 4XY 0.00000 0.00000 0.00000 0.00020 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00165 0.00000 0.00000 0.00000 103 13 H 1S 0.02060 0.00000 0.04188 0.03177 0.00859 104 2S 0.01367 0.00000 0.03433 0.02509 0.00802 105 14 H 1S -0.00056 0.00000 -0.00461 0.00063 -0.00305 106 2S -0.00853 0.00000 -0.01821 0.00141 -0.01243 81 82 83 84 85 81 3PZ 0.16295 82 4XX 0.00000 0.00139 83 4YY 0.00000 -0.00025 0.00131 84 4ZZ 0.00000 -0.00002 0.00009 0.00092 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00135 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 -0.00021 0.00000 0.00000 89 2S 0.00000 -0.00042 0.00349 -0.00026 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00164 91 2PY 0.00000 -0.00120 0.00272 -0.00058 0.00000 92 2PZ 0.00764 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00206 0.00381 -0.00047 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 95 3PY 0.00000 -0.00195 0.00140 -0.00052 0.00000 96 3PZ 0.00445 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00002 -0.00001 0.00000 0.00000 98 4YY 0.00000 -0.00001 -0.00003 -0.00006 0.00000 99 4ZZ 0.00000 0.00000 -0.00006 0.00001 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00025 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00136 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00441 -0.00099 -0.00073 0.00302 104 2S 0.00000 0.00455 -0.00177 -0.00083 0.00069 105 14 H 1S 0.00000 0.00000 0.00002 0.00000 0.00007 106 2S 0.00000 0.00015 -0.00022 0.00008 0.00034 86 87 88 89 90 86 4XZ 0.00038 87 4YZ 0.00000 0.00063 88 12 C 1S 0.00000 0.00000 2.05259 89 2S 0.00000 0.00000 -0.01380 0.32746 90 2PX 0.00000 0.00000 0.00000 0.00000 0.42475 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00165 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.02927 0.19657 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.05855 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00136 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00158 0.00159 0.00000 98 4YY 0.00000 0.00000 -0.00135 -0.00245 0.00000 99 4ZZ 0.00000 0.00000 -0.00090 -0.01130 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00011 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00016 -0.00014 104 2S 0.00000 0.00000 0.00018 -0.00251 -0.00235 105 14 H 1S 0.00000 0.00000 -0.00200 0.03136 0.07817 106 2S 0.00000 0.00000 -0.00122 0.01187 0.05192 91 92 93 94 95 91 2PY 0.40858 92 2PZ 0.00000 0.33746 93 3S 0.00000 0.00000 0.22192 94 3PX 0.00000 0.00000 0.00000 0.03851 95 3PY 0.07635 0.00000 0.00000 0.00000 0.05044 96 3PZ 0.00000 0.13259 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00257 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00150 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00698 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00056 0.00000 -0.00461 0.00063 -0.00305 104 2S -0.00853 0.00000 -0.01821 0.00141 -0.01243 105 14 H 1S 0.02059 0.00000 0.04188 0.03177 0.00858 106 2S 0.01367 0.00000 0.03433 0.02509 0.00802 96 97 98 99 100 96 3PZ 0.16295 97 4XX 0.00000 0.00139 98 4YY 0.00000 -0.00025 0.00131 99 4ZZ 0.00000 -0.00002 0.00009 0.00092 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00135 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00002 0.00000 0.00007 104 2S 0.00000 0.00015 -0.00022 0.00008 0.00034 105 14 H 1S 0.00000 0.00441 -0.00100 -0.00073 0.00302 106 2S 0.00000 0.00455 -0.00177 -0.00083 0.00069 101 102 103 104 105 101 4XZ 0.00038 102 4YZ 0.00000 0.00063 103 13 H 1S 0.00000 0.00000 0.21768 104 2S 0.00000 0.00000 0.11669 0.16827 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00088 0.21768 106 2S 0.00000 0.00000 -0.00088 -0.00464 0.11669 106 106 2S 0.16827 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70817 3 2PX 0.74973 4 2PY 0.73957 5 2PZ 0.56403 6 3S 0.52571 7 3PX 0.17246 8 3PY 0.22716 9 3PZ 0.42329 10 4XX 0.00095 11 4YY 0.01423 12 4ZZ -0.02445 13 4XY 0.00953 14 4XZ 0.00712 15 4YZ 0.00150 16 2 C 1S 1.99188 17 2S 0.70817 18 2PX 0.74973 19 2PY 0.73957 20 2PZ 0.56404 21 3S 0.52570 22 3PX 0.17246 23 3PY 0.22716 24 3PZ 0.42329 25 4XX 0.00095 26 4YY 0.01423 27 4ZZ -0.02445 28 4XY 0.00953 29 4XZ 0.00712 30 4YZ 0.00150 31 3 H 1S 0.53323 32 2S 0.34457 33 4 H 1S 0.53323 34 2S 0.34457 35 5 C 1S 1.99214 36 2S 0.67942 37 2PX 0.70755 38 2PY 0.69118 39 2PZ 0.71082 40 3S 0.59434 41 3PX 0.30495 42 3PY 0.26200 43 3PZ 0.33759 44 4XX -0.00157 45 4YY -0.00215 46 4ZZ 0.00459 47 4XY 0.00828 48 4XZ 0.01056 49 4YZ 0.00681 50 6 H 1S 0.52597 51 2S 0.32766 52 7 H 1S 0.52560 53 2S 0.32782 54 8 C 1S 1.99214 55 2S 0.67942 56 2PX 0.70755 57 2PY 0.69118 58 2PZ 0.71082 59 3S 0.59434 60 3PX 0.30497 61 3PY 0.26200 62 3PZ 0.33759 63 4XX -0.00157 64 4YY -0.00215 65 4ZZ 0.00459 66 4XY 0.00828 67 4XZ 0.01056 68 4YZ 0.00681 69 9 H 1S 0.52595 70 2S 0.32762 71 10 H 1S 0.52561 72 2S 0.32786 73 11 C 1S 1.99185 74 2S 0.70806 75 2PX 0.76190 76 2PY 0.73646 77 2PZ 0.57630 78 3S 0.50095 79 3PX 0.19901 80 3PY 0.19589 81 3PZ 0.43860 82 4XX 0.01137 83 4YY 0.00179 84 4ZZ -0.02430 85 4XY 0.01215 86 4XZ 0.00335 87 4YZ 0.00529 88 12 C 1S 1.99185 89 2S 0.70806 90 2PX 0.76190 91 2PY 0.73646 92 2PZ 0.57630 93 3S 0.50095 94 3PX 0.19902 95 3PY 0.19589 96 3PZ 0.43860 97 4XX 0.01137 98 4YY 0.00179 99 4ZZ -0.02430 100 4XY 0.01215 101 4XZ 0.00335 102 4YZ 0.00529 103 13 H 1S 0.53387 104 2S 0.34523 105 14 H 1S 0.53387 106 2S 0.34523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898901 -0.030801 0.000072 0.360666 -0.028197 0.001832 2 C -0.030801 4.898902 0.360667 0.000072 0.372967 -0.034137 3 H 0.000072 0.360667 0.609812 0.000009 -0.056611 -0.000842 4 H 0.360666 0.000072 0.000009 0.609812 0.004685 -0.000146 5 C -0.028197 0.372967 -0.056611 0.004685 5.056848 0.365964 6 H 0.001832 -0.034137 -0.000842 -0.000146 0.365964 0.601607 7 H 0.001824 -0.034559 -0.000694 -0.000147 0.366276 -0.039886 8 C 0.372964 -0.028195 0.004685 -0.056611 0.338877 -0.032347 9 H -0.034210 0.001810 -0.000146 -0.000801 -0.032368 -0.013008 10 H -0.034485 0.001845 -0.000147 -0.000735 -0.032529 0.004813 11 C 0.676772 -0.030296 0.005691 -0.036451 -0.032906 0.001441 12 C -0.030294 0.676769 -0.036451 0.005691 -0.022923 -0.001504 13 H -0.050673 0.006511 -0.000158 -0.008089 -0.000128 0.000013 14 H 0.006510 -0.050673 -0.008089 -0.000158 0.006564 -0.000173 7 8 9 10 11 12 1 C 0.001824 0.372964 -0.034210 -0.034485 0.676772 -0.030294 2 C -0.034559 -0.028195 0.001810 0.001845 -0.030296 0.676769 3 H -0.000694 0.004685 -0.000146 -0.000147 0.005691 -0.036451 4 H -0.000147 -0.056611 -0.000801 -0.000735 -0.036451 0.005691 5 C 0.366276 0.338877 -0.032368 -0.032529 -0.032906 -0.022923 6 H -0.039886 -0.032347 -0.013008 0.004813 0.001441 -0.001504 7 H 0.602009 -0.032552 0.004843 -0.013202 0.001488 -0.001813 8 C -0.032552 5.056855 0.365929 0.366308 -0.022922 -0.032909 9 H 0.004843 0.365929 0.601675 -0.039886 -0.001559 0.001455 10 H -0.013202 0.366308 -0.039886 0.601939 -0.001756 0.001473 11 C 0.001488 -0.022922 -0.001559 -0.001756 4.828388 0.418279 12 C -0.001813 -0.032909 0.001455 0.001473 0.418279 4.828397 13 H 0.000013 0.006564 -0.000173 -0.000173 0.362379 -0.049892 14 H -0.000173 -0.000128 0.000013 0.000013 -0.049892 0.362379 13 14 1 C -0.050673 0.006510 2 C 0.006511 -0.050673 3 H -0.000158 -0.008089 4 H -0.008089 -0.000158 5 C -0.000128 0.006564 6 H 0.000013 -0.000173 7 H 0.000013 -0.000173 8 C 0.006564 -0.000128 9 H -0.000173 0.000013 10 H -0.000173 0.000013 11 C 0.362379 -0.049892 12 C -0.049892 0.362379 13 H 0.619322 -0.006421 14 H -0.006421 0.619320 Mulliken charges: 1 1 C -0.110880 2 C -0.110881 3 H 0.122204 4 H 0.122204 5 C -0.306520 6 H 0.146373 7 H 0.146573 8 C -0.306519 9 H 0.146425 10 H 0.146521 11 C -0.118657 12 C -0.118658 13 H 0.120906 14 H 0.120907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011324 2 C 0.011323 5 C -0.013573 8 C -0.013573 11 C 0.002250 12 C 0.002249 Electronic spatial extent (au): = 516.7750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5312 Y= 0.0000 Z= -0.0020 Tot= 0.5312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1460 YY= -34.7816 ZZ= -38.4770 XY= 0.0000 XZ= 0.0021 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6555 YY= 1.0200 ZZ= -2.6755 XY= 0.0000 XZ= 0.0021 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8680 YYY= 0.0000 ZZZ= 0.0217 XYY= -0.3282 XXY= 0.0001 XXZ= -0.0071 XZZ= -3.8348 YZZ= -0.0002 YYZ= -0.0732 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.6549 YYYY= -304.9033 ZZZZ= -53.5258 XXXY= 0.0006 XXXZ= 0.0773 YYYX= -0.0003 YYYZ= 0.0243 ZZZX= -0.0311 ZZZY= -0.0123 XXYY= -106.9100 XXZZ= -64.0717 YYZZ= -66.4521 XXYZ= 0.0217 YYXZ= 0.0025 ZZXY= -0.0001 N-N= 2.177366586729D+02 E-N=-9.752726226205D+02 KE= 2.310811278676D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187226 15.881912 2 O -10.187035 15.888884 3 O -10.180206 15.879958 4 O -10.180203 15.878772 5 O -10.176703 15.877914 6 O -10.176374 15.886029 7 O -0.828355 1.428270 8 O -0.737026 1.476033 9 O -0.736089 1.564965 10 O -0.613551 1.443054 11 O -0.585437 1.399137 12 O -0.498545 0.936058 13 O -0.466513 1.320273 14 O -0.451873 0.876380 15 O -0.421300 1.387310 16 O -0.407276 1.220977 17 O -0.381598 1.213510 18 O -0.360596 1.026269 19 O -0.327309 1.385247 20 O -0.315565 1.357400 21 O -0.302549 1.012974 22 O -0.199693 1.199237 23 V -0.016624 1.254318 24 V 0.088263 0.899750 25 V 0.107418 1.480146 26 V 0.125529 0.914071 27 V 0.128331 0.890968 28 V 0.146056 0.985590 29 V 0.169608 1.302170 30 V 0.171579 1.308852 31 V 0.196194 1.184670 32 V 0.229918 1.068759 33 V 0.238397 1.429084 34 V 0.253758 1.394496 35 V 0.274676 1.698326 36 V 0.347304 1.440531 37 V 0.457641 2.140941 38 V 0.486504 1.513293 39 V 0.521361 1.897806 40 V 0.540621 1.794835 41 V 0.541429 1.939236 42 V 0.583865 2.162851 43 V 0.593548 2.012755 44 V 0.614901 2.086132 45 V 0.636609 2.064570 46 V 0.637321 1.882188 47 V 0.644318 2.388815 48 V 0.667712 2.177545 49 V 0.688203 2.490311 50 V 0.704146 1.991917 51 V 0.709722 2.292954 52 V 0.770106 2.538041 53 V 0.839487 2.521021 54 V 0.851846 2.694913 55 V 0.858596 2.682883 56 V 0.877117 2.665616 57 V 0.878631 2.621940 58 V 0.914082 2.501663 59 V 0.919399 2.517869 60 V 0.937122 2.544792 61 V 0.939615 1.942148 62 V 0.945691 2.660157 63 V 0.972619 2.592767 64 V 1.063972 2.233624 65 V 1.127103 2.236391 66 V 1.188008 2.323839 67 V 1.208904 2.238480 68 V 1.271104 2.392755 69 V 1.335597 2.382472 70 V 1.466783 2.615893 71 V 1.481787 2.517489 72 V 1.506965 2.648724 73 V 1.515879 2.703405 74 V 1.697741 2.900422 75 V 1.714575 3.055833 76 V 1.834218 2.950260 77 V 1.842916 3.107110 78 V 1.892944 3.091998 79 V 1.896997 3.232405 80 V 1.908235 3.324407 81 V 1.998783 3.211569 82 V 2.010111 3.496879 83 V 2.021570 3.518630 84 V 2.123805 3.600923 85 V 2.161906 3.394383 86 V 2.196125 3.486649 87 V 2.219397 3.582549 88 V 2.232160 3.423594 89 V 2.335992 3.578814 90 V 2.355824 3.693666 91 V 2.431406 3.806693 92 V 2.490425 3.871298 93 V 2.554350 4.227375 94 V 2.596745 3.863350 95 V 2.643626 4.219268 96 V 2.667423 4.657952 97 V 2.695796 4.172559 98 V 2.731616 4.444459 99 V 2.986772 4.850445 100 V 3.232697 5.026686 101 V 4.083897 10.157232 102 V 4.166617 10.204792 103 V 4.175014 10.206620 104 V 4.347495 10.161283 105 V 4.404106 10.283032 106 V 4.676414 10.527712 Total kinetic energy from orbitals= 2.310811278676D+02 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 0.002583454 0.004880532 0.003507916 2 6 0.002645629 -0.004879445 0.003466807 3 1 0.001969973 -0.000213519 0.002947848 4 1 0.001976919 0.000215023 0.002942808 5 6 -0.006554880 -0.005860787 -0.007891012 6 1 -0.003586129 -0.000116490 0.005887539 7 1 0.007148367 -0.000075905 -0.001921562 8 6 -0.006469193 0.005857771 -0.007957660 9 1 -0.003592833 0.000137456 0.005864454 10 1 0.007171064 0.000056655 -0.001908434 11 6 -0.000696369 0.002756262 -0.001103332 12 6 -0.000671546 -0.002757425 -0.001121170 13 1 -0.000961318 0.002812242 -0.001359204 14 1 -0.000963137 -0.002812371 -0.001354998 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957660 RMS 0.003887145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010926966 RMS 0.002842096 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00444 0.01277 0.01466 0.01676 0.02034 Eigenvalues --- 0.02039 0.02379 0.03477 0.03527 0.05370 Eigenvalues --- 0.05658 0.09916 0.09926 0.10065 0.12543 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21970 Eigenvalues --- 0.21995 0.22000 0.27827 0.31361 0.32160 Eigenvalues --- 0.32499 0.32502 0.32604 0.32607 0.34951 Eigenvalues --- 0.34951 0.35078 0.35078 0.35958 0.54234 Eigenvalues --- 0.55985 RFO step: Lambda=-2.36889547D-03 EMin= 4.43872590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01960990 RMS(Int)= 0.00018354 Iteration 2 RMS(Cart)= 0.00017533 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00016 0.00000 0.00046 0.00046 2.05800 R2 2.83400 0.00656 0.00000 0.02005 0.02005 2.85405 R3 2.53441 -0.00243 0.00000 -0.00422 -0.00422 2.53019 R4 2.05754 0.00016 0.00000 0.00046 0.00046 2.05800 R5 2.83400 0.00656 0.00000 0.02006 0.02005 2.85405 R6 2.53441 -0.00243 0.00000 -0.00422 -0.00422 2.53020 R7 2.09747 -0.00636 0.00000 -0.01936 -0.01936 2.07812 R8 2.09939 -0.00685 0.00000 -0.02091 -0.02091 2.07848 R9 2.91595 0.01093 0.00000 0.03825 0.03824 2.95419 R10 2.09753 -0.00634 0.00000 -0.01932 -0.01932 2.07822 R11 2.09934 -0.00686 0.00000 -0.02096 -0.02096 2.07838 R12 2.76251 0.00579 0.00000 0.01574 0.01575 2.77826 R13 2.05549 -0.00020 0.00000 -0.00058 -0.00058 2.05491 R14 2.05549 -0.00020 0.00000 -0.00057 -0.00057 2.05491 A1 2.00398 0.00419 0.00000 0.02552 0.02552 2.02950 A2 2.12593 -0.00310 0.00000 -0.01940 -0.01940 2.10653 A3 2.15327 -0.00109 0.00000 -0.00612 -0.00612 2.14715 A4 2.00399 0.00419 0.00000 0.02552 0.02552 2.02951 A5 2.12593 -0.00310 0.00000 -0.01940 -0.01940 2.10653 A6 2.15326 -0.00109 0.00000 -0.00612 -0.00612 2.14714 A7 1.89426 -0.00058 0.00000 -0.00597 -0.00600 1.88825 A8 1.89089 -0.00050 0.00000 -0.00440 -0.00444 1.88645 A9 2.01867 -0.00091 0.00000 -0.00185 -0.00186 2.01680 A10 1.84194 -0.00169 0.00000 -0.02222 -0.02235 1.81959 A11 1.90620 0.00179 0.00000 0.01543 0.01542 1.92162 A12 1.90374 0.00177 0.00000 0.01664 0.01663 1.92037 A13 2.01866 -0.00091 0.00000 -0.00185 -0.00186 2.01680 A14 1.89394 -0.00058 0.00000 -0.00588 -0.00590 1.88803 A15 1.89120 -0.00051 0.00000 -0.00450 -0.00454 1.88667 A16 1.90626 0.00179 0.00000 0.01556 0.01554 1.92180 A17 1.90368 0.00177 0.00000 0.01652 0.01652 1.92020 A18 1.84195 -0.00169 0.00000 -0.02223 -0.02236 1.81959 A19 2.11123 0.00200 0.00000 0.00799 0.00800 2.11922 A20 2.12928 -0.00435 0.00000 -0.02464 -0.02464 2.10464 A21 2.04267 0.00235 0.00000 0.01665 0.01665 2.05932 A22 2.11123 0.00200 0.00000 0.00799 0.00800 2.11923 A23 2.12928 -0.00435 0.00000 -0.02463 -0.02463 2.10464 A24 2.04267 0.00235 0.00000 0.01665 0.01664 2.05932 D1 3.13666 0.00006 0.00000 0.00374 0.00372 3.14038 D2 0.98823 -0.00120 0.00000 -0.01080 -0.01076 0.97747 D3 -1.00364 0.00134 0.00000 0.02061 0.02056 -0.98308 D4 -0.00511 0.00007 0.00000 0.00429 0.00428 -0.00083 D5 -2.15354 -0.00119 0.00000 -0.01025 -0.01021 -2.16375 D6 2.13777 0.00135 0.00000 0.02117 0.02112 2.15889 D7 -3.13406 -0.00004 0.00000 -0.00306 -0.00307 -3.13714 D8 0.00225 -0.00002 0.00000 -0.00080 -0.00082 0.00142 D9 0.00773 -0.00005 0.00000 -0.00366 -0.00366 0.00407 D10 -3.13915 -0.00003 0.00000 -0.00139 -0.00141 -3.14056 D11 -0.98361 0.00119 0.00000 0.01121 0.01117 -0.97243 D12 1.00825 -0.00135 0.00000 -0.02019 -0.02014 0.98811 D13 -3.13221 -0.00006 0.00000 -0.00309 -0.00308 -3.13529 D14 2.15873 0.00120 0.00000 0.01149 0.01145 2.17018 D15 -2.13259 -0.00134 0.00000 -0.01991 -0.01986 -2.15246 D16 0.01013 -0.00005 0.00000 -0.00282 -0.00280 0.00733 D17 3.13410 0.00005 0.00000 0.00400 0.00400 3.13810 D18 -0.00215 0.00002 0.00000 0.00106 0.00108 -0.00107 D19 -0.00829 0.00005 0.00000 0.00373 0.00373 -0.00456 D20 3.13864 0.00001 0.00000 0.00079 0.00081 3.13945 D21 -0.00342 -0.00001 0.00000 -0.00108 -0.00108 -0.00450 D22 2.13850 -0.00001 0.00000 0.00217 0.00214 2.14065 D23 -2.13970 -0.00009 0.00000 -0.00685 -0.00685 -2.14655 D24 -2.14573 -0.00001 0.00000 -0.00410 -0.00408 -2.14981 D25 -0.00380 0.00000 0.00000 -0.00086 -0.00086 -0.00466 D26 2.00119 -0.00008 0.00000 -0.00987 -0.00985 1.99133 D27 2.13249 0.00007 0.00000 0.00490 0.00490 2.13739 D28 -2.00877 0.00008 0.00000 0.00815 0.00813 -2.00064 D29 -0.00379 0.00000 0.00000 -0.00087 -0.00087 -0.00465 D30 -0.00096 -0.00001 0.00000 -0.00048 -0.00049 -0.00145 D31 3.13554 0.00001 0.00000 0.00220 0.00224 3.13778 D32 -3.13753 -0.00001 0.00000 -0.00251 -0.00256 -3.14008 D33 -0.00102 0.00000 0.00000 0.00017 0.00017 -0.00085 Item Value Threshold Converged? Maximum Force 0.010927 0.000450 NO RMS Force 0.002842 0.000300 NO Maximum Displacement 0.054619 0.001800 NO RMS Displacement 0.019582 0.001200 NO Predicted change in Energy=-1.198762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216617 0.461095 0.002877 2 6 0 -0.215038 -2.405182 0.002564 3 1 0 -0.203137 -3.494127 0.011304 4 1 0 -0.206214 1.550053 0.012075 5 6 0 -1.024342 -1.754012 -1.093796 6 1 0 -0.661358 -2.133491 -2.060004 7 1 0 -2.055924 -2.129432 -1.025650 8 6 0 -1.022508 -0.190723 -1.095610 9 1 0 -0.654147 0.185859 -2.060978 10 1 0 -2.053524 0.187074 -1.033135 11 6 0 0.456938 -0.236676 0.925996 12 6 0 0.458433 -1.706868 0.925335 13 1 0 1.024173 0.273896 1.700608 14 1 0 1.027365 -2.216981 1.699005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866277 0.000000 3 H 3.955255 1.089046 0.000000 4 H 1.089046 3.955256 5.044181 0.000000 5 C 2.600348 1.510298 2.218925 3.578984 0.000000 6 H 3.344421 2.127723 2.520241 4.250784 1.099691 7 H 3.339424 2.126529 2.523983 4.246988 1.099885 8 C 1.510298 2.600350 3.578982 2.218919 1.563291 9 H 2.127600 3.341334 4.247360 2.521748 2.198996 10 H 2.126649 3.342528 4.250416 2.522445 2.197888 11 C 1.338921 2.450856 3.447223 2.113628 2.928490 12 C 2.450855 1.338922 2.113628 3.447221 2.505541 13 H 2.111136 3.405357 4.307904 2.448177 4.014663 14 H 3.405354 2.111136 2.448177 4.307899 3.496224 6 7 8 9 10 6 H 0.000000 7 H 1.736295 0.000000 8 C 2.198826 2.198053 0.000000 9 H 2.319362 2.897837 1.099745 0.000000 10 H 2.894410 2.316520 1.099831 1.736294 0.000000 11 C 3.710080 3.702151 2.505546 3.214818 3.212503 12 C 3.216860 3.210436 2.928498 3.706523 3.705746 13 H 4.772707 4.763977 3.496228 4.119956 4.117415 14 H 4.121760 4.115590 4.014670 4.768500 4.768223 11 12 13 14 11 C 0.000000 12 C 1.470193 0.000000 13 H 1.087412 2.201031 0.000000 14 H 2.201031 1.087412 2.490880 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138441 1.433149 -0.001181 2 6 0 0.138672 -1.433128 -0.002174 3 1 0 0.152587 -2.522077 -0.006423 4 1 0 0.152182 2.522104 -0.004306 5 6 0 -1.223929 -0.781743 0.001884 6 1 0 -1.788414 -1.161274 -0.862196 7 1 0 -1.779150 -1.156935 0.874069 8 6 0 -1.224062 0.781545 -0.000922 9 1 0 -1.784570 1.158074 -0.868964 10 1 0 -1.783402 1.159572 0.867330 11 6 0 1.281055 0.735199 0.001772 12 6 0 1.281175 -0.734994 0.000414 13 1 0 2.241228 1.245621 0.002427 14 1 0 2.241432 -1.245258 -0.000690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9876228 4.9654664 2.5650076 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9999473723 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000131 -0.000019 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415833797 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0102 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 -0.000328366 -0.000269907 -0.000459942 2 6 -0.000314377 0.000270193 -0.000469361 3 1 0.000270394 0.000268721 0.000486664 4 1 0.000257434 -0.000268482 0.000496535 5 6 -0.000549953 0.000314326 -0.000555203 6 1 0.000241571 0.000819587 -0.000124092 7 1 -0.000120633 0.000799412 0.000128523 8 6 -0.000535918 -0.000314386 -0.000564828 9 1 0.000262197 -0.000824412 -0.000112275 10 1 -0.000125363 -0.000794950 0.000105974 11 6 0.000537220 -0.001972682 0.000619580 12 6 0.000509826 0.001972477 0.000637741 13 1 -0.000055181 0.000438242 -0.000092501 14 1 -0.000048850 -0.000438140 -0.000096817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972682 RMS 0.000604155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193789 RMS 0.000484833 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-03 DEPred=-1.20D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4035D-01 Trust test= 9.32D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01278 0.01446 0.01651 0.02015 Eigenvalues --- 0.02033 0.02363 0.03430 0.03487 0.05293 Eigenvalues --- 0.05669 0.09990 0.10117 0.10666 0.12558 Eigenvalues --- 0.14682 0.16000 0.16000 0.16002 0.21924 Eigenvalues --- 0.22000 0.22149 0.29383 0.30928 0.31374 Eigenvalues --- 0.32501 0.32513 0.32605 0.32622 0.34951 Eigenvalues --- 0.34962 0.35078 0.35081 0.37502 0.54292 Eigenvalues --- 0.56186 RFO step: Lambda=-7.58555877D-05 EMin= 4.42610610D-03 Quartic linear search produced a step of -0.05022. Iteration 1 RMS(Cart)= 0.00413541 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00026 -0.00002 -0.00067 -0.00070 2.05730 R2 2.85405 0.00052 -0.00101 0.00323 0.00222 2.85627 R3 2.53019 0.00046 0.00021 0.00037 0.00058 2.53078 R4 2.05800 -0.00026 -0.00002 -0.00067 -0.00070 2.05730 R5 2.85405 0.00052 -0.00101 0.00323 0.00223 2.85628 R6 2.53020 0.00046 0.00021 0.00037 0.00058 2.53078 R7 2.07812 -0.00009 0.00097 -0.00186 -0.00089 2.07722 R8 2.07848 -0.00015 0.00105 -0.00216 -0.00111 2.07737 R9 2.95419 -0.00219 -0.00192 -0.00404 -0.00596 2.94823 R10 2.07822 -0.00010 0.00097 -0.00187 -0.00090 2.07732 R11 2.07838 -0.00015 0.00105 -0.00216 -0.00111 2.07727 R12 2.77826 -0.00181 -0.00079 -0.00354 -0.00433 2.77393 R13 2.05491 0.00011 0.00003 0.00025 0.00028 2.05519 R14 2.05491 0.00011 0.00003 0.00025 0.00028 2.05519 A1 2.02950 0.00028 -0.00128 0.00412 0.00284 2.03234 A2 2.10653 -0.00086 0.00097 -0.00636 -0.00539 2.10114 A3 2.14715 0.00058 0.00031 0.00225 0.00255 2.14970 A4 2.02951 0.00028 -0.00128 0.00411 0.00283 2.03234 A5 2.10653 -0.00086 0.00097 -0.00636 -0.00539 2.10114 A6 2.14714 0.00058 0.00031 0.00225 0.00255 2.14970 A7 1.88825 0.00045 0.00030 0.00274 0.00303 1.89129 A8 1.88645 0.00049 0.00022 0.00363 0.00385 1.89030 A9 2.01680 -0.00022 0.00009 -0.00122 -0.00113 2.01567 A10 1.81959 0.00037 0.00112 0.00321 0.00432 1.82390 A11 1.92162 -0.00050 -0.00077 -0.00424 -0.00501 1.91661 A12 1.92037 -0.00050 -0.00084 -0.00345 -0.00429 1.91608 A13 2.01680 -0.00022 0.00009 -0.00122 -0.00113 2.01567 A14 1.88803 0.00045 0.00030 0.00267 0.00296 1.89099 A15 1.88667 0.00049 0.00023 0.00370 0.00393 1.89059 A16 1.92180 -0.00049 -0.00078 -0.00418 -0.00496 1.91684 A17 1.92020 -0.00050 -0.00083 -0.00351 -0.00434 1.91586 A18 1.81959 0.00037 0.00112 0.00321 0.00431 1.82390 A19 2.11922 -0.00036 -0.00040 -0.00102 -0.00142 2.11780 A20 2.10464 -0.00027 0.00124 -0.00385 -0.00261 2.10203 A21 2.05932 0.00063 -0.00084 0.00487 0.00404 2.06335 A22 2.11923 -0.00036 -0.00040 -0.00102 -0.00142 2.11780 A23 2.10464 -0.00027 0.00124 -0.00385 -0.00261 2.10203 A24 2.05932 0.00063 -0.00084 0.00487 0.00403 2.06335 D1 3.14038 0.00003 -0.00019 0.00296 0.00277 -3.14003 D2 0.97747 0.00048 0.00054 0.00723 0.00778 0.98525 D3 -0.98308 -0.00040 -0.00103 0.00040 -0.00064 -0.98371 D4 -0.00083 0.00004 -0.00021 0.00337 0.00315 0.00232 D5 -2.16375 0.00049 0.00051 0.00764 0.00816 -2.15559 D6 2.15889 -0.00040 -0.00106 0.00081 -0.00026 2.15863 D7 -3.13714 -0.00003 0.00015 -0.00221 -0.00206 -3.13919 D8 0.00142 -0.00001 0.00004 -0.00061 -0.00057 0.00085 D9 0.00407 -0.00003 0.00018 -0.00264 -0.00245 0.00162 D10 -3.14056 -0.00002 0.00007 -0.00103 -0.00096 -3.14152 D11 -0.97243 -0.00047 -0.00056 -0.00569 -0.00626 -0.97870 D12 0.98811 0.00041 0.00101 0.00114 0.00216 0.99027 D13 -3.13529 -0.00002 0.00015 -0.00141 -0.00125 -3.13654 D14 2.17018 -0.00048 -0.00058 -0.00565 -0.00623 2.16396 D15 -2.15246 0.00041 0.00100 0.00119 0.00219 -2.15027 D16 0.00733 -0.00002 0.00014 -0.00136 -0.00122 0.00611 D17 3.13810 0.00003 -0.00020 0.00240 0.00220 3.14031 D18 -0.00107 0.00002 -0.00005 0.00076 0.00071 -0.00036 D19 -0.00456 0.00003 -0.00019 0.00236 0.00217 -0.00239 D20 3.13945 0.00002 -0.00004 0.00072 0.00067 3.14013 D21 -0.00450 -0.00001 0.00005 -0.00135 -0.00130 -0.00580 D22 2.14065 0.00003 -0.00011 -0.00207 -0.00218 2.13847 D23 -2.14655 -0.00009 0.00034 -0.00256 -0.00222 -2.14876 D24 -2.14981 -0.00004 0.00020 -0.00068 -0.00048 -2.15028 D25 -0.00466 -0.00001 0.00004 -0.00140 -0.00136 -0.00601 D26 1.99133 -0.00013 0.00049 -0.00189 -0.00140 1.98994 D27 2.13739 0.00008 -0.00025 -0.00019 -0.00044 2.13695 D28 -2.00064 0.00012 -0.00041 -0.00091 -0.00132 -2.00196 D29 -0.00465 -0.00001 0.00004 -0.00140 -0.00136 -0.00601 D30 -0.00145 0.00000 0.00002 -0.00035 -0.00033 -0.00177 D31 3.13778 0.00001 -0.00011 0.00124 0.00113 3.13892 D32 -3.14008 -0.00001 0.00013 -0.00190 -0.00177 3.14133 D33 -0.00085 0.00000 -0.00001 -0.00030 -0.00031 -0.00116 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.013668 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-4.107522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217359 0.458486 0.003757 2 6 0 -0.215305 -2.402573 0.003093 3 1 0 -0.202197 -3.491091 0.016292 4 1 0 -0.206242 1.547017 0.017775 5 6 0 -1.025682 -1.752433 -1.094708 6 1 0 -0.661714 -2.126937 -2.061951 7 1 0 -2.058478 -2.122855 -1.027081 8 6 0 -1.023326 -0.192301 -1.096903 9 1 0 -0.652432 0.178626 -2.062950 10 1 0 -2.055418 0.181172 -1.036528 11 6 0 0.458548 -0.237822 0.926709 12 6 0 0.460442 -1.705721 0.925753 13 1 0 1.024572 0.276691 1.699808 14 1 0 1.028692 -2.219775 1.697524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861060 0.000000 3 H 3.949626 1.088677 0.000000 4 H 1.088677 3.949627 5.038109 0.000000 5 C 2.597725 1.511476 2.221571 3.577076 0.000000 6 H 3.339014 2.130648 2.528075 4.246251 1.099220 7 H 3.334018 2.129974 2.531102 4.241517 1.099297 8 C 1.511475 2.597727 3.577075 2.221567 1.560135 9 H 2.130467 3.334997 4.241790 2.530019 2.192214 10 H 2.130154 3.338048 4.245983 2.529138 2.191477 11 C 1.339230 2.448120 3.442267 2.110392 2.929695 12 C 2.448119 1.339230 2.110392 3.442266 2.508587 13 H 2.109984 3.405083 4.305272 2.440874 4.016243 14 H 3.405081 2.109985 2.440875 4.305269 3.497916 6 7 8 9 10 6 H 0.000000 7 H 1.738367 0.000000 8 C 2.192007 2.191679 0.000000 9 H 2.305582 2.889085 1.099271 0.000000 10 H 2.884661 2.304049 1.099246 1.738367 0.000000 11 C 3.708885 3.702171 2.508591 3.216484 3.217123 12 C 3.219166 3.214424 2.929700 3.704268 3.706813 13 H 4.771983 4.764342 3.497918 4.120718 4.121044 14 H 4.123074 4.118675 4.016248 4.766516 4.769834 11 12 13 14 11 C 0.000000 12 C 1.467901 0.000000 13 H 1.087561 2.201672 0.000000 14 H 2.201672 1.087561 2.496471 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138704 1.430535 -0.000141 2 6 0 0.138826 -1.430524 -0.001417 3 1 0 0.157010 -2.519047 -0.003878 4 1 0 0.156796 2.519062 -0.001102 5 6 0 -1.225549 -0.780118 0.002034 6 1 0 -1.789951 -1.154746 -0.863639 7 1 0 -1.782271 -1.150195 0.874706 8 6 0 -1.225619 0.780013 -0.001586 9 1 0 -1.784814 1.150815 -0.872336 10 1 0 -1.787626 1.153831 0.866026 11 6 0 1.282548 0.734004 0.001351 12 6 0 1.282612 -0.733896 -0.000344 13 1 0 2.240805 1.248330 0.002419 14 1 0 2.240914 -1.248137 -0.001579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0048953 4.9545895 2.5668398 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0656558461 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000077 0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415876764 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0102 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 -0.000424085 0.000101085 -0.000569300 2 6 -0.000408283 -0.000100815 -0.000580572 3 1 0.000030857 -0.000018095 0.000087299 4 1 0.000016248 0.000018037 0.000098156 5 6 0.000105611 -0.000281811 0.000201856 6 1 0.000185107 -0.000013360 -0.000052030 7 1 -0.000100543 -0.000038874 0.000155653 8 6 0.000113185 0.000282009 0.000196123 9 1 0.000217840 0.000010993 -0.000048895 10 1 -0.000093639 0.000040961 0.000123482 11 6 0.000240735 -0.000757632 0.000271546 12 6 0.000221408 0.000757573 0.000285289 13 1 -0.000055000 0.000167374 -0.000082288 14 1 -0.000049441 -0.000167444 -0.000086320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757632 RMS 0.000264744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368739 RMS 0.000119185 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.30D-05 DEPred=-4.11D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.7240D-01 7.7291D-02 Trust test= 1.05D+00 RLast= 2.58D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00441 0.01254 0.01443 0.01647 0.02010 Eigenvalues --- 0.02035 0.02358 0.03446 0.03499 0.05318 Eigenvalues --- 0.05478 0.09956 0.10095 0.10751 0.12543 Eigenvalues --- 0.13417 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22310 0.29859 0.31370 0.32324 Eigenvalues --- 0.32501 0.32578 0.32605 0.34343 0.34951 Eigenvalues --- 0.35050 0.35078 0.35223 0.36434 0.54282 Eigenvalues --- 0.55845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.05008551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04809 -0.04809 Iteration 1 RMS(Cart)= 0.00134158 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R2 2.85627 -0.00037 0.00011 -0.00107 -0.00096 2.85531 R3 2.53078 0.00034 0.00003 0.00061 0.00064 2.53141 R4 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R5 2.85628 -0.00037 0.00011 -0.00107 -0.00096 2.85531 R6 2.53078 0.00034 0.00003 0.00061 0.00064 2.53141 R7 2.07722 0.00011 -0.00004 0.00027 0.00023 2.07746 R8 2.07737 0.00012 -0.00005 0.00028 0.00023 2.07760 R9 2.94823 0.00023 -0.00029 0.00095 0.00066 2.94889 R10 2.07732 0.00012 -0.00004 0.00030 0.00026 2.07758 R11 2.07727 0.00011 -0.00005 0.00026 0.00020 2.07748 R12 2.77393 -0.00037 -0.00021 -0.00109 -0.00130 2.77263 R13 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R14 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 A1 2.03234 0.00010 0.00014 0.00072 0.00086 2.03320 A2 2.10114 -0.00008 -0.00026 -0.00076 -0.00101 2.10013 A3 2.14970 -0.00002 0.00012 0.00003 0.00015 2.14986 A4 2.03234 0.00010 0.00014 0.00072 0.00086 2.03320 A5 2.10114 -0.00008 -0.00026 -0.00076 -0.00101 2.10013 A6 2.14970 -0.00002 0.00012 0.00003 0.00016 2.14985 A7 1.89129 -0.00006 0.00015 -0.00090 -0.00076 1.89053 A8 1.89030 -0.00005 0.00018 -0.00059 -0.00041 1.88989 A9 2.01567 0.00002 -0.00005 -0.00007 -0.00012 2.01555 A10 1.82390 0.00008 0.00021 0.00153 0.00173 1.82564 A11 1.91661 0.00000 -0.00024 -0.00016 -0.00040 1.91621 A12 1.91608 0.00001 -0.00021 0.00035 0.00015 1.91623 A13 2.01567 0.00002 -0.00005 -0.00007 -0.00012 2.01555 A14 1.89099 -0.00006 0.00014 -0.00101 -0.00087 1.89012 A15 1.89059 -0.00005 0.00019 -0.00049 -0.00030 1.89029 A16 1.91684 0.00001 -0.00024 -0.00008 -0.00032 1.91651 A17 1.91586 0.00001 -0.00021 0.00027 0.00007 1.91593 A18 1.82390 0.00008 0.00021 0.00153 0.00173 1.82563 A19 2.11780 0.00000 -0.00007 0.00003 -0.00004 2.11777 A20 2.10203 -0.00020 -0.00013 -0.00145 -0.00158 2.10045 A21 2.06335 0.00020 0.00019 0.00142 0.00161 2.06496 A22 2.11780 0.00000 -0.00007 0.00003 -0.00004 2.11777 A23 2.10203 -0.00020 -0.00013 -0.00145 -0.00158 2.10045 A24 2.06335 0.00020 0.00019 0.00142 0.00161 2.06496 D1 -3.14003 0.00002 0.00013 0.00213 0.00226 -3.13777 D2 0.98525 0.00004 0.00037 0.00308 0.00346 0.98870 D3 -0.98371 0.00000 -0.00003 0.00205 0.00202 -0.98169 D4 0.00232 0.00002 0.00015 0.00255 0.00270 0.00502 D5 -2.15559 0.00004 0.00039 0.00351 0.00390 -2.15169 D6 2.15863 0.00000 -0.00001 0.00247 0.00246 2.16109 D7 -3.13919 -0.00001 -0.00010 -0.00087 -0.00097 -3.14016 D8 0.00085 -0.00001 -0.00003 -0.00027 -0.00030 0.00055 D9 0.00162 -0.00001 -0.00012 -0.00130 -0.00142 0.00020 D10 -3.14152 -0.00001 -0.00005 -0.00071 -0.00076 3.14091 D11 -0.97870 -0.00003 -0.00030 -0.00086 -0.00116 -0.97986 D12 0.99027 0.00001 0.00010 0.00017 0.00028 0.99054 D13 -3.13654 0.00000 -0.00006 0.00012 0.00006 -3.13649 D14 2.16396 -0.00004 -0.00030 -0.00066 -0.00096 2.16300 D15 -2.15027 0.00000 0.00011 0.00037 0.00048 -2.14979 D16 0.00611 0.00000 -0.00006 0.00032 0.00026 0.00637 D17 3.14031 0.00001 0.00011 0.00126 0.00137 -3.14151 D18 -0.00036 0.00001 0.00003 0.00043 0.00046 0.00010 D19 -0.00239 0.00001 0.00010 0.00105 0.00116 -0.00123 D20 3.14013 0.00001 0.00003 0.00022 0.00025 3.14038 D21 -0.00580 -0.00001 -0.00006 -0.00198 -0.00204 -0.00784 D22 2.13847 -0.00007 -0.00010 -0.00343 -0.00354 2.13493 D23 -2.14876 0.00004 -0.00011 -0.00150 -0.00160 -2.15037 D24 -2.15028 0.00005 -0.00002 -0.00060 -0.00062 -2.15090 D25 -0.00601 -0.00001 -0.00007 -0.00205 -0.00212 -0.00813 D26 1.98994 0.00010 -0.00007 -0.00011 -0.00018 1.98976 D27 2.13695 -0.00005 -0.00002 -0.00254 -0.00256 2.13439 D28 -2.00196 -0.00012 -0.00006 -0.00399 -0.00406 -2.00602 D29 -0.00601 -0.00001 -0.00007 -0.00205 -0.00212 -0.00813 D30 -0.00177 0.00000 -0.00002 -0.00061 -0.00063 -0.00240 D31 3.13892 0.00000 0.00005 0.00020 0.00026 3.13917 D32 3.14133 -0.00001 -0.00009 -0.00119 -0.00128 3.14005 D33 -0.00116 0.00000 -0.00002 -0.00038 -0.00039 -0.00156 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006045 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-2.648493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218405 0.458278 0.003901 2 6 0 -0.215609 -2.402363 0.002692 3 1 0 -0.202383 -3.490873 0.017126 4 1 0 -0.207884 1.546799 0.019678 5 6 0 -1.026260 -1.752606 -1.094431 6 1 0 -0.661762 -2.127301 -2.061540 7 1 0 -2.059225 -2.122652 -1.025332 8 6 0 -1.023086 -0.192128 -1.097226 9 1 0 -0.649233 0.177944 -2.062617 10 1 