Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7136. 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-Oct-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exer cise 1\opt_reactants_wiki.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=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; 1/14=-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; 1/14=-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 0.03096 -0.01548 0. H 0.49586 -0.97978 -0.13979 H -0.52126 0.06464 0.92725 C -1.56242 2.34462 0.05332 H -1.60831 1.83227 1.01383 H -2.19703 3.22512 0.01296 C 0.32395 1.05097 -0.79058 C -0.45497 2.248 -0.7535 H 1.07404 0.96766 -1.57875 H -0.25252 3.00618 -1.50814 C -2.79073 0.97013 -0.72258 H -2.92162 1.541 -1.63947 H -3.53551 1.19303 0.03836 C -2.17437 -0.25099 -0.75315 H -2.28174 -0.97346 0.04093 H -1.69562 -0.63172 -1.6429 Add virtual bond connecting atoms C11 and C4 Dist= 3.78D+00. The following ModRedundant input section has been read: B 4 11 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0796 estimate D2E/DX2 ! ! R2 R(1,3) 1.0822 estimate D2E/DX2 ! ! R3 R(1,7) 1.3595 estimate D2E/DX2 ! ! R4 R(1,14) 2.3423 Frozen ! ! R5 R(4,5) 1.0896 estimate D2E/DX2 ! ! R6 R(4,6) 1.0861 estimate D2E/DX2 ! ! R7 R(4,8) 1.3736 estimate D2E/DX2 ! ! R8 R(4,11) 2.0 Frozen ! ! R9 R(7,8) 1.4286 estimate D2E/DX2 ! ! R10 R(7,9) 1.0912 estimate D2E/DX2 ! ! R11 R(8,10) 1.0887 estimate D2E/DX2 ! ! R12 R(11,12) 1.088 estimate D2E/DX2 ! ! R13 R(11,13) 1.0878 estimate D2E/DX2 ! ! R14 R(11,14) 1.3682 estimate D2E/DX2 ! ! R15 R(14,15) 1.0789 estimate D2E/DX2 ! ! R16 R(14,16) 1.0797 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3786 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.1794 estimate D2E/DX2 ! ! A3 A(3,1,7) 123.3781 estimate D2E/DX2 ! ! A4 A(5,4,6) 112.9141 estimate D2E/DX2 ! ! A5 A(5,4,8) 121.2441 estimate D2E/DX2 ! ! A6 A(5,4,11) 89.597 estimate D2E/DX2 ! ! A7 A(6,4,8) 120.4167 estimate D2E/DX2 ! ! A8 A(6,4,11) 100.5959 estimate D2E/DX2 ! ! A9 A(8,4,11) 102.6473 estimate D2E/DX2 ! ! A10 A(1,7,8) 121.6473 estimate D2E/DX2 ! ! A11 A(1,7,9) 120.549 estimate D2E/DX2 ! ! A12 A(8,7,9) 117.2256 estimate D2E/DX2 ! ! A13 A(4,8,7) 120.9151 estimate D2E/DX2 ! ! A14 A(4,8,10) 120.5364 estimate D2E/DX2 ! ! A15 A(7,8,10) 117.6533 estimate D2E/DX2 ! ! A16 A(4,11,12) 92.3054 estimate D2E/DX2 ! ! A17 A(4,11,13) 90.4748 estimate D2E/DX2 ! ! A18 A(4,11,14) 110.2041 estimate D2E/DX2 ! ! A19 A(12,11,13) 113.5538 estimate D2E/DX2 ! ! A20 A(12,11,14) 120.2431 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.4592 estimate D2E/DX2 ! ! A22 A(11,14,15) 122.4367 estimate D2E/DX2 ! ! A23 A(11,14,16) 122.2001 estimate D2E/DX2 ! ! A24 A(15,14,16) 114.4876 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 168.9283 estimate D2E/DX2 ! ! D2 D(2,1,7,9) -2.1107 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -23.6547 estimate D2E/DX2 ! ! D4 D(3,1,7,9) 165.3063 estimate D2E/DX2 ! ! D5 D(5,4,8,7) 33.0767 