0 -2.055110 0.182012 -1.037853 11 6 0 0.458589 -0.238165 0.926444 12 6 0 0.461160 -1.705376 0.924989 13 1 0 1.023863 0.277888 1.699059 14 1 0 1.029445 -2.220971 1.695700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860643 0.000000 3 H 3.949206 1.088686 0.000000 4 H 1.088686 3.949206 5.037675 0.000000 5 C 2.597494 1.510967 2.221689 3.577297 0.000000 6 H 3.338836 2.129734 2.528084 4.246938 1.099343 7 H 3.333037 2.129317 2.531128 4.240799 1.099420 8 C 1.510966 2.597495 3.577297 2.221687 1.560484 9 H 2.129483 3.333394 4.240899 2.530713 2.192386 10 H 2.129568 3.338487 4.246841 2.528489 2.191913 11 C 1.339567 2.447778 3.441490 2.110096 2.929547 12 C 2.447777 1.339567 2.110096 3.441489 2.508528 13 H 2.109344 3.405539 4.305362 2.438782 4.016155 14 H 3.405538 2.109345 2.438783 4.305360 3.497159 6 7 8 9 10 6 H 0.000000 7 H 1.739727 0.000000 8 C 2.192111 2.192185 0.000000 9 H 2.305279 2.890809 1.099409 0.000000 10 H 2.884836 2.304702 1.099354 1.739726 0.000000 11 C 3.708378 3.701366 2.508529 3.214794 3.217716 12 C 3.218436 3.214065 2.929550 3.702116 3.707641 13 H 4.771622 4.763437 3.497160 4.118185 4.120674 14 H 4.121384 4.117470 4.016158 4.764210 4.770861 11 12 13 14 11 C 0.000000 12 C 1.467214 0.000000 13 H 1.087557 2.202080 0.000000 14 H 2.202079 1.087557 2.498867 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138412 1.430324 0.000586 2 6 0 0.138482 -1.430318 -0.001137 3 1 0 0.157711 -2.518833 -0.002778 4 1 0 0.157589 2.518841 0.000970 5 6 0 -1.225498 -0.780268 0.002526 6 1 0 -1.789294 -1.155219 -0.863558 7 1 0 -1.781334 -1.149814 0.876142 8 6 0 -1.225538 0.780209 -0.002367 9 1 0 -1.782252 1.150019 -0.875299 10 1 0 -1.788497 1.154847 0.864409 11 6 0 1.282556 0.733637 0.001329 12 6 0 1.282592 -0.733576 -0.000965 13 1 0 2.239989 1.249485 0.002841 14 1 0 2.240051 -1.249376 -0.002556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0054170 4.9555710 2.5673673 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0789312355 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000043 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415879926 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0102 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 -0.000087009 -0.000001883 -0.000097922 2 6 -0.000063660 0.000002305 -0.000115067 3 1 -0.000001384 -0.000013180 0.000000043 4 1 -0.000021077 0.000013101 0.000014574 5 6 0.000052292 -0.000135178 0.000098483 6 1 -0.000026093 -0.000010021 -0.000022422 7 1 -0.000021042 -0.000019280 -0.000002045 8 6 0.000059744 0.000135227 0.000092758 9 1 0.000018450 0.000008297 -0.000021964 10 1 -0.000008025 0.000020735 -0.000044606 11 6 0.000071614 -0.000153849 0.000057083 12 6 0.000045652 0.000153780 0.000076211 13 1 -0.000013468 0.000029332 -0.000014797 14 1 -0.000005994 -0.000029386 -0.000020327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153849 RMS 0.000063298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124334 RMS 0.000028552 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.16D-06 DEPred=-2.65D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.7240D-01 3.5498D-02 Trust test= 1.19D+00 RLast= 1.18D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00379 0.01207 0.01442 0.01646 0.02008 Eigenvalues --- 0.02035 0.02350 0.03448 0.03500 0.05320 Eigenvalues --- 0.06116 0.09952 0.10085 0.10648 0.12539 Eigenvalues --- 0.13198 0.16000 0.16000 0.16010 0.21935 Eigenvalues --- 0.22000 0.22331 0.29930 0.31370 0.32311 Eigenvalues --- 0.32420 0.32539 0.32590 0.32683 0.34940 Eigenvalues --- 0.34951 0.35077 0.35078 0.36655 0.54281 Eigenvalues --- 0.54582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.49666524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24026 -0.23977 -0.00049 Iteration 1 RMS(Cart)= 0.00156121 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R2 2.85531 -0.00007 -0.00023 -0.00011 -0.00034 2.85497 R3 2.53141 0.00009 0.00015 0.00013 0.00028 2.53170 R4 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R5 2.85531 -0.00007 -0.00023 -0.00011 -0.00034 2.85497 R6 2.53141 0.00009 0.00015 0.00013 0.00028 2.53170 R7 2.07746 0.00001 0.00006 -0.00001 0.00005 2.07751 R8 2.07760 0.00003 0.00006 0.00003 0.00009 2.07769 R9 2.94889 0.00012 0.00016 0.00034 0.00049 2.94938 R10 2.07758 0.00003 0.00006 0.00004 0.00011 2.07769 R11 2.07748 0.00001 0.00005 -0.00002 0.00003 2.07751 R12 2.77263 -0.00007 -0.00031 -0.00018 -0.00049 2.77214 R13 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 A1 2.03320 -0.00001 0.00021 -0.00004 0.00017 2.03337 A2 2.10013 0.00000 -0.00025 -0.00004 -0.00029 2.09984 A3 2.14986 0.00001 0.00004 0.00008 0.00012 2.14997 A4 2.03320 -0.00001 0.00021 -0.00004 0.00017 2.03337 A5 2.10013 0.00000 -0.00025 -0.00004 -0.00029 2.09984 A6 2.14985 0.00001 0.00004 0.00008 0.00012 2.14997 A7 1.89053 0.00000 -0.00018 0.00023 0.00005 1.89058 A8 1.88989 0.00001 -0.00010 0.00021 0.00011 1.89000 A9 2.01555 -0.00001 -0.00003 -0.00008 -0.00011 2.01544 A10 1.82564 -0.00001 0.00042 -0.00034 0.00007 1.82571 A11 1.91621 0.00000 -0.00010 -0.00016 -0.00026 1.91595 A12 1.91623 0.00001 0.00003 0.00011 0.00014 1.91637 A13 2.01555 -0.00001 -0.00003 -0.00007 -0.00011 2.01544 A14 1.89012 0.00000 -0.00021 0.00008 -0.00012 1.89000 A15 1.89029 0.00001 -0.00007 0.00036 0.00029 1.89058 A16 1.91651 0.00001 -0.00008 -0.00005 -0.00012 1.91639 A17 1.91593 0.00000 0.00001 0.00000 0.00001 1.91594 A18 1.82563 -0.00001 0.00042 -0.00034 0.00007 1.82571 A19 2.11777 0.00000 -0.00001 -0.00002 -0.00003 2.11774 A20 2.10045 -0.00004 -0.00038 -0.00019 -0.00057 2.09989 A21 2.06496 0.00004 0.00039 0.00020 0.00059 2.06555 A22 2.11777 0.00000 -0.00001 -0.00002 -0.00003 2.11774 A23 2.10045 -0.00004 -0.00038 -0.00019 -0.00057 2.09989 A24 2.06496 0.00004 0.00039 0.00020 0.00059 2.06555 D1 -3.13777 0.00001 0.00054 0.00200 0.00255 -3.13522 D2 0.98870 0.00001 0.00083 0.00205 0.00288 0.99159 D3 -0.98169 0.00002 0.00049 0.00223 0.00271 -0.97898 D4 0.00502 0.00001 0.00065 0.00247 0.00312 0.00814 D5 -2.15169 0.00001 0.00094 0.00251 0.00346 -2.14824 D6 2.16109 0.00002 0.00059 0.00269 0.00329 2.16438 D7 -3.14016 -0.00001 -0.00023 -0.00009 -0.00032 -3.14048 D8 0.00055 0.00000 -0.00007 0.00000 -0.00008 0.00048 D9 0.00020 -0.00001 -0.00034 -0.00057 -0.00091 -0.00072 D10 3.14091 0.00000 -0.00018 -0.00049 -0.00067 3.14024 D11 -0.97986 0.00000 -0.00028 0.00123 0.00095 -0.97891 D12 0.99054 -0.00001 0.00007 0.00105 0.00112 0.99166 D13 -3.13649 0.00001 0.00001 0.00131 0.00132 -3.13517 D14 2.16300 0.00000 -0.00023 0.00168 0.00145 2.16444 D15 -2.14979 -0.00001 0.00012 0.00150 0.00161 -2.14817 D16 0.00637 0.00001 0.00006 0.00175 0.00182 0.00818 D17 -3.14151 0.00000 0.00033 0.00065 0.00098 -3.14053 D18 0.00010 0.00000 0.00011 0.00024 0.00036 0.00046 D19 -0.00123 0.00000 0.00028 0.00019 0.00046 -0.00076 D20 3.14038 0.00000 0.00006 -0.00022 -0.00016 3.14022 D21 -0.00784 -0.00001 -0.00049 -0.00291 -0.00340 -0.01124 D22 2.13493 -0.00001 -0.00085 -0.00288 -0.00374 2.13120 D23 -2.15037 -0.00002 -0.00039 -0.00332 -0.00371 -2.15408 D24 -2.15090 -0.00001 -0.00015 -0.00304 -0.00319 -2.15409 D25 -0.00813 -0.00001 -0.00051 -0.00301 -0.00352 -0.01166 D26 1.98976 -0.00002 -0.00004 -0.00346 -0.00350 1.98626 D27 2.13439 0.00000 -0.00061 -0.00260 -0.00321 2.13118 D28 -2.00602 0.00000 -0.00098 -0.00257 -0.00355 -2.00957 D29 -0.00813 -0.00001 -0.00051 -0.00302 -0.00353 -0.01166 D30 -0.00240 0.00000 -0.00015 -0.00089 -0.00104 -0.00344 D31 3.13917 0.00000 0.00006 -0.00049 -0.00043 3.13874 D32 3.14005 -0.00001 -0.00031 -0.00097 -0.00128 3.13877 D33 -0.00156 -0.00001 -0.00010 -0.00057 -0.00067 -0.00223 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005849 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.680437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219268 0.458195 0.004437 2 6 0 -0.215233 -2.402280 0.002318 3 1 0 -0.201728 -3.490801 0.016900 4 1 0 -0.209657 1.546726 0.021236 5 6 0 -1.026977 -1.752734 -1.093872 6 1 0 -0.664075 -2.128107 -2.061348 7 1 0 -2.060159 -2.121995 -1.023112 8 6 0 -1.022441 -0.192000 -1.097666 9 1 0 -0.646138 0.177013 -2.062574 10 1 0 -2.054276 0.183089 -1.040748 11 6 0 0.458335 -0.238297 0.926712 12 6 0 0.462033 -1.705243 0.924429 13 1 0 1.022834 0.278317 1.699514 14 1 0 1.030852 -2.221399 1.694363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860479 0.000000 3 H 3.949055 1.088703 0.000000 4 H 1.088703 3.949055 5.037535 0.000000 5 C 2.597477 1.510785 2.221650 3.577417 0.000000 6 H 3.339803 2.129636 2.527808 4.248299 1.099369 7 H 3.331984 2.129277 2.531605 4.239638 1.099466 8 C 1.510785 2.597477 3.577418 2.221649 1.560746 9 H 2.129276 3.331998 4.239643 2.531579 2.192566 10 H 2.129636 3.339791 4.248297 2.527832 2.192163 11 C 1.339716 2.447656 3.441254 2.110072 2.929579 12 C 2.447656 1.339716 2.110072 3.441253 2.508575 13 H 2.109138 3.405713 4.305461 2.438138 4.016205 14 H 3.405713 2.109138 2.438138 4.305460 3.496937 6 7 8 9 10 6 H 0.000000 7 H 1.739834 0.000000 8 C 2.192173 2.192556 0.000000 9 H 2.305190 2.892296 1.099465 0.000000 10 H 2.883732 2.305159 1.099371 1.739834 0.000000 11 C 3.709406 3.700398 2.508575 3.213748 3.218956 12 C 3.218975 3.213729 2.929579 3.700421 3.709384 13 H 4.772905 4.762251 3.496936 4.116921 4.121494 14 H 4.121511 4.116905 4.016205 4.762274 4.772883 11 12 13 14 11 C 0.000000 12 C 1.466953 0.000000 13 H 1.087553 2.202218 0.000000 14 H 2.202217 1.087553 2.499734 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138357 1.430239 0.001227 2 6 0 0.138373 -1.430238 -0.001243 3 1 0 0.157867 -2.518765 -0.002720 4 1 0 0.157838 2.518767 0.002652 5 6 0 -1.225490 -0.780372 0.003509 6 1 0 -1.790429 -1.156230 -0.861469 7 1 0 -1.780227 -1.148881 0.878319 8 6 0 -1.225499 0.780358 -0.003504 9 1 0 -1.780262 1.148877 -0.878293 10 1 0 -1.790421 1.156194 0.861496 11 6 0 1.282632 0.733482 0.001650 12 6 0 1.282641 -0.733467 -0.001637 13 1 0 2.239766 1.249874 0.003869 14 1 0 2.239781 -1.249848 -0.003862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0055537 4.9555521 2.5674155 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0792340581 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000023 0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415880749 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0102 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 0.000016620 -0.000022210 0.000057843 2 6 0.000050344 0.000022593 0.000033027 3 1 0.000003408 -0.000002926 -0.000023885 4 1 -0.000024787 0.000002884 -0.000003131 5 6 0.000011598 -0.000008378 0.000028755 6 1 -0.000056019 -0.000007822 -0.000004528 7 1 -0.000004548 -0.000006265 0.000005795 8 6 0.000022859 0.000008302 0.000020427 9 1 0.000007351 0.000005431 -0.000003590 10 1 0.000013516 0.000008525 -0.000054872 11 6 -0.000006497 0.000079730 -0.000047896 12 6 -0.000043396 -0.000079832 -0.000020622 13 1 -0.000000630 -0.000018629 0.000010334 14 1 0.000010180 0.000018596 0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079832 RMS 0.000029469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043714 RMS 0.000014306 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.23D-07 DEPred=-4.68D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.36D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00043 0.01362 0.01444 0.01646 0.02007 Eigenvalues --- 0.02034 0.02371 0.03442 0.03509 0.05320 Eigenvalues --- 0.06089 0.09951 0.10075 0.10990 0.12540 Eigenvalues --- 0.15448 0.16000 0.16000 0.17454 0.21935 Eigenvalues --- 0.22000 0.22715 0.30144 0.31370 0.32339 Eigenvalues --- 0.32460 0.32576 0.32587 0.34827 0.34951 Eigenvalues --- 0.35068 0.35078 0.36066 0.41935 0.54281 Eigenvalues --- 0.77489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.69187808D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10384 1.78580 -0.89166 0.00203 Iteration 1 RMS(Cart)= 0.00329996 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00000 -0.00001 0.00009 0.00008 2.05743 R2 2.85497 0.00000 -0.00055 -0.00033 -0.00089 2.85408 R3 2.53170 -0.00004 0.00031 0.00042 0.00073 2.53243 R4 2.05735 0.00000 -0.00001 0.00009 0.00008 2.05743 R5 2.85497 0.00000 -0.00055 -0.00033 -0.00089 2.85408 R6 2.53170 -0.00004 0.00031 0.00042 0.00073 2.53243 R7 2.07751 -0.00001 0.00016 -0.00002 0.00014 2.07765 R8 2.07769 0.00001 0.00013 0.00009 0.00022 2.07790 R9 2.94938 0.00002 0.00016 0.00110 0.00126 2.95064 R10 2.07769 0.00001 0.00014 0.00012 0.00026 2.07795 R11 2.07751 -0.00001 0.00016 -0.00006 0.00010 2.07761 R12 2.77214 0.00004 -0.00070 -0.00057 -0.00127 2.77087 R13 2.05518 0.00000 0.00000 -0.00002 -0.00002 2.05516 R14 2.05518 0.00000 0.00000 -0.00002 -0.00002 2.05516 A1 2.03337 -0.00002 0.00061 -0.00013 0.00048 2.03385 A2 2.09984 0.00002 -0.00063 -0.00013 -0.00076 2.09908 A3 2.14997 0.00000 0.00003 0.00026 0.00028 2.15025 A4 2.03337 -0.00002 0.00061 -0.00014 0.00047 2.03384 A5 2.09984 0.00002 -0.00063 -0.00013 -0.00077 2.09908 A6 2.14997 0.00000 0.00003 0.00027 0.00029 2.15026 A7 1.89058 0.00001 -0.00073 0.00074 0.00001 1.89060 A8 1.89000 0.00000 -0.00047 0.00070 0.00023 1.89023 A9 2.01544 0.00000 -0.00001 -0.00025 -0.00027 2.01517 A10 1.82571 -0.00002 0.00147 -0.00114 0.00033 1.82604 A11 1.91595 0.00000 -0.00012 -0.00047 -0.00059 1.91537 A12 1.91637 0.00001 0.00001 0.00034 0.00035 1.91672 A13 2.01544 0.00000 -0.00001 -0.00025 -0.00027 2.01517 A14 1.89000 0.00000 -0.00067 0.00031 -0.00035 1.88965 A15 1.89058 0.00001 -0.00053 0.00113 0.00060 1.89118 A16 1.91639 0.00001 -0.00016 -0.00015 -0.00031 1.91608 A17 1.91594 0.00000 0.00006 0.00001 0.00007 1.91601 A18 1.82571 -0.00002 0.00147 -0.00114 0.00033 1.82604 A19 2.11774 0.00000 -0.00001 -0.00005 -0.00006 2.11768 A20 2.09989 0.00002 -0.00089 -0.00059 -0.00148 2.09840 A21 2.06555 -0.00002 0.00090 0.00065 0.00154 2.06710 A22 2.11774 0.00000 -0.00001 -0.00005 -0.00006 2.11768 A23 2.09989 0.00002 -0.00089 -0.00060 -0.00149 2.09840 A24 2.06555 -0.00002 0.00090 0.00065 0.00154 2.06710 D1 -3.13522 0.00001 -0.00028 0.00582 0.00554 -3.12968 D2 0.99159 0.00000 0.00048 0.00594 0.00642 0.99801 D3 -0.97898 0.00002 -0.00063 0.00655 0.00592 -0.97306 D4 0.00814 0.00001 -0.00040 0.00715 0.00675 0.01489 D5 -2.14824 0.00000 0.00036 0.00728 0.00764 -2.14060 D6 2.16438 0.00002 -0.00075 0.00789 0.00713 2.17151 D7 -3.14048 0.00000 -0.00057 -0.00036 -0.00093 -3.14140 D8 0.00048 0.00000 -0.00020 -0.00005 -0.00025 0.00023 D9 -0.00072 0.00000 -0.00044 -0.00174 -0.00218 -0.00290 D10 3.14024 0.00000 -0.00007 -0.00143 -0.00150 3.13873 D11 -0.97891 0.00001 -0.00187 0.00341 0.00153 -0.97737 D12 0.99166 0.00000 -0.00076 0.00280 0.00204 0.99370 D13 -3.13517 0.00001 -0.00113 0.00362 0.00249 -3.13268 D14 2.16444 0.00002 -0.00214 0.00468 0.00255 2.16699 D15 -2.14817 0.00000 -0.00103 0.00407 0.00305 -2.14512 D16 0.00818 0.00001 -0.00139 0.00490 0.00350 0.01169 D17 -3.14053 0.00000 0.00033 0.00196 0.00230 -3.13823 D18 0.00046 0.00000 0.00009 0.00073 0.00082 0.00128 D19 -0.00076 0.00000 0.00061 0.00064 0.00125 0.00048 D20 3.14022 0.00000 0.00037 -0.00059 -0.00022 3.14000 D21 -0.01124 -0.00002 0.00123 -0.00829 -0.00706 -0.01829 D22 2.13120 -0.00001 0.00020 -0.00818 -0.00798 2.12322 D23 -2.15408 -0.00002 0.00191 -0.00962 -0.00772 -2.16179 D24 -2.15409 -0.00003 0.00231 -0.00871 -0.00641 -2.16050 D25 -0.01166 -0.00001 0.00128 -0.00860 -0.00733 -0.01898 D26 1.98626 -0.00003 0.00298 -0.01005 -0.00707 1.97919 D27 2.13118 -0.00001 0.00060 -0.00727 -0.00667 2.12452 D28 -2.00957 0.00000 -0.00043 -0.00716 -0.00759 -2.01716 D29 -0.01166 -0.00001 0.00128 -0.00860 -0.00733 -0.01898 D30 -0.00344 0.00000 0.00037 -0.00254 -0.00216 -0.00561 D31 3.13874 -0.00001 0.00061 -0.00133 -0.00072 3.13803 D32 3.13877 -0.00001 0.00001 -0.00284 -0.00283 3.13594 D33 -0.00223 -0.00001 0.00025 -0.00163 -0.00138 -0.00361 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012608 0.001800 NO RMS Displacement 0.003300 0.001200 NO Predicted change in Energy=-2.030201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221187 0.457989 0.005551 2 6 0 -0.214579 -2.402074 0.001542 3 1 0 -0.200578 -3.490622 0.016720 4 1 0 -0.213562 1.546537 0.024760 5 6 0 -1.028496 -1.753056 -1.092701 6 1 0 -0.668643 -2.129784 -2.060875 7 1 0 -2.062124 -2.120740 -1.018553 8 6 0 -1.021126 -0.191675 -1.098572 9 1 0 -0.639466 0.175077 -2.062394 10 1 0 -2.052551 0.185439 -1.046819 11 6 0 0.457916 -0.238634 0.927185 12 6 0 0.463953 -1.704896 0.923179 13 1 0 1.020731 0.279441 1.700224 14 1 0 1.033814 -2.222518 1.691343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860073 0.000000 3 H 3.948681 1.088745 0.000000 4 H 1.088745 3.948679 5.037183 0.000000 5 C 2.597427 1.510316 2.221576 3.577731 0.000000 6 H 3.341691 2.129291 2.527324 4.251154 1.099445 7 H 3.329817 2.129124 2.532533 4.237288 1.099580 8 C 1.510315 2.597428 3.577741 2.221579 1.561410 9 H 2.128706 3.328974 4.237061 2.533478 2.193022 10 H 2.129709 3.342518 4.251394 2.526411 2.192842 11 C 1.340102 2.447352 3.440638 2.109998 2.929648 12 C 2.447351 1.340103 2.109997 3.440639 2.508684 13 H 2.108590 3.406175 4.305712 2.436429 4.016317 14 H 3.406176 2.108590 2.436427 4.305719 3.496344 6 7 8 9 10 6 H 0.000000 7 H 1.740203 0.000000 8 C 2.192382 2.193484 0.000000 9 H 2.305046 2.895571 1.099602 0.000000 10 H 2.881626 2.306372 1.099423 1.740203 0.000000 11 C 3.711345 3.698489 2.508677 3.211383 3.221641 12 C 3.219919 3.213148 2.929637 3.696684 3.713091 13 H 4.775375 4.759896 3.496338 4.113931 4.123122 14 H 4.121420 4.115669 4.016308 4.758032 4.777179 11 12 13 14 11 C 0.000000 12 C 1.466279 0.000000 13 H 1.087544 2.202587 0.000000 14 H 2.202587 1.087543 2.502008 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138232 1.430025 0.002670 2 6 0 0.138049 -1.430045 -0.001355 3 1 0 0.158240 -2.518602 -0.002248 4 1 0 0.158557 2.518573 0.006505 5 6 0 -1.225489 -0.780604 0.005522 6 1 0 -1.792564 -1.158269 -0.857365 7 1 0 -1.778048 -1.146994 0.882741 8 6 0 -1.225380 0.780764 -0.005899 9 1 0 -1.775808 1.146554 -0.884734 10 1 0 -1.794453 1.159157 0.855324 11 6 0 1.282830 0.733054 0.002247 12 6 0 1.282733 -0.733216 -0.003107 13 1 0 2.239193 1.250844 0.005952 14 1 0 2.239028 -1.251133 -0.006635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0058481 4.9556000 2.5675646 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0804925062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 0.000057 0.000035 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415881094 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0102 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 0.000294809 -0.000084536 0.000469436 2 6 0.000351808 0.000086754 0.000427759 3 1 0.000009576 0.000022940 -0.000087058 4 1 -0.000035709 -0.000022839 -0.000053303 5 6 -0.000086136 0.000306718 -0.000142189 6 1 -0.000141942 0.000001544 0.000037385 7 1 0.000039518 0.000029120 0.000005527 8 6 -0.000067208 -0.000307815 -0.000154554 9 1 -0.000039977 -0.000005047 0.000038348 10 1 0.000068567 -0.000025959 -0.000091657 11 6 -0.000211452 0.000685993 -0.000315744 12 6 -0.000269037 -0.000686692 -0.000272530 13 1 0.000034937 -0.000145060 0.000075699 14 1 0.000052244 0.000144882 0.000062882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686692 RMS 0.000229706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357876 RMS 0.000099533 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.44D-07 DEPred=-2.03D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.87D-02 DXMaxT set to 3.40D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00046 0.01288 0.01438 0.01645 0.02005 Eigenvalues --- 0.02035 0.02358 0.03444 0.03507 0.05321 Eigenvalues --- 0.05883 0.09947 0.10074 0.10650 0.12536 Eigenvalues --- 0.13763 0.16000 0.16000 0.16428 0.21934 Eigenvalues --- 0.22000 0.22562 0.30222 0.31369 0.32352 Eigenvalues --- 0.32461 0.32578 0.32587 0.34864 0.34951 Eigenvalues --- 0.35071 0.35078 0.36455 0.40295 0.54280 Eigenvalues --- 0.64318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.23879074D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.13622 3.25454 0.00000 -1.20318 0.08486 Iteration 1 RMS(Cart)= 0.00298013 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00002 -0.00006 0.00015 0.00009 2.05752 R2 2.85408 0.00021 0.00025 -0.00074 -0.00050 2.85359 R3 2.53243 -0.00036 -0.00058 0.00069 0.00010 2.53253 R4 2.05743 -0.00002 -0.00006 0.00015 0.00009 2.05752 R5 2.85408 0.00021 0.00025 -0.00074 -0.00050 2.85359 R6 2.53243 -0.00036 -0.00059 0.00069 0.00010 2.53253 R7 2.07765 -0.00008 0.00009 0.00009 0.00018 2.07782 R8 2.07790 -0.00005 -0.00001 0.00031 0.00030 2.07821 R9 2.95064 -0.00025 -0.00089 0.00156 0.00067 2.95131 R10 2.07795 -0.00005 -0.00007 0.00036 0.00029 2.07823 R11 2.07761 -0.00008 0.00015 0.00004 0.00019 2.07780 R12 2.77087 0.00034 0.00108 -0.00100 0.00009 2.77095 R13 2.05516 0.00000 0.00000 -0.00003 -0.00003 2.05513 R14 2.05516 0.00000 0.00000 -0.00003 -0.00003 2.05513 A1 2.03385 -0.00005 -0.00012 -0.00032 -0.00043 2.03342 A2 2.09908 0.00008 0.00063 -0.00008 0.00056 2.09964 A3 2.15025 -0.00003 -0.00051 0.00039 -0.00013 2.15013 A4 2.03384 -0.00005 -0.00011 -0.00032 -0.00043 2.03341 A5 2.09908 0.00008 0.00064 -0.00008 0.00056 2.09963 A6 2.15026 -0.00003 -0.00053 0.00040 -0.00013 2.15014 A7 1.89060 0.00002 -0.00107 0.00117 0.00010 1.89070 A8 1.89023 0.00001 -0.00115 0.00097 -0.00018 1.89006 A9 2.01517 0.00002 0.00041 -0.00040 0.00001 2.01518 A10 1.82604 -0.00003 0.00096 -0.00154 -0.00058 1.82546 A11 1.91537 -0.00001 0.00094 -0.00085 0.00010 1.91546 A12 1.91672 0.00000 -0.00006 0.00054 0.00048 1.91720 A13 2.01517 0.00002 0.00041 -0.00040 0.00000 2.01518 A14 1.88965 0.00001 -0.00060 0.00035 -0.00024 1.88941 A15 1.89118 0.00001 -0.00163 0.00179 0.00017 1.89135 A16 1.91608 0.00000 0.00059 -0.00023 0.00036 1.91643 A17 1.91601 -0.00002 0.00029 -0.00007 0.00022 1.91623 A18 1.82604 -0.00003 0.00096 -0.00154 -0.00058 1.82546 A19 2.11768 0.00001 0.00018 -0.00012 0.00006 2.11774 A20 2.09840 0.00016 0.00100 -0.00083 0.00017 2.09857 A21 2.06710 -0.00018 -0.00118 0.00095 -0.00023 2.06687 A22 2.11768 0.00001 0.00018 -0.00012 0.00006 2.11774 A23 2.09840 0.00016 0.00100 -0.00083 0.00017 2.09857 A24 2.06710 -0.00018 -0.00118 0.00095 -0.00023 2.06687 D1 -3.12968 0.00001 -0.00669 0.01073 0.00403 -3.12565 D2 0.99801 -0.00001 -0.00729 0.01104 0.00375 1.00176 D3 -0.97306 0.00001 -0.00730 0.01176 0.00446 -0.96860 D4 0.01489 0.00001 -0.00818 0.01327 0.00508 0.01997 D5 -2.14060 -0.00001 -0.00878 0.01358 0.00480 -2.13580 D6 2.17151 0.00001 -0.00879 0.01430 0.00551 2.17702 D7 -3.14140 0.00001 0.00072 -0.00031 0.00040 -3.14100 D8 0.00023 0.00001 0.00015 0.00003 0.00019 0.00042 D9 -0.00290 0.00001 0.00226 -0.00294 -0.00068 -0.00359 D10 3.13873 0.00001 0.00170 -0.00260 -0.00090 3.13783 D11 -0.97737 0.00004 -0.00299 0.00677 0.00379 -0.97359 D12 0.99370 0.00002 -0.00297 0.00605 0.00307 0.99677 D13 -3.13268 0.00003 -0.00368 0.00725 0.00357 -3.12911 D14 2.16699 0.00004 -0.00437 0.00921 0.00483 2.17182 D15 -2.14512 0.00002 -0.00436 0.00848 0.00412 -2.14100 D16 0.01169 0.00003 -0.00506 0.00968 0.00462 0.01630 D17 -3.13823 -0.00001 -0.00247 0.00337 0.00089 -3.13734 D18 0.00128 -0.00001 -0.00091 0.00127 0.00036 0.00164 D19 0.00048 -0.00001 -0.00104 0.00085 -0.00019 0.00029 D20 3.14000 -0.00001 0.00053 -0.00125 -0.00072 3.13928 D21 -0.01829 -0.00003 0.00911 -0.01579 -0.00668 -0.02497 D22 2.12322 0.00000 0.00909 -0.01580 -0.00671 2.11651 D23 -2.16179 -0.00004 0.01073 -0.01782 -0.00708 -2.16888 D24 -2.16050 -0.00006 0.00947 -0.01637 -0.00690 -2.16740 D25 -0.01898 -0.00002 0.00945 -0.01639 -0.00693 -0.02592 D26 1.97919 -0.00007 0.01110 -0.01840 -0.00730 1.97189 D27 2.12452 -0.00001 0.00783 -0.01435 -0.00653 2.11799 D28 -2.01716 0.00002 0.00781 -0.01437 -0.00656 -2.02372 D29 -0.01898 -0.00002 0.00945 -0.01638 -0.00693 -0.02591 D30 -0.00561 -0.00001 0.00278 -0.00484 -0.00205 -0.00766 D31 3.13803 -0.00001 0.00124 -0.00277 -0.00153 3.13649 D32 3.13594 -0.00001 0.00334 -0.00518 -0.00184 3.13410 D33 -0.00361 -0.00001 0.00179 -0.00311 -0.00132 -0.00493 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010213 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-1.864163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222484 0.458102 0.006477 2 6 0 -0.213443 -2.402190 0.000683 3 1 0 -0.198770 -3.490793 0.014703 4 1 0 -0.216534 1.546698 0.026245 5 6 0 -1.029693 -1.753220 -1.091488 6 1 0 -0.673878 -2.131900 -2.060497 7 1 0 -2.063692 -2.119572 -1.013639 8 6 0 -1.019645 -0.191508 -1.099326 9 1 0 -0.634061 0.173783 -2.062314 10 1 0 -2.050626 0.187684 -1.051968 11 6 0 0.456895 -0.238618 0.927913 12 6 0 0.465149 -1.704908 0.922276 13 1 0 1.018502 0.279219 1.701967 14 1 0 1.036382 -2.222292 1.689559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860312 0.000000 3 H 3.948975 1.088792 0.000000 4 H 1.088792 3.948972 5.037536 0.000000 5 C 2.597510 1.510054 2.221092 3.577711 0.000000 6 H 3.344286 2.129206 2.525623 4.253909 1.099538 7 H 3.327925 2.128883 2.532917 4.234960 1.099739 8 C 1.510052 2.597518 3.577734 2.221094 1.561765 9 H 2.128410 3.326937 4.234689 2.534029 2.193711 10 H 2.129679 3.345260 4.254216 2.524551 2.193394 11 C 1.340157 2.447479 3.441002 2.110419 2.929496 12 C 2.447476 1.340158 2.110418 3.441004 2.508412 13 H 2.108728 3.406173 4.305996 2.437183 4.016131 14 H 3.406174 2.108727 2.437179 4.306007 3.496129 6 7 8 9 10 6 H 0.000000 7 H 1.740013 0.000000 8 C 2.192836 2.194267 0.000000 9 H 2.306027 2.898799 1.099754 0.000000 10 H 2.879764 2.307612 1.099523 1.740014 0.000000 11 C 3.713995 3.696075 2.508403 3.209629 3.223247 12 C 3.221279 3.211658 2.929482 3.693984 3.716001 13 H 4.778471 4.756957 3.496122 4.112408 4.124571 14 H 4.122631 4.114401 4.016119 4.754799 4.780541 11 12 13 14 11 C 0.000000 12 C 1.466324 0.000000 13 H 1.087528 2.202471 0.000000 14 H 2.202469 1.087528 2.501605 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138137 1.430144 0.003500 2 6 0 0.137997 -1.430163 -0.001997 3 1 0 0.157669 -2.518776 -0.003528 4 1 0 0.157904 2.518746 0.008427 5 6 0 -1.225261 -0.780780 0.007578 6 1 0 -1.795360 -1.160865 -0.852367 7 1 0 -1.775090 -1.145368 0.887459 8 6 0 -1.225173 0.780907 -0.008011 9 1 0 -1.772573 1.144747 -0.889732 10 1 0 -1.797566 1.161831 0.850019 11 6 0 1.282750 0.733091 0.003163 12 6 0 1.282672 -0.733215 -0.004150 13 1 0 2.239208 1.250662 0.008206 14 1 0 2.239078 -1.250885 -0.008985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0048338 4.9564688 2.5675477 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0776523080 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000008 -0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415883625 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0102 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 0.000342984 -0.000073700 0.000559645 2 6 0.000421905 0.000078196 0.000501720 3 1 0.000060404 0.000056480 -0.000043599 4 1 -0.000000960 -0.000056146 0.000002748 5 6 -0.000221422 0.000429378 -0.000314838 6 1 -0.000153288 0.000074471 0.000082722 7 1 0.000081337 0.000111186 0.000045172 8 6 -0.000192137 -0.000431465 -0.000332257 9 1 -0.000016896 -0.000079507 0.000085587 10 1 0.000118705 -0.000107525 -0.000084885 11 6 -0.000224049 0.000701167 -0.000350892 12 6 -0.000302318 -0.000702104 -0.000291113 13 1 0.000030883 -0.000124091 0.000078787 14 1 0.000054853 0.000123658 0.000061202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702104 RMS 0.000268699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479362 RMS 0.000127084 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.53D-06 DEPred=-1.86D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.7240D-01 7.7562D-02 Trust test= 1.36D+00 RLast= 2.59D-02 DXMaxT set to 3.40D-01 ITU= 1 0 0 1 1 1 0 Eigenvalues --- -0.29452 0.00001 0.01138 0.01435 0.01645 Eigenvalues --- 0.02005 0.02035 0.02340 0.03441 0.03499 Eigenvalues --- 0.05320 0.06759 0.09949 0.10074 0.12095 Eigenvalues --- 0.12542 0.14939 0.16000 0.16000 0.20524 Eigenvalues --- 0.21933 0.22000 0.22422 0.30532 0.31369 Eigenvalues --- 0.32241 0.32466 0.32583 0.32586 0.34709 Eigenvalues --- 0.34951 0.34970 0.35076 0.35078 0.54281 Eigenvalues --- 0.55333 Eigenvalue 2 is 1.07D-05 Eigenvector: D26 D24 D23 D25 D29 1 -0.28894 -0.27511 -0.27098 -0.26695 -0.26678 D21 D27 D22 D28 D14 1 -0.25716 -0.25295 -0.24900 -0.24479 0.21367 Use linear search instead of GDIIS. RFO step: Lambda=-2.94516804D-01 EMin=-2.94516449D-01 I= 1 Eig= -2.95D-01 Dot1= 1.95D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.20D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.340) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09896642 RMS(Int)= 0.00664609 Iteration 2 RMS(Cart)= 0.00844852 RMS(Int)= 0.00100114 Iteration 3 RMS(Cart)= 0.00001882 RMS(Int)= 0.00100105 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 -0.00006 0.00000 -0.03409 -0.03409 2.02343 R2 2.85359 0.00035 0.00000 0.13334 0.13342 2.98700 R3 2.53253 -0.00042 0.00000 -0.00139 -0.00150 2.53103 R4 2.05752 -0.00006 0.00000 -0.03425 -0.03425 2.02327 R5 2.85359 0.00035 0.00000 0.13243 0.13251 2.98610 R6 2.53253 -0.00042 0.00000 -0.00099 -0.00110 2.53144 R7 2.07782 -0.00015 0.00000 -0.07821 -0.07821 1.99962 R8 2.07821 -0.00011 0.00000 -0.07747 -0.07747 2.00073 R9 2.95131 -0.00048 0.00000 -0.23754 -0.23732 2.71398 R10 2.07823 -0.00011 0.00000 -0.06843 -0.06843 2.00980 R11 2.07780 -0.00015 0.00000 -0.08791 -0.08791 1.98989 R12 2.77095 0.00031 0.00000 -0.11766 -0.11786 2.65309 R13 2.05513 0.00001 0.00000 0.01156 0.01156 2.06669 R14 2.05513 0.00001 0.00000 0.01177 0.01177 2.06690 A1 2.03342 0.00001 0.00000 0.12941 0.12945 2.16287 A2 2.09964 0.00000 0.00000 -0.17316 -0.17311 1.92652 A3 2.15013 -0.00001 0.00000 0.04374 0.04365 2.19378 A4 2.03341 0.00001 0.00000 0.12768 0.12773 2.16114 A5 2.09963 0.00000 0.00000 -0.17326 -0.17321 1.92642 A6 2.15014 -0.00001 0.00000 0.04557 0.04548 2.19562 A7 1.89070 0.00005 0.00000 0.04045 0.03838 1.92908 A8 1.89006 0.00003 0.00000 0.04373 0.04131 1.93136 A9 2.01518 0.00001 0.00000 -0.02145 -0.02112 1.99407 A10 1.82546 0.00001 0.00000 0.08481 0.08111 1.90657 A11 1.91546 -0.00005 0.00000 -0.06958 -0.06988 1.84559 A12 1.91720 -0.00004 0.00000 -0.06468 -0.06431 1.85289 A13 2.01518 0.00001 0.00000 -0.01876 -0.01838 1.99680 A14 1.88941 0.00004 0.00000 0.03769 0.03533 1.92473 A15 1.89135 0.00004 0.00000 0.04566 0.04369 1.93505 A16 1.91643 -0.00003 0.00000 -0.06203 -0.06183 1.85461 A17 1.91623 -0.00006 0.00000 -0.07496 -0.07516 1.84108 A18 1.82546 0.00001 0.00000 0.08554 0.08178 1.90723 A19 2.11774 0.00000 0.00000 -0.02465 -0.02503 2.09271 A20 2.09857 0.00015 0.00000 -0.08741 -0.08723 2.01135 A21 2.06687 -0.00015 0.00000 0.11207 0.11225 2.17912 A22 2.11774 0.00000 0.00000 -0.02495 -0.02533 2.09241 A23 2.09857 0.00015 0.00000 -0.08750 -0.08731 2.01126 A24 2.06687 -0.00015 0.00000 0.11245 0.11264 2.17951 D1 -3.12565 0.00002 0.00000 0.01737 0.01760 -3.10805 D2 1.00176 0.00002 0.00000 0.08259 0.08418 1.08594 D3 -0.96860 -0.00002 0.00000 -0.05869 -0.06022 -1.02882 D4 0.01997 0.00002 0.00000 0.01975 0.02027 0.04024 D5 -2.13580 0.00002 0.00000 0.08497 0.08684 -2.04896 D6 2.17702 -0.00002 0.00000 -0.05631 -0.05755 2.11947 D7 -3.14100 0.00001 0.00000 -0.00319 -0.00291 3.13927 D8 0.00042 0.00001 0.00000 -0.00022 -0.00016 0.00026 D9 -0.00359 0.00001 0.00000 -0.00497 -0.00466 -0.00825 D10 3.13783 0.00001 0.00000 -0.00200 -0.00191 3.13592 D11 -0.97359 0.00002 0.00000 -0.06097 -0.06241 -1.03600 D12 0.99677 0.00006 0.00000 0.07988 0.08161 1.07838 D13 -3.12911 0.00004 0.00000 0.01398 0.01426 -3.11485 D14 2.17182 0.00002 0.00000 -0.06003 -0.06126 2.11056 D15 -2.14100 0.00006 0.00000 0.08083 0.08276 -2.05824 D16 0.01630 0.00004 0.00000 0.01492 0.01541 0.03172 D17 -3.13734 -0.00001 0.00000 0.00041 0.00080 -3.13654 D18 0.00164 -0.00001 0.00000 0.00120 0.00145 0.00310 D19 0.00029 -0.00002 0.00000 0.00009 0.00036 0.00065 D20 3.13928 -0.00001 0.00000 0.00088 0.00101 3.14028 D21 -0.02497 -0.00004 0.00000 -0.02173 -0.02101 -0.04599 D22 2.11651 -0.00001 0.00000 -0.03486 -0.03447 2.08204 D23 -2.16888 -0.00005 0.00000 -0.00875 -0.00849 -2.17737 D24 -2.16740 -0.00007 0.00000 -0.00427 -0.00399 -2.17139 D25 -0.02592 -0.00003 0.00000 -0.01740 -0.01745 -0.04336 D26 1.97189 -0.00008 0.00000 0.00871 0.00854 1.98042 D27 2.11799 -0.00002 0.00000 -0.03104 -0.03051 2.08748 D28 -2.02372 0.00001 0.00000 -0.04417 -0.04397 -2.06769 D29 -0.02591 -0.00003 0.00000 -0.01805 -0.01799 -0.04390 D30 -0.00766 -0.00001 0.00000 -0.00501 -0.00487 -0.01253 D31 3.13649 -0.00002 0.00000 -0.00550 -0.00527 3.13122 D32 3.13410 -0.00001 0.00000 -0.00790 -0.00788 3.12622 D33 -0.00493 -0.00002 0.00000 -0.00839 -0.00828 -0.01321 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.283284 0.001800 NO RMS Displacement 0.102642 0.001200 NO Predicted change in Energy=-5.309796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221433 0.398183 0.016196 2 6 0 -0.207205 -2.340967 0.005729 3 1 0 -0.095063 -3.396852 0.143051 4 1 0 -0.128921 1.454095 0.167856 5 6 0 -1.076616 -1.690717 -1.142422 6 1 0 -0.722047 -1.992644 -2.092584 7 1 0 -2.093260 -1.969665 -1.044654 8 6 0 -1.055668 -0.254764 -1.156909 9 1 0 -0.650593 0.027678 -2.098856 10 1 0 -2.064984 0.041637 -1.109580 11 6 0 0.469765 -0.269401 0.949190 12 6 0 0.483168 -1.673259 0.939549 13 1 0 0.991081 0.355617 1.679698 14 1 0 1.025877 -2.298457 1.654323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739206 0.000000 3 H 3.799256 1.070666 0.000000 4 H 1.070752 3.799330 4.851128 0.000000 5 C 2.537171 1.580174 2.350911 3.536212 0.000000 6 H 3.227014 2.188449 2.713480 