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -158.0064 estimate D2E/DX2 ! ! D7 D(6,4,8,7) -174.7639 estimate D2E/DX2 ! ! D8 D(6,4,8,10) -5.8471 estimate D2E/DX2 ! ! D9 D(11,4,8,7) -64.2601 estimate D2E/DX2 ! ! D10 D(11,4,8,10) 104.6567 estimate D2E/DX2 ! ! D11 D(5,4,11,12) 170.2907 estimate D2E/DX2 ! ! D12 D(5,4,11,13) 56.695 estimate D2E/DX2 ! ! D13 D(5,4,11,14) -66.2088 estimate D2E/DX2 ! ! D14 D(6,4,11,12) 57.0373 estimate D2E/DX2 ! ! D15 D(6,4,11,13) -56.5584 estimate D2E/DX2 ! ! D16 D(6,4,11,14) -179.4622 estimate D2E/DX2 ! ! D17 D(8,4,11,12) -67.7026 estimate D2E/DX2 ! ! D18 D(8,4,11,13) 178.7016 estimate D2E/DX2 ! ! D19 D(8,4,11,14) 55.7978 estimate D2E/DX2 ! ! D20 D(1,7,8,4) -2.3598 estimate D2E/DX2 ! ! D21 D(1,7,8,10) -171.5865 estimate D2E/DX2 ! ! D22 D(9,7,8,4) 168.9637 estimate D2E/DX2 ! ! D23 D(9,7,8,10) -0.263 estimate D2E/DX2 ! ! D24 D(4,11,14,15) 93.6584 estimate D2E/DX2 ! ! D25 D(4,11,14,16) -97.647 estimate D2E/DX2 ! ! D26 D(12,11,14,15) -161.0238 estimate D2E/DX2 ! ! D27 D(12,11,14,16) 7.6708 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -9.4424 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 159.2522 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030960 -0.015480 0.000000 2 1 0 0.495862 -0.979776 -0.139786 3 1 0 -0.521257 0.064644 0.927255 4 6 0 -1.562418 2.344619 0.053316 5 1 0 -1.608312 1.832273 1.013829 6 1 0 -2.197026 3.225116 0.012959 7 6 0 0.323948 1.050973 -0.790581 8 6 0 -0.454970 2.248004 -0.753495 9 1 0 1.074042 0.967660 -1.578751 10 1 0 -0.252517 3.006181 -1.508142 11 6 0 -2.790729 0.970126 -0.722583 12 1 0 -2.921625 1.541002 -1.639475 13 1 0 -3.535508 1.193025 0.038360 14 6 0 -2.174371 -0.250985 -0.753154 15 1 0 -2.281736 -0.973459 0.040935 16 1 0 -1.695618 -0.631723 -1.642899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079602 0.000000 3 H 1.082204 1.806632 0.000000 4 C 2.848116 3.914768 2.654444 0.000000 5 H 2.670066 3.696754 2.076944 1.089582 0.000000 6 H 3.932627 4.995607 3.692252 1.086108 1.813377 7 C 1.359478 2.139399 2.153643 2.438044 2.756801 8 C 2.434593 3.420422 2.756153 1.373580 2.150922 9 H 2.132379 2.489461 3.104913 3.392725 3.829367 10 H 3.388995 4.280225 3.828319 2.142815 3.094605 11 C 3.074975 3.865676 2.948282 2.000000 2.270800 12 H 3.718638 4.503622 3.811758 2.314905 2.974836 13 H 3.765852 4.583093 3.339025 2.284617 2.252611 14 C 2.342261 2.835049 2.378273 2.786044 2.789734 15 H 2.503589 2.783478 2.227668 3.395175 3.045021 16 H 2.461696 2.680126 2.910282 3.428338 3.624514 6 7 8 9 10 6 H 0.000000 7 C 3.424600 0.000000 8 C 2.139383 1.428626 0.000000 9 H 4.281301 1.091235 2.158288 0.000000 10 H 2.478466 2.161029 1.088720 2.433170 0.000000 11 C 2.445095 3.116468 2.662649 3.958470 3.347409 12 H 2.468162 3.390352 2.714626 4.037048 3.047644 13 H 2.433428 3.950027 3.351078 4.890172 4.056751 14 C 3.559596 2.817462 3.033362 3.566355 3.856509 15 H 4.199523 3.402841 3.787613 4.201496 4.728097 16 H 4.227113 2.763432 3.259306 3.198931 3.915999 11 12 13 14 15 11 C 0.000000 