4.164300 1.058153 7 H 3.199350 2.190519 2.727691 4.129278 1.058743 8 C 1.580653 2.534533 3.533464 2.352459 1.436178 9 H 2.189725 3.199430 4.130638 2.728514 2.012249 10 H 2.189333 3.220568 4.156065 2.715737 1.994743 11 C 1.339366 2.374825 3.278695 1.984778 2.964165 12 C 2.374850 1.339578 1.984826 3.278796 2.601506 13 H 2.058942 3.392584 4.197859 2.178697 4.053050 14 H 3.392802 2.059165 2.178743 4.198188 3.551282 6 7 8 9 10 6 H 0.000000 7 H 1.725952 0.000000 8 C 2.001753 2.007506 0.000000 9 H 2.021595 2.679927 1.063543 0.000000 10 H 2.628322 2.012548 1.053002 1.726084 0.000000 11 C 3.693559 3.665435 2.600541 3.260988 3.280280 12 C 3.278473 3.265410 2.962310 3.662036 3.692273 13 H 4.762274 4.726753 3.550787 4.132809 4.149481 14 H 4.145850 4.137825 4.051238 4.723114 4.761157 11 12 13 14 11 C 0.000000 12 C 1.403955 0.000000 13 H 1.093645 2.218588 0.000000 14 H 2.218905 1.093758 2.654423 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159457 1.369526 0.006082 2 6 0 0.149026 -1.369648 -0.002319 3 1 0 0.322072 -2.426224 -0.007675 4 1 0 0.340460 2.424802 0.017893 5 6 0 -1.288534 -0.713855 0.015182 6 1 0 -1.844801 -1.016533 -0.832544 7 1 0 -1.813423 -0.987839 0.892884 8 6 0 -1.282316 0.721990 -0.015132 9 1 0 -1.799805 1.003414 -0.900643 10 1 0 -1.841295 1.023365 0.824827 11 6 0 1.318034 0.697516 0.004646 12 6 0 1.312866 -0.706380 -0.007116 13 1 0 2.217760 1.319152 0.015645 14 1 0 2.207837 -1.335034 -0.018445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5093452 4.6696164 2.6059571 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3863022932 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.87D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000567 0.000048 0.001754 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.379096860 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0080 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 -0.009387884 -0.002768903 -0.012729865 2 6 -0.009418571 0.002284142 -0.012478497 3 1 -0.010297912 -0.016322532 -0.014253219 4 1 -0.010588237 0.016236165 -0.014217525 5 6 0.033762722 -0.061248012 0.044957739 6 1 0.006916295 -0.024399111 -0.019969231 7 1 -0.021366937 -0.023374637 0.002763294 8 6 0.037898409 0.061373979 0.041650376 9 1 0.007474166 0.022038740 -0.016504631 10 1 -0.024857391 0.026175588 0.000868836 11 6 -0.001418123 0.038652086 -0.001096731 12 6 -0.000863937 -0.038706151 -0.001885840 13 1 0.001217409 -0.009581738 0.001389326 14 1 0.000929989 0.009640386 0.001505967 ------------------------------------------------------------------- Cartesian Forces: Max 0.061373979 RMS 0.023336278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103232856 RMS 0.018066286 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99710. Iteration 1 RMS(Cart)= 0.09894774 RMS(Int)= 0.00635826 Iteration 2 RMS(Cart)= 0.00731410 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.01308 0.03399 0.00000 0.03399 2.05742 R2 2.98700 -0.03308 -0.13303 0.00000 -0.13303 2.85397 R3 2.53103 0.00996 0.00149 0.00000 0.00149 2.53253 R4 2.02327 0.01319 0.03415 0.00000 0.03415 2.05742 R5 2.98610 -0.03288 -0.13212 0.00000 -0.13212 2.85397 R6 2.53144 0.00967 0.00109 0.00000 0.00109 2.53253 R7 1.99962 0.02721 0.07798 0.00000 0.07798 2.07760 R8 2.00073 0.02693 0.07725 0.00000 0.07725 2.07798 R9 2.71398 0.10323 0.23664 0.00000 0.23663 2.95062 R10 2.00980 0.02332 0.06823 0.00000 0.06823 2.07804 R11 1.98989 0.03123 0.08766 0.00000 0.08766 2.07754 R12 2.65309 0.04889 0.11752 0.00000 0.11752 2.77061 R13 2.06669 -0.00397 -0.01153 0.00000 -0.01153 2.05516 R14 2.06690 -0.00406 -0.01174 0.00000 -0.01174 2.05516 A1 2.16287 -0.01409 -0.12908 0.00000 -0.12908 2.03379 A2 1.92652 0.02672 0.17261 0.00000 0.17261 2.09913 A3 2.19378 -0.01263 -0.04353 0.00000 -0.04353 2.15025 A4 2.16114 -0.01379 -0.12736 0.00000 -0.12736 2.03378 A5 1.92642 0.02676 0.17271 0.00000 0.17271 2.09913 A6 2.19562 -0.01296 -0.04535 0.00000 -0.04535 2.15027 A7 1.92908 -0.00998 -0.03827 0.00000 -0.03826 1.89081 A8 1.93136 -0.00976 -0.04119 0.00000 -0.04118 1.89019 A9 1.99407 0.00428 0.02105 0.00000 0.02105 2.01512 A10 1.90657 -0.00435 -0.08088 0.00000 -0.08087 1.82570 A11 1.84559 0.01079 0.06967 0.00000 0.06968 1.91526 A12 1.85289 0.01020 0.06413 0.00000 0.06413 1.91702 A13 1.99680 0.00361 0.01832 0.00000 0.01832 2.01512 A14 1.92473 -0.00911 -0.03522 0.00000 -0.03522 1.88952 A15 1.93505 -0.01042 -0.04357 0.00000 -0.04356 1.89148 A16 1.85461 0.00999 0.06165 0.00000 0.06165 1.91625 A17 1.84108 0.01161 0.07494 0.00000 0.07494 1.91602 A18 1.90723 -0.00449 -0.08154 0.00000 -0.08153 1.82570 A19 2.09271 0.00882 0.02495 0.00000 0.02496 2.11767 A20 2.01135 0.00480 0.08698 0.00000 0.08698 2.09832 A21 2.17912 -0.01362 -0.11193 0.00000 -0.11193 2.06720 A22 2.09241 0.00888 0.02526 0.00000 0.02526 2.11767 A23 2.01126 0.00478 0.08706 0.00000 0.08706 2.09832 A24 2.17951 -0.01365 -0.11232 0.00000 -0.11232 2.06720 D1 -3.10805 -0.00043 -0.01755 0.00000 -0.01755 -3.12560 D2 1.08594 -0.00915 -0.08394 0.00000 -0.08394 1.00200 D3 -1.02882 0.00949 0.06004 0.00000 0.06005 -0.96877 D4 0.04024 -0.00046 -0.02021 0.00000 -0.02021 0.02003 D5 -2.04896 -0.00918 -0.08659 0.00000 -0.08660 -2.13556 D6 2.11947 0.00946 0.05739 0.00000 0.05739 2.17686 D7 3.13927 0.00002 0.00290 0.00000 0.00290 -3.14101 D8 0.00026 -0.00012 0.00016 0.00000 0.00016 0.00042 D9 -0.00825 -0.00007 0.00465 0.00000 0.00465 -0.00360 D10 3.13592 -0.00020 0.00191 0.00000 0.00190 3.13783 D11 -1.03600 0.00939 0.06223 0.00000 0.06224 -0.97377 D12 1.07838 -0.00924 -0.08137 0.00000 -0.08138 0.99700 D13 -3.11485 -0.00022 -0.01422 0.00000 -0.01422 -3.12907 D14 2.11056 0.00936 0.06108 0.00000 0.06109 2.17165 D15 -2.05824 -0.00927 -0.08252 0.00000 -0.08253 -2.14077 D16 0.03172 -0.00024 -0.01537 0.00000 -0.01537 0.01635 D17 -3.13654 -0.00019 -0.00080 0.00000 -0.00080 -3.13734 D18 0.00310 -0.00022 -0.00145 0.00000 -0.00145 0.00165 D19 0.00065 -0.00025 -0.00036 0.00000 -0.00036 0.00029 D20 3.14028 -0.00028 -0.00100 0.00000 -0.00100 3.13928 D21 -0.04599 -0.00048 0.02095 0.00000 0.02095 -0.02504 D22 2.08204 -0.00257 0.03437 0.00000 0.03437 2.11640 D23 -2.17737 0.00217 0.00846 0.00000 0.00846 -2.16890 D24 -2.17139 0.00184 0.00398 0.00000 0.00398 -2.16741 D25 -0.04336 -0.00025 0.01739 0.00000 0.01739 -0.02597 D26 1.98042 0.00448 -0.00851 0.00000 -0.00851 1.97191 D27 2.08748 -0.00282 0.03043 0.00000 0.03042 2.11790 D28 -2.06769 -0.00492 0.04384 0.00000 0.04384 -2.02384 D29 -0.04390 -0.00018 0.01794 0.00000 0.01794 -0.02597 D30 -0.01253 -0.00029 0.00485 0.00000 0.00485 -0.00768 D31 3.13122 -0.00028 0.00525 0.00000 0.00525 3.13648 D32 3.12622 -0.00011 0.00785 0.00000 0.00785 3.13408 D33 -0.01321 -0.00010 0.00826 0.00000 0.00826 -0.00495 Item Value Threshold Converged? Maximum Force 0.103233 0.000450 NO RMS Force 0.018066 0.000300 NO Maximum Displacement 0.282534 0.001800 NO RMS Displacement 0.102344 0.001200 NO Predicted change in Energy=-1.737581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222536 0.457931 0.006539 2 6 0 -0.213373 -2.402014 0.000657 3 1 0 -0.198371 -3.490556 0.015016 4 1 0 -0.216369 1.546466 0.026726 5 6 0 -1.029804 -1.753041 -1.091657 6 1 0 -0.673977 -2.131454 -2.060630 7 1 0 -2.063749 -2.119176 -1.013755 8 6 0 -1.019782 -0.191692 -1.099474 9 1 0 -0.634151 0.173394 -2.062401 10 1 0 -2.050724 0.187213 -1.052104 11 6 0 0.456906 -0.238705 0.927990 12 6 0 0.465229 -1.704815 0.922303 13 1 0 1.018390 0.279451 1.701944 14 1 0 1.036411 -2.222517 1.689435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859966 0.000000 3 H 3.948570 1.088740 0.000000 4 H 1.088740 3.948567 5.037067 0.000000 5 C 2.597327 1.510257 2.221478 3.577597 0.000000 6 H 3.343935 2.129381 2.526196 4.253652 1.099418 7 H 3.327543 2.129066 2.533513 4.234659 1.099621 8 C 1.510257 2.597327 3.577612 2.221484 1.561400 9 H 2.128591 3.326559 4.234395 2.534624 2.193180 10 H 2.129855 3.344886 4.253932 2.525134 2.192813 11 C 1.340155 2.447269 3.440558 2.110073 2.929588 12 C 2.447266 1.340156 2.110073 3.440560 2.508681 13 H 2.108590 3.406152 4.305715 2.436454 4.016258 14 H 3.406155 2.108590 2.436450 4.305727 3.496301 6 7 8 9 10 6 H 0.000000 7 H 1.739990 0.000000 8 C 2.192277 2.193720 0.000000 9 H 2.305194 2.898152 1.099649 0.000000 10 H 2.879023 2.306744 1.099388 1.739991 0.000000 11 C 3.713925 3.695976 2.508670 3.209777 3.223412 12 C 3.221444 3.211813 2.929570 3.693882 3.715921 13 H 4.778445 4.756891 3.496293 4.112473 4.124651 14 H 4.122706 4.114475 4.016241 4.754729 4.780506 11 12 13 14 11 C 0.000000 12 C 1.466144 0.000000 13 H 1.087546 2.202530 0.000000 14 H 2.202529 1.087546 2.502064 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138290 1.429962 0.003509 2 6 0 0.137935 -1.429998 -0.001999 3 1 0 0.157993 -2.518552 -0.003542 4 1 0 0.158606 2.518501 0.008457 5 6 0 -1.225496 -0.780508 0.007599 6 1 0 -1.795584 -1.160326 -0.852318 7 1 0 -1.775281 -1.144794 0.887484 8 6 0 -1.225289 0.780814 -0.008031 9 1 0 -1.772581 1.144449 -0.889773 10 1 0 -1.797623 1.161536 0.849954 11 6 0 1.282898 0.732906 0.003169 12 6 0 1.282712 -0.733219 -0.004159 13 1 0 2.239243 1.250724 0.008228 14 1 0 2.238926 -1.251280 -0.009013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061799 4.9555984 2.5676666 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0832862645 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000037 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000566 -0.000048 -0.001717 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415883904 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0102 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 0.000309139 -0.000089923 0.000513833 2 6 0.000388084 0.000093029 0.000456709 3 1 0.000028342 0.000020282 -0.000087239 4 1 -0.000033222 -0.000020280 -0.000041331 5 6 -0.000118083 0.000311987 -0.000179619 6 1 -0.000136293 0.000010045 0.000035885 7 1 0.000031413 0.000048666 0.000050601 8 6 -0.000083243 -0.000313283 -0.000202402 9 1 -0.000000298 -0.000020684 0.000046104 10 1 0.000061222 -0.000038439 -0.000081979 11 6 -0.000228457 0.000791306 -0.000354954 12 6 -0.000305529 -0.000792431 -0.000297183 13 1 0.000031805 -0.000150682 0.000079499 14 1 0.000055120 0.000150408 0.000062075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792431 RMS 0.000255932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420118 RMS 0.000110718 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 ITU= 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00261 0.00000 0.01434 0.01644 0.02004 Eigenvalues --- 0.02035 0.02242 0.03388 0.03442 0.04104 Eigenvalues --- 0.05321 0.06354 0.09948 0.10072 0.11636 Eigenvalues --- 0.12538 0.15883 0.16000 0.16000 0.20911 Eigenvalues --- 0.21932 0.22000 0.24897 0.31045 0.31369 Eigenvalues --- 0.32461 0.32552 0.32583 0.32933 0.34888 Eigenvalues --- 0.34951 0.35071 0.35078 0.35461 0.51735 Eigenvalues --- 0.54280 RFO step: Lambda=-2.66822870D-03 EMin=-2.60621305D-03 I= 1 Eig= -2.61D-03 Dot1= 2.43D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.43D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.82D-06. Quartic linear search produced a step of -0.01212. Iteration 1 RMS(Cart)= 0.06940830 RMS(Int)= 0.00331546 Iteration 2 RMS(Cart)= 0.00359631 RMS(Int)= 0.00080774 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00080772 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 -0.00002 0.00000 -0.00454 -0.00454 2.05288 R2 2.85397 0.00023 0.00000 0.03983 0.03999 2.89396 R3 2.53253 -0.00040 0.00000 -0.03615 -0.03564 2.49688 R4 2.05742 -0.00002 0.00000 -0.00456 -0.00456 2.05286 R5 2.85397 0.00023 0.00000 0.03971 0.03919 2.89316 R6 2.53253 -0.00040 0.00000 -0.03625 -0.03637 2.49616 R7 2.07760 -0.00008 0.00000 -0.00959 -0.00959 2.06801 R8 2.07798 -0.00004 0.00000 -0.00414 -0.00413 2.07385 R9 2.95062 -0.00026 0.00001 -0.07016 -0.07051 2.88011 R10 2.07804 -0.00005 0.00000 -0.00599 -0.00599 2.07205 R11 2.07754 -0.00007 0.00000 -0.00773 -0.00772 2.06982 R12 2.77061 0.00042 0.00000 0.05841 0.05880 2.82941 R13 2.05516 0.00000 0.00000 0.00101 0.00101 2.05618 R14 2.05516 0.00000 0.00000 0.00102 0.00102 2.05619 A1 2.03379 -0.00003 0.00000 -0.02566 -0.02531 2.00848 A2 2.09913 0.00008 0.00001 0.04156 0.04191 2.14105 A3 2.15025 -0.00004 0.00000 -0.01594 -0.01670 2.13355 A4 2.03378 -0.00003 0.00000 -0.02540 -0.02443 2.00935 A5 2.09913 0.00008 0.00001 0.04162 0.04255 2.14168 A6 2.15027 -0.00004 0.00000 -0.01629 -0.01836 2.13190 A7 1.89081 0.00002 0.00000 0.01003 0.01042 1.90123 A8 1.89019 0.00000 0.00000 -0.01928 -0.01824 1.87194 A9 2.01512 0.00003 0.00000 0.01238 0.00947 2.02459 A10 1.82570 -0.00001 0.00000 -0.02081 -0.02109 1.80461 A11 1.91526 -0.00002 0.00000 0.01658 0.01684 1.93210 A12 1.91702 -0.00001 0.00000 -0.00247 -0.00139 1.91562 A13 2.01512 0.00003 0.00000 0.01246 0.01047 2.02559 A14 1.88952 0.00001 0.00000 0.00471 0.00493 1.89445 A15 1.89148 0.00001 0.00000 -0.01416 -0.01371 1.87778 A16 1.91625 -0.00001 0.00000 0.02389 0.02385 1.94010 A17 1.91602 -0.00003 0.00000 -0.00966 -0.00876 1.90726 A18 1.82570 -0.00001 0.00000 -0.02081 -0.02094 1.80476 A19 2.11767 0.00002 0.00000 0.00250 0.00183 2.11950 A20 2.09832 0.00017 0.00000 0.07427 0.07420 2.17252 A21 2.06720 -0.00019 0.00000 -0.07678 -0.07680 1.99040 A22 2.11767 0.00002 0.00000 0.00248 0.00116 2.11883 A23 2.09832 0.00017 0.00000 0.07436 0.07472 2.17304 A24 2.06720 -0.00018 0.00000 -0.07676 -0.07631 1.99089 D1 -3.12560 0.00002 0.00000 0.01376 0.01355 -3.11205 D2 1.00200 0.00000 0.00000 -0.03025 -0.03005 0.97195 D3 -0.96877 0.00000 0.00000 -0.00128 -0.00141 -0.97018 D4 0.02003 0.00002 0.00000 0.02605 0.02528 0.04531 D5 -2.13556 0.00000 0.00000 -0.01796 -0.01832 -2.15387 D6 2.17686 0.00000 0.00000 0.01100 0.01032 2.18718 D7 -3.14101 0.00001 0.00000 0.07027 0.07074 -3.07027 D8 0.00042 0.00001 0.00000 0.02691 0.02631 0.02673 D9 -0.00360 0.00001 0.00000 0.05739 0.05795 0.05435 D10 3.13783 0.00001 0.00000 0.01403 0.01353 -3.13183 D11 -0.97377 0.00004 0.00000 0.16806 0.16836 -0.80540 D12 0.99700 0.00004 0.00000 0.13918 0.13990 1.13690 D13 -3.12907 0.00004 0.00000 0.12949 0.13034 -2.99873 D14 2.17165 0.00004 0.00000 0.18881 0.18836 2.36001 D15 -2.14077 0.00004 0.00000 0.15992 0.15989 -1.98088 D16 0.01635 0.00004 0.00000 0.15024 0.15033 0.16668 D17 -3.13734 -0.00001 0.00000 -0.05226 -0.05192 3.09392 D18 0.00165 -0.00001 0.00000 -0.01735 -0.01592 -0.01427 D19 0.00029 -0.00002 0.00000 -0.07390 -0.07359 -0.07330 D20 3.13928 -0.00001 0.00000 -0.03899 -0.03759 3.10169 D21 -0.02504 -0.00004 0.00000 -0.12135 -0.12169 -0.14673 D22 2.11640 -0.00001 0.00000 -0.08693 -0.08720 2.02920 D23 -2.16890 -0.00004 0.00000 -0.10397 -0.10414 -2.27304 D24 -2.16741 -0.00006 0.00000 -0.15694 -0.15689 -2.32430 D25 -0.02597 -0.00003 0.00000 -0.12252 -0.12240 -0.14837 D26 1.97191 -0.00006 0.00000 -0.13956 -0.13933 1.83258 D27 2.11790 -0.00003 0.00000 -0.13985 -0.14013 1.97777 D28 -2.02384 0.00000 0.00000 -0.10543 -0.10564 -2.12948 D29 -0.02597 -0.00003 0.00000 -0.12247 -0.12257 -0.14854 D30 -0.00768 -0.00001 0.00000 -0.03654 -0.03554 -0.04322 D31 3.13648 -0.00002 0.00000 -0.07106 -0.06824 3.06824 D32 3.13408 -0.00001 0.00000 0.00606 0.00454 3.13862 D33 -0.00495 -0.00002 0.00000 -0.02846 -0.02816 -0.03311 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.266424 0.001800 NO RMS Displacement 0.069484 0.001200 NO Predicted change in Energy=-7.090517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218303 0.465551 0.016369 2 6 0 -0.165618 -2.408751 -0.021783 3 1 0 -0.109146 -3.491334 -0.091983 4 1 0 -0.211659 1.551421 -0.014763 5 6 0 -1.047242 -1.734031 -1.076030 6 1 0 -0.814962 -2.158520 -2.057582 7 1 0 -2.079064 -2.061168 -0.895245 8 6 0 -0.989675 -0.211667 -1.120117 9 1 0 -0.584234 0.141572 -2.075685 10 1 0 -2.008996 0.189107 -1.113079 11 6 0 0.407281 -0.225016 0.953162 12 6 0 0.455884 -1.721104 0.919325 13 1 0 0.957918 0.217784 1.780597 14 1 0 1.061918 -2.163360 1.707403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875038 0.000000 3 H 3.959872 1.086325 0.000000 4 H 1.086336 3.960446 5.044387 0.000000 5 C 2.592033 1.530994 2.221820 3.552278 0.000000 6 H 3.397502 2.151450 2.477529 4.277937 1.094344 7 H 3.267688 2.131907 2.563432 4.160920 1.097433 8 C 1.531417 2.590866 3.548042 2.221619 1.524089 9 H 2.148385 3.301197 4.166388 2.524655 2.175218 10 H 2.135101 3.367170 4.265877 2.508509 2.150535 11 C 1.321294 2.459152 3.468119 2.115584 2.917256 12 C 2.459942 1.320912 2.115589 3.468076 2.498198 13 H 2.134803 3.377810 4.289841 2.523849 3.998821 14 H 3.377829 2.134748 2.524419 4.288058 3.518576 6 7 8 9 10 6 H 0.000000 7 H 1.720017 0.000000 8 C 2.167856 2.158238 0.000000 9 H 2.311706 2.912047 1.096481 0.000000 10 H 2.798063 2.261880 1.095301 1.720121 0.000000 11 C 3.781123 3.601385 2.500029 3.208022 3.206126 12 C 3.266245 3.135964 2.920165 3.677158 3.722258 13 H 4.849902 4.645108 3.520183 4.153909 4.144486 14 H 4.206877 4.080440 4.001625 4.725916 4.787455 11 12 13 14 11 C 0.000000 12 C 1.497259 0.000000 13 H 1.088082 2.180164 0.000000 14 H 2.180505 1.088087 2.384538 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130078 1.439592 -0.009737 2 6 0 0.164590 -1.435068 -0.041035 3 1 0 0.153607 -2.518807 -0.115132 4 1 0 0.095529 2.524772 -0.046037 5 6 0 -1.214039 -0.775835 0.052439 6 1 0 -1.870664 -1.217207 -0.703619 7 1 0 -1.665036 -1.097352 0.999850 8 6 0 -1.234690 0.745434 -0.037904 9 1 0 -1.778627 1.081683 -0.928600 10 1 0 -1.828321 1.148797 0.789492 11 6 0 1.264170 0.763192 0.036467 12 6 0 1.283134 -0.733368 -0.005180 13 1 0 2.252018 1.218361 0.066476 14 1 0 2.282032 -1.163924 -0.032728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0074991 4.9664611 2.5724551 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3332125573 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002285 -0.002220 -0.006187 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.412578632 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0099 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 -0.013391087 0.004044948 -0.020035230 2 6 -0.013842535 -0.004998454 -0.020009021 3 1 0.000878381 -0.001634291 0.002730393 4 1 0.000295075 0.001577126 0.002919937 5 6 0.002925463 -0.017703716 0.006834676 6 1 0.002736998 -0.000565251 -0.002229336 7 1 -0.001694711 -0.000801083 0.002067771 8 6 0.003637151 0.018138738 0.005618936 9 1 0.003675544 -0.000046141 -0.001228265 10 1 -0.002271534 0.001626163 0.000765500 11 6 0.010528273 -0.026975733 0.013766801 12 6 0.009406134 0.027215757 0.014477157 13 1 -0.001626619 0.006424352 -0.002705032 14 1 -0.001256533 -0.006302414 -0.002974287 ------------------------------------------------------------------- Cartesian Forces: Max 0.027215757 RMS 0.009988973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017197503 RMS 0.004427480 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 ITU= 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96558. Iteration 1 RMS(Cart)= 0.06721875 RMS(Int)= 0.00302716 Iteration 2 RMS(Cart)= 0.00336851 RMS(Int)= 0.00002730 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00002680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05288 0.00149 0.00439 0.00000 0.00439 2.05726 R2 2.89396 -0.00836 -0.03861 0.00000 -0.03862 2.85534 R3 2.49688 0.01695 0.03441 0.00000 0.03440 2.53128 R4 2.05286 0.00150 0.00441 0.00000 0.00441 2.05726 R5 2.89316 -0.00807 -0.03784 0.00000 -0.03782 2.85534 R6 2.49616 0.01720 0.03511 0.00000 0.03512 2.53128 R7 2.06801 0.00280 0.00926 0.00000 0.00926 2.07727 R8 2.07385 0.00217 0.00399 0.00000 0.00399 2.07784 R9 2.88011 0.01590 0.06808 0.00000 0.06809 2.94821 R10 2.07205 0.00241 0.00578 0.00000 0.00578 2.07783 R11 2.06982 0.00271 0.00746 0.00000 0.00746 2.07728 R12 2.82941 -0.01109 -0.05678 0.00000 -0.05679 2.77262 R13 2.05618 -0.00027 -0.00098 0.00000 -0.00098 2.05520 R14 2.05619 -0.00029 -0.00099 0.00000 -0.00099 2.05520 A1 2.00848 0.00196 0.02444 0.00000 0.02443 2.03291 A2 2.14105 -0.00342 -0.04047 0.00000 -0.04048 2.10057 A3 2.13355 0.00145 0.01613 0.00000 0.01615 2.14970 A4 2.00935 0.00232 0.02359 0.00000 0.02356 2.03291 A5 2.14168 -0.00330 -0.04108 0.00000 -0.04111 2.10056 A6 2.13190 0.00098 0.01773 0.00000 0.01780 2.14971 A7 1.90123 -0.00060 -0.01006 0.00000 -0.01007 1.89116 A8 1.87194 -0.00028 0.01762 0.00000 0.01758 1.88952 A9 2.02459 -0.00049 -0.00914 0.00000 -0.00905 2.01554 A10 1.80461 0.00095 0.02036 0.00000 0.02037 1.82498 A11 1.93210 0.00024 -0.01626 0.00000 -0.01626 1.91583 A12 1.91562 0.00034 0.00134 0.00000 0.00131 1.91693 A13 2.02559 -0.00100 -0.01011 0.00000 -0.01004 2.01555 A14 1.89445 -0.00039 -0.00476 0.00000 -0.00477 1.88968 A15 1.87778 -0.00024 0.01324 0.00000 0.01322 1.89100 A16 1.94010 0.00030 -0.02303 0.00000 -0.02303 1.91708 A17 1.90726 0.00074 0.00846 0.00000 0.00843 1.91569 A18 1.80476 0.00079 0.02022 0.00000 0.02023 1.82499 A19 2.11950 -0.00049 -0.00177 0.00000 -0.00175 2.11775 A20 2.17252 -0.00712 -0.07165 0.00000 -0.07165 2.10088 A21 1.99040 0.00760 0.07416 0.00000 0.07416 2.06455 A22 2.11883 -0.00044 -0.00112 0.00000 -0.00107 2.11775 A23 2.17304 -0.00705 -0.07215 0.00000 -0.07216 2.10088 A24 1.99089 0.00748 0.07368 0.00000 0.07367 2.06456 D1 -3.11205 0.00037 -0.01308 0.00000 -0.01307 -3.12513 D2 0.97195 0.00107 0.02902 0.00000 0.02901 1.00096 D3 -0.97018 0.00046 0.00136 0.00000 0.00137 -0.96882 D4 0.04531 0.00047 -0.02441 0.00000 -0.02438 0.02093 D5 -2.15387 0.00116 0.01769 0.00000 0.01770 -2.13617 D6 2.18718 0.00056 -0.00996 0.00000 -0.00994 2.17724 D7 -3.07027 -0.00042 -0.06830 0.00000 -0.06832 -3.13859 D8 0.02673 -0.00028 -0.02541 0.00000 -0.02539 0.00134 D9 0.05435 -0.00048 -0.05596 0.00000 -0.05598 -0.00163 D10 -3.13183 -0.00033 -0.01306 0.00000 -0.01305 3.13831 D11 -0.80540 -0.00091 -0.16257 0.00000 -0.16258 -0.96798 D12 1.13690 -0.00023 -0.13509 0.00000 -0.13511 1.00179 D13 -2.99873 -0.00034 -0.12585 0.00000 -0.12588 -3.12461 D14 2.36001 -0.00089 -0.18187 0.00000 -0.18186 2.17815 D15 -1.98088 -0.00020 -0.15439 0.00000 -0.15439 -2.13527 D16 0.16668 -0.00032 -0.14516 0.00000 -0.14517 0.02151 D17 3.09392 0.00032 0.05014 0.00000 0.05013 -3.13914 D18 -0.01427 0.00014 0.01537 0.00000 0.01532 0.00105 D19 -0.07330 0.00037 0.07106 0.00000 0.07105 -0.00225 D20 3.10169 0.00019 0.03629 0.00000 0.03625 3.13794 D21 -0.14673 -0.00021 0.11751 0.00000 0.11752 -0.02921 D22 2.02920 -0.00130 0.08420 0.00000 0.08421 2.11341 D23 -2.27304 0.00024 0.10055 0.00000 0.10056 -2.17248 D24 -2.32430 0.00081 0.15149 0.00000 0.15149 -2.17281 D25 -0.14837 -0.00028 0.11819 0.00000 0.11818 -0.03018 D26 1.83258 0.00125 0.13454 0.00000 0.13453 1.96711 D27 1.97777 -0.00067 0.13531 0.00000 0.13532 2.11309 D28 -2.12948 -0.00176 0.10200 0.00000 0.10201 -2.02747 D29 -0.14854 -0.00022 0.11835 0.00000 0.11836 -0.03018 D30 -0.04322 -0.00021 0.03432 0.00000 0.03428 -0.00893 D31 3.06824 -0.00030 0.06589 0.00000 0.06580 3.13404 D32 3.13862 0.00000 -0.00439 0.00000 -0.00434 3.13428 D33 -0.03311 -0.00009 0.02719 0.00000 0.02718 -0.00593 Item Value Threshold Converged? Maximum Force 0.017198 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.257313 0.001800 NO RMS Displacement 0.067097 0.001200 NO Predicted change in Energy=-1.562261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222384 0.458218 0.006890 2 6 0 -0.211759 -2.402296 -0.000066 3 1 0 -0.195292 -3.490768 0.011390 4 1 0 -0.216278 1.546701 0.025308 5 6 0 -1.030442 -1.752398 -1.091144 6 1 0 -0.678798 -2.132493 -2.060788 7 1 0 -2.064501 -2.117210 -1.009696 8 6 0 -1.018724 -0.192345 -1.100214 9 1 0 -0.632386 0.172358 -2.062878 10 1 0 -2.049297 0.187328 -1.054245 11 6 0 0.455210 -0.238187 0.928919 12 6 0 0.464885 -1.705347 0.922249 13 1 0 1.016409 0.277442 1.704792 14 1 0 1.037459 -2.220519 1.690073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860542 0.000000 3 H 3.949081 1.088656 0.000000 4 H 1.088657 3.949082 5.037532 0.000000 5 C 2.597201 1.510980 2.221483 3.576784 0.000000 6 H 3.345951 2.130139 2.524402 4.254667 1.099243 7 H 3.325608 2.129150 2.534407 4.232187 1.099545 8 C 1.510982 2.597192 3.576772 2.221486 1.560123 9 H 2.129262 3.325803 4.232272 2.534263 2.192578 10 H 2.130023 3.345742 4.254562 2.524538 2.191338 11 C 1.339496 2.447698 3.441554 2.110269 2.929274 12 C 2.447699 1.339496 2.110266 3.441556 2.508379 13 H 2.109540 3.405280 4.305256 2.439508 4.015856 14 H 3.405281 2.109540 2.439505 4.305258 3.497216 6 7 8 9 10 6 H 0.000000 7 H 1.739310 0.000000 8 C 2.191444 2.192476 0.000000 9 H 2.305319 2.898667 1.099540 0.000000 10 H 2.876276 2.305019 1.099247 1.739311 0.000000 11 C 3.716546 3.692952 2.508378 3.209713 3.222818 12 C 3.223193 3.209335 2.929271 3.693340 3.716161 13 H 4.781328 4.753400 3.497216 4.113989 4.125404 14 H 4.125802 4.113585 4.015854 4.753828 4.780907 11 12 13 14 11 C 0.000000 12 C 1.467207 0.000000 13 H 1.087564 2.201819 0.000000 14 H 2.201820 1.087565 2.498093 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138532 1.430262 0.003071 2 6 0 0.138369 -1.430273 -0.003327 3 1 0 0.157028 -2.518762 -0.007425 4 1 0 0.157314 2.518750 0.006662 5 6 0 -1.225439 -0.779942 0.009153 6 1 0 -1.798863 -1.161750 -0.847435 7 1 0 -1.772057 -1.142655 0.891563 8 6 0 -1.225351 0.780075 -0.009087 9 1 0 -1.772390 1.143003 -0.891142 10 1 0 -1.798278 1.161800 0.847876 11 6 0 1.282560 0.733519 0.004329 12 6 0 1.282477 -0.733663 -0.004194 13 1 0 2.240248 1.248879 0.010209 14 1 0 2.240107 -1.249132 -0.009982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061590 4.9558662 2.5676967 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0889495793 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000077 -0.000034 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002209 0.002144 0.006152 Ang= -0.79 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415888079 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0102 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 -0.000182363 0.000034155 -0.000161944 2 6 -0.000093871 -0.000037344 -0.000226797 3 1 0.000054928 -0.000030309 0.000012072 4 1 -0.000014585 0.000029865 0.000062718 5 6 0.000001602 -0.000271649 0.000062669 6 1 -0.000033797 -0.000008677 -0.000027848 7 1 -0.000033270 0.000012598 0.000109379 8 6 0.000045905 0.000273604 0.000028472 9 1 0.000122816 -0.000017313 0.000001847 10 1 -0.000015140 0.000014061 -0.000050101 11 6 0.000141062 -0.000190382 0.000101706 12 6 0.000054212 0.000191119 0.000164768 13 1 -0.000036760 0.000067723 -0.000028764 14 1 -0.000010739 -0.000067450 -0.000048175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273604 RMS 0.000105482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244029 RMS 0.000051525 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 11 ITU= 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00245 0.00038 0.01432 0.01592 0.01647 Eigenvalues --- 0.02008 0.02034 0.02366 0.03439 0.03502 Eigenvalues --- 0.05319 0.09864 0.09954 0.10077 0.12349 Eigenvalues --- 0.12550 0.15685 0.16000 0.16000 0.19927 Eigenvalues --- 0.21928 0.21999 0.25797 0.30320 0.31369 Eigenvalues --- 0.32448 0.32566 0.32581 0.33365 0.34888 Eigenvalues --- 0.34951 0.35075 0.35078 0.38846 0.54278 Eigenvalues --- 0.55101 RFO step: Lambda=-2.45282904D-03 EMin=-2.44708018D-03 I= 1 Eig= -2.45D-03 Dot1= 7.12D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.12D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.25D-05. Quartic linear search produced a step of -0.00064. Iteration 1 RMS(Cart)= 0.06630288 RMS(Int)= 0.00475715 Iteration 2 RMS(Cart)= 0.00456840 RMS(Int)= 0.00067521 Iteration 3 RMS(Cart)= 0.00002725 RMS(Int)= 0.00067458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00003 0.00000 0.00280 0.00280 2.06007 R2 2.85534 -0.00008 0.00000 0.01869 0.01823 2.87357 R3 2.53128 0.00015 0.00000 0.01497 0.01503 2.54631 R4 2.05726 0.00003 0.00000 0.00283 0.00283 2.06009 R5 2.85534 -0.00008 0.00000 0.01806 0.01805 2.87339 R6 2.53128 0.00015 0.00000 0.01425 0.01469 2.54597 R7 2.07727 0.00002 0.00000 -0.00796 -0.00796 2.06931 R8 2.07784 0.00004 0.00000 -0.00348 -0.00348 2.07436 R9 2.94821 0.00024 0.00000 0.01973 0.01929 2.96749 R10 2.07783 0.00004 0.00000 -0.00240 -0.00240 2.07543 R11 2.07728 0.00002 0.00000 -0.00924 -0.00924 2.06804 R12 2.77262 -0.00003 0.00000 -0.01228 -0.01178 2.76084 R13 2.05520 -0.00001 0.00000 0.00056 0.00056 2.05576 R14 2.05520 -0.00001 0.00000 0.00058 0.00058 2.05578 A1 2.03291 0.00004 0.00000 -0.02356 -0.02266 2.01025 A2 2.10057 -0.00004 0.00000 0.00748 0.00836 2.10893 A3 2.14970 0.00000 0.00000 0.01602 0.01413 2.16383 A4 2.03291 0.00004 0.00000 -0.02432 -0.02391 2.00900 A5 2.10056 -0.00004 0.00000 0.00711 0.00751 2.10807 A6 2.14971 0.00000 0.00000 0.01714 0.01619 2.16590 A7 1.89116 -0.00001 0.00000 0.05118 0.05237 1.94353 A8 1.88952 0.00000 0.00000 0.05976 0.05951 1.94903 A9 2.01554 -0.00001 0.00000 -0.01250 -0.01441 2.00113 A10 1.82498 0.00002 0.00000 -0.09652 -0.09764 1.72735 A11 1.91583 -0.00001 0.00000 -0.01923 -0.01916 1.89668 A12 1.91693 0.00001 0.00000 0.00952 0.00963 1.92656 A13 2.01555 -0.00001 0.00000 -0.01191 -0.01428 2.00127 A14 1.88968 -0.00001 0.00000 0.04703 0.04728 1.93696 A15 1.89100 0.00000 0.00000 0.06328 0.06442 1.95541 A16 1.91708 0.00001 0.00000 -0.00970 -0.00891 1.90816 A17 1.91569 -0.00001 0.00000 -0.00091 -0.00123 1.91446 A18 1.82499 0.00002 0.00000 -0.09555 -0.09680 1.72819 A19 2.11775 0.00000 0.00000 -0.00600 -0.00689 2.11086 A20 2.10088 -0.00008 0.00000 0.00070 0.00104 2.10191 A21 2.06455 0.00008 0.00000 0.00533 0.00567 2.07023 A22 2.11775 0.00000 0.00000 -0.00600 -0.00650 2.11125 A23 2.10088 -0.00008 0.00000 0.00046 0.00054 2.10141 A24 2.06456 0.00008 0.00000 0.00551 0.00559 2.07015 D1 -3.12513 0.00003 0.00000 0.11552 0.11567 -3.00946 D2 1.00096 0.00004 0.00000 0.09957 0.10012 1.10107 D3 -0.96882 0.00002 0.00000 0.15592 0.15609 -0.81272 D4 0.02093 0.00004 0.00000 0.13078 0.13119 0.15212 D5 -2.13617 0.00004 0.00000 0.11483 0.11564 -2.02054 D6 2.17724 0.00002 0.00000 0.17119 0.17161 2.34885 D7 -3.13859 0.00000 0.00000 -0.03151 -0.03091 3.11368 D8 0.00134 0.00000 0.00000 -0.00873 -0.00848 -0.00714 D9 -0.00163 -0.00001 0.00000 -0.04741 -0.04734 -0.04897 D10 3.13831 -0.00001 0.00000 -0.02463 -0.02491 3.11340 D11 -0.96798 0.00001 0.00000 0.04726 0.04722 -0.92076 D12 1.00179 0.00003 0.00000 -0.00989 -0.00960 0.99219 D13 -3.12461 0.00003 0.00000 0.04101 0.04143 -3.08318 D14 2.17815 0.00001 0.00000 0.06492 0.06515 2.24330 D15 -2.13527 0.00003 0.00000 0.00776 0.00833 -2.12694 D16 0.02151 0.00003 0.00000 0.05867 0.05936 0.08087 D17 -3.13914 0.00000 0.00000 0.04719 0.04761 -3.09153 D18 0.00105 0.00000 0.00000 0.01898 0.01922 0.02027 D19 -0.00225 0.00000 0.00000 0.02880 0.02863 0.02639 D20 3.13794 0.00000 0.00000 0.00058 0.00025 3.13819 D21 -0.02921 -0.00005 0.00000 -0.12966 -0.12865 -0.15786 D22 2.11341 -0.00006 0.00000 -0.08364 -0.08348 2.02993 D23 -2.17248 -0.00004 0.00000 -0.20430 -0.20324 -2.37572 D24 -2.17281 -0.00003 0.00000 -0.17314 -0.17221 -2.34502 D25 -0.03018 -0.00004 0.00000 -0.12712 -0.12704 -0.15723 D26 1.96711 -0.00002 0.00000 -0.24779 -0.24680 1.72031 D27 2.11309 -0.00005 0.00000 -0.05180 -0.05160 2.06149 D28 -2.02747 -0.00006 0.00000 -0.00577 -0.00643 -2.03391 D29 -0.03018 -0.00004 0.00000 -0.12644 -0.12619 -0.15637 D30 -0.00893 -0.00001 0.00000 -0.03891 -0.03933 -0.04827 D31 3.13404 -0.00002 0.00000 -0.01126 -0.01144 3.12259 D32 3.13428 -0.00001 0.00000 -0.06122 -0.06136 3.07292 D33 -0.00593 -0.00002 0.00000 -0.03357 -0.03347 -0.03940 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.325599 0.001800 NO RMS Displacement 0.068188 0.001200 NO Predicted change in Energy=-5.267602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243986 0.451531 0.046658 2 6 0 -0.188311 -2.395216 0.006673 3 1 0 -0.184717 -3.485359 0.010022 4 1 0 -0.301853 1.539178 0.092274 5 6 0 -1.058028 -1.756189 -1.064427 6 1 0 -0.818902 -2.148166 -2.058542 7 1 0 -2.100552 -2.092562 -0.994046 8 6 0 -0.991368 -0.188025 -1.112954 9 1 0 -0.568132 0.128221 -2.075788 10 1 0 -2.000206 0.220585 -1.226544 11 6 0 0.468127 -0.240963 0.957131 12 6 0 0.519119 -1.700547 0.918875 13 1 0 1.002650 0.278444 1.749558 14 1 0 1.120261 -2.220448 1.661702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847572 0.000000 3 H 3.937507 1.090155 0.000000 4 H 1.090140 3.936962 5.026576 0.000000 5 C 2.602153 1.520532 2.215207 3.573402 0.000000 6 H 3.394233 2.173428 2.543469 4.299983 1.095030 7 H 3.316972 2.179381 2.572637 4.195825 1.097705 8 C 1.520628 2.601952 3.575497 2.216131 1.570330 9 H 2.171262 3.293728 4.189938 2.600423 2.194049 10 H 2.181441 3.412653 4.308030 2.522374 2.195818 11 C 1.347448 2.444399 3.442285 2.123617 2.951568 12 C 2.444286 1.347269 2.122958 3.442831 2.534556 13 H 2.117529 3.406537 4.313008 2.457187 4.037900 14 H 3.407200 2.117080 2.455813 4.315124 3.520264 6 7 8 9 10 6 H 0.000000 7 H 1.666994 0.000000 8 C 2.183125 2.207190 0.000000 9 H 2.290223 2.906950 1.098268 0.000000 10 H 2.774650 2.326967 1.094358 1.667508 0.000000 11 C 3.793172 3.719357 2.533413 3.226256 3.327782 12 C 3.294795 3.267356 2.949173 3.673488 3.826300 13 H 4.869098 4.772723 3.519613 4.138018 4.228200 14 H 4.195926 4.176480 4.035893 4.726072 4.902849 11 12 13 14 11 C 0.000000 12 C 1.460975 0.000000 13 H 1.087860 2.200055 0.000000 14 H 2.200013 1.087870 2.503200 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154170 1.422734 0.032300 2 6 0 0.136232 -1.424557 -0.003437 3 1 0 0.133740 -2.514647 0.008240 4 1 0 0.163496 2.511119 0.093422 5 6 0 -1.237969 -0.775661 0.046779 6 1 0 -1.895016 -1.172256 -0.734306 7 1 0 -1.806515 -1.098083 0.928684 8 6 0 -1.226531 0.791408 -0.053727 9 1 0 -1.743759 1.100580 -0.971921 10 1 0 -1.917489 1.213182 0.682685 11 6 0 1.305054 0.722223 0.013127 12 6 0 1.295025 -0.737964 -0.033802 13 1 0 2.263331 1.235683 0.051883 14 1 0 2.246335 -1.264676 -0.066122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0389213 4.8433381 2.5426456 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.2357335027 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.10D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002012 0.001129 0.003178 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.412772941 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0105 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 -0.002591886 0.001529587 -0.004071056 2 6 -0.003370235 -0.001492367 -0.003760034 3 1 0.002170664 0.000826530 0.001219789 4 1 0.001940049 -0.000806758 0.001512491 5 6 -0.000177408 0.007732101 -0.001655460 6 1 0.010134644 -0.001972872 -0.000795393 7 1 -0.002140541 0.000317145 0.011399247 8 6 0.000258791 -0.007844918 -0.001486902 9 1 0.010651859 0.000223058 0.001896284 10 1 -0.004613996 0.001415180 0.009936796 11 6 -0.005729030 0.005502609 -0.006758119 12 6 -0.005465740 -0.005400336 -0.006449063 13 1 -0.000553804 0.000228689 -0.000476272 14 1 -0.000513368 -0.000257647 -0.000512308 ------------------------------------------------------------------- Cartesian Forces: Max 0.011399247 RMS 0.004590097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010132323 RMS 0.003602253 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 12 11 ITU= 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98868. Iteration 1 RMS(Cart)= 0.06637412 RMS(Int)= 0.00462781 Iteration 2 RMS(Cart)= 0.00434638 RMS(Int)= 0.00002911 Iteration 3 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 -0.00084 -0.00277 0.00000 -0.00277 2.05729 R2 2.87357 -0.01008 -0.01802 0.00000 -0.01802 2.85555 R3 2.54631 -0.00873 -0.01486 0.00000 -0.01486 2.53145 R4 2.06009 -0.00082 -0.00280 0.00000 -0.00280 2.05729 R5 2.87339 -0.01013 -0.01785 0.00000 -0.01785 2.85554 R6 2.54597 -0.00841 -0.01452 0.00000 -0.01453 2.53144 R7 2.06931 0.00364 0.00787 0.00000 0.00787 2.07718 R8 2.07436 0.00267 0.00344 0.00000 0.00344 2.07780 R9 2.96749 -0.00443 -0.01907 0.00000 -0.01906 2.94843 R10 2.07543 0.00251 0.00238 0.00000 0.00238 2.07780 R11 2.06804 0.00375 0.00914 0.00000 0.00914 2.07717 R12 2.76084 0.00464 0.01164 0.00000 0.01164 2.77248 R13 2.05576 -0.00051 -0.00055 0.00000 -0.00055 2.05521 R14 2.05578 -0.00051 -0.00057 0.00000 -0.00057 2.05521 A1 2.01025 0.00526 0.02240 0.00000 0.02239 2.03264 A2 2.10893 0.00041 -0.00827 0.00000 -0.00828 2.10065 A3 2.16383 -0.00566 -0.01397 0.00000 -0.01395 2.14988 A4 2.00900 0.00521 0.02364 0.00000 0.02363 2.03263 A5 2.10807 0.00045 -0.00742 0.00000 -0.00743 2.10064 A6 2.16590 -0.00565 -0.01601 0.00000 -0.01600 2.14990 A7 1.94353 -0.00508 -0.05178 0.00000 -0.05179 1.89174 A8 1.94903 -0.00461 -0.05883 0.00000 -0.05883 1.89020 A9 2.00113 0.00342 0.01425 0.00000 0.01427 2.01540 A10 1.72735 0.00585 0.09653 0.00000 0.09654 1.82389 A11 1.89668 0.00083 0.01894 0.00000 0.01894 1.91562 A12 1.92656 -0.00013 -0.00952 0.00000 -0.00952 1.91704 A13 2.00127 0.00358 0.01411 0.00000 0.01414 2.01541 A14 1.93696 -0.00457 -0.04675 0.00000 -0.04675 1.89021 A15 1.95541 -0.00516 -0.06369 0.00000 -0.06370 1.89171 A16 1.90816 0.00002 0.00881 0.00000 0.00880 1.91697 A17 1.91446 0.00050 0.00121 0.00000 0.00122 1.91568 A18 1.72819 0.00589 0.09571 0.00000 0.09572 1.82391 A19 2.11086 0.00220 0.00681 0.00000 0.00682 2.11769 A20 2.10191 -0.00166 -0.00102 0.00000 -0.00103 2.10088 A21 2.07023 -0.00053 -0.00561 0.00000 -0.00561 2.06461 A22 2.11125 0.00216 0.00643 0.00000 0.00644 2.11768 A23 2.10141 -0.00166 -0.00053 0.00000 -0.00053 2.10088 A24 2.07015 -0.00049 -0.00553 0.00000 -0.00553 2.06462 D1 -3.00946 -0.00040 -0.11436 0.00000 -0.11436 -3.12382 D2 1.10107 0.00053 -0.09898 0.00000 -0.09899 1.00208 D3 -0.81272 -0.00117 -0.15433 0.00000 -0.15433 -0.96705 D4 0.15212 -0.00050 -0.12971 0.00000 -0.12971 0.02241 D5 -2.02054 0.00043 -0.11433 0.00000 -0.11434 -2.13487 D6 2.34885 -0.00127 -0.16967 0.00000 -0.16968 2.17918 D7 3.11368 0.00013 0.03056 0.00000 0.03056 -3.13895 D8 -0.00714 0.00008 0.00839 0.00000 0.00838 0.00125 D9 -0.04897 0.00029 0.04681 0.00000 0.04681 -0.00216 D10 3.11340 0.00023 0.02463 0.00000 0.02463 3.13803 D11 -0.92076 -0.00032 -0.04669 0.00000 -0.04669 -0.96744 D12 0.99219 0.00135 0.00949 0.00000 0.00949 1.00168 D13 -3.08318 0.00004 -0.04096 0.00000 -0.04097 -3.12415 D14 2.24330 -0.00044 -0.06441 0.00000 -0.06442 2.17888 D15 -2.12694 0.00123 -0.00823 0.00000 -0.00824 -2.13518 D16 0.08087 -0.00008 -0.05869 0.00000 -0.05870 0.02218 D17 -3.09153 -0.00038 -0.04707 0.00000 -0.04707 -3.13860 D18 0.02027 -0.00022 -0.01900 0.00000 -0.01901 0.00126 D19 0.02639 -0.00020 -0.02831 0.00000 -0.02831 -0.00192 D20 3.13819 -0.00004 -0.00025 0.00000 -0.00024 3.13794 D21 -0.15786 -0.00044 0.12719 0.00000 0.12718 -0.03068 D22 2.02993 -0.00382 0.08254 0.00000 0.08253 2.11247 D23 -2.37572 0.00330 0.20094 0.00000 0.20093 -2.17479 D24 -2.34502 0.00310 0.17026 0.00000 0.17025 -2.17477 D25 -0.15723 -0.00028 0.12560 0.00000 0.12560 -0.03162 D26 1.72031 0.00685 0.24401 0.00000 0.24399 1.96430 D27 2.06149 -0.00408 0.05102 0.00000 0.05102 2.11250 D28 -2.03391 -0.00746 0.00636 0.00000 0.00637 -2.02754 D29 -0.15637 -0.00034 0.12476 0.00000 0.12476 -0.03161 D30 -0.04827 0.00005 0.03889 0.00000 0.03889 -0.00937 D31 3.12259 -0.00008 0.01132 0.00000 0.01132 3.13391 D32 3.07292 0.00009 0.06067 0.00000 0.06067 3.13359 D33 -0.03940 -0.00004 0.03309 0.00000 0.03309 -0.00631 Item Value Threshold Converged? Maximum Force 0.010132 0.000450 NO RMS Force 0.003602 0.000300 NO Maximum Displacement 0.321990 0.001800 NO RMS Displacement 0.067420 0.001200 NO Predicted change in Energy=-2.216037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222712 0.458150 0.007434 2 6 0 -0.211394 -2.402224 -0.000056 3 1 0 -0.195001 -3.490716 0.011245 4 1 0 -0.217390 1.546648 0.026233 5 6 0 -1.030691 -1.752447 -1.090894 6 1 0 -0.680270 -2.132630 -2.060892 7 1 0 -2.064828 -2.117011 -1.009602 8 6 0 -1.018467 -0.192281 -1.100320 9 1 0 -0.631719 0.171956 -2.062980 10 1 0 -2.048947 0.187697 -1.056154 11 6 0 0.455313 -0.238233 0.929292 12 6 0 0.465550 -1.705314 0.922192 13 1 0 1.016179 0.277441 1.705380 14 1 0 1.038479 -2.220551 1.689712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860407 0.000000 3 H 3.948965 1.088673 0.000000 4 H 1.088674 3.948965 5.037436 0.000000 5 C 2.597285 1.511088 2.221411 3.576795 0.000000 6 H 3.346561 2.130627 2.524605 4.255284 1.099195 7 H 3.325539 2.129730 2.534846 4.231830 1.099524 8 C 1.511094 2.597267 3.576778 2.221424 1.560242 9 H 2.129743 3.325467 4.231819 2.535006 2.192591 10 H 2.130610 3.346586 4.255253 2.524463 2.191394 11 C 1.339586 2.447660 3.441563 2.110414 2.929539 12 C 2.447666 1.339581 2.110405 3.441571 2.508680 13 H 2.109628 3.405298 4.305352 2.439695 4.016126 14 H 3.405306 2.109622 2.439681 4.305365 3.497479 6 7 8 9 10 6 H 0.000000 7 H 1.738520 0.000000 8 C 2.191353 2.192644 0.000000 9 H 2.305099 2.898754 1.099525 0.000000 10 H 2.875185 2.305233 1.099192 1.738528 0.000000 11 C 3.717457 3.693268 2.508678 3.209919 3.224086 12 C 3.224018 3.210006 2.929527 3.693155 3.717532 13 H 4.782383 4.753644 3.497481 4.114271 4.126636 14 H 4.126604 4.114309 4.016116 4.753562 4.782431 11 12 13 14 11 C 0.000000 12 C 1.467134 0.000000 13 H 1.087568 2.201794 0.000000 14 H 2.201796 1.087568 2.498141 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138733 1.430185 0.003393 2 6 0 0.138342 -1.430213 -0.003317 3 1 0 0.156752 -2.518724 -0.007233 4 1 0 0.157437 2.518690 0.007630 5 6 0 -1.225591 -0.779899 0.009570 6 1 0 -1.799988 -1.161920 -0.846209 7 1 0 -1.772472 -1.142151 0.891981 8 6 0 -1.225374 0.780225 -0.009596 9 1 0 -1.772074 1.142553 -0.892088 10 1 0 -1.799735 1.162464 0.846106 11 6 0 1.282827 0.733380 0.004425 12 6 0 1.282624 -0.733727 -0.004518 13 1 0 2.240529 1.248717 0.010671 14 1 0 2.240183 -1.249333 -0.010599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0065056 4.9545413 2.5673707 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0786013802 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000015 0.000040 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001987 -0.001114 -0.003138 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415888482 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0102 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 -0.000218002 0.000044239 -0.000202728 2 6 -0.000130161 -0.000052709 -0.000271526 3 1 0.000077960 -0.000020309 0.000026346 4 1 0.000006920 0.000019672 0.000078063 5 6 -0.000004525 -0.000185560 0.000042994 6 1 0.000077982 -0.000026714 -0.000023236 7 1 -0.000053150 0.000014566 0.000235596 8 6 0.000043965 0.000188470 0.000007350 9 1 0.000239227 -0.000009428 0.000021855 10 1 -0.000048689 0.000023300 0.000065485 11 6 0.000075000 -0.000122460 0.000021446 12 6 -0.000007707 0.000126381 0.000086287 13 1 -0.000042340 0.000070012 -0.000034347 14 1 -0.000016479 -0.000069460 -0.000053584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271526 RMS 0.000104974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199675 RMS 0.000064334 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 10 9 12 11 13 ITU= 0 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00154 0.00746 0.01434 0.01646 0.02006 Eigenvalues --- 0.02034 0.02337 0.03435 0.03491 0.04759 Eigenvalues --- 0.05319 0.07273 0.09953 0.10078 0.12293 Eigenvalues --- 0.12549 0.15643 0.16000 0.16000 0.21589 Eigenvalues --- 0.21930 0.21999 0.28293 0.30680 0.31363 Eigenvalues --- 0.32427 0.32565 0.32578 0.33396 0.34839 Eigenvalues --- 0.34951 0.35078 0.35080 0.35949 0.54276 Eigenvalues --- 0.56682 RFO step: Lambda=-1.56007477D-03 EMin=-1.54086121D-03 I= 1 Eig= -1.54D-03 Dot1= 1.04D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.04D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.83D-07. Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.06924252 RMS(Int)= 0.00246332 Iteration 2 RMS(Cart)= 0.00296967 RMS(Int)= 0.00070999 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00070999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 0.00002 0.00000 0.00073 0.00073 2.05802 R2 2.85555 -0.00020 0.00000 0.00208 0.00182 2.85738 R3 2.53145 0.00005 0.00000 0.00056 0.00095 2.53240 R4 2.05729 0.00002 0.00000 0.00075 0.00075 2.05804 R5 2.85554 -0.00020 0.00000 0.00233 0.00200 2.85754 R6 2.53144 0.00005 0.00000 0.00073 0.00105 2.53249 R7 2.07718 0.00005 0.00000 -0.00140 -0.00140 2.07578 R8 2.07780 0.00006 0.00000 0.00148 0.00148 2.07928 R9 2.94843 0.00019 0.00000 0.00430 0.00361 2.95204 R10 2.07780 0.00006 0.00000 0.00151 0.00151 2.07931 R11 2.07717 0.00006 0.00000 -0.00132 -0.00132 2.07585 R12 2.77248 0.00002 0.00000 0.00410 0.00478 2.77727 R13 2.05521 -0.00001 0.00000 -0.00010 -0.00010 2.05511 R14 2.05521 -0.00001 0.00000 -0.00013 -0.00013 2.05508 A1 2.03264 0.00010 0.00000 0.00170 0.00241 2.03506 A2 2.10065 -0.00004 0.00000 -0.00238 -0.00167 2.09898 A3 2.14988 -0.00006 0.00000 0.00059 -0.00106 2.14882 A4 2.03263 0.00010 0.00000 0.00205 0.00284 2.03547 A5 2.10064 -0.00004 0.00000 -0.00233 -0.00153 2.09911 A6 2.14990 -0.00006 0.00000 0.00019 -0.00161 2.14829 A7 1.89174 -0.00006 0.00000 0.00663 0.00760 1.89934 A8 1.89020 -0.00006 0.00000 -0.00195 -0.00103 1.88916 A9 2.01540 0.00003 0.00000 -0.00166 -0.00463 2.01077 A10 1.82389 0.00008 0.00000 0.00499 0.00461 1.82850 A11 1.91562 0.00000 0.00000 -0.00691 -0.00602 1.90959 A12 1.91704 0.00001 0.00000 -0.00029 0.00050 1.91754 A13 2.01541 0.00003 0.00000 -0.00205 -0.00493 2.01049 A14 1.89021 -0.00006 0.00000 -0.00071 0.00019 1.89040 A15 1.89171 -0.00006 0.00000 0.00565 0.00658 1.89829 A16 1.91697 0.00001 0.00000 0.00179 0.00256 1.91952 A17 1.91568 0.00000 0.00000 -0.00846 -0.00759 1.90808 A18 1.82391 0.00008 0.00000 0.00458 0.00422 1.82812 A19 2.11769 0.00003 0.00000 -0.00060 -0.00125 2.11643 A20 2.10088 -0.00010 0.00000 -0.00072 -0.00043 2.10046 A21 2.06461 0.00008 0.00000 0.00131 0.00161 2.06622 A22 2.11768 0.00003 0.00000 -0.00061 -0.00132 2.11637 A23 2.10088 -0.00010 0.00000 -0.00064 -0.00028 2.10060 A24 2.06462 0.00007 0.00000 0.00124 0.00160 2.06621 D1 -3.12382 0.00003 0.00000 0.08601 0.08592 -3.03790 D2 1.00208 0.00004 0.00000 0.08568 0.08592 1.08800 D3 -0.96705 0.00000 0.00000 0.07787 0.07759 -0.88946 D4 0.02241 0.00003 0.00000 0.10882 0.10874 0.13114 D5 -2.13487 0.00005 0.00000 0.10849 0.10873 -2.02614 D6 2.17918 0.00001 0.00000 0.10068 0.10040 2.27958 D7 -3.13895 0.00000 0.00000 0.01858 0.01851 -3.12044 D8 0.00125 0.00000 0.00000 0.00685 0.00681 0.00805 D9 -0.00216 0.00000 0.00000 -0.00507 -0.00510 -0.00726 D10 3.13803 0.00000 0.00000 -0.01680 -0.01680 3.12123 D11 -0.96744 0.00001 0.00000 0.09181 0.09152 -0.87592 D12 1.00168 0.00004 0.00000 0.09996 0.10021 1.10189 D13 -3.12415 0.00003 0.00000 0.09685 0.09677 -3.02738 D14 2.17888 0.00001 0.00000 0.11381 0.11352 2.29240 D15 -2.13518 0.00005 0.00000 0.12196 0.12221 -2.01297 D16 0.02218 0.00003 0.00000 0.11885 0.11877 0.14095 D17 -3.13860 0.00000 0.00000 0.00714 0.00709 -3.13152 D18 0.00126 0.00000 0.00000 0.00567 0.00563 0.00689 D19 -0.00192 0.00000 0.00000 -0.01566 -0.01567 -0.01759 D20 3.13794 0.00000 0.00000 -0.01713 -0.01713 3.12082 D21 -0.03068 -0.00005 0.00000 -0.15668 -0.15654 -0.18722 D22 2.11247 -0.00010 0.00000 -0.15770 -0.15788 1.95459 D23 -2.17479 0.00000 0.00000 -0.15592 -0.15565 -2.33044 D24 -2.17477 0.00001 0.00000 -0.15875 -0.15846 -2.33323 D25 -0.03162 -0.00004 0.00000 -0.15978 -0.15980 -0.19142 D26 1.96430 0.00006 0.00000 -0.15800 -0.15757 1.80674 D27 2.11250 -0.00010 0.00000 -0.16073 -0.16091 1.95159 D28 -2.02754 -0.00015 0.00000 -0.16175 -0.16224 -2.18978 D29 -0.03161 -0.00004 0.00000 -0.15997 -0.16001 -0.19163 D30 -0.00937 -0.00001 0.00000 -0.04798 -0.04797 -0.05735 D31 3.13391 -0.00002 0.00000 -0.04653 -0.04654 3.08737 D32 3.13359 -0.00001 0.00000 -0.03648 -0.03650 3.09709 D33 -0.00631 -0.00002 0.00000 -0.03504 -0.03507 -0.04138 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.240610 0.001800 NO RMS Displacement 0.069311 0.001200 NO Predicted change in Energy=-3.623367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250344 0.457893 0.025459 2 6 0 -0.183653 -2.402206 -0.022652 3 1 0 -0.134071 -3.490076 -0.035008 4 1 0 -0.268856 1.546155 0.062794 5 6 0 -1.062469 -1.752001 -1.067402 6 1 0 -0.807596 -2.165965 -2.052428 7 1 0 -2.100929 -2.069477 -0.889958 8 6 0 -0.986344 -0.192730 -1.124027 9 1 0 -0.511273 0.126629 -2.063725 10 1 0 -2.003509 0.219421 -1.170840 11 6 0 0.426516 -0.238142 0.949167 12 6 0 0.488046 -1.705844 0.904639 13 1 0 0.955965 0.277557 1.746932 14 1 0 1.092618 -2.220730 1.647637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861280 0.000000 3 H 3.950143 1.089070 0.000000 4 H 1.089060 3.950204 5.038983 0.000000 5 C 2.595674 1.512146 2.224559 3.575611 0.000000 6 H 3.393047 2.136611 2.505372 4.306302 1.098454 7 H 3.263472 2.130464 2.572464 4.163774 1.100308 8 C 1.512060 2.595982 3.575587 2.224197 1.562155 9 H 2.131317 3.266240 4.163956 2.568249 2.196754 10 H 2.135787 3.391628 4.306423 2.508205 2.186952 11 C 1.340090 2.449471 3.443535 2.110193 2.928377 12 C 2.449477 1.340137 2.110320 3.443414 2.509018 13 H 2.109780 3.407533 4.307963 2.438411 4.014182 14 H 3.407349 2.109896 2.438708 4.307523 3.497933 6 7 8 9 10 6 H 0.000000 7 H 1.741653 0.000000 8 C 2.188043 2.195283 0.000000 9 H 2.311692 2.954254 1.100326 0.000000 10 H 2.810244 2.308125 1.098491 1.741443 0.000000 11 C 3.774799 3.622726 2.509257 3.176480 3.257117 12 C 3.261080 3.171056 2.928963 3.628744 3.771220 13 H 4.849338 4.669727 3.498019 4.086157 4.156351 14 H 4.159842 4.081789 4.014596 4.675122 4.846044 11 12 13 14 11 C 0.000000 12 C 1.469666 0.000000 13 H 1.087516 2.205059 0.000000 14 H 2.205041 1.087502 2.503991 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130525 1.431076 0.018173 2 6 0 0.144163 -1.429892 -0.021892 3 1 0 0.168462 -2.518242 -0.053144 4 1 0 0.144740 2.519841 0.039133 5 6 0 -1.220966 -0.784615 0.059511 6 1 0 -1.862715 -1.213070 -0.722273 7 1 0 -1.690498 -1.090303 1.006491 8 6 0 -1.228702 0.773069 -0.058335 9 1 0 -1.707022 1.076386 -1.001694 10 1 0 -1.869803 1.193949 0.728134 11 6 0 1.278830 0.740333 0.028736 12 6 0 1.285977 -0.728312 -0.025572 13 1 0 2.232896 1.260977 0.065848 14 1 0 2.244984 -1.239499 -0.066226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0010158 4.9513284 2.5693910 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0038337325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.06D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002845 -0.000142 -0.002449 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416220476 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0103 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 -0.000541617 0.000240420 -0.000241968 2 6 -0.000032132 -0.000170223 -0.000550072 3 1 0.000057973 0.000248044 -0.000112393 4 1 -0.000283347 -0.000234117 0.000144204 5 6 0.000606007 0.001485909 0.000419053 6 1 -0.000405961 -0.000313447 0.000114324 7 1 0.000078470 -0.000053297 0.000526262 8 6 0.000152583 -0.001507170 0.000749687 9 1 0.000559980 -0.000036332 0.000266238 10 1 0.000239266 0.000372042 -0.000397930 11 6 0.000075861 -0.001576817 -0.000652393 12 6 -0.000467270 0.001553168 -0.000356743 13 1 -0.000071942 -0.000074083 0.000077890 14 1 0.000032128 0.000065903 0.000013838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576817 RMS 0.000568690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591873 RMS 0.000340339 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Eigenvalues --- -0.00153 0.00721 0.01433 0.01645 0.02005 Eigenvalues --- 0.02033 0.02339 0.03487 0.03517 0.05152 Eigenvalues --- 0.05343 0.06825 0.09891 0.10013 0.12203 Eigenvalues --- 0.12531 0.15575 0.15996 0.16000 0.21225 Eigenvalues --- 0.21829 0.21999 0.25919 0.30663 0.31346 Eigenvalues --- 0.32421 0.32564 0.32578 0.33242 0.34834 Eigenvalues --- 0.34951 0.35077 0.35078 0.36268 0.54251 Eigenvalues --- 0.57561 Use linear search instead of GDIIS. RFO step: Lambda=-2.07159120D-03 EMin=-1.52565140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09341122 RMS(Int)= 0.00933379 Iteration 2 RMS(Cart)= 0.00909024 RMS(Int)= 0.00147851 Iteration 3 RMS(Cart)= 0.00006708 RMS(Int)= 0.00147710 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00022 0.00000 -0.00339 -0.00339 2.05464 R2 2.85738 -0.00094 0.00000 -0.01158 -0.01236 2.84502 R3 2.53240 -0.00037 0.00000 -0.00078 -0.00028 2.53212 R4 2.05804 -0.00024 0.00000 -0.00357 -0.00357 2.05448 R5 2.85754 -0.00097 0.00000 -0.01216 -0.01252 2.84503 R6 2.53249 -0.00043 0.00000 -0.00139 -0.00046 2.53203 R7 2.07578 -0.00008 0.00000 -0.00231 -0.00231 2.07346 R8 2.07928 0.00003 0.00000 0.00356 0.00356 2.08284 R9 2.95204 -0.00121 0.00000 -0.02582 -0.02720 2.92484 R10 2.07931 0.00000 0.00000 0.00349 0.00349 2.08280 R11 2.07585 -0.00007 0.00000 -0.00248 -0.00248 2.07337 R12 2.77727 -0.00159 0.00000 -0.01966 -0.01832 2.75894 R13 2.05511 -0.00001 0.00000 0.00032 0.00032 2.05543 R14 2.05508 0.00000 0.00000 0.00043 0.00043 2.05551 A1 2.03506 0.00016 0.00000 0.00298 0.00468 2.03974 A2 2.09898 0.00022 0.00000 0.00975 0.01147 2.11045 A3 2.14882 -0.00038 0.00000 -0.01346 -0.01727 2.13155 A4 2.03547 0.00012 0.00000 0.00172 0.00296 2.03843 A5 2.09911 0.00021 0.00000 0.00940 0.01065 2.10976 A6 2.14829 -0.00034 0.00000 -0.01194 -0.01495 2.13334 A7 1.89934 -0.00025 0.00000 -0.00582 -0.00413 1.89521 A8 1.88916 -0.00015 0.00000 -0.00733 -0.00523 1.88393 A9 2.01077 0.00013 0.00000 -0.00614 -0.01188 1.99890 A10 1.82850 -0.00002 0.00000 -0.00941 -0.01029 1.81821 A11 1.90959 0.00020 0.00000 0.00748 0.00938 1.91898 A12 1.91754 0.00008 0.00000 0.02054 0.02177 1.93931 A13 2.01049 0.00017 0.00000 -0.00539 -0.01163 1.99886 A14 1.89040 -0.00018 0.00000 -0.01291 -0.01066 1.87974 A15 1.89829 -0.00025 0.00000 -0.00117 0.00071 1.89900 A16 1.91952 0.00005 0.00000 0.01296 0.01429 1.93381 A17 1.90808 0.00018 0.00000 0.01386 0.01593 1.92401 A18 1.82812 0.00000 0.00000 -0.00796 -0.00891 1.81922 A19 2.11643 0.00018 0.00000 0.00043 -0.00120 2.11523 A20 2.10046 -0.00002 0.00000 0.00165 0.00245 2.10291 A21 2.06622 -0.00016 0.00000 -0.00199 -0.00119 2.06504 A22 2.11637 0.00020 0.00000 0.00080 -0.00052 2.11585 A23 2.10060 -0.00002 0.00000 0.00122 0.00166 2.10226 A24 2.06621 -0.00017 0.00000 -0.00211 -0.00169 2.06452 D1 -3.03790 0.00017 0.00000 0.14859 0.14834 -2.88955 D2 1.08800 0.00011 0.00000 0.14553 0.14607 1.23407 D3 -0.88946 0.00034 0.00000 0.16207 0.16151 -0.72795 D4 0.13114 0.00019 0.00000 0.17895 0.17816 0.30930 D5 -2.02614 0.00013 0.00000 0.17589 0.17588 -1.85026 D6 2.27958 0.00036 0.00000 0.19242 0.19132 2.47090 D7 -3.12044 0.00000 0.00000 -0.00203 -0.00227 -3.12271 D8 0.00805 0.00003 0.00000 0.00592 0.00598 0.01404 D9 -0.00726 -0.00003 0.00000 -0.03357 -0.03339 -0.04066 D10 3.12123 0.00000 0.00000 -0.02563 -0.02514 3.09609 D11 -0.87592 0.00024 0.00000 0.10561 0.10508 -0.77084 D12 1.10189 0.00001 0.00000 0.08787 0.08837 1.19026 D13 -3.02738 0.00008 0.00000 0.10474 0.10442 -2.92296 D14 2.29240 0.00028 0.00000 0.14072 0.13967 2.43207 D15 -2.01297 0.00005 0.00000 0.12298 0.12296 -1.89001 D16 0.14095 0.00012 0.00000 0.13985 0.13901 0.27995 D17 -3.13152 0.00008 0.00000 0.04419 0.04389 -3.08763 D18 0.00689 0.00001 0.00000 0.01074 0.01078 0.01767 D19 -0.01759 0.00004 0.00000 0.00772 0.00778 -0.00981 D20 3.12082 -0.00003 0.00000 -0.02573 -0.02533 3.09548 D21 -0.18722 -0.00025 0.00000 -0.22098 -0.22104 -0.40826 D22 1.95459 -0.00032 0.00000 -0.23179 -0.23248 1.72210 D23 -2.33044 -0.00019 0.00000 -0.22645 -0.22600 -2.55645 D24 -2.33323 -0.00018 0.00000 -0.21473 -0.21433 -2.54756 D25 -0.19142 -0.00025 0.00000 -0.22555 -0.22577 -0.41719 D26 1.80674 -0.00012 0.00000 -0.22020 -0.21929 1.58744 D27 1.95159 -0.00030 0.00000 -0.21896 -0.21959 1.73200 D28 -2.18978 -0.00037 0.00000 -0.22978 -0.23104 -2.42082 D29 -0.19163 -0.00024 0.00000 -0.22443 -0.22456 -0.41618 D30 -0.05735 -0.00008 0.00000 -0.06929 -0.06853 -0.12588 D31 3.08737 -0.00001 0.00000 -0.03649 -0.03612 3.05125 D32 3.09709 -0.00012 0.00000 -0.07711 -0.07663 3.02046 D33 -0.04138 -0.00004 0.00000 -0.04431 -0.04422 -0.08560 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.335317 0.001800 NO RMS Displacement 0.099360 0.001200 NO Predicted change in Energy=-1.531992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301260 0.451272 0.048908 2 6 0 -0.154634 -2.395248 -0.057931 3 1 0 -0.089344 -3.479847 -0.094618 4 1 0 -0.383330 1.533276 0.117355 5 6 0 -1.101714 -1.739209 -1.027082 6 1 0 -0.975283 -2.207790 -2.011135 7 1 0 -2.129293 -2.006148 -0.731029 8 6 0 -0.936974 -0.204973 -1.147668 9 1 0 -0.333830 0.055532 -2.032618 10 1 0 -1.909255 0.267561 -1.335249 11 6 0 0.393445 -0.245442 0.958531 12 6 0 0.527066 -1.695902 0.859406 13 1 0 0.877267 0.261627 1.790309 14 1 0 1.171241 -2.204223 1.573411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852296 0.000000 3 H 3.939443 1.087182 0.000000 4 H 1.087268 3.939077 5.026207 0.000000 5 C 2.568403 1.505523 2.219055 3.540476 0.000000 6 H 3.430554 2.126878 2.464966 4.344704 1.097230 7 H 3.160526 2.122201 2.595805 4.036789 1.102190 8 C 1.505519 2.568441 3.542907 2.219981 1.547760 9 H 2.119061 3.152431 4.039124 2.609321 2.195870 10 H 2.129622 3.435227 4.346758 2.457751 2.184997 11 C 1.339941 2.440339 3.435634 2.115371 2.899914 12 C 2.439957 1.339891 2.114848 3.436139 2.492717 13 H 2.111248 3.397028 4.299525 2.450504 3.982136 14 H 3.397650 2.110856 2.449206 4.301824 3.484986 6 7 8 9 10 6 H 0.000000 7 H 1.735244 0.000000 8 C 2.181357 2.199874 0.000000 9 H 2.352562 3.027928 1.102171 0.000000 10 H 2.730657 2.362890 1.097180 1.735869 0.000000 11 C 3.813548 3.509831 2.491532 3.092974 3.290445 12 C 3.280105 3.111588 2.897349 3.488906 3.821957 13 H 4.897034 4.532037 3.484379 4.015470 4.187344 14 H 4.178104 4.030286 3.980684 4.513887 4.905046 11 12 13 14 11 C 0.000000 12 C 1.459971 0.000000 13 H 1.087684 2.195710 0.000000 14 H 2.195419 1.087729 2.492766 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150846 1.423266 0.048769 2 6 0 0.107750 -1.427394 -0.037680 3 1 0 0.100161 -2.513881 -0.075802 4 1 0 0.173972 2.507995 0.119333 5 6 0 -1.224119 -0.744738 0.125741 6 1 0 -1.947787 -1.224743 -0.544940 7 1 0 -1.600541 -0.972297 1.136358 8 6 0 -1.199395 0.781642 -0.129432 9 1 0 -1.548845 1.013770 -1.148639 10 1 0 -1.920463 1.287531 0.524740 11 6 0 1.284291 0.708623 0.054155 12 6 0 1.261382 -0.746395 -0.063786 13 1 0 2.248575 1.203984 0.142646 14 1 0 2.210404 -1.272378 -0.140299 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0429144 5.0102944 2.6116902 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0172330569 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.13D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.004317 0.000619 0.009998 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417132009 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0100 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 0.000422194 0.000818659 0.001223550 2 6 0.000804724 -0.000556786 0.000717128 3 1 0.001236472 -0.000776045 0.000086459 4 1 0.000253979 0.000720443 0.000906823 5 6 -0.001612937 -0.002944128 -0.002441356 6 1 -0.000551880 0.001114843 -0.001398372 7 1 -0.000356218 0.002138011 0.001219677 8 6 -0.001431862 0.002897434 -0.002331831 9 1 0.001021958 -0.002015925 -0.000110507 10 1 -0.001173383 -0.001343384 -0.000744376 11 6 0.000516364 0.004040299 0.001361789 12 6 0.000692748 -0.004080911 0.001808712 13 1 -0.000123072 0.000158155 0.000038703 14 1 0.000300914 -0.000170665 -0.000336399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080911 RMS 0.001528645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449218 RMS 0.001078076 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -9.12D-04 DEPred=-1.53D-03 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 5.7240D-01 2.5556D+00 Trust test= 5.95D-01 RLast= 8.52D-01 DXMaxT set to 5.72D-01 ITU= 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.01094 0.01451 0.01660 0.02013 Eigenvalues --- 0.02034 0.02343 0.03549 0.03643 0.05283 Eigenvalues --- 0.05539 0.09840 0.09909 0.11665 0.12373 Eigenvalues --- 0.12472 0.15968 0.15993 0.16447 0.21078 Eigenvalues --- 0.21432 0.21998 0.30351 0.31266 0.32406 Eigenvalues --- 0.32541 0.32573 0.33146 0.34369 0.34951 Eigenvalues --- 0.35064 0.35078 0.35429 0.53031 0.54140 Eigenvalues --- 0.82587 RFO step: Lambda=-6.27847057D-04 EMin= 1.22661143D-04 Quartic linear search produced a step of 0.73357. Iteration 1 RMS(Cart)= 0.10509345 RMS(Int)= 0.02832995 Iteration 2 RMS(Cart)= 0.02594830 RMS(Int)= 0.00349278 Iteration 3 RMS(Cart)= 0.00049604 RMS(Int)= 0.00346164 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00346164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 0.00075 -0.00248 -0.00005 -0.00253 2.05211 R2 2.84502 0.00385 -0.00907 0.00079 -0.00987 2.83515 R3 2.53212 0.00136 -0.00021 0.00114 0.00227 2.53439 R4 2.05448 0.00085 -0.00262 -0.00003 -0.00265 2.05183 R5 2.84503 0.00374 -0.00918 0.00065 -0.00949 2.83553 R6 2.53203 0.00152 -0.00034 0.00123 0.00290 2.53492 R7 2.07346 0.00071 -0.00170 -0.00065 -0.00235 2.07111 R8 2.08284 0.00014 0.00261 0.00139 0.00400 2.08684 R9 2.92484 0.00082 -0.01995 -0.00737 -0.03062 2.89422 R10 2.08280 0.00017 0.00256 0.00131 0.00387 2.08667 R11 2.07337 0.00059 -0.00182 -0.00072 -0.00253 2.07084 R12 2.75894 0.00445 -0.01344 0.00066 -0.00975 2.74920 R13 2.05543 0.00005 0.00023 0.00004 0.00027 2.05570 R14 2.05551 0.00004 0.00032 0.00006 0.00038 2.05589 A1 2.03974 0.00083 0.00344 0.00669 0.01380 2.05354 A2 2.11045 -0.00102 0.00841 0.00147 0.01368 2.12414 A3 2.13155 0.00018 -0.01267 -0.00874 -0.02961 2.10194 A4 2.03843 0.00077 0.00217 0.00628 0.01146 2.04989 A5 2.10976 -0.00104 0.00781 0.00139 0.01239 2.12215 A6 2.13334 0.00027 -0.01097 -0.00829 -0.02638 2.10696 A7 1.89521 0.00110 -0.00303 0.00842 0.00961 1.90482 A8 1.88393 0.00079 -0.00384 -0.00087 0.00027 1.88420 A9 1.99890 0.00001 -0.00871 -0.00968 -0.03190 1.96700 A10 1.81821 0.00081 -0.00755 0.00416 -0.00539 1.81282 A11 1.91898 -0.00122 0.00688 0.00057 0.01233 1.93130 A12 1.93931 -0.00133 0.01597 -0.00109 0.01729 1.95660 A13 1.99886 0.00013 -0.00853 -0.00928 -0.03216 1.96669 A14 1.87974 0.00089 -0.00782 -0.00004 -0.00280 1.87694 A15 1.89900 0.00101 0.00052 0.00773 0.01290 1.91190 A16 1.93381 -0.00146 0.01048 -0.00096 0.01196 1.94577 A17 1.92401 -0.00127 0.01169 -0.00028 0.01663 1.94064 A18 1.81922 0.00083 -0.00654 0.00423 -0.00438 1.81484 A19 2.11523 -0.00027 -0.00088 -0.00137 -0.00598 2.10925 A20 2.10291 -0.00004 0.00180 0.00089 0.00454 2.10745 A21 2.06504 0.00031 -0.00087 0.00046 0.00144 2.06648 A22 2.11585 -0.00037 -0.00038 -0.00138 -0.00486 2.11098 A23 2.10226 -0.00004 0.00122 0.00081 0.00336 2.10562 A24 2.06452 0.00042 -0.00124 0.00059 0.00061 2.06513 D1 -2.88955 0.00004 0.10882 0.06342 0.17106 -2.71849 D2 1.23407 0.00116 0.10715 0.07107 0.17935 1.41342 D3 -0.72795 -0.00074 0.11848 0.06242 0.17959 -0.54836 D4 0.30930 0.00002 0.13069 0.07500 0.20302 0.51231 D5 -1.85026 0.00114 0.12902 0.08266 0.21130 -1.63896 D6 2.47090 -0.00076 0.14035 0.07400 0.21154 2.68244 D7 -3.12271 0.00009 -0.00166 0.00845 0.00582 -3.11689 D8 0.01404 0.00000 0.00439 0.00368 0.00801 0.02204 D9 -0.04066 0.00017 -0.02450 -0.00345 -0.02752 -0.06818 D10 3.09609 0.00008 -0.01844 -0.00822 -0.02534 3.07075 D11 -0.77084 -0.00043 0.07709 0.06900 0.14478 -0.62606 D12 1.19026 0.00144 0.06483 0.07751 0.14335 1.33361 D13 -2.92296 0.00032 0.07660 0.06860 0.14384 -2.77911 D14 2.43207 -0.00052 0.10246 0.08030 0.18007 2.61215 D15 -1.89001 0.00135 0.09020 0.08881 0.17865 -1.71136 D16 0.27995 0.00022 0.10197 0.07989 0.17914 0.45910 D17 -3.08763 -0.00024 0.03220 0.00284 0.03384 -3.05379 D18 0.01767 0.00006 0.00791 0.00351 0.01129 0.02896 D19 -0.00981 -0.00008 0.00571 -0.00876 -0.00305 -0.01286 D20 3.09548 0.00022 -0.01858 -0.00809 -0.02560 3.06988 D21 -0.40826 -0.00010 -0.16215 -0.10838 -0.26991 -0.67817 D22 1.72210 0.00004 -0.17054 -0.11598 -0.28783 1.43428 D23 -2.55645 -0.00054 -0.16579 -0.11155 -0.27596 -2.83241 D24 -2.54756 -0.00060 -0.15722 -0.11290 -0.26887 -2.81643 D25 -0.41719 -0.00046 -0.16562 -0.12051 -0.28679 -0.70398 D26 1.58744 -0.00105 -0.16087 -0.11608 -0.27492 1.31252 D27 1.73200 -0.00010 -0.16109 -0.11767 -0.28006 1.45194 D28 -2.42082 0.00004 -0.16948 -0.12528 -0.29797 -2.71879 D29 -0.41618 -0.00054 -0.16473 -0.12085 -0.28611 -0.70230 D30 -0.12588 0.00000 -0.05027 -0.03361 -0.08180 -0.20767 D31 3.05125 -0.00029 -0.02650 -0.03427 -0.05982 2.99143 D32 3.02046 0.00009 -0.05621 -0.02894 -0.08394 2.93652 D33 -0.08560 -0.00020 -0.03244 -0.02960 -0.06196 -0.14756 Item Value Threshold Converged? Maximum Force 0.004449 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.412268 0.001800 NO RMS Displacement 0.125730 0.001200 NO Predicted change in Energy=-9.400718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366161 0.441017 0.070024 2 6 0 -0.120560 -2.385150 -0.109390 3 1 0 -0.023179 -3.463693 -0.188034 4 1 0 -0.520672 1.511399 0.168254 5 6 0 -1.148035 -1.718385 -0.976118 6 1 0 -1.193446 -2.234898 -1.941694 7 1 0 -2.141270 -1.903100 -0.530181 8 6 0 -0.874250 -0.224656 -1.174809 9 1 0 -0.129695 -0.052485 -1.971865 10 1 0 -1.769082 0.298127 -1.530951 11 6 0 0.343812 -0.254206 0.970728 12 6 0 0.564985 -1.682501 0.804792 13 1 0 0.770392 0.237612 1.842229 14 1 0 1.261264 -2.178595 1.477605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842486 0.000000 3 H 3.928229 1.085782 0.000000 4 H 1.085928 3.926865 5.012582 0.000000 5 C 2.523639 1.500499 2.220918 3.483485 0.000000 6 H 3.448468 2.128614 2.440243 4.351924 1.095986 7 H 3.001024 2.119601 2.653078 3.843560 1.104308 8 C 1.500295 2.524064 3.491333 2.223223 1.531555 9 H 2.113947 2.985000 3.850940 2.679310 2.191746 10 H 2.133477 3.455204 4.359231 2.432663 2.181710 11 C 1.341143 2.433767 3.431941 2.123360 2.856507 12 C 2.432333 1.341424 2.122330 3.432904 2.471309 13 H 2.115144 3.388436 4.295507 2.468111 3.930568 14 H 3.390009 2.114393 2.464878 4.301831 3.469477 6 7 8 9 10 6 H 0.000000 7 H 1.732291 0.000000 8 C 2.175103 2.199559 0.000000 9 H 2.428045 3.090253 1.104220 0.000000 10 H 2.629883 2.446521 1.095839 1.733471 0.000000 11 C 3.842981 3.338744 2.467363 2.987266 3.320812 12 C 3.307629 3.025663 2.848777 3.293837 3.850513 13 H 4.928290 4.323049 3.467140 3.929583 4.222669 14 H 4.209558 3.960346 3.926016 4.284152 4.936452 11 12 13 14 11 C 0.000000 12 C 1.454812 0.000000 13 H 1.087828 2.192100 0.000000 14 H 2.191328 1.087930 2.492381 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201789 1.409351 0.078559 2 6 0 0.026037 -1.424400 -0.058173 3 1 0 -0.047041 -2.505991 -0.119341 4 1 0 0.256227 2.487357 0.197639 5 6 0 -1.237066 -0.659802 0.209146 6 1 0 -2.071766 -1.155834 -0.299200 7 1 0 -1.479147 -0.766425 1.281305 8 6 0 -1.140708 0.808192 -0.216727 9 1 0 -1.328749 0.928750 -1.298120 10 1 0 -1.924212 1.410318 0.257013 11 6 0 1.302237 0.642801 0.087486 12 6 0 1.210489 -0.796408 -0.104192 13 1 0 2.285726 1.083350 0.235924 14 1 0 2.132301 -1.359936 -0.231815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0907228 5.0807860 2.6804076 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.2473005085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.31D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 0.006658 0.000317 0.023548 Ang= 2.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417821437 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0098 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 0.002152995 0.002113463 0.002041793 2 6 0.001134404 -0.001106596 0.002588961 3 1 0.002281388 -0.001353039 0.000375800 4 1 0.000600539 0.001284988 0.001837308 5 6 -0.003211745 -0.006818213 -0.005774896 6 1 0.000152921 0.001841146 -0.002660065 7 1 -0.000167209 0.004413637 0.001436193 8 6 -0.003743917 0.006605022 -0.004870896 9 1 0.000984716 -0.004305195 -0.000001680 10 1 -0.002703090 -0.002227360 -0.000290031 11 6 -0.000051542 0.007056877 0.003190415 12 6 0.002268152 -0.007451028 0.002626187 13 1 -0.000229979 0.000175407 0.000120994 14 1 0.000532367 -0.000229110 -0.000620083 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451028 RMS 0.003081613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008011329 RMS 0.002102411 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.89D-04 DEPred=-9.40D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 9.6265D-01 3.1826D+00 Trust test= 7.33D-01 RLast= 1.06D+00 DXMaxT set to 9.63D-01 ITU= 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.01037 0.01472 0.01678 0.02017 Eigenvalues --- 0.02035 0.02348 0.03675 0.03934 0.05260 Eigenvalues --- 0.05646 0.09578 0.09666 0.10881 0.12160 Eigenvalues --- 0.12350 0.15909 0.15976 0.16178 0.20538 Eigenvalues --- 0.20662 0.21998 0.30209 0.31150 0.32358 Eigenvalues --- 0.32536 0.32569 0.32980 0.34168 0.34951 Eigenvalues --- 0.35056 0.35078 0.35235 0.51383 0.53907 Eigenvalues --- 0.68332 RFO step: Lambda=-7.85366627D-04 EMin= 1.11126819D-03 Quartic linear search produced a step of -0.11164. Iteration 1 RMS(Cart)= 0.01700946 RMS(Int)= 0.00034430 Iteration 2 RMS(Cart)= 0.00021514 RMS(Int)= 0.00026977 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 0.00135 0.00028 0.00093 0.00121 2.05332 R2 2.83515 0.00791 0.00110 0.00537 0.00658 2.84173 R3 2.53439 0.00266 -0.00025 0.00208 0.00172 2.53611 R4 2.05183 0.00152 0.00030 0.00098 0.00127 2.05310 R5 2.83553 0.00761 0.00106 0.00507 0.00619 2.84172 R6 2.53492 0.00268 -0.00032 0.00215 0.00167 2.53660 R7 2.07111 0.00147 0.00026 0.00048 0.00074 2.07186 R8 2.08684 -0.00001 -0.00045 -0.00012 -0.00057 2.08627 R9 2.89422 0.00229 0.00342 0.00184 0.00552 2.89974 R10 2.08667 -0.00001 -0.00043 -0.00052 -0.00095 2.08573 R11 2.07084 0.00124 0.00028 0.00070 0.00099 2.07182 R12 2.74920 0.00801 0.00109 0.00563 0.00650 2.75570 R13 2.05570 0.00009 -0.00003 -0.00024 -0.00027 2.05542 R14 2.05589 0.00006 -0.00004 -0.00024 -0.00029 2.05560 A1 2.05354 0.00177 -0.00154 0.01012 0.00830 2.06184 A2 2.12414 -0.00211 -0.00153 -0.00489 -0.00671 2.11743 A3 2.10194 0.00037 0.00331 -0.00462 -0.00076 2.10118 A4 2.04989 0.00161 -0.00128 0.01065 0.00915 2.05904 A5 2.12215 -0.00224 -0.00138 -0.00458 -0.00621 2.11594 A6 2.10696 0.00067 0.00294 -0.00565 -0.00221 2.10475 A7 1.90482 0.00202 -0.00107 0.01169 0.01031 1.91513 A8 1.88420 0.00136 -0.00003 0.00168 0.00104 1.88524 A9 1.96700 -0.00004 0.00356 -0.00882 -0.00427 1.96273 A10 1.81282 0.00180 0.00060 0.01368 0.01441 1.82723 A11 1.93130 -0.00189 -0.00138 0.00167 -0.00009 1.93122 A12 1.95660 -0.00296 -0.00193 -0.01752 -0.01965 1.93696 A13 1.96669 0.00029 0.00359 -0.00683 -0.00215 1.96454 A14 1.87694 0.00155 0.00031 0.00530 0.00511 1.88206 A15 1.91190 0.00183 -0.00144 0.00827 0.00649 1.91839 A16 1.94577 -0.00331 -0.00134 -0.01445 -0.01593 1.92984 A17 1.94064 -0.00198 -0.00186 -0.00332 -0.00561 1.93502 A18 1.81484 0.00188 0.00049 0.01303 0.01361 1.82845 A19 2.10925 -0.00026 0.00067 -0.00076 0.00017 2.10942 A20 2.10745 -0.00008 -0.00051 -0.00006 -0.00071 2.10675 A21 2.06648 0.00034 -0.00016 0.00080 0.00050 2.06698 A22 2.11098 -0.00048 0.00054 -0.00157 -0.00084 2.11015 A23 2.10562 -0.00013 -0.00037 0.00031 -0.00020 2.10542 A24 2.06513 0.00063 -0.00007 0.00190 0.00169 2.06683 D1 -2.71849 -0.00050 -0.01910 0.02589 0.00693 -2.71156 D2 1.41342 0.00239 -0.02002 0.04487 0.02485 1.43827 D3 -0.54836 -0.00149 -0.02005 0.02288 0.00295 -0.54541 D4 0.51231 -0.00079 -0.02266 0.01855 -0.00388 0.50843 D5 -1.63896 0.00210 -0.02359 0.03753 0.01403 -1.62493 D6 2.68244 -0.00178 -0.02362 0.01554 -0.00787 2.67458 D7 -3.11689 0.00010 -0.00065 0.00661 0.00612 -3.11077 D8 0.02204 -0.00003 -0.00089 0.00025 -0.00058 0.02146 D9 -0.06818 0.00061 0.00307 0.01503 0.01807 -0.05011 D10 3.07075 0.00048 0.00283 0.00867 0.01138 3.08212 D11 -0.62606 -0.00099 -0.01616 0.05243 0.03638 -0.58968 D12 1.33361 0.00280 -0.01600 0.07501 0.05900 1.39261 D13 -2.77911 -0.00002 -0.01606 0.04784 0.03192 -2.74719 D14 2.61215 -0.00129 -0.02010 0.04780 0.02790 2.64005 D15 -1.71136 0.00250 -0.01994 0.07037 0.05052 -1.66085 D16 0.45910 -0.00032 -0.02000 0.04321 0.02344 0.48254 D17 -3.05379 -0.00053 -0.00378 -0.01697 -0.02059 -3.07438 D18 0.02896 0.00008 -0.00126 -0.00394 -0.00515 0.02381 D19 -0.01286 0.00001 0.00034 -0.01129 -0.01097 -0.02383 D20 3.06988 0.00062 0.00286 0.00173 0.00448 3.07436 D21 -0.67817 0.00106 0.03013 -0.04598 -0.01589 -0.69406 D22 1.43428 0.00088 0.03213 -0.05443 -0.02219 1.41209 D23 -2.83241 -0.00006 0.03081 -0.04927 -0.01857 -2.85098 D24 -2.81643 -0.00015 0.03002 -0.05609 -0.02616 -2.84259 D25 -0.70398 -0.00033 0.03202 -0.06455 -0.03246 -0.73644 D26 1.31252 -0.00127 0.03069 -0.05938 -0.02884 1.28368 D27 1.45194 0.00061 0.03127 -0.06341 -0.03197 1.41998 D28 -2.71879 0.00043 0.03327 -0.07186 -0.03827 -2.75706 D29 -0.70230 -0.00051 0.03194 -0.06670 -0.03465 -0.73694 D30 -0.20767 0.00019 0.00913 -0.02021 -0.01125 -0.21892 D31 2.99143 -0.00039 0.00668 -0.03290 -0.02629 2.96513 D32 2.93652 0.00032 0.00937 -0.01400 -0.00470 2.93182 D33 -0.14756 -0.00026 0.00692 -0.02668 -0.01975 -0.16731 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.055534 0.001800 NO RMS Displacement 0.017011 0.001200 NO Predicted change in Energy=-4.012543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365457 0.443720 0.068015 2 6 0 -0.115287 -2.386521 -0.115446 3 1 0 0.006209 -3.462373 -0.205812 4 1 0 -0.517132 1.514492 0.173255 5 6 0 -1.152911 -1.719148 -0.975266 6 1 0 -1.222112 -2.235597 -1.939910 7 1 0 -2.138762 -1.874346 -0.503202 8 6 0 -0.871182 -0.224777 -1.180463 9 1 0 -0.116395 -0.077555 -1.972181 10 1 0 -1.764770 0.294482 -1.546356 11 6 0 0.332787 -0.254598 0.976809 12 6 0 0.562723 -1.684450 0.806072 13 1 0 0.748123 0.235490 1.854514 14 1 0 1.268268 -2.178334 1.470561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847193 0.000000 3 H 3.933278 1.086455 0.000000 4 H 1.086570 3.932268 5.018642 0.000000 5 C 2.527156 1.503776 2.230348 3.489949 0.000000 6 H 3.456062 2.139278 2.453741 4.361838 1.096379 7 H 2.973942 2.123000 2.685362 3.817264 1.104008 8 C 1.503776 2.525623 3.493105 2.232255 1.534477 9 H 2.120415 2.962902 3.819959 2.701499 2.182437 10 H 2.141622 3.457756 4.364331 2.449916 2.180647 11 C 1.342050 2.436983 3.434394 2.120788 2.857062 12 C 2.436258 1.342310 2.120053 3.435080 2.473412 13 H 2.115419 3.391336 4.297624 2.462387 3.929656 14 H 3.392840 2.114943 2.460035 4.302049 3.472035 6 7 8 9 10 6 H 0.000000 7 H 1.742091 0.000000 8 C 2.177914 2.187811 0.000000 9 H 2.425035 3.078364 1.103719 0.000000 10 H 2.617377 2.435541 1.096361 1.742664 0.000000 11 C 3.853481 3.304931 2.470678 2.988252 3.326800 12 C 3.321116 3.008036 2.851850 3.280549 3.855816 13 H 4.938193 4.283029 3.470602 3.935604 4.228951 14 H 4.223338 3.949178 3.927029 4.264157 4.941248 11 12 13 14 11 C 0.000000 12 C 1.458252 0.000000 13 H 1.087684 2.195399 0.000000 14 H 2.195376 1.087778 2.498904 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185496 1.414654 0.070899 2 6 0 0.041913 -1.425822 -0.061729 3 1 0 -0.013658 -2.507611 -0.145569 4 1 0 0.234935 2.493752 0.188101 5 6 0 -1.229739 -0.673822 0.218875 6 1 0 -2.073298 -1.179350 -0.265787 7 1 0 -1.440621 -0.750955 1.299805 8 6 0 -1.152352 0.793791 -0.222422 9 1 0 -1.335776 0.882791 -1.307148 10 1 0 -1.948827 1.384685 0.244995 11 6 0 1.294316 0.658942 0.093622 12 6 0 1.220186 -0.784119 -0.102793 13 1 0 2.271233 1.110663 0.250589 14 1 0 2.147086 -1.335719 -0.243700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0779759 5.0698277 2.6779131 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.0299915512 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001419 -0.000624 -0.005875 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418462723 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0099 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 0.001369544 0.000837991 0.002080556 2 6 0.001344102 -0.000650682 0.002140537 3 1 0.001359542 -0.000887178 0.000139386 4 1 0.000261107 0.000816421 0.001007554 5 6 -0.002954123 -0.004212251 -0.003165046 6 1 0.000029430 0.001658056 -0.001658887 7 1 -0.000192858 0.002544098 0.000740320 8 6 -0.002012147 0.004257528 -0.004122482 9 1 0.000644397 -0.002389052 -0.000211183 10 1 -0.001581464 -0.001765467 -0.000285919 11 6 -0.000148767 0.005105345 0.002202153 12 6 0.001477278 -0.005381354 0.001385352 13 1 0.000011782 0.000196450 0.000086216 14 1 0.000392176 -0.000129905 -0.000338556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381354 RMS 0.002084727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005555769 RMS 0.001406917 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.41D-04 DEPred=-4.01D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.6190D+00 4.4484D-01 Trust test= 1.60D+00 RLast= 1.48D-01 DXMaxT set to 9.63D-01 ITU= 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00986 0.01432 0.01674 0.02013 Eigenvalues --- 0.02035 0.02352 0.03707 0.04048 0.05332 Eigenvalues --- 0.05491 0.08397 0.09553 0.09809 0.12059 Eigenvalues --- 0.12332 0.15605 0.15954 0.16003 0.20633 Eigenvalues --- 0.20812 0.22004 0.29797 0.30392 0.31166 Eigenvalues --- 0.32491 0.32562 0.32685 0.33231 0.34951 Eigenvalues --- 0.34962 0.35078 0.35089 0.39814 0.53901 Eigenvalues --- 0.58530 RFO step: Lambda=-2.01764175D-04 EMin= 1.04392472D-03 Quartic linear search produced a step of 1.62420. Iteration 1 RMS(Cart)= 0.05241966 RMS(Int)= 0.00160772 Iteration 2 RMS(Cart)= 0.00176946 RMS(Int)= 0.00037064 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00037064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 0.00087 0.00197 -0.00008 0.00189 2.05521 R2 2.84173 0.00549 0.01069 0.00342 0.01398 2.85571 R3 2.53611 0.00166 0.00279 0.00079 0.00377 2.53988 R4 2.05310 0.00102 0.00207 0.00024 0.00231 2.05541 R5 2.84172 0.00545 0.01006 0.00483 0.01469 2.85641 R6 2.53660 0.00155 0.00272 0.00044 0.00327 2.53987 R7 2.07186 0.00068 0.00121 -0.00216 -0.00096 2.07090 R8 2.08627 0.00013 -0.00092 0.00159 0.00067 2.08694 R9 2.89974 0.00143 0.00897 -0.00463 0.00410 2.90385 R10 2.08573 0.00027 -0.00154 0.00256 0.00102 2.08675 R11 2.07182 0.00055 0.00160 -0.00201 -0.00041 2.07142 R12 2.75570 0.00556 0.01056 0.00433 0.01520 2.77090 R13 2.05542 0.00016 -0.00044 0.00072 0.00028 2.05570 R14 2.05560 0.00011 -0.00047 0.00044 -0.00003 2.05557 A1 2.06184 0.00071 0.01349 0.00045 0.01428 2.07612 A2 2.11743 -0.00133 -0.01090 0.00280 -0.00778 2.10965 A3 2.10118 0.00063 -0.00123 -0.00417 -0.00616 2.09502 A4 2.05904 0.00080 0.01485 0.00278 0.01805 2.07708 A5 2.11594 -0.00136 -0.01008 0.00312 -0.00658 2.10936 A6 2.10475 0.00058 -0.00359 -0.00569 -0.01026 2.09450 A7 1.91513 0.00151 0.01675 0.00745 0.02460 1.93974 A8 1.88524 0.00082 0.00169 0.00538 0.00645 1.89169 A9 1.96273 -0.00003 -0.00693 -0.00997 -0.01839 1.94434 A10 1.82723 0.00107 0.02340 0.00069 0.02359 1.85082 A11 1.93122 -0.00164 -0.00014 -0.00853 -0.00810 1.92312 A12 1.93696 -0.00160 -0.03191 0.00619 -0.02558 1.91137 A13 1.96454 -0.00020 -0.00349 -0.01470 -0.01938 1.94517 A14 1.88206 0.00101 0.00831 0.00455 0.01258 1.89464 A15 1.91839 0.00148 0.01054 0.00786 0.01861 1.93700 A16 1.92984 -0.00166 -0.02588 0.00822 -0.01738 1.91246 A17 1.93502 -0.00148 -0.00912 -0.00462 -0.01328 1.92174 A18 1.82845 0.00101 0.02210 0.00016 0.02168 1.85013 A19 2.10942 -0.00036 0.00027 -0.00384 -0.00392 2.10550 A20 2.10675 0.00003 -0.00115 0.00221 0.00117 2.10792 A21 2.06698 0.00032 0.00082 0.00160 0.00253 2.06951 A22 2.11015 -0.00044 -0.00136 -0.00291 -0.00483 2.10532 A23 2.10542 0.00003 -0.00032 0.00253 0.00227 2.10769 A24 2.06683 0.00042 0.00275 0.00039 0.00321 2.07003 D1 -2.71156 -0.00012 0.01126 0.03972 0.05095 -2.66061 D2 1.43827 0.00140 0.04035 0.03565 0.07646 1.51473 D3 -0.54541 -0.00109 0.00479 0.02902 0.03352 -0.51190 D4 0.50843 -0.00022 -0.00630 0.05266 0.04621 0.55464 D5 -1.62493 0.00130 0.02279 0.04860 0.07172 -1.55321 D6 2.67458 -0.00119 -0.01278 0.04196 0.02878 2.70336 D7 -3.11077 0.00003 0.00994 0.00158 0.01156 -3.09921 D8 0.02146 -0.00008 -0.00094 -0.00246 -0.00329 0.01817 D9 -0.05011 0.00023 0.02935 -0.01190 0.01740 -0.03271 D10 3.08212 0.00012 0.01848 -0.01594 0.00254 3.08467 D11 -0.58968 -0.00079 0.05909 0.03060 0.08944 -0.50024 D12 1.39261 0.00169 0.09583 0.03809 0.13440 1.52701 D13 -2.74719 0.00023 0.05185 0.04317 0.09508 -2.65211 D14 2.64005 -0.00102 0.04531 0.02769 0.07258 2.71262 D15 -1.66085 0.00146 0.08205 0.03518 0.11754 -1.54331 D16 0.48254 0.00000 0.03807 0.04026 0.07822 0.56075 D17 -3.07438 -0.00030 -0.03345 -0.00067 -0.03395 -3.10833 D18 0.02381 0.00006 -0.00836 -0.00042 -0.00863 0.01518 D19 -0.02383 0.00005 -0.01781 0.00230 -0.01552 -0.03935 D20 3.07436 0.00041 0.00727 0.00255 0.00980 3.08417 D21 -0.69406 0.00052 -0.02581 -0.06399 -0.08970 -0.78376 D22 1.41209 0.00050 -0.03605 -0.06240 -0.09846 1.31362 D23 -2.85098 -0.00015 -0.03017 -0.06001 -0.09017 -2.94115 D24 -2.84259 -0.00022 -0.04249 -0.06019 -0.10249 -2.94507 D25 -0.73644 -0.00024 -0.05272 -0.05860 -0.11125 -0.84769 D26 1.28368 -0.00089 -0.04684 -0.05622 -0.10296 1.18072 D27 1.41998 0.00043 -0.05192 -0.05959 -0.11127 1.30870 D28 -2.75706 0.00040 -0.06216 -0.05800 -0.12004 -2.87710 D29 -0.73694 -0.00025 -0.05628 -0.05562 -0.11175 -0.84869 D30 -0.21892 0.00010 -0.01826 -0.01814 -0.03628 -0.25520 D31 2.96513 -0.00025 -0.04271 -0.01844 -0.06105 2.90408 D32 2.93182 0.00020 -0.00763 -0.01419 -0.02175 2.91008 D33 -0.16731 -0.00014 -0.03207 -0.01449 -0.04652 -0.21383 Item Value Threshold Converged? Maximum Force 0.005556 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.178944 0.001800 NO RMS Displacement 0.052692 0.001200 NO Predicted change in Energy=-4.471032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380806 0.443025 0.070384 2 6 0 -0.102417 -2.387188 -0.133114 3 1 0 0.068072 -3.454081 -0.258466 4 1 0 -0.544870 1.511432 0.190386 5 6 0 -1.174153 -1.714066 -0.959592 6 1 0 -1.316805 -2.228702 -1.916535 7 1 0 -2.134461 -1.799500 -0.420961 8 6 0 -0.849634 -0.231151 -1.198214 9 1 0 -0.052538 -0.144368 -1.957488 10 1 0 -1.722666 0.283103 -1.616419 11 6 0 0.303018 -0.257476 0.991329 12 6 0 0.566812 -1.686924 0.798664 13 1 0 0.691764 0.227668 1.884015 14 1 0 1.302785 -2.171287 1.436601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851144 0.000000 3 H 3.936632 1.087677 0.000000 4 H 1.087570 3.936960 5.023294 0.000000 5 C 2.518590 1.511547 2.249967 3.481707 0.000000 6 H 3.458622 2.163433 2.483673 4.361605 1.095874 7 H 2.888883 2.134815 2.759564 3.723280 1.104361 8 C 1.511177 2.518187 3.480314 2.248930 1.536649 9 H 2.136599 2.891551 3.722287 2.756343 2.172042 10 H 2.161357 3.457724 4.360886 2.482043 2.172780 11 C 1.344045 2.442217 3.440272 2.118834 2.847768 12 C 2.442347 1.344042 2.118752 3.440250 2.474502 13 H 2.118029 3.396617 4.305171 2.458799 3.916386 14 H 3.396418 2.117832 2.458319 4.304567 3.476494 6 7 8 9 10 6 H 0.000000 7 H 1.757702 0.000000 8 C 2.173578 2.171317 0.000000 9 H 2.438133 3.071608 1.104260 0.000000 10 H 2.562022 2.436376 1.096147 1.757380 0.000000 11 C 3.868492 3.211496 2.474550 2.972328 3.346038 12 C 3.348708 2.965979 2.848353 3.218610 3.867214 13 H 4.950989 4.172514 3.476573 3.930591 4.252715 14 H 4.255475 3.924720 3.916540 4.179131 4.949577 11 12 13 14 11 C 0.000000 12 C 1.466298 0.000000 13 H 1.087832 2.204374 0.000000 14 H 2.204648 1.087762 2.515653 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101254 1.424656 0.066009 2 6 0 0.118281 -1.423260 -0.068546 3 1 0 0.124272 -2.502866 -0.200666 4 1 0 0.094743 2.505151 0.189694 5 6 0 -1.186005 -0.731754 0.256155 6 1 0 -2.038871 -1.283279 -0.155403 7 1 0 -1.319504 -0.736889 1.352405 8 6 0 -1.194924 0.717278 -0.255231 9 1 0 -1.335875 0.722253 -1.350447 10 1 0 -2.051595 1.258950 0.162196 11 6 0 1.252329 0.732226 0.111003 12 6 0 1.261359 -0.717440 -0.109032 13 1 0 2.199177 1.237395 0.288939 14 1 0 2.213896 -1.210959 -0.288864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0635126 5.0572906 2.6903605 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8246200153 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.004275 -0.000827 -0.028242 Ang= 3.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418850707 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0101 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 0.001062568 -0.000195019 0.000495856 2 6 0.000241061 0.000018550 0.000903390 3 1 -0.000138125 -0.000091288 0.000015157 4 1 -0.000092404 0.000126491 0.000007207 5 6 -0.000310267 -0.000644335 -0.000249189 6 1 0.000283345 -0.000086833 -0.000275083 7 1 0.000159559 0.000195364 -0.000338168 8 6 -0.000788287 0.000748713 -0.000668733 9 1 -0.000186391 -0.000137387 0.000161027 10 1 -0.000240449 0.000000632 0.000087515 11 6 -0.000091558 0.000694556 0.000171448 12 6 0.000129130 -0.000665039 -0.000324031 13 1 -0.000057794 0.000008703 -0.000002103 14 1 0.000029611 0.000026890 0.000015707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062568 RMS 0.000381674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746477 RMS 0.000201379 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 DE= -3.88D-04 DEPred=-4.47D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 1.6190D+00 1.3143D+00 Trust test= 8.68D-01 RLast= 4.38D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00976 0.01387 0.01667 0.02008 Eigenvalues --- 0.02037 0.02353 0.03826 0.04122 0.05239 Eigenvalues --- 0.05477 0.07819 0.09272 0.09541 0.11928 Eigenvalues --- 0.12285 0.15566 0.15961 0.16007 0.20378 Eigenvalues --- 0.20703 0.22007 0.28419 0.30358 0.31126 Eigenvalues --- 0.32472 0.32558 0.32640 0.33180 0.34936 Eigenvalues --- 0.34952 0.35078 0.35087 0.38421 0.53824 Eigenvalues --- 0.58240 RFO step: Lambda=-2.24085299D-04 EMin= 1.43273910D-03 Quartic linear search produced a step of -0.16034. Iteration 1 RMS(Cart)= 0.04600880 RMS(Int)= 0.00103855 Iteration 2 RMS(Cart)= 0.00124928 RMS(Int)= 0.00029805 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00029805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05521 0.00014 -0.00030 0.00161 0.00131 2.05652 R2 2.85571 0.00075 -0.00224 0.00768 0.00534 2.86105 R3 2.53988 -0.00007 -0.00060 -0.00107 -0.00155 2.53833 R4 2.05541 0.00007 -0.00037 0.00155 0.00118 2.05660 R5 2.85641 0.00060 -0.00235 0.00770 0.00528 2.86169 R6 2.53987 -0.00009 -0.00052 -0.00139 -0.00177 2.53810 R7 2.07090 0.00024 0.00015 0.00095 0.00110 2.07200 R8 2.08694 -0.00032 -0.00011 -0.00202 -0.00213 2.08481 R9 2.90385 0.00052 -0.00066 0.01528 0.01434 2.91818 R10 2.08675 -0.00026 -0.00016 -0.00161 -0.00177 2.08497 R11 2.07142 0.00016 0.00007 0.00096 0.00102 2.07244 R12 2.77090 0.00062 -0.00244 0.00676 0.00455 2.77545 R13 2.05570 -0.00002 -0.00004 -0.00007 -0.00012 2.05558 R14 2.05557 0.00002 0.00000 -0.00011 -0.00011 2.05546 A1 2.07612 -0.00014 -0.00229 -0.00565 -0.00767 2.06845 A2 2.10965 -0.00005 0.00125 -0.00778 -0.00625 2.10340 A3 2.09502 0.00020 0.00099 0.01428 0.01465 2.10967 A4 2.07708 -0.00016 -0.00289 -0.00421 -0.00687 2.07022 A5 2.10936 0.00003 0.00105 -0.00696 -0.00566 2.10371 A6 2.09450 0.00013 0.00164 0.01229 0.01338 2.10787 A7 1.93974 0.00004 -0.00394 -0.00040 -0.00400 1.93574 A8 1.89169 0.00003 -0.00103 0.00048 0.00000 1.89170 A9 1.94434 0.00005 0.00295 0.01503 0.01685 1.96119 A10 1.85082 0.00009 -0.00378 0.00640 0.00246 1.85328 A11 1.92312 0.00003 0.00130 -0.00962 -0.00786 1.91526 A12 1.91137 -0.00024 0.00410 -0.01251 -0.00827 1.90310 A13 1.94517 -0.00013 0.00311 0.01315 0.01504 1.96020 A14 1.89464 -0.00010 -0.00202 0.00060 -0.00090 1.89374 A15 1.93700 0.00024 -0.00298 -0.00076 -0.00336 1.93364 A16 1.91246 -0.00010 0.00279 -0.00808 -0.00512 1.90734 A17 1.92174 0.00003 0.00213 -0.01120 -0.00860 1.91314 A18 1.85013 0.00007 -0.00348 0.00589 0.00226 1.85239 A19 2.10550 -0.00002 0.00063 0.00226 0.00260 2.10810 A20 2.10792 -0.00002 -0.00019 -0.00213 -0.00216 2.10576 A21 2.06951 0.00004 -0.00041 -0.00015 -0.00041 2.06911 A22 2.10532 0.00003 0.00077 0.00225 0.00277 2.10809 A23 2.10769 0.00002 -0.00036 -0.00137 -0.00160 2.10609 A24 2.07003 -0.00005 -0.00051 -0.00072 -0.00109 2.06894 D1 -2.66061 -0.00013 -0.00817 -0.04892 -0.05721 -2.71782 D2 1.51473 0.00014 -0.01226 -0.04748 -0.05969 1.45504 D3 -0.51190 -0.00002 -0.00537 -0.05453 -0.06001 -0.57191 D4 0.55464 -0.00023 -0.00741 -0.06161 -0.06929 0.48535 D5 -1.55321 0.00004 -0.01150 -0.06017 -0.07177 -1.62498 D6 2.70336 -0.00012 -0.00461 -0.06722 -0.07210 2.63126 D7 -3.09921 -0.00010 -0.00185 -0.00305 -0.00502 -3.10423 D8 0.01817 -0.00002 0.00053 -0.00401 -0.00351 0.01466 D9 -0.03271 -0.00001 -0.00279 0.01001 0.00727 -0.02545 D10 3.08467 0.00007 -0.00041 0.00905 0.00878 3.09344 D11 -0.50024 -0.00007 -0.01434 -0.03727 -0.05173 -0.55197 D12 1.52701 0.00007 -0.02155 -0.02946 -0.05099 1.47602 D13 -2.65211 -0.00018 -0.01524 -0.03536 -0.05078 -2.70290 D14 2.71262 -0.00014 -0.01164 -0.05478 -0.06669 2.64594 D15 -1.54331 0.00000 -0.01885 -0.04698 -0.06594 -1.60926 D16 0.56075 -0.00025 -0.01254 -0.05288 -0.06574 0.49501 D17 -3.10833 0.00002 0.00544 -0.01629 -0.01105 -3.11938 D18 0.01518 0.00001 0.00138 -0.00602 -0.00470 0.01049 D19 -0.03935 0.00009 0.00249 0.00169 0.00417 -0.03519 D20 3.08417 0.00007 -0.00157 0.01196 0.01052 3.09468 D21 -0.78376 0.00042 0.01438 0.08243 0.09677 -0.68699 D22 1.31362 0.00015 0.01579 0.08625 0.10188 1.41550 D23 -2.94115 0.00019 0.01446 0.08221 0.09676 -2.84439 D24 -2.94507 0.00031 0.01643 0.07925 0.09573 -2.84934 D25 -0.84769 0.00004 0.01784 0.08307 0.10084 -0.74685 D26 1.18072 0.00008 0.01651 0.07903 0.09573 1.27644 D27 1.30870 0.00034 0.01784 0.08436 0.10198 1.41069 D28 -2.87710 0.00006 0.01925 0.08818 0.10709 -2.77001 D29 -0.84869 0.00010 0.01792 0.08414 0.10198 -0.74671 D30 -0.25520 0.00005 0.00582 0.02215 0.02819 -0.22702 D31 2.90408 0.00007 0.00979 0.01210 0.02197 2.92605 D32 2.91008 -0.00002 0.00349 0.02312 0.02673 2.93681 D33 -0.21383 -0.00001 0.00746 0.01307 0.02052 -0.19330 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.148400 0.001800 NO RMS Displacement 0.045886 0.001200 NO Predicted change in Energy=-1.414791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356472 0.447291 0.065954 2 6 0 -0.113421 -2.392437 -0.111196 3 1 0 0.046984 -3.463396 -0.219460 4 1 0 -0.496396 1.520612 0.178728 5 6 0 -1.158487 -1.724166 -0.979801 6 1 0 -1.238275 -2.225438 -1.951692 7 1 0 -2.141545 -1.839685 -0.492584 8 6 0 -0.874014 -0.221003 -1.190128 9 1 0 -0.120149 -0.100835 -1.986723 10 1 0 -1.781190 0.278368 -1.551214 11 6 0 0.323595 -0.252590 0.988956 12 6 0 0.556130 -1.692834 0.819498 13 1 0 0.732291 0.240080 1.868436 14 1 0 1.275051 -2.183483 1.471815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855610 0.000000 3 H 3.941790 1.088303 0.000000 4 H 1.088262 3.942420 5.029329 0.000000 5 C 2.540090 1.514340 2.248600 3.508437 0.000000 6 H 3.462941 2.163473 2.486978 4.372867 1.096455 7 H 2.954439 2.136417 2.738739 3.801154 1.103235 8 C 1.514004 2.541205 3.507641 2.247127 1.544235 9 H 2.137703 2.961264 3.802363 2.731269 2.174222 10 H 2.161849 3.462413 4.372251 2.487280 2.173571 11 C 1.343226 2.445457 3.441810 2.114970 2.870210 12 C 2.445569 1.343105 2.115077 3.441603 2.485632 13 H 2.115958 3.400634 4.306354 2.450418 3.942810 14 H 3.399895 2.115996 2.450865 4.304697 3.484753 6 7 8 9 10 6 H 0.000000 7 H 1.758892 0.000000 8 C 2.174955 2.171022 0.000000 9 H 2.401119 3.056484 1.103321 0.000000 10 H 2.593103 2.395141 1.096687 1.758557 0.000000 11 C 3.870269 3.284927 2.486699 3.012408 3.341332 12 C 3.344107 3.003427 2.872315 3.296466 3.868976 13 H 4.955329 4.261310 3.485344 3.962969 4.244179 14 H 4.247232 3.956032 3.944078 4.271474 4.953789 11 12 13 14 11 C 0.000000 12 C 1.468704 0.000000 13 H 1.087769 2.206232 0.000000 14 H 2.206076 1.087705 2.515065 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088925 1.428377 0.057845 2 6 0 0.146245 -1.424167 -0.061400 3 1 0 0.175147 -2.504909 -0.186161 4 1 0 0.075731 2.510905 0.168628 5 6 0 -1.185449 -0.762530 0.225046 6 1 0 -2.005876 -1.311653 -0.252006 7 1 0 -1.372449 -0.812672 1.311161 8 6 0 -1.216295 0.714722 -0.223772 9 1 0 -1.414333 0.761996 -1.308145 10 1 0 -2.054086 1.229589 0.261758 11 6 0 1.249033 0.752593 0.099333 12 6 0 1.278630 -0.702755 -0.096061 13 1 0 2.189847 1.275132 0.257647 14 1 0 2.239486 -1.185832 -0.258829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0435039 5.0182269 2.6558357 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2092998604 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002987 -0.000112 -0.007005 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418827175 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0102 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 -0.000847585 -0.000155921 -0.000023997 2 6 0.000344772 0.000260489 -0.001106757 3 1 -0.000534357 0.000153167 -0.000069297 4 1 -0.000143664 -0.000143560 -0.000317276 5 6 0.000134707 0.001692128 0.001767406 6 1 -0.000226294 -0.000235599 0.000390229 7 1 -0.000054366 -0.000890821 -0.000117156 8 6 0.001350511 -0.001691472 0.000625540 9 1 -0.000010439 0.000750826 0.000040611 10 1 0.000537103 0.000214882 -0.000169764 11 6 -0.000102787 -0.000937842 -0.000619067 12 6 -0.000384207 0.001010189 -0.000455045 13 1 0.000050926 -0.000029903 -0.000070029 14 1 -0.000114320 0.000003437 0.000124600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767406 RMS 0.000661452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477641 RMS 0.000392076 Search for a local minimum. Step number 19 out of a maximum of 81 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 16 17 18 19 DE= 2.35D-05 DEPred=-1.41D-04 R=-1.66D-01 Trust test=-1.66D-01 RLast= 3.75D-01 DXMaxT set to 6.57D-01 ITU= -1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Eigenvalues --- 0.00245 0.01000 0.01446 0.01661 0.02009 Eigenvalues --- 0.02039 0.02351 0.03772 0.04235 0.05477 Eigenvalues --- 0.05524 0.07999 0.09382 0.09800 0.12027 Eigenvalues --- 0.12295 0.15727 0.15974 0.16013 0.20710 Eigenvalues --- 0.20938 0.22007 0.28615 0.30380 0.31161 Eigenvalues --- 0.32471 0.32557 0.32618 0.33173 0.34933 Eigenvalues --- 0.34955 0.35078 0.35089 0.38239 0.53922 Eigenvalues --- 0.58456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-3.19407182D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48444 0.51556 Iteration 1 RMS(Cart)= 0.01911095 RMS(Int)= 0.00020936 Iteration 2 RMS(Cart)= 0.00022690 RMS(Int)= 0.00010826 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 -0.00016 -0.00067 -0.00008 -0.00076 2.05576 R2 2.86105 -0.00130 -0.00276 -0.00114 -0.00387 2.85719 R3 2.53833 -0.00054 0.00080 -0.00059 0.00016 2.53848 R4 2.05660 -0.00022 -0.00061 -0.00024 -0.00085 2.05574 R5 2.86169 -0.00148 -0.00272 -0.00159 -0.00427 2.85742 R6 2.53810 -0.00048 0.00091 -0.00049 0.00038 2.53848 R7 2.07200 -0.00022 -0.00057 0.00028 -0.00029 2.07171 R8 2.08481 0.00009 0.00110 -0.00025 0.00085 2.08566 R9 2.91818 -0.00073 -0.00739 -0.00104 -0.00833 2.90985 R10 2.08497 0.00005 0.00091 -0.00023 0.00068 2.08566 R11 2.07244 -0.00029 -0.00053 -0.00002 -0.00055 2.07189 R12 2.77545 -0.00104 -0.00234 -0.00108 -0.00351 2.77194 R13 2.05558 -0.00005 0.00006 -0.00006 0.00000 2.05558 R14 2.05546 0.00000 0.00006 0.00005 0.00011 2.05557 A1 2.06845 -0.00022 0.00395 -0.00188 0.00198 2.07043 A2 2.10340 0.00048 0.00322 0.00169 0.00480 2.10820 A3 2.10967 -0.00027 -0.00755 0.00014 -0.00720 2.10246 A4 2.07022 -0.00034 0.00354 -0.00272 0.00070 2.07092 A5 2.10371 0.00052 0.00292 0.00171 0.00450 2.10821 A6 2.10787 -0.00019 -0.00690 0.00079 -0.00588 2.10200 A7 1.93574 -0.00040 0.00206 -0.00330 -0.00137 1.93436 A8 1.89170 -0.00012 0.00000 0.00032 0.00017 1.89187 A9 1.96119 -0.00002 -0.00869 0.00157 -0.00668 1.95451 A10 1.85328 -0.00034 -0.00127 -0.00329 -0.00450 1.84878 A11 1.91526 0.00018 0.00405 0.00015 0.00401 1.91927 A12 1.90310 0.00069 0.00426 0.00443 0.00864 1.91175 A13 1.96020 0.00006 -0.00775 0.00143 -0.00589 1.95432 A14 1.89374 -0.00019 0.00046 -0.00170 -0.00138 1.89236 A15 1.93364 -0.00035 0.00173 -0.00131 0.00029 1.93393 A16 1.90734 0.00065 0.00264 0.00278 0.00536 1.91270 A17 1.91314 0.00012 0.00444 0.00139 0.00565 1.91879 A18 1.85239 -0.00029 -0.00117 -0.00280 -0.00391 1.84848 A19 2.10810 0.00004 -0.00134 0.00024 -0.00100 2.10711 A20 2.10576 0.00000 0.00111 -0.00002 0.00104 2.10680 A21 2.06911 -0.00005 0.00021 -0.00017 -0.00001 2.06909 A22 2.10809 0.00004 -0.00143 0.00043 -0.00088 2.10721 A23 2.10609 0.00002 0.00082 -0.00005 0.00071 2.10680 A24 2.06894 -0.00006 0.00056 -0.00044 0.00006 2.06900 D1 -2.71782 0.00027 0.02949 -0.00284 0.02671 -2.69111 D2 1.45504 -0.00044 0.03077 -0.00608 0.02466 1.47970 D3 -0.57191 0.00022 0.03094 -0.00097 0.03002 -0.54189 D4 0.48535 0.00039 0.03572 -0.00185 0.03397 0.51932 D5 -1.62498 -0.00033 0.03700 -0.00509 0.03192 -1.59306 D6 2.63126 0.00034 0.03717 0.00002 0.03728 2.66854 D7 -3.10423 0.00005 0.00259 -0.00222 0.00042 -3.10381 D8 0.01466 0.00001 0.00181 0.00012 0.00195 0.01661 D9 -0.02545 -0.00009 -0.00375 -0.00335 -0.00711 -0.03255 D10 3.09344 -0.00014 -0.00452 -0.00101 -0.00558 3.08787 D11 -0.55197 0.00008 0.02667 -0.01326 0.01348 -0.53849 D12 1.47602 -0.00062 0.02629 -0.01888 0.00739 1.48341 D13 -2.70290 0.00015 0.02618 -0.01214 0.01410 -2.68879 D14 2.64594 0.00027 0.03438 -0.00889 0.02559 2.67153 D15 -1.60926 -0.00042 0.03400 -0.01451 0.01950 -1.58975 D16 0.49501 0.00035 0.03389 -0.00777 0.02622 0.52123 D17 -3.11938 0.00016 0.00570 0.00746 0.01322 -3.10616 D18 0.01049 0.00001 0.00242 0.00225 0.00470 0.01519 D19 -0.03519 -0.00006 -0.00215 0.00286 0.00071 -0.03447 D20 3.09468 -0.00021 -0.00542 -0.00234 -0.00781 3.08688 D21 -0.68699 -0.00063 -0.04989 0.00692 -0.04297 -0.72996 D22 1.41550 -0.00039 -0.05252 0.00760 -0.04488 1.37062 D23 -2.84439 -0.00031 -0.04989 0.00659 -0.04332 -2.88771 D24 -2.84934 -0.00024 -0.04936 0.00997 -0.03941 -2.88875 D25 -0.74685 0.00000 -0.05199 0.01065 -0.04132 -0.78818 D26 1.27644 0.00008 -0.04935 0.00964 -0.03976 1.23668 D27 1.41069 -0.00032 -0.05258 0.01132 -0.04121 1.36948 D28 -2.77001 -0.00009 -0.05521 0.01200 -0.04312 -2.81313 D29 -0.74671 0.00000 -0.05258 0.01099 -0.04156 -0.78827 D30 -0.22702 -0.00012 -0.01453 0.00312 -0.01147 -0.23849 D31 2.92605 0.00003 -0.01133 0.00821 -0.00314 2.92291 D32 2.93681 -0.00007 -0.01378 0.00083 -0.01298 2.92383 D33 -0.19330 0.00007 -0.01058 0.00592 -0.00465 -0.19795 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.057885 0.001800 NO RMS Displacement 0.019169 0.001200 NO Predicted change in Energy=-7.807404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368058 0.445263 0.068744 2 6 0 -0.108695 -2.389589 -0.120799 3 1 0 0.049030 -3.460074 -0.233081 4 1 0 -0.520940 1.516147 0.183967 5 6 0 -1.164735 -1.719219 -0.970369 6 1 0 -1.268907 -2.227725 -1.936003 7 1 0 -2.139500 -1.827705 -0.464226 8 6 0 -0.863306 -0.225607 -1.192478 9 1 0 -0.090162 -0.116136 -1.972464 10 1 0 -1.754648 0.282184 -1.579449 11 6 0 0.316723 -0.254491 0.988470 12 6 0 0.562603 -1.689333 0.808433 13 1 0 0.717812 0.234679 1.873388 14 1 0 1.286885 -2.177909 1.456457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852996 0.000000 3 H 3.939126 1.087852 0.000000 4 H 1.087861 3.939239 5.026089 0.000000 5 C 2.529710 1.512080 2.246641 3.494933 0.000000 6 H 3.460549 2.160383 2.481044 4.366955 1.096302 7 H 2.930606 2.134906 2.740021 3.771105 1.103683 8 C 1.511959 2.529972 3.494936 2.246224 1.539828 9 H 2.135164 2.932166 3.771836 2.738633 2.174575 10 H 2.160039 3.460519 4.366973 2.480793 2.173612 11 C 1.343308 2.443380 3.440874 2.117561 2.859580 12 C 2.443311 1.343306 2.117554 3.440803 2.479663 13 H 2.116648 3.398040 4.305308 2.455771 3.930477 14 H 3.397884 2.116645 2.455763 4.305056 3.479989 6 7 8 9 10 6 H 0.000000 7 H 1.756153 0.000000 8 C 2.173894 2.173877 0.000000 9 H 2.418590 3.066600 1.103682 0.000000 10 H 2.581224 2.417326 1.096398 1.756027 0.000000 11 C 3.867870 3.258583 2.479887 2.991961 3.342575 12 C 3.343086 2.990011 2.859958 3.261049 3.867623 13 H 4.951963 4.228723 3.480134 3.945437 4.247046 14 H 4.247745 3.943575 3.930861 4.231391 4.951738 11 12 13 14 11 C 0.000000 12 C 1.466848 0.000000 13 H 1.087767 2.204550 0.000000 14 H 2.204487 1.087762 2.513614 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106423 1.425576 0.063590 2 6 0 0.121676 -1.424506 -0.064405 3 1 0 0.130034 -2.505636 -0.184854 4 1 0 0.103300 2.506985 0.181854 5 6 0 -1.191656 -0.738709 0.237636 6 1 0 -2.028880 -1.283422 -0.214272 7 1 0 -1.360445 -0.774109 1.327762 8 6 0 -1.199739 0.726008 -0.237347 9 1 0 -1.371011 0.760687 -1.327107 10 1 0 -2.041949 1.261577 0.216455 11 6 0 1.256600 0.732773 0.103528 12 6 0 1.264412 -0.719430 -0.103080 13 1 0 2.204697 1.239263 0.270314 14 1 0 2.217962 -1.215625 -0.269689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546391 5.0403725 2.6723573 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5480845290 