12 H 1.087991 0.000000 13 H 1.087848 1.820184 0.000000 14 C 1.368190 2.134285 2.136435 0.000000 15 H 2.149315 3.091238 2.503119 1.078922 0.000000 16 H 2.147596 2.494763 3.088937 1.079727 1.815382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187681 -1.044360 0.484233 2 1 0 1.652584 -2.008656 0.344447 3 1 0 0.635464 -0.964237 1.411488 4 6 0 -0.405697 1.315739 0.537549 5 1 0 -0.451591 0.803393 1.498061 6 1 0 -1.040305 2.196236 0.497192 7 6 0 1.480669 0.022093 -0.306349 8 6 0 0.701751 1.219124 -0.269263 9 1 0 2.230763 -0.061220 -1.094519 10 1 0 0.904204 1.977301 -1.023910 11 6 0 -1.634008 -0.058754 -0.238351 12 1 0 -1.764903 0.512122 -1.155242 13 1 0 -2.378786 0.164145 0.522592 14 6 0 -1.017649 -1.279865 -0.268921 15 1 0 -1.125014 -2.002339 0.525167 16 1 0 -0.538897 -1.660604 -1.158666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926312 3.6996633 2.4147996 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.244391874308 -1.973554344049 0.915067063934 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 2.244391874308 -1.973554344049 0.915067063934 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 2.244391874308 -1.973554344049 0.915067063934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.244391874308 -1.973554344049 0.915067063934 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.122930499763 -3.795809224971 0.650910694894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.122930499763 -3.795809224971 0.650910694894 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.200853167756 -1.822142926180 2.667324937002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 1.200853167756 -1.822142926180 2.667324937002 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.766656122300 2.486386703848 1.015820533914 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 C4 Shell 10 SP 3 bf 21 - 24 -0.766656122300 2.486386703848 1.015820533914 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 C4 Shell 11 SP 1 bf 25 - 28 -0.766656122300 2.486386703848 1.015820533914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.766656122300 2.486386703848 1.015820533914 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.853383518353 1.518192039448 2.830925482518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.853383518353 1.518192039448 2.830925482518 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -1.965890702657 4.150284916736 0.939556251657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -1.965890702657 4.150284916736 0.939556251657 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.798058808667 0.041749021092 -0.578914889874 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 C7 Shell 18 SP 3 bf 40 - 43 2.798058808667 0.041749021092 -0.578914889874 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 C7 Shell 19 SP 1 bf 44 - 47 2.798058808667 0.041749021092 -0.578914889874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.798058808667 0.041749021092 -0.578914889874 