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.001067 0.000205 0.007338 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910509 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0102 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 0.000017861 0.000027440 0.000152117 2 6 0.000137067 0.000049085 0.000031696 3 1 -0.000026639 -0.000029195 -0.000005910 4 1 -0.000029930 0.000023394 0.000018915 5 6 -0.000165685 -0.000046866 0.000071084 6 1 -0.000006076 0.000035054 -0.000073905 7 1 0.000021915 0.000038299 0.000002529 8 6 0.000035952 0.000046155 -0.000191649 9 1 0.000026153 -0.000075602 0.000040287 10 1 -0.000026174 -0.000049385 -0.000022625 11 6 -0.000024804 0.000210924 0.000001055 12 6 0.000017420 -0.000231826 -0.000008018 13 1 0.000008345 -0.000005091 -0.000008031 14 1 0.000014594 0.000007614 -0.000007545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231826 RMS 0.000076331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199265 RMS 0.000039130 Search for a local minimum. Step number 20 out of a maximum of 81 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 16 17 18 19 20 DE= -8.33D-05 DEPred=-7.81D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.1052D+00 4.7443D-01 Trust test= 1.07D+00 RLast= 1.58D-01 DXMaxT set to 6.57D-01 ITU= 1 -1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 Eigenvalues --- 0.00243 0.00982 0.01450 0.01668 0.02010 Eigenvalues --- 0.02041 0.02352 0.03789 0.04227 0.05456 Eigenvalues --- 0.05652 0.08537 0.09359 0.09722 0.12002 Eigenvalues --- 0.12235 0.15735 0.15967 0.16013 0.20562 Eigenvalues --- 0.20816 0.22007 0.29674 0.30455 0.31135 Eigenvalues --- 0.32474 0.32559 0.32624 0.33169 0.34945 Eigenvalues --- 0.34959 0.35077 0.35090 0.39089 0.53879 Eigenvalues --- 0.58604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.16268837D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82397 0.04841 0.12762 Iteration 1 RMS(Cart)= 0.00281487 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 0.00003 -0.00003 0.00009 0.00006 2.05582 R2 2.85719 0.00015 0.00000 0.00042 0.00042 2.85761 R3 2.53848 -0.00001 0.00017 -0.00010 0.00007 2.53855 R4 2.05574 0.00003 0.00000 0.00005 0.00004 2.05579 R5 2.85742 0.00009 0.00008 0.00020 0.00029 2.85770 R6 2.53848 -0.00002 0.00016 -0.00009 0.00006 2.53855 R7 2.07171 0.00005 -0.00009 0.00018 0.00009 2.07180 R8 2.08566 -0.00002 0.00012 -0.00019 -0.00007 2.08559 R9 2.90985 0.00000 -0.00036 0.00004 -0.00030 2.90955 R10 2.08566 -0.00002 0.00011 -0.00016 -0.00005 2.08560 R11 2.07189 0.00001 -0.00003 0.00002 -0.00002 2.07187 R12 2.77194 0.00020 0.00004 0.00048 0.00050 2.77244 R13 2.05558 -0.00001 0.00002 -0.00003 -0.00002 2.05557 R14 2.05557 0.00000 -0.00001 0.00001 0.00000 2.05557 A1 2.07043 0.00001 0.00063 -0.00006 0.00056 2.07099 A2 2.10820 0.00000 -0.00005 0.00021 0.00015 2.10835 A3 2.10246 -0.00002 -0.00060 -0.00014 -0.00071 2.10175 A4 2.07092 -0.00004 0.00075 -0.00040 0.00034 2.07126 A5 2.10821 0.00001 -0.00007 0.00028 0.00019 2.10840 A6 2.10200 0.00003 -0.00067 0.00010 -0.00054 2.10145 A7 1.93436 0.00003 0.00075 -0.00014 0.00060 1.93496 A8 1.89187 0.00003 -0.00003 0.00050 0.00046 1.89232 A9 1.95451 -0.00001 -0.00097 -0.00012 -0.00103 1.95348 A10 1.84878 0.00002 0.00048 0.00009 0.00057 1.84936 A11 1.91927 -0.00005 0.00030 -0.00045 -0.00018 1.91910 A12 1.91175 -0.00001 -0.00047 0.00014 -0.00033 1.91141 A13 1.95432 0.00000 -0.00088 -0.00019 -0.00101 1.95331 A14 1.89236 0.00002 0.00036 -0.00015 0.00018 1.89254 A15 1.93393 0.00003 0.00038 0.00046 0.00082 1.93475 A16 1.91270 -0.00003 -0.00029 -0.00029 -0.00059 1.91210 A17 1.91879 -0.00005 0.00010 -0.00010 -0.00002 1.91877 A18 1.84848 0.00003 0.00040 0.00030 0.00071 1.84919 A19 2.10711 0.00000 -0.00016 -0.00005 -0.00020 2.10691 A20 2.10680 0.00001 0.00009 0.00006 0.00014 2.10694 A21 2.06909 0.00000 0.00005 0.00001 0.00006 2.06915 A22 2.10721 -0.00002 -0.00020 -0.00005 -0.00024 2.10697 A23 2.10680 0.00002 0.00008 0.00011 0.00018 2.10698 A24 2.06900 0.00001 0.00013 -0.00006 0.00006 2.06906 D1 -2.69111 0.00003 0.00260 0.00149 0.00410 -2.68701 D2 1.47970 0.00005 0.00328 0.00208 0.00535 1.48505 D3 -0.54189 -0.00002 0.00237 0.00156 0.00394 -0.53795 D4 0.51932 0.00003 0.00286 0.00133 0.00421 0.52353 D5 -1.59306 0.00005 0.00354 0.00192 0.00546 -1.58760 D6 2.66854 -0.00001 0.00264 0.00140 0.00405 2.67259 D7 -3.10381 0.00000 0.00057 -0.00108 -0.00051 -3.10432 D8 0.01661 0.00000 0.00010 -0.00036 -0.00025 0.01636 D9 -0.03255 -0.00001 0.00032 -0.00093 -0.00061 -0.03316 D10 3.08787 -0.00001 -0.00014 -0.00021 -0.00035 3.08751 D11 -0.53849 -0.00004 0.00423 -0.00154 0.00269 -0.53580 D12 1.48341 0.00002 0.00521 -0.00122 0.00398 1.48739 D13 -2.68879 0.00002 0.00400 -0.00078 0.00322 -2.68557 D14 2.67153 -0.00003 0.00401 -0.00111 0.00291 2.67444 D15 -1.58975 0.00002 0.00498 -0.00078 0.00420 -1.58555 D16 0.52123 0.00002 0.00377 -0.00035 0.00344 0.52467 D17 -3.10616 0.00001 -0.00092 0.00131 0.00040 -3.10576 D18 0.01519 0.00001 -0.00023 0.00063 0.00040 0.01559 D19 -0.03447 0.00000 -0.00066 0.00084 0.00018 -0.03429 D20 3.08688 0.00001 0.00003 0.00016 0.00018 3.08706 D21 -0.72996 -0.00003 -0.00479 -0.00066 -0.00545 -0.73541 D22 1.37062 -0.00002 -0.00510 -0.00118 -0.00627 1.36434 D23 -2.88771 -0.00003 -0.00472 -0.00105 -0.00578 -2.89349 D24 -2.88875 -0.00002 -0.00528 -0.00008 -0.00537 -2.89412 D25 -0.78818 -0.00001 -0.00559 -0.00060 -0.00619 -0.79437 D26 1.23668 -0.00002 -0.00522 -0.00047 -0.00569 1.23099 D27 1.36948 -0.00001 -0.00576 -0.00001 -0.00576 1.36372 D28 -2.81313 0.00000 -0.00608 -0.00053 -0.00659 -2.81972 D29 -0.78827 -0.00001 -0.00570 -0.00040 -0.00609 -0.79436 D30 -0.23849 0.00000 -0.00158 -0.00020 -0.00179 -0.24028 D31 2.92291 -0.00001 -0.00225 0.00047 -0.00179 2.92113 D32 2.92383 0.00000 -0.00113 -0.00091 -0.00204 2.92179 D33 -0.19795 0.00000 -0.00180 -0.00024 -0.00204 -0.19999 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008561 0.001800 NO RMS Displacement 0.002816 0.001200 NO Predicted change in Energy=-1.203984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369402 0.445168 0.069176 2 6 0 -0.108167 -2.389426 -0.121768 3 1 0 0.050328 -3.459707 -0.235127 4 1 0 -0.524197 1.515707 0.185346 5 6 0 -1.165875 -1.718749 -0.969290 6 1 0 -1.273437 -2.227565 -1.934441 7 1 0 -2.139418 -1.824517 -0.460310 8 6 0 -0.861996 -0.226063 -1.193161 9 1 0 -0.085972 -0.119612 -1.970661 10 1 0 -1.751544 0.282071 -1.583763 11 6 0 0.315719 -0.254545 0.988730 12 6 0 0.563424 -1.689171 0.807302 13 1 0 0.715502 0.234170 1.874478 14 1 0 1.289139 -2.177275 1.454080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853003 0.000000 3 H 3.939140 1.087875 0.000000 4 H 1.087893 3.939222 5.026095 0.000000 5 C 2.528897 1.512232 2.247016 3.493801 0.000000 6 H 3.460530 2.160981 2.481571 4.366572 1.096349 7 H 2.926565 2.135349 2.742179 3.766020 1.103645 8 C 1.512182 2.529087 3.493797 2.246810 1.539667 9 H 2.135473 2.927619 3.766549 2.741292 2.173977 10 H 2.160816 3.460493 4.366516 2.481529 2.173446 11 C 1.343343 2.443481 3.441122 2.117706 2.858821 12 C 2.443440 1.343340 2.117717 3.441075 2.479442 13 H 2.116755 3.398041 4.305533 2.456086 3.929439 14 H 3.397930 2.116783 2.456157 4.305345 3.479952 6 7 8 9 10 6 H 0.000000 7 H 1.756541 0.000000 8 C 2.173659 2.173461 0.000000 9 H 2.419680 3.066676 1.103654 0.000000 10 H 2.578728 2.418741 1.096388 1.756465 0.000000 11 C 3.868224 3.254570 2.479611 2.989575 3.343539 12 C 3.343813 2.988397 2.859084 3.256120 3.868084 13 H 4.952160 4.223742 3.480046 3.943681 4.248299 14 H 4.248695 3.942630 3.929694 4.225371 4.952033 11 12 13 14 11 C 0.000000 12 C 1.467115 0.000000 13 H 1.087758 2.204820 0.000000 14 H 2.204765 1.087763 2.514132 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108918 1.425380 0.064021 2 6 0 0.118563 -1.424711 -0.064494 3 1 0 0.124396 -2.505818 -0.185518 4 1 0 0.107540 2.506668 0.183712 5 6 0 -1.192784 -0.735660 0.239517 6 1 0 -2.032654 -1.279125 -0.209087 7 1 0 -1.358739 -0.767260 1.330156 8 6 0 -1.197914 0.727635 -0.239354 9 1 0 -1.365301 0.758891 -1.329792 10 1 0 -2.040977 1.265238 0.210417 11 6 0 1.257790 0.730359 0.104131 12 6 0 1.262729 -0.721931 -0.103848 13 1 0 2.206763 1.234745 0.272250 14 1 0 2.215160 -1.219763 -0.271972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547792 5.0409867 2.6736572 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5584602749 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000216 0.000023 0.000982 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911783 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0102 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 0.000018639 0.000019017 0.000049431 2 6 0.000041737 0.000035793 0.000021687 3 1 -0.000021081 -0.000007983 0.000000149 4 1 -0.000013172 -0.000002721 0.000003108 5 6 -0.000058205 -0.000015379 0.000015080 6 1 0.000009869 0.000007811 -0.000015019 7 1 0.000002028 -0.000008822 0.000002842 8 6 0.000005865 0.000015154 -0.000068497 9 1 0.000013361 -0.000022583 0.000014519 10 1 0.000001101 -0.000007173 0.000006380 11 6 -0.000019783 0.000064527 -0.000018645 12 6 0.000005983 -0.000076756 -0.000009833 13 1 0.000008783 -0.000007564 0.000000110 14 1 0.000004875 0.000006678 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076756 RMS 0.000026163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052130 RMS 0.000011415 Search for a local minimum. Step number 21 out of a maximum of 81 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 16 17 18 19 20 21 DE= -1.27D-06 DEPred=-1.20D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.1052D+00 6.9375D-02 Trust test= 1.06D+00 RLast= 2.31D-02 DXMaxT set to 6.57D-01 ITU= 1 1 -1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 ITU= 0 Eigenvalues --- 0.00257 0.00938 0.01456 0.01670 0.02009 Eigenvalues --- 0.02042 0.02344 0.03788 0.04189 0.05456 Eigenvalues --- 0.05634 0.08424 0.09335 0.09705 0.11902 Eigenvalues --- 0.12127 0.15711 0.15949 0.16012 0.20535 Eigenvalues --- 0.20803 0.21987 0.28873 0.30449 0.31091 Eigenvalues --- 0.32442 0.32538 0.32579 0.33099 0.34951 Eigenvalues --- 0.34956 0.35078 0.35090 0.38183 0.53873 Eigenvalues --- 0.58562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.77046213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47112 -0.40796 -0.02399 -0.03917 Iteration 1 RMS(Cart)= 0.00080476 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 0.00000 0.00003 -0.00004 -0.00001 2.05581 R2 2.85761 0.00004 0.00016 0.00002 0.00018 2.85779 R3 2.53855 -0.00001 -0.00002 0.00000 -0.00002 2.53853 R4 2.05579 0.00000 0.00001 0.00000 0.00001 2.05580 R5 2.85770 0.00001 0.00007 0.00001 0.00008 2.85778 R6 2.53855 -0.00002 -0.00002 -0.00001 -0.00002 2.53852 R7 2.07180 0.00001 0.00007 -0.00004 0.00003 2.07183 R8 2.08559 0.00000 -0.00006 0.00005 -0.00001 2.08558 R9 2.90955 0.00001 -0.00011 0.00005 -0.00007 2.90948 R10 2.08560 0.00000 -0.00005 0.00003 -0.00002 2.08558 R11 2.07187 -0.00001 0.00000 -0.00004 -0.00004 2.07183 R12 2.77244 0.00005 0.00019 -0.00002 0.00017 2.77262 R13 2.05557 0.00000 -0.00001 0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.07099 0.00000 0.00009 0.00005 0.00015 2.07113 A2 2.10835 0.00001 0.00013 -0.00001 0.00013 2.10848 A3 2.10175 -0.00001 -0.00022 -0.00004 -0.00027 2.10148 A4 2.07126 -0.00002 -0.00006 -0.00003 -0.00009 2.07117 A5 2.10840 0.00001 0.00015 -0.00005 0.00011 2.10851 A6 2.10145 0.00002 -0.00010 0.00009 -0.00003 2.10143 A7 1.93496 0.00000 0.00004 -0.00004 0.00000 1.93497 A8 1.89232 0.00000 0.00023 -0.00008 0.00015 1.89247 A9 1.95348 -0.00001 -0.00025 -0.00008 -0.00035 1.95313 A10 1.84936 0.00000 0.00008 0.00008 0.00015 1.84951 A11 1.91910 -0.00001 -0.00014 -0.00003 -0.00016 1.91894 A12 1.91141 0.00001 0.00006 0.00017 0.00024 1.91165 A13 1.95331 0.00000 -0.00026 0.00004 -0.00025 1.95306 A14 1.89254 0.00000 -0.00004 -0.00001 -0.00004 1.89250 A15 1.93475 0.00000 0.00027 -0.00010 0.00018 1.93493 A16 1.91210 -0.00001 -0.00014 -0.00012 -0.00026 1.91184 A17 1.91877 -0.00001 0.00001 0.00007 0.00009 1.91886 A18 1.84919 0.00001 0.00017 0.00013 0.00030 1.84948 A19 2.10691 0.00000 -0.00005 0.00002 -0.00004 2.10687 A20 2.10694 0.00001 0.00005 0.00007 0.00012 2.10706 A21 2.06915 -0.00001 0.00001 -0.00009 -0.00008 2.06907 A22 2.10697 -0.00001 -0.00006 -0.00003 -0.00010 2.10687 A23 2.10698 0.00001 0.00007 0.00004 0.00011 2.10709 A24 2.06906 0.00000 -0.00001 -0.00001 -0.00002 2.06904 D1 -2.68701 0.00001 0.00138 0.00019 0.00157 -2.68545 D2 1.48505 0.00002 0.00174 0.00033 0.00207 1.48712 D3 -0.53795 0.00000 0.00140 0.00024 0.00164 -0.53631 D4 0.52353 0.00001 0.00141 0.00015 0.00156 0.52508 D5 -1.58760 0.00002 0.00178 0.00029 0.00206 -1.58553 D6 2.67259 0.00000 0.00144 0.00019 0.00163 2.67422 D7 -3.10432 0.00000 -0.00041 -0.00016 -0.00057 -3.10489 D8 0.01636 0.00000 -0.00013 -0.00016 -0.00029 0.01606 D9 -0.03316 0.00000 -0.00045 -0.00011 -0.00056 -0.03372 D10 3.08751 -0.00001 -0.00018 -0.00011 -0.00028 3.08723 D11 -0.53580 -0.00001 0.00009 -0.00013 -0.00004 -0.53584 D12 1.48739 -0.00001 0.00035 -0.00011 0.00024 1.48763 D13 -2.68557 0.00000 0.00042 0.00000 0.00042 -2.68515 D14 2.67444 -0.00001 0.00038 -0.00026 0.00011 2.67455 D15 -1.58555 -0.00001 0.00063 -0.00024 0.00039 -1.58516 D16 0.52467 0.00000 0.00070 -0.00013 0.00057 0.52524 D17 -3.10576 0.00000 0.00059 0.00000 0.00059 -3.10517 D18 0.01559 0.00000 0.00030 0.00008 0.00038 0.01597 D19 -0.03429 0.00000 0.00029 0.00014 0.00043 -0.03386 D20 3.08706 0.00000 0.00001 0.00021 0.00022 3.08728 D21 -0.73541 -0.00001 -0.00149 0.00000 -0.00149 -0.73690 D22 1.36434 -0.00001 -0.00180 -0.00008 -0.00188 1.36247 D23 -2.89349 0.00000 -0.00167 0.00005 -0.00162 -2.89510 D24 -2.89412 0.00000 -0.00127 0.00013 -0.00114 -2.89525 D25 -0.79437 0.00000 -0.00158 0.00006 -0.00152 -0.79589 D26 1.23099 0.00000 -0.00144 0.00018 -0.00126 1.22973 D27 1.36372 0.00000 -0.00132 -0.00004 -0.00137 1.36235 D28 -2.81972 -0.00001 -0.00163 -0.00011 -0.00175 -2.82147 D29 -0.79436 0.00000 -0.00150 0.00001 -0.00149 -0.79586 D30 -0.24028 0.00000 -0.00046 -0.00003 -0.00049 -0.24076 D31 2.92113 0.00000 -0.00018 -0.00010 -0.00028 2.92085 D32 2.92179 0.00000 -0.00073 -0.00003 -0.00076 2.92103 D33 -0.19999 0.00000 -0.00045 -0.00010 -0.00056 -0.20055 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002548 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-7.729538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369867 0.445183 0.069386 2 6 0 -0.108162 -2.389320 -0.121930 3 1 0 0.050130 -3.459630 -0.235364 4 1 0 -0.525546 1.515547 0.185954 5 6 0 -1.166272 -1.718609 -0.968995 6 1 0 -1.274326 -2.227463 -1.934089 7 1 0 -2.139599 -1.823973 -0.459531 8 6 0 -0.861646 -0.226178 -1.193311 9 1 0 -0.084636 -0.120692 -1.969942 10 1 0 -1.750564 0.282157 -1.585019 11 6 0 0.315627 -0.254478 0.988685 12 6 0 0.563797 -1.689068 0.806859 13 1 0 0.715195 0.234023 1.874648 14 1 0 1.289970 -2.177016 1.453239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852981 0.000000 3 H 3.939142 1.087881 0.000000 4 H 1.087888 3.939161 5.026061 0.000000 5 C 2.528733 1.512273 2.246998 3.493450 0.000000 6 H 3.460491 2.161032 2.481549 4.366391 1.096365 7 H 2.925880 2.135493 2.742360 3.764865 1.103640 8 C 1.512275 2.528790 3.493452 2.246985 1.539631 9 H 2.135517 2.926154 3.765027 2.742182 2.173745 10 H 2.161008 3.460478 4.366353 2.481585 2.173464 11 C 1.343331 2.443484 3.441189 2.117767 2.858708 12 C 2.443486 1.343329 2.117776 3.441184 2.479449 13 H 2.116818 3.397966 4.305524 2.456303 3.929248 14 H 3.397946 2.116838 2.456356 4.305477 3.480012 6 7 8 9 10 6 H 0.000000 7 H 1.756651 0.000000 8 C 2.173522 2.173602 0.000000 9 H 2.419737 3.066819 1.103642 0.000000 10 H 2.578148 2.419474 1.096365 1.756635 0.000000 11 C 3.868233 3.254040 2.479492 2.988575 3.343811 12 C 3.343855 2.988360 2.858779 3.254365 3.868214 13 H 4.952129 4.222983 3.480026 3.942895 4.248715 14 H 4.248783 3.942750 3.929306 4.223290 4.952110 11 12 13 14 11 C 0.000000 12 C 1.467207 0.000000 13 H 1.087758 2.204852 0.000000 14 H 2.204837 1.087763 2.514172 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112519 1.425118 0.064310 2 6 0 0.114814 -1.424960 -0.064363 3 1 0 0.117695 -2.506117 -0.185096 4 1 0 0.113711 2.506314 0.184789 5 6 0 -1.194658 -0.732408 0.239978 6 1 0 -2.036119 -1.273787 -0.208206 7 1 0 -1.360303 -0.762999 1.330688 8 6 0 -1.195879 0.730505 -0.239967 9 1 0 -1.361774 0.761041 -1.330642 10 1 0 -2.038124 1.270470 0.208449 11 6 0 1.259607 0.727166 0.104208 12 6 0 1.260782 -0.725170 -0.104157 13 1 0 2.209903 1.228940 0.272672 14 1 0 2.211898 -1.225367 -0.272706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548199 5.0411274 2.6740128 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5612345967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.000028 0.001288 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911870 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0102 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 0.000010991 0.000005547 -0.000003047 2 6 -0.000000424 0.000005312 0.000004939 3 1 -0.000003583 -0.000003451 0.000003061 4 1 -0.000000375 -0.000000883 -0.000000093 5 6 -0.000005867 -0.000009996 -0.000008865 6 1 0.000004349 -0.000001630 0.000001431 7 1 -0.000000210 -0.000001585 0.000000590 8 6 -0.000007801 0.000011512 -0.000000426 9 1 0.000001893 -0.000007827 0.000002540 10 1 0.000000442 0.000004284 0.000002814 11 6 -0.000003007 0.000008180 -0.000004848 12 6 0.000004368 -0.000007908 -0.000000335 13 1 0.000001373 -0.000002333 0.000001867 14 1 -0.000002148 0.000000776 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011512 RMS 0.000004823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011231 RMS 0.000002595 Search for a local minimum. Step number 22 out of a maximum of 81 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 16 17 18 19 20 21 22 DE= -8.74D-08 DEPred=-7.73D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.61D-03 DXMaxT set to 6.57D-01 ITU= 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 1 0 Eigenvalues --- 0.00271 0.00777 0.01459 0.01673 0.02009 Eigenvalues --- 0.02043 0.02336 0.03749 0.04191 0.05446 Eigenvalues --- 0.05589 0.08461 0.09297 0.09761 0.11531 Eigenvalues --- 0.12170 0.15732 0.15934 0.16020 0.20357 Eigenvalues --- 0.20776 0.21937 0.28842 0.30568 0.31036 Eigenvalues --- 0.32459 0.32529 0.32574 0.33034 0.34955 Eigenvalues --- 0.34957 0.35082 0.35090 0.37693 0.53869 Eigenvalues --- 0.58545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23678 -0.31414 0.07853 0.00269 -0.00386 Iteration 1 RMS(Cart)= 0.00020184 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.85779 0.00000 0.00003 -0.00001 0.00001 2.85780 R3 2.53853 0.00000 -0.00002 0.00000 -0.00001 2.53851 R4 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R5 2.85778 0.00000 0.00001 0.00000 0.00001 2.85779 R6 2.53852 0.00000 -0.00002 0.00000 -0.00001 2.53851 R7 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R8 2.08558 0.00000 0.00000 0.00000 -0.00001 2.08557 R9 2.90948 0.00001 0.00005 0.00001 0.00007 2.90955 R10 2.08558 0.00000 -0.00001 0.00000 -0.00001 2.08557 R11 2.07183 0.00000 -0.00001 0.00001 0.00000 2.07183 R12 2.77262 0.00001 0.00002 0.00000 0.00002 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05557 A1 2.07113 0.00000 -0.00004 0.00001 -0.00003 2.07111 A2 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A3 2.10148 0.00000 0.00004 -0.00001 0.00003 2.10151 A4 2.07117 0.00000 -0.00007 0.00001 -0.00006 2.07110 A5 2.10851 0.00000 -0.00001 -0.00001 -0.00002 2.10849 A6 2.10143 0.00000 0.00008 0.00000 0.00008 2.10150 A7 1.93497 0.00000 -0.00006 -0.00001 -0.00007 1.93489 A8 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A9 1.95313 0.00000 0.00005 -0.00001 0.00004 1.95317 A10 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 A11 1.91894 0.00000 -0.00005 0.00001 -0.00004 1.91890 A12 1.91165 0.00000 0.00006 0.00001 0.00007 1.91172 A13 1.95306 0.00000 0.00007 0.00002 0.00009 1.95315 A14 1.89250 0.00000 -0.00003 -0.00001 -0.00004 1.89246 A15 1.93493 0.00000 -0.00003 0.00000 -0.00003 1.93490 A16 1.91184 -0.00001 -0.00003 -0.00006 -0.00009 1.91175 A17 1.91886 0.00000 0.00000 0.00004 0.00003 1.91889 A18 1.84948 0.00000 0.00002 0.00001 0.00003 1.84951 A19 2.10687 0.00000 0.00002 0.00000 0.00002 2.10689 A20 2.10706 0.00000 0.00001 0.00001 0.00002 2.10708 A21 2.06907 0.00000 -0.00003 -0.00001 -0.00004 2.06903 A22 2.10687 0.00000 0.00000 0.00001 0.00001 2.10688 A23 2.10709 0.00000 0.00001 -0.00001 0.00000 2.10709 A24 2.06904 0.00000 -0.00001 0.00000 -0.00001 2.06903 D1 -2.68545 0.00000 -0.00014 0.00004 -0.00010 -2.68555 D2 1.48712 0.00000 -0.00012 0.00011 -0.00002 1.48711 D3 -0.53631 0.00000 -0.00011 0.00010 -0.00001 -0.53633 D4 0.52508 0.00000 -0.00018 -0.00004 -0.00022 0.52486 D5 -1.58553 0.00000 -0.00017 0.00003 -0.00014 -1.58567 D6 2.67422 0.00000 -0.00016 0.00003 -0.00014 2.67408 D7 -3.10489 0.00000 -0.00012 -0.00003 -0.00015 -3.10504 D8 0.01606 0.00000 -0.00006 0.00001 -0.00005 0.01601 D9 -0.03372 0.00000 -0.00007 0.00004 -0.00002 -0.03375 D10 3.08723 0.00000 -0.00001 0.00009 0.00008 3.08730 D11 -0.53584 0.00000 -0.00040 -0.00005 -0.00045 -0.53629 D12 1.48763 0.00000 -0.00044 -0.00005 -0.00049 1.48714 D13 -2.68515 0.00000 -0.00033 -0.00005 -0.00038 -2.68553 D14 2.67455 0.00000 -0.00043 0.00002 -0.00041 2.67414 D15 -1.58516 0.00000 -0.00047 0.00001 -0.00045 -1.58561 D16 0.52524 0.00000 -0.00036 0.00001 -0.00034 0.52490 D17 -3.10517 0.00000 0.00008 0.00004 0.00012 -3.10504 D18 0.01597 0.00000 0.00005 -0.00001 0.00003 0.01600 D19 -0.03386 0.00000 0.00010 -0.00002 0.00008 -0.03378 D20 3.08728 0.00000 0.00007 -0.00008 -0.00001 3.08727 D21 -0.73690 0.00000 0.00039 0.00000 0.00040 -0.73650 D22 1.36247 0.00000 0.00038 -0.00004 0.00035 1.36281 D23 -2.89510 0.00000 0.00039 -0.00004 0.00035 -2.89476 D24 -2.89525 0.00000 0.00047 0.00002 0.00049 -2.89477 D25 -0.79589 0.00000 0.00046 -0.00002 0.00044 -0.79545 D26 1.22973 0.00000 0.00047 -0.00003 0.00044 1.23017 D27 1.36235 0.00000 0.00047 0.00000 0.00047 1.36281 D28 -2.82147 0.00000 0.00046 -0.00004 0.00042 -2.82106 D29 -0.79586 0.00000 0.00046 -0.00005 0.00042 -0.79544 D30 -0.24076 0.00000 0.00012 -0.00001 0.00011 -0.24066 D31 2.92085 0.00000 0.00015 0.00004 0.00019 2.92104 D32 2.92103 0.00000 0.00007 -0.00006 0.00001 2.92104 D33 -0.20055 0.00000 0.00010 0.00000 0.00010 -0.20045 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-5.415433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3433 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3433 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5396 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1036 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4672 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(4,1,8) 118.6672 -DE/DX = 0.0 ! ! A2 A(4,1,11) 120.8069 -DE/DX = 0.0 ! ! A3 A(8,1,11) 120.4059 -DE/DX = 0.0 ! ! A4 A(3,2,5) 118.6691 -DE/DX = 0.0 ! ! A5 A(3,2,12) 120.8086 -DE/DX = 0.0 ! ! A6 A(5,2,12) 120.4028 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8654 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.4307 -DE/DX = 0.0 ! ! A9 A(2,5,8) 111.9061 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9692 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9469 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5296 -DE/DX = 0.0 ! ! A13 A(1,8,5) 111.9021 -DE/DX = 0.0 ! ! A14 A(1,8,9) 108.4323 -DE/DX = 0.0 ! ! A15 A(1,8,10) 110.8633 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.5406 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.9424 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9676 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.715 -DE/DX = 0.0 ! ! A20 A(1,11,13) 120.7258 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.549 -DE/DX = 0.0 ! ! A22 A(2,12,11) 120.715 -DE/DX = 0.0 ! ! A23 A(2,12,14) 120.7276 -DE/DX = 0.0 ! ! A24 A(11,12,14) 118.5473 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) -153.8648 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 85.2058 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -30.7285 -DE/DX = 0.0 ! ! D4 D(11,1,8,5) 30.085 -DE/DX = 0.0 ! ! D5 D(11,1,8,9) -90.8443 -DE/DX = 0.0 ! ! D6 D(11,1,8,10) 153.2214 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -177.897 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 0.9203 -DE/DX = 0.0 ! ! D9 D(8,1,11,12) -1.9323 -DE/DX = 0.0 ! ! D10 D(8,1,11,13) 176.8851 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -30.7014 -DE/DX = 0.0 ! ! D12 D(3,2,5,7) 85.235 -DE/DX = 0.0 ! ! D13 D(3,2,5,8) -153.8479 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) 153.2405 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) -90.8231 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 30.094 -DE/DX = 0.0 ! ! D17 D(3,2,12,11) -177.9131 -DE/DX = 0.0 ! ! D18 D(3,2,12,14) 0.915 -DE/DX = 0.0 ! ! D19 D(5,2,12,11) -1.9402 -DE/DX = 0.0 ! ! D20 D(5,2,12,14) 176.8879 -DE/DX = 0.0 ! ! D21 D(2,5,8,1) -42.2212 -DE/DX = 0.0 ! ! D22 D(2,5,8,9) 78.0635 -DE/DX = 0.0 ! ! D23 D(2,5,8,10) -165.8771 -DE/DX = 0.0 ! ! D24 D(6,5,8,1) -165.8858 -DE/DX = 0.0 ! ! D25 D(6,5,8,9) -45.601 -DE/DX = 0.0 ! ! D26 D(6,5,8,10) 70.4583 -DE/DX = 0.0 ! ! D27 D(7,5,8,1) 78.0567 -DE/DX = 0.0 ! ! D28 D(7,5,8,9) -161.6585 -DE/DX = 0.0 ! ! D29 D(7,5,8,10) -45.5991 -DE/DX = 0.0 ! ! D30 D(1,11,12,2) -13.7947 -DE/DX = 0.0 ! ! D31 D(1,11,12,14) 167.3521 -DE/DX = 0.0 ! ! D32 D(13,11,12,2) 167.3626 -DE/DX = 0.0 ! ! D33 D(13,11,12,14) -11.4906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369867 0.445183 0.069386 2 6 0 -0.108162 -2.389320 -0.121930 3 1 0 0.050130 -3.459630 -0.235364 4 1 0 -0.525546 1.515547 0.185954 5 6 0 -1.166272 -1.718609 -0.968995 6 1 0 -1.274326 -2.227463 -1.934089 7 1 0 -2.139599 -1.823973 -0.459531 8 6 0 -0.861646 -0.226178 -1.193311 9 1 0 -0.084636 -0.120692 -1.969942 10 1 0 -1.750564 0.282157 -1.585019 11 6 0 0.315627 -0.254478 0.988685 12 6 0 0.563797 -1.689068 0.806859 13 1 0 0.715195 0.234023 1.874648 14 1 0 1.289970 -2.177016 1.453239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852981 0.000000 3 H 3.939142 1.087881 0.000000 4 H 1.087888 3.939161 5.026061 0.000000 5 C 2.528733 1.512273 2.246998 3.493450 0.000000 6 H 3.460491 2.161032 2.481549 4.366391 1.096365 7 H 2.925880 2.135493 2.742360 3.764865 1.103640 8 C 1.512275 2.528790 3.493452 2.246985 1.539631 9 H 2.135517 2.926154 3.765027 2.742182 2.173745 10 H 2.161008 3.460478 4.366353 2.481585 2.173464 11 C 1.343331 2.443484 3.441189 2.117767 2.858708 12 C 2.443486 1.343329 2.117776 3.441184 2.479449 13 H 2.116818 3.397966 4.305524 2.456303 3.929248 14 H 3.397946 2.116838 2.456356 4.305477 3.480012 6 7 8 9 10 6 H 0.000000 7 H 1.756651 0.000000 8 C 2.173522 2.173602 0.000000 9 H 2.419737 3.066819 1.103642 0.000000 10 H 2.578148 2.419474 1.096365 1.756635 0.000000 11 C 3.868233 3.254040 2.479492 2.988575 3.343811 12 C 3.343855 2.988360 2.858779 3.254365 3.868214 13 H 4.952129 4.222983 3.480026 3.942895 4.248715 14 H 4.248783 3.942750 3.929306 4.223290 4.952110 11 12 13 14 11 C 0.000000 12 C 1.467207 0.000000 13 H 1.087758 2.204852 0.000000 14 H 2.204837 1.087763 2.514172 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112519 1.425118 0.064310 2 6 0 0.114814 -1.424960 -0.064363 3 1 0 0.117695 -2.506117 -0.185096 4 1 0 0.113711 2.506314 0.184789 5 6 0 -1.194658 -0.732408 0.239978 6 1 0 -2.036119 -1.273787 -0.208206 7 1 0 -1.360303 -0.762999 1.330688 8 6 0 -1.195879 0.730505 -0.239967 9 1 0 -1.361774 0.761041 -1.330642 10 1 0 -2.038124 1.270470 0.208449 11 6 0 1.259607 0.727166 0.104208 12 6 0 1.260782 -0.725170 -0.104157 13 1 0 2.209903 1.228940 0.272672 14 1 0 2.211898 -1.225367 -0.272706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548199 5.0411274 2.6740128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40888 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55218 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72454 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06333 1.06651 1.08638 1.16668 1.25075 Alpha virt. eigenvalues -- 1.34537 1.38594 1.41099 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59849 1.70368 1.72759 1.85288 Alpha virt. eigenvalues -- 1.86101 1.90211 1.93355 1.94361 2.00716 Alpha virt. eigenvalues -- 2.03641 2.05496 2.18142 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23830 2.32794 2.38335 2.38949 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67933 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17489 4.09921 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60241 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02284 -0.02469 0.85499 -0.47974 -0.11427 2 2S 0.00084 -0.00112 0.04253 -0.02387 -0.00616 3 2PX 0.00013 -0.00006 -0.00010 0.00008 -0.00020 4 2PY 0.00013 0.00001 -0.00014 0.00007 0.00021 5 2PZ 0.00001 -0.00003 -0.00004 0.00004 0.00002 6 3S 0.00315 -0.00422 -0.01301 0.00747 0.00525 7 3PX -0.00193 0.00160 -0.00001 -0.00002 0.00117 8 3PY -0.00131 0.00170 0.00225 -0.00105 -0.00154 9 3PZ -0.00036 0.00041 0.00044 -0.00014 -0.00013 10 4XX -0.00050 0.00047 -0.00790 0.00449 0.00087 11 4YY -0.00030 0.00034 -0.00798 0.00448 0.00094 12 4ZZ -0.00041 0.00031 -0.00821 0.00459 0.00096 13 4XY -0.00007 0.00012 -0.00013 0.00005 0.00001 14 4XZ -0.00003 0.00006 0.00002 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.02259 0.02492 0.47747 0.85624 -0.11393 17 2S 0.00083 0.00113 0.02375 0.04260 -0.00614 18 2PX 0.00013 0.00007 -0.00004 -0.00012 -0.00020 19 2PY -0.00013 0.00001 0.00008 0.00013 -0.00021 20 2PZ -0.00001 -0.00003 0.00001 0.00005 -0.00002 21 3S 0.00311 0.00425 -0.00718 -0.01317 0.00522 22 3PX -0.00191 -0.00162 -0.00002 0.00002 0.00116 23 3PY 0.00129 0.00171 -0.00136 -0.00207 0.00153 24 3PZ 0.00035 0.00042 -0.00030 -0.00034 0.00013 25 4XX -0.00050 -0.00047 -0.00438 -0.00796 0.00087 26 4YY -0.00030 -0.00034 -0.00446 -0.00799 0.00094 27 4ZZ -0.00040 -0.00031 -0.00459 -0.00821 0.00096 28 4XY 0.00007 0.00012 0.00008 0.00011 -0.00001 29 4XZ 0.00003 0.00006 0.00000 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 31 3 H 1S -0.00007 -0.00005 -0.00022 -0.00035 0.00003 32 2S 0.00037 0.00020 0.00062 0.00131 0.00008 33 4 H 1S -0.00007 0.00005 -0.00037 0.00018 0.00003 34 2S 0.00037 -0.00020 0.00121 -0.00079 0.00009 35 5 C 1S 0.69814 0.70542 -0.01516 -0.03020 0.00257 36 2S 0.03512 0.03590 -0.00098 -0.00157 0.00008 37 2PX 0.00008 0.00004 -0.00016 -0.00015 -0.00006 38 2PY -0.00001 0.00005 -0.00009 0.00011 0.00001 39 2PZ 0.00004 -0.00003 -0.00003 0.00011 -0.00002 40 3S -0.01081 -0.01842 0.00187 0.00367 -0.00066 41 3PX -0.00103 -0.00116 0.00126 0.00156 -0.00021 42 3PY 0.00113 -0.00207 0.00012 -0.00055 0.00004 43 3PZ -0.00021 0.00101 0.00031 -0.00059 0.00015 44 4XX -0.00639 -0.00625 -0.00002 0.00001 0.00004 45 4YY -0.00658 -0.00611 0.00002 0.00006 0.00001 46 4ZZ -0.00631 -0.00619 0.00006 0.00023 -0.00004 47 4XY 0.00006 0.00002 0.00011 0.00013 -0.00004 48 4XZ 0.00003 0.00006 0.00005 0.00006 -0.00003 49 4YZ 0.00012 -0.00003 -0.00005 -0.00003 0.00002 50 6 H 1S -0.00008 0.00015 0.00002 -0.00008 0.00002 51 2S 0.00173 0.00210 0.00049 -0.00012 0.00012 52 7 H 1S -0.00007 0.00022 -0.00022 -0.00014 0.00000 53 2S 0.00210 0.00197 0.00003 0.00042 -0.00006 54 8 C 1S 0.70531 -0.69824 -0.02873 0.01780 0.00257 55 2S 0.03549 -0.03554 -0.00166 0.00083 0.00008 56 2PX 0.00008 -0.00004 -0.00021 0.00004 -0.00006 57 2PY 0.00001 0.00005 0.00002 0.00014 -0.00001 58 2PZ -0.00004 -0.00003 -0.00003 0.00011 0.00002 59 3S -0.01100 0.01831 0.00352 -0.00215 -0.00067 60 3PX -0.00104 0.00116 0.00189 -0.00067 -0.00022 61 3PY -0.00111 -0.00208 0.00019 -0.00053 -0.00004 62 3PZ 0.00020 0.00102 0.00004 -0.00066 -0.00015 63 4XX -0.00646 0.00618 -0.00001 -0.00002 0.00004 64 4YY -0.00664 0.00604 0.00004 -0.00004 0.00001 65 4ZZ -0.00638 0.00613 0.00018 -0.00016 -0.00004 66 4XY -0.00006 0.00002 -0.00016 0.00006 0.00004 67 4XZ -0.00003 0.00006 -0.00007 0.00002 0.00003 68 4YZ 0.00012 0.00003 -0.00006 0.00000 0.00002 69 9 H 1S -0.00006 -0.00022 -0.00026 0.00001 0.00000 70 2S 0.00212 -0.00194 0.00025 -0.00034 -0.00006 71 10 H 1S -0.00008 -0.00015 -0.00002 0.00008 0.00002 72 2S 0.00175 -0.00208 0.00036 0.00036 0.00012 73 11 C 1S 0.00113 -0.00183 0.13703 -0.06673 0.69402 74 2S -0.00011 -0.00020 0.00624 -0.00312 0.03449 75 2PX 0.00011 0.00001 0.00027 -0.00016 -0.00009 76 2PY 0.00001 0.00005 -0.00008 0.00018 0.00007 77 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 78 3S 0.00036 0.00226 0.00326 -0.00219 -0.00826 79 3PX -0.00015 -0.00100 -0.00214 0.00150 0.00131 80 3PY 0.00034 -0.00138 0.00036 -0.00024 -0.00073 81 3PZ 0.00002 -0.00014 -0.00027 0.00011 0.00014 82 4XX 0.00000 -0.00005 -0.00149 0.00076 -0.00653 83 4YY 0.00001 0.00000 -0.00155 0.00074 -0.00681 84 4ZZ -0.00011 -0.00004 -0.00148 0.00069 -0.00678 85 4XY -0.00004 0.00000 0.00007 0.00002 -0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 88 12 C 1S 0.00111 0.00185 0.08187 0.12866 0.69121 89 2S -0.00011 0.00019 0.00369 0.00593 0.03435 90 2PX 0.00011 -0.00001 0.00015 0.00028 -0.00009 91 2PY -0.00001 0.00005 -0.00002 0.00019 -0.00008 92 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 93 3S 0.00038 -0.00226 0.00163 0.00357 -0.00819 94 3PX -0.00016 0.00101 -0.00103 -0.00240 0.00130 95 3PY -0.00033 -0.00138 -0.00018 -0.00040 0.00075 96 3PZ -0.00002 -0.00014 0.00017 0.00023 -0.00014 97 4XX 0.00000 0.00005 -0.00088 -0.00143 -0.00650 98 4YY 0.00001 0.00000 -0.00093 -0.00144 -0.00678 99 4ZZ -0.00011 0.00004 -0.00090 -0.00137 -0.00675 100 4XY 0.00004 0.00000 -0.00007 -0.00002 0.00006 101 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 102 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 103 13 H 1S -0.00004 0.00007 -0.00007 0.00000 -0.00032 104 2S 0.00013 0.00033 0.00060 -0.00026 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00004 -0.00031 106 2S 0.00013 -0.00033 0.00038 0.00054 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10161 -0.09271 0.01493 -0.12682 -0.01448 2 2S 0.00549 0.17663 -0.02942 0.24695 0.02806 3 2PX 0.00014 0.01123 -0.10975 0.02232 0.16967 4 2PY -0.00014 -0.05460 0.01050 -0.02039 -0.00558 5 2PZ 0.00001 -0.00629 -0.01063 -0.00576 0.03167 6 3S -0.00798 0.11313 -0.02338 0.19785 0.04086 7 3PX -0.00095 -0.00118 -0.01982 0.00002 0.04194 8 3PY 0.00295 -0.00356 0.00225 0.00033 -0.00744 9 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00254 -0.00212 11 4YY -0.00076 0.00222 -0.00017 0.00092 0.00023 12 4ZZ -0.00087 -0.00972 0.00188 -0.01193 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00133 -0.00817 14 4XZ 0.00003 0.00182 0.00155 0.00232 -0.00231 15 4YZ 0.00001 0.00156 0.00078 0.00205 -0.00182 16 2 C 1S -0.10212 -0.09271 0.01547 0.12676 0.01449 17 2S -0.00552 0.17663 -0.03046 -0.24682 -0.02807 18 2PX -0.00015 0.01115 -0.10981 -0.02182 -0.16966 19 2PY -0.00014 0.05462 -0.01076 -0.02039 -0.00585 20 2PZ 0.00001 0.00629 0.01060 -0.00580 0.03167 21 3S 0.00800 0.11312 -0.02422 -0.19775 -0.04087 22 3PX 0.00095 -0.00119 -0.01982 0.00007 -0.04193 23 3PY 0.00296 0.00356 -0.00228 0.00034 -0.00751 24 3PZ 0.00020 0.00043 0.00184 -0.00086 0.00808 25 4XX 0.00066 0.00303 0.00195 -0.00255 0.00214 26 4YY 0.00076 0.00222 -0.00021 -0.00092 -0.00026 27 4ZZ 0.00088 -0.00972 0.00193 0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 -0.00129 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 30 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 31 3 H 1S 0.00006 0.03672 -0.00667 -0.07584 -0.00979 32 2S 0.00021 0.00377 -0.00154 -0.01736 -0.00454 33 4 H 1S -0.00006 0.03672 -0.00635 0.07587 0.00979 34 2S -0.00021 0.00377 -0.00147 0.01737 0.00453 35 5 C 1S 0.00187 -0.08895 -0.11083 0.06295 -0.10246 36 2S 0.00027 0.16568 0.21481 -0.12152 0.20646 37 2PX -0.00004 0.03691 -0.02502 -0.04251 -0.01902 38 2PY 0.00000 0.01990 0.04057 0.06384 -0.09802 39 2PZ -0.00001 -0.01382 -0.01051 0.00034 0.04016 40 3S -0.00313 0.13095 0.18341 -0.10528 0.20507 41 3PX -0.00096 0.00843 -0.01147 -0.00689 -0.00972 42 3PY -0.00038 0.00475 0.00569 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0.00000 0.00389 96 3PZ 0.00101 0.00800 -0.00059 0.00000 0.00039 97 4XX -0.00114 -0.00002 -0.00181 0.00000 -0.00182 98 4YY 0.00233 0.00028 0.00349 0.00000 0.00121 99 4ZZ -0.00053 0.00002 -0.00050 0.00000 -0.00041 100 4XY 0.00000 0.00000 0.00000 0.00024 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00031 0.00130 0.00005 0.00000 0.00004 103 13 H 1S 0.02070 0.00234 0.04118 0.03198 0.00847 104 2S 0.01352 0.00147 0.03139 0.02646 0.00794 105 14 H 1S -0.00051 -0.00001 -0.00422 0.00041 -0.00299 106 2S -0.00789 -0.00026 -0.01627 0.00059 -0.01160 81 82 83 84 85 81 3PZ 0.15737 82 4XX 0.00000 0.00131 83 4YY 0.00000 -0.00024 0.00129 84 4ZZ 0.00000 -0.00001 0.00008 0.00088 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00134 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S -0.00003 0.00000 -0.00019 0.00000 0.00000 89 2S 0.00046 -0.00041 0.00328 -0.00025 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00155 91 2PY 0.00101 -0.00114 0.00233 -0.00053 0.00000 92 2PZ 0.00800 -0.00002 0.00028 0.00002 0.00000 93 3S -0.00059 -0.00180 0.00348 -0.00050 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00024 95 3PY 0.00039 -0.00182 0.00121 -0.00041 0.00000 96 3PZ 0.00764 -0.00005 0.00019 -0.00007 0.00000 97 4XX -0.00005 0.00002 -0.00002 0.00000 0.00000 98 4YY 0.00019 -0.00002 -0.00002 -0.00006 0.00000 99 4ZZ -0.00007 0.00000 -0.00006 0.00001 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00023 101 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4YZ 0.00117 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00098 0.00398 -0.00096 -0.00072 0.00301 104 2S 0.00077 0.00420 -0.00166 -0.00070 0.00069 105 14 H 1S -0.00017 0.00000 0.00001 0.00000 0.00005 106 2S -0.00075 0.00017 -0.00025 0.00007 0.00030 86 87 88 89 90 86 4XZ 0.00045 87 4YZ 0.00000 0.00063 88 12 C 1S 0.00000 -0.00001 2.05262 89 2S 0.00000 0.00013 -0.01389 0.32805 90 2PX 0.00004 0.00000 0.00000 0.00000 0.42455 91 2PY 0.00000 0.00031 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00130 0.00000 0.00000 0.00000 93 3S 0.00000 0.00005 -0.02904 0.19853 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.06209 95 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00117 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00156 0.00118 0.00000 98 4YY 0.00000 0.00000 -0.00135 -0.00242 0.00000 99 4ZZ 0.00000 0.00000 -0.00092 -0.01093 0.00000 100 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 103 13 H 1S 0.00030 0.00006 0.00000 -0.00014 -0.00011 104 2S 0.00006 0.00001 0.00016 -0.00232 -0.00216 105 14 H 1S 0.00000 0.00000 -0.00199 0.03137 0.07583 106 2S 0.00001 0.00000 -0.00119 0.01198 0.05033 91 92 93 94 95 91 2PY 0.40689 92 2PZ 0.00000 0.33770 93 3S 0.00000 0.00000 0.21736 94 3PX 0.00000 0.00000 0.00000 0.03995 95 3PY 0.07711 0.00000 0.00000 0.00000 0.05167 96 3PZ 0.00000 0.12975 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00177 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00129 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00662 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00051 -0.00001 -0.00422 0.00042 -0.00299 104 2S -0.00790 -0.00026 -0.01627 0.00060 -0.01161 105 14 H 1S 0.02057 0.00234 0.04118 0.03203 0.00841 106 2S 0.01344 0.00147 0.03139 0.02651 0.00790 96 97 98 99 100 96 3PZ 0.15737 97 4XX 0.00000 0.00132 98 4YY 0.00000 -0.00024 0.00129 99 4ZZ 0.00000 -0.00001 0.00008 0.00088 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00134 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00017 0.00000 0.00001 0.00000 0.00005 104 2S -0.00075 0.00017 -0.00025 0.00007 0.00030 105 14 H 1S 0.00098 0.00400 -0.00096 -0.00072 0.00299 106 2S 0.00077 0.00421 -0.00167 -0.00070 0.00068 101 102 103 104 105 101 4XZ 0.00045 102 4YZ 0.00000 0.00063 103 13 H 1S 0.00000 0.00000 0.21739 104 2S 0.00001 0.00000 0.11592 0.16574 105 14 H 1S 0.00030 0.00006 -0.00001 -0.00068 0.21739 106 2S 0.00006 0.00001 -0.00068 -0.00373 0.11592 106 106 2S 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74281 4 2PY 0.73829 5 2PZ 0.56638 6 3S 0.53292 7 3PX 0.18348 8 3PY 0.23507 9 3PZ 0.41583 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74272 19 2PY 0.73837 20 2PZ 0.56639 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23510 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00645 30 4YZ 0.00195 31 3 H 1S 0.53225 32 2S 0.34174 33 4 H 1S 0.53225 34 2S 0.34174 35 5 C 1S 1.99208 36 2S 0.68029 37 2PX 0.70622 38 2PY 0.69365 39 2PZ 0.71189 40 3S 0.59795 41 3PX 0.30102 42 3PY 0.25609 43 3PZ 0.33245 44 4XX 0.00163 45 4YY -0.00284 46 4ZZ 0.00724 47 4XY 0.01052 48 4XZ 0.00561 49 4YZ 0.00492 50 6 H 1S 0.53050 51 2S 0.32998 52 7 H 1S 0.52574 53 2S 0.32475 54 8 C 1S 1.99208 55 2S 0.68029 56 2PX 0.70625 57 2PY 0.69362 58 2PZ 0.71189 59 3S 0.59794 60 3PX 0.30109 61 3PY 0.25602 62 3PZ 0.33246 63 4XX 0.00164 64 4YY -0.00285 65 4ZZ 0.00724 66 4XY 0.01051 67 4XZ 0.00562 68 4YZ 0.00492 69 9 H 1S 0.52574 70 2S 0.32475 71 10 H 1S 0.53050 72 2S 0.32997 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75981 76 2PY 0.73303 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20182 80 3PY 0.20067 81 3PZ 0.43060 82 4XX 0.01004 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01196 86 4XZ 0.00385 87 4YZ 0.00533 88 12 C 1S 1.99184 89 2S 0.70864 90 2PX 0.75975 91 2PY 0.73308 92 2PZ 0.57774 93 3S 0.50231 94 3PX 0.20193 95 3PY 0.20057 96 3PZ 0.43060 97 4XX 0.01007 98 4YY 0.00172 99 4ZZ -0.02346 100 4XY 0.01195 101 4XZ 0.00384 102 4YZ 0.00534 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934251 -0.039851 0.000278 0.361435 -0.028053 0.003799 2 C -0.039851 4.934236 0.361439 0.000278 0.371968 -0.029600 3 H 0.000278 0.361439 0.600688 0.000013 -0.051526 -0.004162 4 H 0.361435 0.000278 0.000013 0.600695 0.003777 -0.000140 5 C -0.028053 0.371968 -0.051526 0.003777 5.031042 0.364902 6 H 0.003799 -0.029600 -0.004162 -0.000140 0.364902 0.599609 7 H 0.001471 -0.041266 0.002543 0.000035 0.359884 -0.037742 8 C 0.371959 -0.028049 0.003777 -0.051528 0.372950 -0.032909 9 H -0.041260 0.001471 0.000035 0.002542 -0.036888 -0.006976 10 H -0.029603 0.003799 -0.000140 -0.004161 -0.032912 -0.000082 11 C 0.665114 -0.032213 0.005068 -0.035830 -0.027370 0.000777 12 C -0.032209 0.665112 -0.035831 0.005068 -0.035434 0.003143 13 H -0.050022 0.005827 -0.000167 -0.008026 -0.000093 0.000009 14 H 0.005827 -0.050021 -0.008025 -0.000167 0.006481 -0.000148 7 8 9 10 11 12 1 C 0.001471 0.371959 -0.041260 -0.029603 0.665114 -0.032209 2 C -0.041266 -0.028049 0.001471 0.003799 -0.032213 0.665112 3 H 0.002543 0.003777 0.000035 -0.000140 0.005068 -0.035831 4 H 0.000035 -0.051528 0.002542 -0.004161 -0.035830 0.005068 5 C 0.359884 0.372950 -0.036888 -0.032912 -0.027370 -0.035434 6 H -0.037742 -0.032909 -0.006976 -0.000082 0.000777 0.003143 7 H 0.606485 -0.036904 0.006698 -0.006981 0.003809 -0.007372 8 C -0.036904 5.031060 0.359874 0.364906 -0.035437 -0.027372 9 H 0.006698 0.359874 0.606478 -0.037747 -0.007367 0.003807 10 H -0.006981 0.364906 -0.037747 0.599614 0.003141 0.000777 11 C 0.003809 -0.035437 -0.007367 0.003141 4.826534 0.435981 12 C -0.007372 -0.027372 0.003807 0.000777 0.435981 4.826545 13 H 0.000007 0.006482 -0.000178 -0.000148 0.361585 -0.047881 14 H -0.000178 -0.000093 0.000007 0.000009 -0.047882 0.361584 13 14 1 C -0.050022 0.005827 2 C 0.005827 -0.050021 3 H -0.000167 -0.008025 4 H -0.008026 -0.000167 5 C -0.000093 0.006481 6 H 0.000009 -0.000148 7 H 0.000007 -0.000178 8 C 0.006482 -0.000093 9 H -0.000178 0.000007 10 H -0.000148 0.000009 11 C 0.361585 -0.047882 12 C -0.047881 0.361584 13 H 0.614980 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.123137 2 C -0.123130 3 H 0.126012 4 H 0.126009 5 C -0.298727 6 H 0.139521 7 H 0.149509 8 C -0.298715 9 H 0.149504 10 H 0.139527 11 C -0.115912 12 C -0.115918 13 H 0.122729 14 H 0.122729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002872 2 C 0.002882 5 C -0.009698 8 C -0.009684 11 C 0.006817 12 C 0.006811 Electronic spatial extent (au): = 508.2406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= -0.0002 Z= -0.0001 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2386 YY= -34.5692 ZZ= -38.5577 XY= 0.0003 XZ= -0.0004 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7692 XY= 0.0003 XZ= -0.0004 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8047 YYY= -0.0005 ZZZ= -0.0001 XYY= -0.2160 XXY= 0.0036 XXZ= -0.0013 XZZ= -2.6592 YZZ= -0.0020 YYZ= -0.0004 XYZ= 0.6676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8884 YYYY= -295.4416 ZZZZ= -60.8322 XXXY= 0.0030 XXXZ= -0.0079 YYYX= -0.0054 YYYZ= 4.1364 ZZZX= 0.0015 ZZZY= -1.8241 XXYY= -102.0992 XXZZ= -65.2251 YYZZ= -67.0425 XXYZ= 2.9994 YYXZ= 0.0013 ZZXY= 0.0015 N-N= 2.185612345967D+02 E-N=-9.769119594006D+02 KE= 2.310703522566D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184918 15.882061 2 O -10.184715 15.887379 3 O -10.181283 15.879038 4 O -10.181278 15.879174 5 O -10.178743 15.878826 6 O -10.178427 15.886178 7 O -0.830316 1.419631 8 O -0.734819 1.480511 9 O -0.734331 1.570674 10 O -0.612571 1.422411 11 O -0.582385 1.404183 12 O -0.500403 0.933233 13 O -0.482854 1.204784 14 O -0.437427 1.017488 15 O -0.414271 1.375244 16 O -0.409562 1.201261 17 O -0.385827 1.195951 18 O -0.364721 1.090241 19 O -0.328120 1.372541 20 O -0.313202 1.333357 21 O -0.299445 1.035179 22 O -0.205544 1.185831 23 V -0.017102 1.275048 24 V 0.087417 1.264772 25 V 0.097602 0.948797 26 V 0.139798 0.930365 27 V 0.141215 1.058654 28 V 0.153440 0.988463 29 V 0.168558 1.270688 30 V 0.173893 1.208487 31 V 0.194521 1.184217 32 V 0.212149 1.077886 33 V 0.234547 1.426797 34 V 0.256376 1.641192 35 V 0.269873 1.467289 36 V 0.342132 1.413687 37 V 0.408885 1.816860 38 V 0.482366 1.628550 39 V 0.487832 1.517302 40 V 0.530978 1.953123 41 V 0.552176 1.763331 42 V 0.582331 1.938957 43 V 0.586187 2.105750 44 V 0.601589 2.225720 45 V 0.608769 2.045125 46 V 0.637389 2.140956 47 V 0.643081 2.561476 48 V 0.648334 1.998543 49 V 0.661961 2.269083 50 V 0.724544 2.229258 51 V 0.734611 2.176100 52 V 0.765701 2.541420 53 V 0.833980 2.578670 54 V 0.850221 2.671814 55 V 0.851676 2.756117 56 V 0.865268 2.638448 57 V 0.876680 2.647937 58 V 0.909489 2.725668 59 V 0.912479 2.524934 60 V 0.943356 2.608234 61 V 0.952769 2.654435 62 V 0.964984 2.506210 63 V 1.063326 2.192671 64 V 1.066507 2.232308 65 V 1.086380 2.133909 66 V 1.166679 2.259572 67 V 1.250754 2.325904 68 V 1.345373 2.443774 69 V 1.385940 2.442038 70 V 1.410990 2.481285 71 V 1.508582 2.637376 72 V 1.517436 2.712557 73 V 1.578976 2.734055 74 V 1.598492 2.740593 75 V 1.703682 2.741682 76 V 1.727588 3.076548 77 V 1.852877 3.098438 78 V 1.861007 3.120677 79 V 1.902106 3.181721 80 V 1.933552 3.448157 81 V 1.943606 3.337632 82 V 2.007160 3.402471 83 V 2.036407 3.319225 84 V 2.054958 3.426311 85 V 2.181425 3.483715 86 V 2.187765 3.600057 87 V 2.226549 3.577733 88 V 2.238298 3.487756 89 V 2.327940 3.649378 90 V 2.383350 3.765002 91 V 2.389495 3.743311 92 V 2.520273 3.898872 93 V 2.530307 4.099560 94 V 2.559971 3.895570 95 V 2.609139 4.085038 96 V 2.679329 4.302205 97 V 2.691858 4.552057 98 V 2.744469 4.443235 99 V 2.945956 4.824689 100 V 3.174890 4.902417 101 V 4.099214 10.157290 102 V 4.160964 10.201525 103 V 4.172069 10.226331 104 V 4.373304 10.217931 105 V 4.386619 10.231120 106 V 4.602406 10.324122 Total kinetic energy from orbitals= 2.310703522566D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H8|VHP115|17-Dec -2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint i ntegral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.3698674 558,0.4451833137,0.0693863988|C,-0.1081620887,-2.3893203703,-0.1219298 752|H,0.0501297733,-3.4596298023,-0.2353641348|H,-0.5255455681,1.51554 65757,0.18595389|C,-1.1662717882,-1.7186085354,-0.9689948634|H,-1.2743 25958,-2.2274625484,-1.9340893521|H,-2.1395992145,-1.823972661,-0.4595 310521|C,-0.8616456308,-0.2261781012,-1.1933111649|H,-0.0846363265,-0. 1206919286,-1.9699418424|H,-1.7505637167,0.2821574442,-1.5850191691|C, 0.3156266627,-0.2544783003,0.9886851146|C,0.5637974278,-1.689067745,0. 8068589952|H,0.7151949225,0.2340231987,1.8746478494|H,1.2899703211,-2. 1770159398,1.4532392062||Version=EM64W-G09RevD.01|State=1-A|HF=-233.41 89119|RMSD=3.411e-009|RMSF=4.823e-006|Dipole=-0.0878885,-0.0000005,-0. 1197187|Quadrupole=-0.897516,0.8516604,0.0458556,-0.4017262,1.5059814, 0.2952449|PG=C01 [X(C6H8)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 18 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:32:53 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3698674558,0.4451833137,0.0693863988 C,0,-0.1081620887,-2.3893203703,-0.1219298752 H,0,0.0501297733,-3.4596298023,-0.2353641348 H,0,-0.5255455681,1.5155465757,0.18595389 C,0,-1.1662717882,-1.7186085354,-0.9689948634 H,0,-1.274325958,-2.2274625484,-1.9340893521 H,0,-2.1395992145,-1.823972661,-0.4595310521 C,0,-0.8616456308,-0.2261781012,-1.1933111649 H,0,-0.0846363265,-0.1206919286,-1.9699418424 H,0,-1.7505637167,0.2821574442,-1.5850191691 C,0,0.3156266627,-0.2544783003,0.9886851146 C,0,0.5637974278,-1.689067745,0.8068589952 H,0,0.7151949225,0.2340231987,1.8746478494 H,0,1.2899703211,-2.1770159398,1.4532392062 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.5396 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 118.6672 calculate D2E/DX2 analytically ! ! A2 A(4,1,11) 120.8069 calculate D2E/DX2 analytically ! ! A3 A(8,1,11) 120.4059 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 118.6691 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 120.8086 calculate D2E/DX2 analytically ! ! A6 A(5,2,12) 120.4028 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8654 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.4307 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 111.9061 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9692 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.9469 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.5296 calculate D2E/DX2 analytically ! ! A13 A(1,8,5) 111.9021 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 110.8633 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.5406 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 109.9424 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 105.9676 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 120.715 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 120.7258 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.549 calculate D2E/DX2 analytically ! ! A22 A(2,12,11) 120.715 calculate D2E/DX2 analytically ! ! A23 A(2,12,14) 120.7276 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 118.5473 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) -153.8648 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 85.2058 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -30.7285 calculate D2E/DX2 analytically ! ! D4 D(11,1,8,5) 30.085 calculate D2E/DX2 analytically ! ! D5 D(11,1,8,9) -90.8443 calculate D2E/DX2 analytically ! ! D6 D(11,1,8,10) 153.2214 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) -177.897 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 0.9203 calculate D2E/DX2 analytically ! ! D9 D(8,1,11,12) -1.9323 calculate D2E/DX2 analytically ! ! D10 D(8,1,11,13) 176.8851 calculate D2E/DX2 analytically ! ! D11 D(3,2,5,6) -30.7014 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,7) 85.235 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,8) -153.8479 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) 153.2405 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) -90.8231 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) 30.094 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,11) -177.9131 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,14) 0.915 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,11) -1.9402 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,14) 176.8879 calculate D2E/DX2 analytically ! ! D21 D(2,5,8,1) -42.2212 calculate D2E/DX2 analytically ! ! D22 D(2,5,8,9) 78.0635 calculate D2E/DX2 analytically ! ! D23 D(2,5,8,10) -165.8771 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,1) -165.8858 calculate D2E/DX2 analytically ! ! D25 D(6,5,8,9) -45.601 calculate D2E/DX2 analytically ! ! D26 D(6,5,8,10) 70.4583 calculate D2E/DX2 analytically ! ! D27 D(7,5,8,1) 78.0567 calculate D2E/DX2 analytically ! ! D28 D(7,5,8,9) -161.6585 calculate D2E/DX2 analytically ! ! D29 D(7,5,8,10) -45.5991 calculate D2E/DX2 analytically ! ! D30 D(1,11,12,2) -13.7947 calculate D2E/DX2 analytically ! ! D31 D(1,11,12,14) 167.3521 calculate D2E/DX2 analytically ! ! D32 D(13,11,12,2) 167.3626 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,14) -11.4906 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369867 0.445183 0.069386 2 6 0 -0.108162 -2.389320 -0.121930 3 1 0 0.050130 -3.459630 -0.235364 4 1 0 -0.525546 1.515547 0.185954 5 6 0 -1.166272 -1.718609 -0.968995 6 1 0 -1.274326 -2.227463 -1.934089 7 1 0 -2.139599 -1.823973 -0.459531 8 6 0 -0.861646 -0.226178 -1.193311 9 1 0 -0.084636 -0.120692 -1.969942 10 1 0 -1.750564 0.282157 -1.585019 11 6 0 0.315627 -0.254478 0.988685 12 6 0 0.563797 -1.689068 0.806859 13 1 0 0.715195 0.234023 1.874648 14 1 0 1.289970 -2.177016 1.453239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852981 0.000000 3 H 3.939142 1.087881 0.000000 4 H 1.087888 3.939161 5.026061 0.000000 5 C 2.528733 1.512273 2.246998 3.493450 0.000000 6 H 3.460491 2.161032 2.481549 4.366391 1.096365 7 H 2.925880 2.135493 2.742360 3.764865 1.103640 8 C 1.512275 2.528790 3.493452 2.246985 1.539631 9 H 2.135517 2.926154 3.765027 2.742182 2.173745 10 H 2.161008 3.460478 4.366353 2.481585 2.173464 11 C 1.343331 2.443484 3.441189 2.117767 2.858708 12 C 2.443486 1.343329 2.117776 3.441184 2.479449 13 H 2.116818 3.397966 4.305524 2.456303 3.929248 14 H 3.397946 2.116838 2.456356 4.305477 3.480012 6 7 8 9 10 6 H 0.000000 7 H 1.756651 0.000000 8 C 2.173522 2.173602 0.000000 9 H 2.419737 3.066819 1.103642 0.000000 10 H 2.578148 2.419474 1.096365 1.756635 0.000000 11 C 3.868233 3.254040 2.479492 2.988575 3.343811 12 C 3.343855 2.988360 2.858779 3.254365 3.868214 13 H 4.952129 4.222983 3.480026 3.942895 4.248715 14 H 4.248783 3.942750 3.929306 4.223290 4.952110 11 12 13 14 11 C 0.000000 12 C 1.467207 0.000000 13 H 1.087758 2.204852 0.000000 14 H 2.204837 1.087763 2.514172 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112519 1.425118 0.064310 2 6 0 0.114814 -1.424960 -0.064363 3 1 0 0.117695 -2.506117 -0.185096 4 1 0 0.113711 2.506314 0.184789 5 6 0 -1.194658 -0.732408 0.239978 6 1 0 -2.036119 -1.273787 -0.208206 7 1 0 -1.360303 -0.762999 1.330688 8 6 0 -1.195879 0.730505 -0.239967 9 1 0 -1.361774 0.761041 -1.330642 10 1 0 -2.038124 1.270470 0.208449 11 6 0 1.259607 0.727166 0.104208 12 6 0 1.260782 -0.725170 -0.104157 13 1 0 2.209903 1.228940 0.272672 14 1 0 2.211898 -1.225367 -0.272706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548199 5.0411274 2.6740128 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.212630817454 2.693081941204 0.121528565253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.212630817454 2.693081941204 0.121528565253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.212630817454 2.693081941204 0.121528565253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.212630817454 2.693081941204 0.121528565253 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.216967160055 -2.692783631281 -0.121628709087 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.216967160055 -2.692783631281 -0.121628709087 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.216967160055 -2.692783631281 -0.121628709087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.216967160055 -2.692783631281 -0.121628709087 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.222410541407 -4.735874872166 -0.349781173644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.222410541407 -4.735874872166 -0.349781173644 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.214883385254 4.736246175852 0.349199957307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.214883385254 4.736246175852 0.349199957307 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.257577360615 -1.384050898728 0.453492846670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.257577360615 -1.384050898728 0.453492846670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.257577360615 -1.384050898728 0.453492846670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.257577360615 -1.384050898728 0.453492846670 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.847707695932 -2.407107678386 -0.393452008973 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.847707695932 -2.407107678386 -0.393452008973 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.570600500821 -1.441859406526 2.514635146698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.570600500821 -1.441859406526 2.514635146698 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.259883197769 1.380454089854 -0.453472285131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.259883197769 1.380454089854 -0.453472285131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.259883197769 1.380454089854 -0.453472285131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.259883197769 1.380454089854 -0.453472285131 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.573380368581 1.438159737619 -2.514549534734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.573380368581 1.438159737619 -2.514549534734 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.851495532777 2.400839827533 0.393911106534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.851495532777 2.400839827533 0.393911106534 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.380312793491 1.374144825187 0.196923742807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 2.380312793491 1.374144825187 0.196923742807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 2.380312793491 1.374144825187 0.196923742807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.380312793491 1.374144825187 0.196923742807 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.382532716712 -1.370372145212 -0.196827350681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 2.382532716712 -1.370372145212 -0.196827350681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 2.382532716712 -1.370372145212 -0.196827350681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.382532716712 -1.370372145212 -0.196827350681 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.176111139932 2.322359135245 0.515275498162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.176111139932 2.322359135245 0.515275498162 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.179881455553 -2.315608005314 -0.515339850341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.179881455553 -2.315608005314 -0.515339850341 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5612345967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\E2_IRCdieneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911870 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40888 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55218 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72454 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06333 1.06651 1.08638 1.16668 1.25075 Alpha virt. eigenvalues -- 1.34537 1.38594 1.41099 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59849 1.70368 1.72759 1.85288 Alpha virt. eigenvalues -- 1.86101 1.90211 1.93355 1.94361 2.00716 Alpha virt. eigenvalues -- 2.03641 2.05496 2.18142 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23830 2.32794 2.38335 2.38949 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67933 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17489 4.09921 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60241 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02284 -0.02469 0.85479 -0.48010 -0.11426 2 2S 0.00084 -0.00112 0.04252 -0.02389 -0.00616 3 2PX 0.00013 -0.00006 -0.00010 0.00008 -0.00020 4 2PY 0.00013 0.00001 -0.00014 0.00007 0.00021 5 2PZ 0.00001 -0.00003 -0.00004 0.00004 0.00002 6 3S 0.00315 -0.00422 -0.01301 0.00747 0.00525 7 3PX -0.00193 0.00160 -0.00001 -0.00002 0.00117 8 3PY -0.00131 0.00170 0.00225 -0.00105 -0.00154 9 3PZ -0.00036 0.00041 0.00044 -0.00014 -0.00013 10 4XX -0.00050 0.00047 -0.00790 0.00449 0.00087 11 4YY -0.00030 0.00034 -0.00798 0.00448 0.00094 12 4ZZ -0.00041 0.00031 -0.00820 0.00460 0.00096 13 4XY -0.00007 0.00012 -0.00013 0.00005 0.00001 14 4XZ -0.00003 0.00006 0.00002 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.02258 0.02492 0.47783 0.85604 -0.11394 17 2S 0.00083 0.00113 0.02377 0.04259 -0.00614 18 2PX 0.00013 0.00007 -0.00004 -0.00012 -0.00020 19 2PY -0.00013 0.00001 0.00008 0.00013 -0.00021 20 2PZ -0.00001 -0.00003 0.00001 0.00005 -0.00002 21 3S 0.00311 0.00425 -0.00719 -0.01317 0.00522 22 3PX -0.00191 -0.00162 -0.00002 0.00002 0.00116 23 3PY 0.00129 0.00171 -0.00137 -0.00207 0.00153 24 3PZ 0.00035 0.00042 -0.00030 -0.00034 0.00013 25 4XX -0.00050 -0.00047 -0.00438 -0.00796 0.00087 26 4YY -0.00030 -0.00034 -0.00446 -0.00799 0.00094 27 4ZZ -0.00040 -0.00031 -0.00459 -0.00821 0.00096 28 4XY 0.00007 0.00012 0.00008 0.00011 -0.00001 29 4XZ 0.00003 0.00006 0.00000 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 31 3 H 1S -0.00007 -0.00005 -0.00022 -0.00035 0.00003 32 2S 0.00037 0.00020 0.00062 0.00131 0.00008 33 4 H 1S -0.00007 0.00005 -0.00037 0.00018 0.00003 34 2S 0.00037 -0.00020 0.00121 -0.00079 0.00009 35 5 C 1S 0.69807 0.70548 -0.01517 -0.03019 0.00257 36 2S 0.03512 0.03590 -0.00098 -0.00157 0.00008 37 2PX 0.00008 0.00004 -0.00016 -0.00015 -0.00006 38 2PY -0.00001 0.00005 -0.00009 0.00011 0.00001 39 2PZ 0.00004 -0.00003 -0.00003 0.00011 -0.00002 40 3S -0.01081 -0.01842 0.00188 0.00367 -0.00066 41 3PX -0.00103 -0.00116 0.00126 0.00156 -0.00021 42 3PY 0.00113 -0.00207 0.00012 -0.00055 0.00004 43 3PZ -0.00021 0.00101 0.00031 -0.00059 0.00015 44 4XX -0.00639 -0.00625 -0.00002 0.00001 0.00004 45 4YY -0.00658 -0.00611 0.00002 0.00006 0.00001 46 4ZZ -0.00631 -0.00619 0.00006 0.00023 -0.00004 47 4XY 0.00006 0.00002 0.00011 0.00013 -0.00004 48 4XZ 0.00003 0.00006 0.00005 0.00006 -0.00003 49 4YZ 0.00012 -0.00003 -0.00005 -0.00003 0.00002 50 6 H 1S -0.00008 0.00015 0.00002 -0.00008 0.00002 51 2S 0.00173 0.00210 0.00049 -0.00012 0.00012 52 7 H 1S -0.00007 0.00022 -0.00022 -0.00014 0.00000 53 2S 0.00210 0.00197 0.00003 0.00042 -0.00006 54 8 C 1S 0.70538 -0.69818 -0.02872 0.01781 0.00257 55 2S 0.03549 -0.03554 -0.00166 0.00083 0.00008 56 2PX 0.00008 -0.00004 -0.00021 0.00004 -0.00006 57 2PY 0.00001 0.00005 0.00002 0.00014 -0.00001 58 2PZ -0.00004 -0.00003 -0.00003 0.00011 0.00002 59 3S -0.01100 0.01831 0.00352 -0.00215 -0.00067 60 3PX -0.00104 0.00116 0.00189 -0.00067 -0.00022 61 3PY -0.00111 -0.00208 0.00019 -0.00053 -0.00004 62 3PZ 0.00020 0.00102 0.00004 -0.00066 -0.00015 63 4XX -0.00646 0.00618 -0.00001 -0.00002 0.00004 64 4YY -0.00664 0.00604 0.00004 -0.00004 0.00001 65 4ZZ -0.00638 0.00613 0.00018 -0.00016 -0.00004 66 4XY -0.00006 0.00002 -0.00016 0.00006 0.00004 67 4XZ -0.00003 0.00006 -0.00007 0.00002 0.00003 68 4YZ 0.00012 0.00003 -0.00006 0.00000 0.00002 69 9 H 1S -0.00006 -0.00022 -0.00026 0.00001 0.00000 70 2S 0.00212 -0.00194 0.00025 -0.00034 -0.00006 71 10 H 1S -0.00008 -0.00015 -0.00002 0.00008 0.00002 72 2S 0.00175 -0.00208 0.00036 0.00036 0.00012 73 11 C 1S 0.00113 -0.00183 0.13700 -0.06678 0.69397 74 2S -0.00011 -0.00020 0.00624 -0.00312 0.03449 75 2PX 0.00011 0.00001 0.00027 -0.00016 -0.00009 76 2PY 0.00001 0.00005 -0.00008 0.00018 0.00007 77 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 78 3S 0.00036 0.00226 0.00326 -0.00219 -0.00826 79 3PX -0.00015 -0.00100 -0.00214 0.00150 0.00131 80 3PY 0.00034 -0.00138 0.00036 -0.00024 -0.00073 81 3PZ 0.00002 -0.00014 -0.00027 0.00011 0.00014 82 4XX 0.00000 -0.00005 -0.00149 0.00076 -0.00653 83 4YY 0.00001 0.00000 -0.00155 0.00074 -0.00681 84 4ZZ -0.00011 -0.00004 -0.00148 0.00069 -0.00678 85 4XY -0.00004 0.00000 0.00007 0.00002 -0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 88 12 C 1S 0.00111 0.00185 0.08193 0.12863 0.69126 89 2S -0.00011 0.00019 0.00369 0.00593 0.03435 90 2PX 0.00011 -0.00001 0.00015 0.00028 -0.00009 91 2PY -0.00001 0.00005 -0.00002 0.00019 -0.00008 92 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 93 3S 0.00038 -0.00226 0.00163 0.00357 -0.00819 94 3PX -0.00016 0.00101 -0.00104 -0.00240 0.00130 95 3PY -0.00033 -0.00138 -0.00018 -0.00040 0.00075 96 3PZ -0.00002 -0.00014 0.00017 0.00023 -0.00014 97 4XX 0.00000 0.00005 -0.00088 -0.00143 -0.00650 98 4YY 0.00001 0.00000 -0.00093 -0.00144 -0.00678 99 4ZZ -0.00011 0.00004 -0.00090 -0.00137 -0.00675 100 4XY 0.00004 0.00000 -0.00007 -0.00002 0.00006 101 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 102 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 103 13 H 1S -0.00004 0.00007 -0.00007 0.00000 -0.00032 104 2S 0.00013 0.00033 0.00060 -0.00026 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00004 -0.00031 106 2S 0.00013 -0.00033 0.00038 0.00054 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10162 -0.09271 0.01493 -0.12682 -0.01448 2 2S 0.00549 0.17663 -0.02941 0.24695 0.02806 3 2PX 0.00014 0.01123 -0.10975 0.02232 0.16967 4 2PY -0.00014 -0.05460 0.01050 -0.02039 -0.00558 5 2PZ 0.00001 -0.00629 -0.01063 -0.00576 0.03167 6 3S -0.00798 0.11313 -0.02338 0.19785 0.04086 7 3PX -0.00095 -0.00118 -0.01982 0.00002 0.04194 8 3PY 0.00295 -0.00356 0.00225 0.00033 -0.00744 9 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00254 -0.00212 11 4YY -0.00076 0.00222 -0.00017 0.00092 0.00023 12 4ZZ -0.00087 -0.00972 0.00188 -0.01193 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00133 -0.00817 14 4XZ 0.00003 0.00182 0.00155 0.00232 -0.00231 15 4YZ 0.00001 0.00156 0.00078 0.00205 -0.00182 16 2 C 1S -0.10211 -0.09271 0.01547 0.12676 0.01449 17 2S -0.00552 0.17663 -0.03046 -0.24682 -0.02807 18 2PX -0.00015 0.01115 -0.10981 -0.02182 -0.16966 19 2PY -0.00014 0.05462 -0.01076 -0.02039 -0.00585 20 2PZ 0.00001 0.00629 0.01060 -0.00580 0.03167 21 3S 0.00800 0.11312 -0.02422 -0.19775 -0.04087 22 3PX 0.00095 -0.00119 -0.01982 0.00007 -0.04193 23 3PY 0.00296 0.00356 -0.00228 0.00034 -0.00751 24 3PZ 0.00020 0.00043 0.00184 -0.00086 0.00808 25 4XX 0.00066 0.00303 0.00195 -0.00255 0.00214 26 4YY 0.00076 0.00222 -0.00021 -0.00092 -0.00026 27 4ZZ 0.00088 -0.00972 0.00193 0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 -0.00129 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 30 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 31 3 H 1S 0.00006 0.03672 -0.00667 -0.07584 -0.00979 32 2S 0.00021 0.00377 -0.00154 -0.01736 -0.00454 33 4 H 1S -0.00006 0.03672 -0.00635 0.07587 0.00979 34 2S -0.00021 0.00377 -0.00147 0.01737 0.00453 35 5 C 1S 0.00187 -0.08895 -0.11083 0.06295 -0.10246 36 2S 0.00027 0.16568 0.21481 -0.12152 0.20646 37 2PX -0.00004 0.03691 -0.02502 -0.04251 -0.01902 38 2PY 0.00000 0.01990 0.04058 0.06384 -0.09802 39 2PZ -0.00001 -0.01382 -0.01051 0.00035 0.04016 40 3S -0.00313 0.13095 0.18341 -0.10528 0.20507 41 3PX -0.00096 0.00843 -0.01147 -0.00689 -0.00972 42 3PY -0.00038 0.00475 0.00569 0.01378 -0.03515 43 3PZ 0.00051 0.00131 -0.00141 -0.00217 0.01682 44 4XX 0.00009 0.00171 -0.00512 -0.00599 0.00011 45 4YY 0.00005 0.00109 0.00326 0.00634 -0.01018 46 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 47 4XY 0.00000 -0.00029 0.00218 0.00384 0.00313 48 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 49 4YZ 0.00004 -0.00109 -0.00195 -0.00304 0.00533 50 6 H 1S 0.00007 0.04002 0.07226 -0.04008 0.09786 51 2S 0.00016 0.00579 0.01529 -0.00895 0.03809 52 7 H 1S 0.00009 0.04333 0.06709 -0.03762 0.09614 53 2S -0.00010 0.00153 0.01502 -0.00569 0.03500 54 8 C 1S -0.00186 -0.08895 -0.11110 -0.06248 0.10245 55 2S -0.00027 0.16568 0.21533 0.12060 -0.20646 56 2PX 0.00004 0.03694 -0.02478 0.04251 0.01919 57 2PY 0.00000 -0.01984 -0.04034 0.06408 -0.09800 58 2PZ -0.00001 0.01382 0.01053 0.00030 0.04015 59 3S 0.00313 0.13094 0.18386 0.10450 -0.20506 60 3PX 0.00096 0.00843 -0.01142 0.00691 0.00978 61 3PY -0.00038 -0.00473 -0.00565 0.01382 -0.03514 62 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 63 4XX -0.00009 0.00171 -0.00509 0.00600 -0.00012 64 4YY -0.00005 0.00109 0.00323 -0.00634 0.01019 65 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 66 4XY 0.00000 0.00029 -0.00218 0.00387 0.00311 67 4XZ 0.00002 0.00126 -0.00144 0.00135 0.00164 68 4YZ -0.00004 -0.00109 -0.00194 0.00305 -0.00532 69 9 H 1S -0.00009 0.04333 0.06725 0.03734 -0.09615 70 2S 0.00010 0.00153 0.01504 0.00563 -0.03500 71 10 H 1S -0.00007 0.04002 0.07243 0.03977 -0.09785 72 2S -0.00016 0.00578 0.01533 0.00888 -0.03809 73 11 C 1S -0.69342 -0.09471 0.10573 -0.07338 -0.07803 74 2S -0.03498 0.18077 -0.20659 0.14590 0.15888 75 2PX 0.00018 -0.05348 -0.00107 -0.06348 -0.00995 76 2PY 0.00030 -0.02018 0.03778 0.08546 0.09618 77 2PZ 0.00005 -0.00799 0.00639 0.00079 0.01615 78 3S 0.01716 0.11808 -0.15138 0.09281 0.11540 79 3PX -0.00370 -0.00463 -0.00863 0.01138 0.02711 80 3PY -0.00300 -0.00393 0.00717 0.02163 0.03020 81 3PZ -0.00070 -0.00060 0.00037 0.00230 0.00819 82 4XX 0.00622 0.00269 0.00133 0.00647 0.00334 83 4YY 0.00605 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0.03726 -0.06318 0.04188 0.07657 104 2S -0.00046 0.00411 -0.01426 0.00207 0.02253 105 14 H 1S -0.00030 0.03725 -0.06335 -0.04161 -0.07658 106 2S 0.00046 0.00411 -0.01427 -0.00200 -0.02253 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 0.00585 -0.05685 0.03452 0.00300 2 2S 0.21140 -0.01183 0.11853 -0.07090 -0.00597 3 2PX 0.00124 -0.00187 -0.08370 -0.03739 0.27044 4 2PY 0.07478 -0.20784 0.10824 -0.03176 -0.04612 5 2PZ 0.00628 -0.02122 0.04344 0.07502 0.05637 6 3S 0.17231 -0.02906 0.11522 -0.10357 -0.02986 7 3PX -0.00835 -0.00585 -0.03559 -0.01072 0.08445 8 3PY 0.04483 -0.06814 0.04814 -0.00745 -0.00274 9 3PZ 0.00377 -0.00618 0.01986 0.03948 0.02421 10 4XX -0.00763 -0.00299 -0.01061 0.00990 0.00255 11 4YY 0.00451 -0.00144 0.00980 -0.00515 -0.00419 12 4ZZ -0.00833 -0.00009 -0.00560 0.00069 -0.00051 13 4XY 0.00052 -0.00132 0.00225 0.00108 -0.00535 14 4XZ 0.00060 -0.00044 -0.00314 -0.00206 -0.00206 15 4YZ 0.00167 -0.00065 -0.00039 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2PZ -0.01316 0.00278 -0.03286 0.01331 0.02554 93 3S -2.09072 -0.94072 -1.05558 0.01373 2.08180 94 3PX 1.34374 0.45044 0.44025 0.82427 -0.83818 95 3PY -0.04398 0.18429 0.47874 1.51842 0.75957 96 3PZ -0.14128 -0.05008 -0.03187 0.18306 0.17174 97 4XX -0.43838 -0.12438 -0.52416 -0.62251 -0.35945 98 4YY 0.17946 -0.18187 0.26193 0.51574 0.48692 99 4ZZ 0.31680 0.24953 0.17418 0.05169 -0.32930 100 4XY -0.20491 -0.44631 -0.15909 -0.52081 0.64283 101 4XZ 0.11672 0.06692 0.11405 -0.02481 0.09500 102 4YZ 0.03544 0.15382 0.02054 0.11115 0.10138 103 13 H 1S -0.07219 -0.08623 0.15644 0.02818 -0.29325 104 2S 0.27397 -0.03603 -0.10988 -0.01449 -0.08907 105 14 H 1S 0.07199 -0.08638 0.15646 -0.02818 0.29325 106 2S -0.27397 -0.03564 -0.10997 0.01449 0.08907 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16096 4.17207 4.37330 4.38662 1 1 C 1S -0.15424 0.29760 -0.15030 -0.26765 -0.04979 2 2S 1.08281 -1.85260 0.85799 1.52956 0.18114 3 2PX 0.09435 -0.00878 -0.16067 -0.03715 -0.17083 4 2PY -0.06777 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0.02046 0.08180 0.02363 25 4XX -0.52888 -1.15422 -0.59271 -1.26194 0.25543 26 4YY -0.60116 -1.15816 -0.61158 -1.03240 0.19152 27 4ZZ -0.59610 -1.15513 -0.55057 -1.00186 0.15809 28 4XY 0.04335 -0.03137 -0.15121 -0.00872 0.14824 29 4XZ -0.00963 0.00202 -0.02216 0.02883 0.01503 30 4YZ 0.00280 -0.00712 0.03443 -0.01929 0.00300 31 3 H 1S 0.07922 0.12061 0.07726 0.08244 -0.02687 32 2S -0.12288 -0.22124 -0.09175 -0.12081 0.00695 33 4 H 1S 0.07922 -0.12056 0.07732 0.08244 0.02678 34 2S -0.12293 0.22117 -0.09185 -0.12080 -0.00683 35 5 C 1S -0.09180 -0.10205 -0.27306 0.21550 0.24984 36 2S 0.56262 0.45060 1.48957 -1.14920 -1.36293 37 2PX 0.04825 0.04795 -0.01426 0.08878 0.02100 38 2PY 0.00810 -0.06549 0.01957 -0.02428 0.06183 39 2PZ -0.00276 -0.02216 -0.01155 -0.00910 -0.02084 40 3S 0.30099 0.59269 1.05827 -1.36890 -1.65882 41 3PX -0.09422 -0.02897 -0.00734 -0.27260 0.00232 42 3PY -0.08636 0.16051 -0.09275 0.05008 -0.12197 43 3PZ -0.07182 0.04362 0.03898 -0.06537 0.01084 44 4XX -0.31956 -0.24253 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0.06753 0.04237 0.14235 105 14 H 1S 0.12890 0.05294 -0.06415 -0.03153 0.06775 106 2S -0.24047 -0.07153 0.06760 0.04222 -0.14235 106 V Eigenvalues -- 4.60241 1 1 C 1S -0.16089 2 2S 0.92112 3 2PX -0.09249 4 2PY 0.11551 5 2PZ 0.00895 6 3S 1.89193 7 3PX -0.06180 8 3PY -0.49215 9 3PZ -0.07185 10 4XX -0.91522 11 4YY -0.65584 12 4ZZ -0.57212 13 4XY 0.01848 14 4XZ -0.06603 15 4YZ 0.00209 16 2 C 1S 0.16089 17 2S -0.92105 18 2PX 0.09230 19 2PY 0.11566 20 2PZ 0.00897 21 3S -1.89188 22 3PX 0.06253 23 3PY -0.49207 24 3PZ -0.07189 25 4XX 0.91513 26 4YY 0.65585 27 4ZZ 0.57208 28 4XY 0.01895 29 4XZ -0.06601 30 4YZ -0.00218 31 3 H 1S -0.03558 32 2S 0.08996 33 4 H 1S 0.03559 34 2S -0.08998 35 5 C 1S -0.24733 36 2S 1.28136 37 2PX -0.05880 38 2PY -0.01896 39 2PZ 0.04635 40 3S 2.45923 41 3PX 0.23182 42 3PY 0.19100 43 3PZ -0.16292 44 4XX -0.99280 45 4YY -1.08145 46 4ZZ -0.87877 47 4XY 0.08136 48 4XZ 0.01534 49 4YZ 0.03351 50 6 H 1S -0.00599 51 2S -0.30359 52 7 H 1S -0.03137 53 2S -0.22430 54 8 C 1S 0.24731 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0.32475 54 8 C 1S 1.99208 55 2S 0.68029 56 2PX 0.70625 57 2PY 0.69362 58 2PZ 0.71189 59 3S 0.59794 60 3PX 0.30109 61 3PY 0.25602 62 3PZ 0.33246 63 4XX 0.00164 64 4YY -0.00285 65 4ZZ 0.00724 66 4XY 0.01051 67 4XZ 0.00562 68 4YZ 0.00492 69 9 H 1S 0.52574 70 2S 0.32475 71 10 H 1S 0.53050 72 2S 0.32997 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75981 76 2PY 0.73303 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20182 80 3PY 0.20067 81 3PZ 0.43060 82 4XX 0.01004 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01196 86 4XZ 0.00385 87 4YZ 0.00533 88 12 C 1S 1.99184 89 2S 0.70864 90 2PX 0.75975 91 2PY 0.73308 92 2PZ 0.57774 93 3S 0.50231 94 3PX 0.20193 95 3PY 0.20057 96 3PZ 0.43060 97 4XX 0.01007 98 4YY 0.00172 99 4ZZ -0.02346 100 4XY 0.01195 101 4XZ 0.00384 102 4YZ 0.00534 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934251 -0.039851 0.000278 0.361435 -0.028053 0.003799 2 C -0.039851 4.934236 0.361439 0.000278 0.371968 -0.029600 3 H 0.000278 0.361439 0.600688 0.000013 -0.051526 -0.004162 4 H 0.361435 0.000278 0.000013 0.600695 0.003777 -0.000140 5 C -0.028053 0.371968 -0.051526 0.003777 5.031042 0.364902 6 H 0.003799 -0.029600 -0.004162 -0.000140 0.364902 0.599609 7 H 0.001471 -0.041266 0.002543 0.000035 0.359884 -0.037742 8 C 0.371959 -0.028049 0.003777 -0.051528 0.372950 -0.032909 9 H -0.041260 0.001471 0.000035 0.002542 -0.036888 -0.006976 10 H -0.029603 0.003799 -0.000140 -0.004161 -0.032912 -0.000082 11 C 0.665114 -0.032213 0.005068 -0.035830 -0.027370 0.000777 12 C -0.032209 0.665112 -0.035831 0.005068 -0.035434 0.003143 13 H -0.050022 0.005827 -0.000167 -0.008026 -0.000093 0.000009 14 H 0.005827 -0.050021 -0.008025 -0.000167 0.006481 -0.000148 7 8 9 10 11 12 1 C 0.001471 0.371959 -0.041260 -0.029603 0.665114 -0.032209 2 C -0.041266 -0.028049 0.001471 0.003799 -0.032213 0.665112 3 H 0.002543 0.003777 0.000035 -0.000140 0.005068 -0.035831 4 H 0.000035 -0.051528 0.002542 -0.004161 -0.035830 0.005068 5 C 0.359884 0.372950 -0.036888 -0.032912 -0.027370 -0.035434 6 H -0.037742 -0.032909 -0.006976 -0.000082 0.000777 0.003143 7 H 0.606485 -0.036904 0.006698 -0.006981 0.003809 -0.007372 8 C -0.036904 5.031060 0.359874 0.364906 -0.035437 -0.027372 9 H 0.006698 0.359874 0.606478 -0.037747 -0.007367 0.003807 10 H -0.006981 0.364906 -0.037747 0.599614 0.003141 0.000777 11 C 0.003809 -0.035437 -0.007367 0.003141 4.826534 0.435981 12 C -0.007372 -0.027372 0.003807 0.000777 0.435981 4.826545 13 H 0.000007 0.006482 -0.000178 -0.000148 0.361585 -0.047881 14 H -0.000178 -0.000093 0.000007 0.000009 -0.047882 0.361584 13 14 1 C -0.050022 0.005827 2 C 0.005827 -0.050021 3 H -0.000167 -0.008025 4 H -0.008026 -0.000167 5 C -0.000093 0.006481 6 H 0.000009 -0.000148 7 H 0.000007 -0.000178 8 C 0.006482 -0.000093 9 H -0.000178 0.000007 10 H -0.000148 0.000009 11 C 0.361585 -0.047882 12 C -0.047881 0.361584 13 H 0.614980 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.123137 2 C -0.123130 3 H 0.126012 4 H 0.126009 5 C -0.298727 6 H 0.139521 7 H 0.149509 8 C -0.298716 9 H 0.149504 10 H 0.139527 11 C -0.115912 12 C -0.115918 13 H 0.122729 14 H 0.122729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002872 2 C 0.002882 5 C -0.009698 8 C -0.009684 11 C 0.006817 12 C 0.006811 APT charges: 1 1 C -0.029404 2 C -0.029425 3 H -0.002461 4 H -0.002474 5 C 0.103929 6 H -0.031005 7 H -0.043322 8 C 0.103919 9 H -0.043321 10 H -0.031001 11 C 0.000919 12 C 0.000937 13 H 0.001356 14 H 0.001354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031878 2 C -0.031887 5 C 0.029602 8 C 0.029596 11 C 0.002275 12 C 0.002291 Electronic spatial extent (au): = 508.2406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= -0.0002 Z= -0.0001 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2386 YY= -34.5692 ZZ= -38.5577 XY= 0.0003 XZ= -0.0004 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7692 XY= 0.0003 XZ= -0.0004 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8047 YYY= -0.0005 ZZZ= -0.0001 XYY= -0.2160 XXY= 0.0036 XXZ= -0.0013 XZZ= -2.6592 YZZ= -0.0020 YYZ= -0.0004 XYZ= 0.6676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8884 YYYY= -295.4416 ZZZZ= -60.8322 XXXY= 0.0030 XXXZ= -0.0079 YYYX= -0.0054 YYYZ= 4.1364 ZZZX= 0.0015 ZZZY= -1.8241 XXYY= -102.0992 XXZZ= -65.2251 YYZZ= -67.0425 XXYZ= 2.9994 YYXZ= 0.0013 ZZXY= 0.0015 N-N= 2.185612345967D+02 E-N=-9.769119594081D+02 KE= 2.310703522559D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184918 15.882061 2 O -10.184715 15.887379 3 O -10.181283 15.879038 4 O -10.181278 15.879174 5 O -10.178743 15.878826 6 O -10.178427 15.886178 7 O -0.830316 1.419630 8 O -0.734819 1.480511 9 O -0.734331 1.570674 10 O -0.612571 1.422411 11 O -0.582385 1.404183 12 O -0.500403 0.933233 13 O -0.482854 1.204784 14 O -0.437427 1.017488 15 O -0.414271 1.375244 16 O -0.409562 1.201261 17 O -0.385827 1.195952 18 O -0.364721 1.090241 19 O -0.328120 1.372541 20 O -0.313202 1.333357 21 O -0.299445 1.035179 22 O -0.205544 1.185831 23 V -0.017102 1.275048 24 V 0.087417 1.264772 25 V 0.097602 0.948797 26 V 0.139798 0.930365 27 V 0.141215 1.058654 28 V 0.153440 0.988463 29 V 0.168558 1.270688 30 V 0.173893 1.208487 31 V 0.194521 1.184217 32 V 0.212149 1.077886 33 V 0.234547 1.426797 34 V 0.256376 1.641192 35 V 0.269873 1.467289 36 V 0.342132 1.413687 37 V 0.408885 1.816860 38 V 0.482366 1.628550 39 V 0.487832 1.517302 40 V 0.530978 1.953123 41 V 0.552176 1.763331 42 V 0.582331 1.938957 43 V 0.586187 2.105750 44 V 0.601589 2.225720 45 V 0.608769 2.045125 46 V 0.637389 2.140956 47 V 0.643081 2.561476 48 V 0.648334 1.998543 49 V 0.661961 2.269083 50 V 0.724544 2.229258 51 V 0.734611 2.176100 52 V 0.765701 2.541420 53 V 0.833980 2.578670 54 V 0.850221 2.671814 55 V 0.851676 2.756117 56 V 0.865268 2.638448 57 V 0.876680 2.647937 58 V 0.909489 2.725668 59 V 0.912479 2.524934 60 V 0.943356 2.608234 61 V 0.952769 2.654435 62 V 0.964984 2.506209 63 V 1.063326 2.192671 64 V 1.066507 2.232308 65 V 1.086380 2.133909 66 V 1.166679 2.259572 67 V 1.250754 2.325904 68 V 1.345373 2.443774 69 V 1.385940 2.442038 70 V 1.410990 2.481285 71 V 1.508582 2.637376 72 V 1.517436 2.712557 73 V 1.578976 2.734055 74 V 1.598492 2.740593 75 V 1.703682 2.741682 76 V 1.727588 3.076548 77 V 1.852877 3.098438 78 V 1.861007 3.120677 79 V 1.902106 3.181721 80 V 1.933552 3.448157 81 V 1.943606 3.337632 82 V 2.007160 3.402471 83 V 2.036407 3.319225 84 V 2.054958 3.426311 85 V 2.181425 3.483715 86 V 2.187765 3.600057 87 V 2.226549 3.577733 88 V 2.238298 3.487756 89 V 2.327940 3.649378 90 V 2.383350 3.765002 91 V 2.389495 3.743311 92 V 2.520273 3.898872 93 V 2.530307 4.099560 94 V 2.559971 3.895570 95 V 2.609139 4.085038 96 V 2.679329 4.302205 97 V 2.691858 4.552057 98 V 2.744469 4.443235 99 V 2.945956 4.824689 100 V 3.174890 4.902417 101 V 4.099214 10.157290 102 V 4.160965 10.201525 103 V 4.172069 10.226331 104 V 4.373304 10.217931 105 V 4.386619 10.231120 106 V 4.602406 10.324122 Total kinetic energy from orbitals= 2.310703522559D+02 Exact polarizability: 69.200 0.000 69.201 -0.001 1.586 34.742 Approx polarizability: 104.990 -0.001 105.298 0.000 2.449 51.102 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 --- -12.5973 -8.1366 -5.0587 -0.0010 -0.0009 -0.0007 Low frequencies --- 189.1735 300.9822 480.9257 Diagonal vibrational polarizability: 0.9950191 1.1420268 3.9890873 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 -- 189.1734 300.9818 480.9257 Red. masses -- 1.7771 2.2136 2.7299 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7630 5.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 2 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 3 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 4 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 5 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 6 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 7 1 0.29 0.29 0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 8 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 9 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 10 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 11 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 12 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 13 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 14 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 4 5 6 A A A Frequencies -- 519.3685 572.5803 674.7377 Red. masses -- 2.1597 5.4060 1.2805 Frc consts -- 0.3432 1.0442 0.3435 IR Inten -- 0.2284 0.1700 51.8323 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 2 6 0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 3 1 0.01 0.01 -0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 4 1 0.01 -0.02 0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 5 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 6 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 -0.13 -0.01 0.16 7 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 0.19 -0.02 0.03 8 6 -0.01 0.02 -0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 9 1 -0.31 0.07 0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 10 1 0.13 0.05 0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 11 6 0.00 -0.02 0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 12 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 13 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 14 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 7 8 9 A A A Frequencies -- 765.2337 781.6763 858.7783 Red. masses -- 1.6611 1.4977 3.3430 Frc consts -- 0.5731 0.5392 1.4526 IR Inten -- 8.0451 0.7948 0.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 2 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 3 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 4 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 6 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 7 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 8 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 9 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 10 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 11 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 12 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 13 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 14 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.05 -0.05 10 11 12 A A A Frequencies -- 938.1869 971.2234 972.5723 Red. masses -- 2.2689 2.7568 1.3134 Frc consts -- 1.1766 1.5321 0.7320 IR Inten -- 5.3728 0.6528 2.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 2 6 -0.08 0.14 0.03 -0.05 -0.09 -0.01 0.01 0.03 0.07 3 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 4 1 0.23 0.15 0.05 -0.42 0.11 -0.10 0.06 0.09 -0.43 5 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 6 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.02 -0.08 0.05 7 1 0.13 -0.16 -0.03 -0.05 0.11 -0.04 -0.02 0.08 0.01 8 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 9 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 10 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 11 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 12 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 13 1 0.18 -0.24 -0.08 0.04 0.39 0.05 -0.07 -0.11 0.51 14 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.06 0.07 -0.12 0.51 13 14 15 A A A Frequencies -- 989.2778 1012.6119 1053.4293 Red. masses -- 1.2516 3.2653 1.9996 Frc consts -- 0.7217 1.9727 1.3074 IR Inten -- 0.0433 2.6492 1.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 2 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 3 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 4 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 6 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 7 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 8 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 9 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 10 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 11 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 12 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 13 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 14 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 16 17 18 A A A Frequencies -- 1078.0510 1182.5714 1201.1707 Red. masses -- 1.7037 1.0322 1.1379 Frc consts -- 1.1666 0.8505 0.9673 IR Inten -- 2.0292 0.0086 4.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 2 6 0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 3 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 4 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 5 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 6 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 7 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.47 0.00 8 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 9 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 10 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 11 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 14 1 0.15 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4630 1280.9154 1369.8291 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9322 5.0334 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 2 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 3 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 4 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 7 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 8 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 9 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 11 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 12 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 13 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 14 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 22 23 24 A A A Frequencies -- 1379.4034 1418.5140 1456.0495 Red. masses -- 1.5662 1.5850 1.6794 Frc consts -- 1.7559 1.8791 2.0978 IR Inten -- 2.7513 1.4579 0.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 2 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 3 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 0.49 0.05 -0.06 4 1 0.13 0.02 0.02 -0.30 0.06 -0.03 0.49 -0.05 0.06 5 6 -0.05 0.14 0.03 0.10 -0.06 0.00 0.01 0.00 0.00 6 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 0.08 -0.04 -0.06 7 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 0.10 0.01 0.00 8 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 0.01 0.00 0.00 9 1 0.26 0.59 -0.05 0.12 0.13 -0.03 0.10 -0.01 0.00 10 1 0.12 0.10 0.00 0.16 0.36 -0.03 0.08 0.04 0.06 11 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.14 0.02 12 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.14 -0.02 13 1 -0.06 0.08 0.02 -0.22 0.38 0.03 0.28 -0.35 -0.03 14 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 0.28 0.35 0.03 25 26 27 A A A Frequencies -- 1499.0529 1510.5908 1659.4882 Red. masses -- 1.0805 1.1067 7.0653 Frc consts -- 1.4306 1.4879 11.4639 IR Inten -- 1.7459 2.1597 1.6150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 3 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 4 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 5 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 6 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 7 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 8 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 9 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 10 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 11 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 12 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 13 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 14 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 28 29 30 A A A Frequencies -- 1724.3155 2979.9441 2991.1002 Red. masses -- 5.3621 1.0749 1.0699 Frc consts -- 9.3933 5.6238 5.6399 IR Inten -- 0.5246 14.8609 63.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 6 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 7 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 8 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 9 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 10 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 11 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6869 3076.0125 3166.1271 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0543 6.4003 IR Inten -- 25.3711 41.9925 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 4 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 5 6 0.04 0.03 0.04 -0.05 -0.03 -0.03 0.00 0.00 0.00 6 1 -0.51 -0.33 -0.28 0.55 0.35 0.30 0.02 0.01 0.01 7 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 8 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 9 1 -0.03 0.01 -0.16 -0.02 0.01 -0.04 0.00 0.00 0.00 10 1 0.54 -0.34 -0.29 0.52 -0.34 -0.29 -0.02 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 34 35 36 A A A Frequencies -- 3173.2195 3187.7041 3197.0643 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3446 58.2570 23.5240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 3 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 4 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 -0.40 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 11 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 0.05 0.02 0.01 12 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 0.05 -0.02 -0.01 13 1 0.35 0.19 0.06 0.38 0.19 0.07 -0.50 -0.27 -0.09 14 1 0.36 -0.19 -0.06 -0.37 0.19 0.07 -0.50 0.27 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03373 358.00349 674.91869 X 0.99999 0.00468 0.00000 Y -0.00468 0.99999 0.00110 Z 0.00001 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05482 5.04113 2.67401 Zero-point vibrational energy 322399.8 (Joules/Mol) 77.05539 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.18 433.05 691.94 747.25 823.81 (Kelvin) 970.80 1101.00 1124.66 1235.59 1349.84 1397.37 1399.31 1423.35 1456.92 1515.65 1551.07 1701.45 1728.21 1745.90 1842.95 1970.88 1984.65 2040.92 2094.93 2156.80 2173.40 2387.63 2480.90 4287.47 4303.52 4425.22 4425.69 4555.35 4565.55 4586.39 4599.86 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327973D-43 -43.484162 -100.125984 Total V=0 0.994867D+13 12.997765 29.928460 Vib (Bot) 0.110782D-55 -55.955532 -128.842375 Vib (Bot) 1 0.105829D+01 0.024605 0.056655 Vib (Bot) 2 0.631505D+00 -0.199623 -0.459649 Vib (Bot) 3 0.347484D+00 -0.459066 -1.057038 Vib (Bot) 4 0.310969D+00 -0.507283 -1.168063 Vib (Bot) 5 0.268107D+00 -0.571691 -1.316368 Vib (V=0) 0.336043D+01 0.526395 1.212069 Vib (V=0) 1 0.167046D+01 0.222836 0.513099 Vib (V=0) 2 0.130548D+01 0.115770 0.266571 Vib (V=0) 3 0.110889D+01 0.044888 0.103358 Vib (V=0) 4 0.108881D+01 0.036954 0.085089 Vib (V=0) 5 0.106735D+01 0.028305 0.065175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021770 11.563054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011009 0.000005539 -0.000003016 2 6 -0.000000413 0.000005315 0.000004952 3 1 -0.000003587 -0.000003448 0.000003060 4 1 -0.000000379 -0.000000884 -0.000000097 5 6 -0.000005857 -0.000010019 -0.000008868 6 1 0.000004348 -0.000001626 0.000001432 7 1 -0.000000220 -0.000001582 0.000000592 8 6 -0.000007786 0.000011528 -0.000000431 9 1 0.000001887 -0.000007830 0.000002541 10 1 0.000000435 0.000004285 0.000002812 11 6 -0.000003015 0.000008179 -0.000004868 12 6 0.000004356 -0.000007895 -0.000000345 13 1 0.000001371 -0.000002335 0.000001865 14 1 -0.000002148 0.000000775 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011528 RMS 0.000004824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011243 RMS 0.000002596 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18102 Eigenvalues --- 0.18336 0.20184 0.25972 0.27278 0.28424 Eigenvalues --- 0.31775 0.31911 0.32924 0.33642 0.33922 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56513 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 68.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021385 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R3 2.53853 0.00000 0.00000 -0.00002 -0.00002 2.53851 R4 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R5 2.85778 0.00000 0.00000 0.00001 0.00001 2.85779 R6 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R7 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R8 2.08558 0.00000 0.00000 0.00000 0.00000 2.08557 R9 2.90948 0.00001 0.00000 0.00007 0.00007 2.90955 R10 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.77262 0.00001 0.00000 0.00002 0.00002 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05557 A1 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 A2 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A3 2.10148 0.00000 0.00000 0.00003 0.00003 2.10151 A4 2.07117 0.00000 0.00000 -0.00006 -0.00006 2.07111 A5 2.10851 0.00000 0.00000 -0.00002 -0.00002 2.10848 A6 2.10143 0.00000 0.00000 0.00008 0.00008 2.10151 A7 1.93497 0.00000 0.00000 -0.00007 -0.00007 1.93489 A8 1.89247 0.00000 0.00000 -0.00001 -0.00001 1.89247 A9 1.95313 0.00000 0.00000 0.00004 0.00004 1.95317 A10 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 A11 1.91894 0.00000 0.00000 -0.00004 -0.00004 1.91889 A12 1.91165 0.00000 0.00000 0.00008 0.00008 1.91174 A13 1.95306 0.00000 0.00000 0.00011 0.00011 1.95317 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93493 0.00000 0.00000 -0.00004 -0.00004 1.93489 A16 1.91184 -0.00001 0.00000 -0.00010 -0.00010 1.91174 A17 1.91886 0.00000 0.00000 0.00004 0.00004 1.91889 A18 1.84948 0.00000 0.00000 0.00003 0.00003 1.84951 A19 2.10687 0.00000 0.00000 0.00002 0.00002 2.10689 A20 2.10706 0.00000 0.00000 0.00003 0.00003 2.10709 A21 2.06907 0.00000 0.00000 -0.00004 -0.00004 2.06903 A22 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10709 0.00000 0.00000 -0.00001 -0.00001 2.10709 A24 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06903 D1 -2.68545 0.00000 0.00000 -0.00010 -0.00010 -2.68555 D2 1.48712 0.00000 0.00000 -0.00001 -0.00001 1.48711 D3 -0.53631 0.00000 0.00000 -0.00001 -0.00001 -0.53632 D4 0.52508 0.00000 0.00000 -0.00022 -0.00022 0.52486 D5 -1.58553 0.00000 0.00000 -0.00013 -0.00013 -1.58566 D6 2.67422 0.00000 0.00000 -0.00012 -0.00012 2.67409 D7 -3.10489 0.00000 0.00000 -0.00015 -0.00015 -3.10504 D8 0.01606 0.00000 0.00000 -0.00006 -0.00006 0.01601 D9 -0.03372 0.00000 0.00000 -0.00004 -0.00004 -0.03376 D10 3.08723 0.00000 0.00000 0.00006 0.00006 3.08729 D11 -0.53584 0.00000 0.00000 -0.00047 -0.00047 -0.53632 D12 1.48763 0.00000 0.00000 -0.00052 -0.00052 1.48711 D13 -2.68515 0.00000 0.00000 -0.00039 -0.00039 -2.68555 D14 2.67455 0.00000 0.00000 -0.00045 -0.00045 2.67410 D15 -1.58516 0.00000 0.00000 -0.00049 -0.00049 -1.58565 D16 0.52524 0.00000 0.00000 -0.00037 -0.00037 0.52487 D17 -3.10517 0.00000 0.00000 0.00012 0.00012 -3.10505 D18 0.01597 0.00000 0.00000 0.00004 0.00004 0.01601 D19 -0.03386 0.00000 0.00000 0.00010 0.00010 -0.03377 D20 3.08728 0.00000 0.00000 0.00001 0.00001 3.08729 D21 -0.73690 0.00000 0.00000 0.00041 0.00041 -0.73648 D22 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D23 -2.89510 0.00000 0.00000 0.00036 0.00036 -2.89474 D24 -2.89525 0.00000 0.00000 0.00051 0.00051 -2.89474 D25 -0.79589 0.00000 0.00000 0.00047 0.00047 -0.79542 D26 1.22973 0.00000 0.00000 0.00046 0.00046 1.23019 D27 1.36235 0.00000 0.00000 0.00049 0.00049 1.36283 D28 -2.82147 0.00000 0.00000 0.00044 0.00044 -2.82103 D29 -0.79586 0.00000 0.00000 0.00044 0.00044 -0.79542 D30 -0.24076 0.00000 0.00000 0.00011 0.00011 -0.24065 D31 2.92085 0.00000 0.00000 0.00020 0.00020 2.92104 D32 2.92103 0.00000 0.00000 0.00002 0.00002 2.92104 D33 -0.20055 0.00000 0.00000 0.00010 0.00010 -0.20045 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.333891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3433 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3433 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5396 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1036 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4672 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(4,1,8) 118.6672 -DE/DX = 0.0 ! ! A2 A(4,1,11) 120.8069 -DE/DX = 0.0 ! ! A3 A(8,1,11) 120.4059 -DE/DX = 0.0 ! ! A4 A(3,2,5) 118.6691 -DE/DX = 0.0 ! ! A5 A(3,2,12) 120.8086 -DE/DX = 0.0 ! ! A6 A(5,2,12) 120.4028 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8654 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.4307 -DE/DX = 0.0 ! ! A9 A(2,5,8) 111.9061 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9692 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9469 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5296 -DE/DX = 0.0 ! ! A13 A(1,8,5) 111.9021 -DE/DX = 0.0 ! ! A14 A(1,8,9) 108.4323 -DE/DX = 0.0 ! ! A15 A(1,8,10) 110.8633 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.5406 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.9424 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9676 -DE/DX = 0.0 ! ! A19 A(1,11,12) 120.715 -DE/DX = 0.0 ! ! A20 A(1,11,13) 120.7258 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.549 -DE/DX = 0.0 ! ! A22 A(2,12,11) 120.715 -DE/DX = 0.0 ! ! A23 A(2,12,14) 120.7276 -DE/DX = 0.0 ! ! A24 A(11,12,14) 118.5473 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) -153.8648 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 85.2058 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -30.7285 -DE/DX = 0.0 ! ! D4 D(11,1,8,5) 30.085 -DE/DX = 0.0 ! ! D5 D(11,1,8,9) -90.8443 -DE/DX = 0.0 ! ! D6 D(11,1,8,10) 153.2214 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -177.897 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 0.9203 -DE/DX = 0.0 ! ! D9 D(8,1,11,12) -1.9323 -DE/DX = 0.0 ! ! D10 D(8,1,11,13) 176.8851 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -30.7014 -DE/DX = 0.0 ! ! D12 D(3,2,5,7) 85.235 -DE/DX = 0.0 ! ! D13 D(3,2,5,8) -153.8479 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) 153.2405 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) -90.8231 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 30.094 -DE/DX = 0.0 ! ! D17 D(3,2,12,11) -177.9131 -DE/DX = 0.0 ! ! D18 D(3,2,12,14) 0.915 -DE/DX = 0.0 ! ! D19 D(5,2,12,11) -1.9402 -DE/DX = 0.0 ! ! D20 D(5,2,12,14) 176.8879 -DE/DX = 0.0 ! ! D21 D(2,5,8,1) -42.2212 -DE/DX = 0.0 ! ! D22 D(2,5,8,9) 78.0635 -DE/DX = 0.0 ! ! D23 D(2,5,8,10) -165.8771 -DE/DX = 0.0 ! ! D24 D(6,5,8,1) -165.8858 -DE/DX = 0.0 ! ! D25 D(6,5,8,9) -45.601 -DE/DX = 0.0 ! ! D26 D(6,5,8,10) 70.4583 -DE/DX = 0.0 ! ! D27 D(7,5,8,1) 78.0567 -DE/DX = 0.0 ! ! D28 D(7,5,8,9) -161.6585 -DE/DX = 0.0 ! ! D29 D(7,5,8,10) -45.5991 -DE/DX = 0.0 ! ! D30 D(1,11,12,2) -13.7947 -DE/DX = 0.0 ! ! D31 D(1,11,12,14) 167.3521 -DE/DX = 0.0 ! ! D32 D(13,11,12,2) 167.3626 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:35:11 2017.