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 1.326117568192 2.303810864692 -0.508832771072 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 1.326117568192 2.303810864692 -0.508832771072 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 1.326117568192 2.303810864692 -0.508832771072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 1.326117568192 2.303810864692 -0.508832771072 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.215531117761 -0.115689754853 -2.068340336031 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 4.215531117761 -0.115689754853 -2.068340336031 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.708697729833 3.736558037395 -1.934908909178 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 1.708697729833 3.736558037395 -1.934908909178 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -3.087827241703 -0.111029784331 -0.450417708030 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 -3.087827241703 -0.111029784331 -0.450417708030 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 -3.087827241703 -0.111029784331 -0.450417708030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -3.087827241703 -0.111029784331 -0.450417708030 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.335184074857 0.967770702686 -2.183091631087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.335184074857 0.967770702686 -2.183091631087 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -4.495254502972 0.310189418510 0.987556296987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -4.495254502972 0.310189418510 0.987556296987 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -1.923078709879 -2.418594966285 -0.508187769748 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 C14 Shell 38 SP 3 bf 93 - 96 -1.923078709879 -2.418594966285 -0.508187769748 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 C14 Shell 39 SP 1 bf 97 - 100 -1.923078709879 -2.418594966285 -0.508187769748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -1.923078709879 -2.418594966285 -0.508187769748 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.125968857381 -3.783872264681 0.992422398471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.125968857381 -3.783872264681 0.992422398471 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -1.018367922596 -3.138085913896 -2.189561939982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -1.018367922596 -3.138085913896 -2.189561939982 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6192917473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.535053732 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0094 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18748 -10.18169 -10.18122 -10.17499 -10.17363 Alpha occ. eigenvalues -- -10.16981 -0.80708 -0.74401 -0.71582 -0.61667 Alpha occ. eigenvalues -- -0.57972 -0.51656 -0.48684 -0.46443 -0.42247 Alpha occ. eigenvalues -- -0.41249 -0.39728 -0.36770 -0.34789 -0.34030 Alpha occ. eigenvalues -- -0.33469 -0.23809 -0.19846 Alpha virt. eigenvalues -- -0.01208 0.03706 0.09450 0.10822 0.13854 Alpha virt. eigenvalues -- 0.14131 0.14430 0.15774 0.17312 0.20252 Alpha virt. eigenvalues -- 0.20507 0.23646 0.25024 0.30231 0.33379 Alpha virt. eigenvalues -- 0.36263 0.43626 0.47163 0.50647 0.51952 Alpha virt. eigenvalues -- 0.56351 0.56811 0.57689 0.61222 0.63186 Alpha virt. eigenvalues -- 0.64444 0.65095 0.67962 0.69785 0.72566 Alpha virt. eigenvalues -- 0.78394 0.82723 0.85462 0.85950 0.86949 Alpha virt. eigenvalues -- 0.87592 0.88725 0.89858 0.93607 0.96058 Alpha virt. eigenvalues -- 0.97445 0.99357 1.03132 1.07449 1.09875 Alpha virt. eigenvalues -- 1.12097 1.19698 1.25684 1.27879 1.39150 Alpha virt. eigenvalues -- 1.43885 1.50172 1.57079 1.62594 1.64425 Alpha virt. eigenvalues -- 1.67930 1.76498 1.79988 1.88922 1.93182 Alpha virt. eigenvalues -- 1.93806 1.97404 2.00446 2.05523 2.10073 Alpha virt. eigenvalues -- 2.12132 2.14859 2.19269 2.22842 2.26195 Alpha virt. eigenvalues -- 2.28308 2.30202 2.45970 2.55721 2.57435 Alpha virt. eigenvalues -- 2.60910 2.63203 2.71576 2.72676 2.87834 Alpha virt. eigenvalues -- 3.06284 4.13615 4.22807 4.27575 4.30982 Alpha virt. eigenvalues -- 4.43840 4.52706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18748 -10.18169 -10.18122 -10.17499 -10.17363 1 1 C 1S -0.00122 0.99146 -0.00178 -0.05358 -0.00032 2 2S -0.00045 0.04989 0.00010 -0.00305 -0.00069 3 2PX 0.00019 -0.00035 -0.00001 -0.00012 0.00005 4 2PY -0.00010 0.00001 0.00003 -0.00029 -0.00006 5 2PZ -0.00003 -0.00013 0.00001 0.00017 0.00000 6 3S 0.00265 -0.01709 -0.00088 0.00602 0.00297 7 3PX -0.00095 0.00135 0.00030 0.00014 -0.00135 8 3PY 0.00132 -0.00144 -0.00034 0.00227 0.00042 9 3PZ -0.00009 0.00093 0.00015 -0.00090 -0.00044 10 4XX -0.00014 -0.00937 0.00002 0.00033 0.00010 11 4YY -0.00015 -0.00890 0.00008 0.00028 -0.00026 12 4ZZ -0.00013 -0.00910 0.00007 0.00034 -0.00020 13 4XY -0.00003 -0.00002 0.00001 -0.00006 0.00002 14 4XZ -0.00005 -0.00019 0.00000 0.00011 0.00009 15 4YZ -0.00007 -0.00010 0.00002 0.00017 -0.00007 16 2 H 1S 0.00001 -0.00026 -0.00001 -0.00002 -0.00003 17 2S 0.00052 0.00222 -0.00004 0.00012 -0.00013 18 3 H 1S -0.00020 0.00002 0.00006 -0.00013 -0.00021 19 2S -0.00069 0.00285 0.00004 -0.00039 -0.00029 20 4 C 1S 0.99285 0.00099 -0.00128 -0.00103 0.00013 21 2S 0.05034 -0.00041 -0.00076 -0.00014 0.00009 22 2PX -0.00015 -0.00003 -0.00013 -0.00008 0.00005 23 2PY -0.00030 0.00014 -0.00003 -0.00002 0.00010 24 2PZ -0.00013 -0.00003 -0.00003 0.00005 0.00004 25 3S -0.01971 0.00281 0.00386 -0.00109 -0.00061 26 3PX -0.00042 0.00046 -0.00089 -0.00029 0.00012 27 3PY 0.00199 -0.00116 -0.00156 0.00050 -0.00008 28 3PZ 0.00145 -0.00024 -0.00076 -0.00011 0.00013 29 4XX -0.00894 -0.00015 -0.00012 0.00005 -0.00004 30 4YY -0.00909 -0.00015 -0.00005 0.00007 -0.00002 31 4ZZ -0.00896 -0.00014 -0.00017 0.00003 -0.00002 32 4XY -0.00026 0.00002 0.00016 -0.00002 -0.00003 33 4XZ -0.00021 -0.00003 0.00002 -0.00006 -0.00002 34 4YZ -0.00017 0.00000 0.00009 -0.00002 -0.00001 35 5 H 1S 0.00011 -0.00018 -0.00023 0.00007 -0.00002 36 2S 0.00301 -0.00062 -0.00017 0.00023 -0.00002 37 6 H 1S -0.00009 -0.00003 -0.00012 -0.00003 0.00003 38 2S 0.00245 0.00029 -0.00020 -0.00002 0.00025 39 7 C 1S 0.00019 0.05320 -0.00033 0.99052 0.00237 40 2S -0.00009 0.00219 0.00001 0.04952 -0.00003 41 2PX 0.00005 0.00001 0.00004 -0.00023 0.00008 42 2PY -0.00001 0.00026 -0.00002 -0.00022 0.00006 43 2PZ -0.00004 -0.00026 0.00003 0.00011 0.00000 44 3S -0.00144 0.00494 0.00008 -0.01681 -0.00020 45 3PX 0.00062 -0.00096 -0.00004 0.00241 0.00009 46 3PY 0.00063 -0.00206 -0.00028 0.00012 0.00027 47 3PZ -0.00079 0.00183 0.00008 -0.00173 -0.00028 48 4XX 0.00003 -0.00061 -0.00002 -0.00936 -0.00007 49 4YY 0.00003 -0.00077 0.00002 -0.00906 -0.00010 50 4ZZ -0.00003 -0.00068 -0.00002 -0.00922 -0.00014 51 4XY -0.00006 0.00002 0.00000 -0.00004 0.00000 52 4XZ -0.00003 0.00000 0.00001 -0.00014 0.00005 53 4YZ -0.00002 0.00014 0.00001 -0.00019 -0.00005 54 8 C 1S 0.01812 0.00085 -0.00052 0.04146 -0.00037 55 2S 0.00047 -0.00009 -0.00032 0.00161 0.00000 56 2PX 0.00023 0.00001 0.00010 -0.00014 0.00003 57 2PY -0.00008 0.00006 0.00006 0.00024 0.00004 58 2PZ -0.00024 -0.00004 -0.00002 -0.00006 0.00003 59 3S 0.00590 -0.00106 0.00049 0.00537 0.00000 60 3PX -0.00264 0.00071 0.00016 0.00056 -0.00018 61 3PY -0.00025 0.00015 -0.00013 -0.00264 0.00012 62 3PZ 0.00199 -0.00059 -0.00014 0.00092 -0.00005 63 4XX -0.00039 -0.00004 -0.00009 -0.00071 0.00000 64 4YY -0.00027 0.00004 -0.00011 -0.00072 -0.00001 65 4ZZ -0.00036 -0.00003 -0.00016 -0.00059 -0.00003 66 4XY 0.00007 -0.00004 0.00005 0.00018 -0.00002 67 4XZ 0.00015 -0.00003 -0.00003 0.00004 0.00000 68 4YZ -0.00007 -0.00002 0.00007 -0.00004 0.00002 69 9 H 1S -0.00005 -0.00008 0.00002 -0.00039 0.00003 70 2S -0.00006 0.00037 -0.00002 0.00151 -0.00018 71 10 H 1S -0.00010 -0.00003 0.00003 -0.00004 0.00002 72 2S 0.00035 0.00000 -0.00022 0.00050 -0.00009 73 11 C 1S 0.00099 0.00188 0.99201 0.00035 -0.04411 74 2S -0.00071 0.00037 0.05010 0.00003 -0.00276 75 2PX 0.00009 0.00001 0.00028 -0.00004 -0.00021 76 2PY 0.00003 0.00002 0.00015 0.00004 0.00038 77 2PZ 0.00003 0.00000 0.00017 -0.00002 0.00000 78 3S 0.00458 -0.00165 -0.01849 -0.00055 0.00609 79 3PX 0.00144 -0.00094 -0.00181 -0.00036 0.00144 80 3PY 0.00160 -0.00028 -0.00015 0.00017 -0.00182 81 3PZ 0.00092 -0.00039 -0.00065 0.00051 0.00012 82 4XX -0.00009 -0.00004 -0.00915 -0.00004 0.00024 83 4YY -0.00013 0.00012 -0.00890 0.00001 -0.00007 84 4ZZ -0.00020 0.00003 -0.00901 -0.00004 0.00023 85 4XY 0.00013 -0.00002 -0.00031 0.00003 0.00012 86 4XZ 0.00009 -0.00005 -0.00016 0.00002 0.00003 87 4YZ 0.00006 0.00001 -0.00010 0.00000 -0.00002 88 12 H 1S -0.00027 0.00010 0.00003 0.00008 -0.00014 89 2S -0.00021 0.00003 0.00273 0.00009 -0.00009 90 13 H 1S -0.00020 0.00008 -0.00001 -0.00004 -0.00013 91 2S -0.00054 0.00007 0.00271 -0.00022 -0.00007 92 14 C 1S -0.00006 0.00000 0.04364 -0.00243 0.99193 93 2S 0.00009 -0.00072 0.00157 -0.00027 0.04975 94 2PX 0.00005 -0.00010 0.00016 -0.00015 0.00028 95 2PY -0.00006 0.00006 -0.00033 -0.00012 0.00024 96 2PZ -0.00002 -0.00002 -0.00001 0.00008 0.00018 97 3S -0.00087 0.00347 0.00549 0.00063 -0.01647 98 3PX -0.00060 0.00169 -0.00065 0.00038 -0.00076 99 3PY -0.00041 0.00007 0.00252 0.00096 -0.00127 100 3PZ -0.00019 0.00063 0.00029 -0.00076 -0.00048 101 4XX 0.00001 0.00003 -0.00069 -0.00005 -0.00931 102 4YY 0.00001 -0.00025 -0.00074 -0.00001 -0.00892 103 4ZZ -0.00006 -0.00017 -0.00056 -0.00011 -0.00915 104 4XY -0.00004 0.00008 0.00017 0.00002 -0.00026 105 4XZ 0.00003 0.00006 -0.00002 -0.00007 -0.00012 106 4YZ 0.00000 0.00001 0.00001 0.00003 -0.00006 107 15 H 1S 0.00009 -0.00022 -0.00020 0.00009 -0.00011 108 2S -0.00008 -0.00063 0.00016 0.00063 0.00262 109 16 H 1S 0.00012 -0.00032 -0.00019 -0.00026 -0.00004 110 2S -0.00003 -0.00015 0.00018 0.00009 0.00253 6 7 8 9 10 O O O O O Eigenvalues -- -10.16981 -0.80708 -0.74401 -0.71582 -0.61667 1 1 C 1S 0.00138 -0.08426 0.06181 0.11999 -0.10597 2 2S -0.00005 0.15838 -0.11920 -0.23179 0.20972 3 2PX -0.00001 0.00149 -0.02617 -0.01618 0.00087 4 2PY -0.00006 0.05394 -0.04310 -0.02217 -0.05503 5 2PZ 0.00003 -0.03061 0.02733 0.02938 0.05202 6 3S -0.00131 0.12510 -0.10003 -0.20894 0.19634 7 3PX 0.00020 -0.00708 -0.00303 0.00411 -0.00340 8 3PY -0.00054 0.01143 -0.00852 0.00055 -0.02088 9 3PZ 0.00003 -0.00287 0.00044 -0.00060 0.01799 10 4XX 0.00002 -0.00548 0.00586 0.00629 -0.00431 11 4YY 0.00004 0.00285 -0.00311 -0.00099 -0.00132 12 4ZZ -0.00001 -0.00154 0.00062 0.00132 -0.00144 13 4XY -0.00001 -0.00140 0.00038 0.00197 -0.00628 14 4XZ -0.00006 -0.00434 0.00413 0.00688 -0.00755 15 4YZ -0.00006 -0.00507 0.00410 0.00353 0.00354 16 2 H 1S -0.00002 0.03682 -0.03196 -0.07824 0.10146 17 2S 0.00002 0.00762 -0.00749 -0.01984 0.04067 18 3 H 1S 0.00004 0.04533 -0.02492 -0.06911 0.10433 19 2S 0.00015 0.00786 0.00124 -0.00876 0.04604 20 4 C 1S -0.01843 -0.09790 -0.01473 -0.12790 -0.09671 21 2S -0.00113 0.18212 0.02585 0.24717 0.19045 22 2PX -0.00028 0.04700 -0.04294 0.04545 -0.06236 23 2PY -0.00002 -0.02008 -0.01223 0.01980 0.01806 24 2PZ 0.00015 -0.03367 0.00614 -0.03158 0.06768 25 3S 0.00487 0.15316 0.03126 0.22741 0.18440 26 3PX 0.00220 0.00534 -0.01277 0.00203 -0.02839 27 3PY -0.00041 -0.01368 -0.00403 0.00139 0.00160 28 3PZ -0.00076 -0.00433 0.00148 -0.00011 0.02199 29 4XX -0.00006 0.00032 -0.00176 -0.00105 -0.00660 30 4YY 0.00005 -0.00294 0.00254 -0.00443 0.00199 31 4ZZ 0.00003 -0.00141 -0.00032 -0.00094 -0.00129 32 4XY -0.00006 -0.00343 0.00269 -0.00498 -0.00460 33 4XZ 0.00019 -0.00592 0.00293 -0.00665 0.00253 34 4YZ 0.00000 -0.00132 0.00039 -0.00440 -0.00647 35 5 H 1S -0.00014 0.05250 0.01585 0.06855 0.10285 36 2S -0.00018 0.00701 0.00234 0.00697 0.04569 37 6 H 1S -0.00001 0.04483 0.01524 0.08272 0.09648 38 2S 0.00013 0.00852 0.00216 0.01998 0.03923 39 7 C 1S -0.04184 -0.11340 0.08744 0.06584 0.06990 40 2S -0.00257 0.21852 -0.17177 -0.13202 -0.13954 41 2PX 0.00019 -0.04918 0.01292 -0.01548 0.00671 42 2PY -0.00021 0.00488 0.01112 0.11182 -0.15004 43 2PZ -0.00009 0.03007 -0.01990 -0.03747 0.08906 44 3S 0.00686 0.14009 -0.11383 -0.07912 -0.12466 45 3PX -0.00239 -0.00107 -0.00706 -0.02130 -0.00125 46 3PY 0.00156 0.00263 0.00102 0.02176 -0.03491 47 3PZ 0.00115 -0.00440 0.00604 0.01244 0.02648 48 4XX 0.00018 -0.00314 0.00452 0.00572 -0.00032 49 4YY -0.00008 0.00156 -0.00030 0.00185 0.00176 50 4ZZ 0.00019 -0.00481 0.00265 -0.00054 0.00465 51 4XY 0.00012 -0.00505 0.00246 -0.00596 0.00754 52 4XZ 0.00000 -0.00649 0.00497 0.00387 0.00316 53 4YZ 0.00004 -0.00387 0.00362 0.00676 -0.00380 54 8 C 1S 0.99181 -0.11750 0.04530 -0.08900 0.08483 55 2S 0.04970 0.22579 -0.08695 0.17729 -0.16923 56 2PX -0.00032 -0.02275 -0.03713 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0.00000 0.00000 0.00000 -0.00068 -0.00080 93 2S 0.00000 0.00000 -0.00069 0.01338 0.01097 94 2PX 0.00000 0.00000 -0.00042 0.00610 0.00209 95 2PY 0.00000 -0.00001 -0.00279 0.03885 0.03350 96 2PZ 0.00000 0.00000 -0.00001 0.00009 0.00027 97 3S 0.00000 0.00000 -0.00033 0.01110 0.01163 98 3PX 0.00000 -0.00004 0.00023 -0.00085 0.01367 99 3PY 0.00000 -0.00006 -0.00187 0.02229 0.01246 100 3PZ 0.00000 0.00004 -0.00001 0.00012 0.00018 101 4XX 0.00000 0.00000 0.00000 -0.00023 -0.00017 102 4YY 0.00000 0.00000 -0.00015 0.00178 0.00186 103 4ZZ 0.00000 0.00000 0.00000 -0.00062 -0.00029 104 4XY 0.00000 0.00000 -0.00014 0.00124 0.00002 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 107 15 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00005 108 2S 0.00000 0.00001 0.00021 -0.00333 -0.00071 109 16 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00015 110 2S 0.00000 -0.00001 0.00020 -0.00332 -0.00294 76 77 78 79 80 76 2PY 0.39114 77 2PZ 0.00000 0.39912 78 3S 0.00000 0.00000 0.29145 79 3PX 0.00000 0.00000 0.00000 0.10378 80 3PY 0.09956 0.00000 0.00000 0.00000 0.09478 81 3PZ 0.00000 0.10099 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00239 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00458 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00204 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 H 1S 0.02642 0.06991 0.04274 0.00111 0.01613 89 2S 0.01425 0.04404 0.02196 0.00130 0.01122 90 13 H 1S 0.00376 0.04852 0.04221 0.02541 0.00181 91 2S 0.00127 0.02968 0.02073 0.02797 -0.00025 92 14 C 1S -0.00248 0.00000 -0.00051 -0.00067 -0.00141 93 2S 0.03410 -0.00002 0.01203 0.00744 0.01652 94 2PX 0.03928 0.00030 -0.00233 0.01200 0.02211 95 2PY 0.04612 -0.00019 0.03513 0.01294 0.00448 96 2PZ -0.00027 0.00544 0.00016 0.00014 -0.00028 97 3S 0.02186 -0.00005 0.00414 0.01104 0.00479 98 3PX 0.01946 0.00021 -0.01412 0.02644 0.02128 99 3PY 0.00486 -0.00009 0.02643 0.00797 -0.00034 100 3PZ -0.00021 0.00482 0.00033 0.00015 -0.00033 101 4XX -0.00009 0.00000 -0.00056 -0.00087 0.00098 102 4YY -0.00076 0.00001 0.00236 0.00116 -0.00101 103 4ZZ -0.00114 0.00000 -0.00151 -0.00025 -0.00135 104 4XY 0.00165 0.00000 0.00040 0.00023 0.00011 105 4XZ 0.00000 0.00050 0.00000 0.00000 0.00000 106 4YZ 0.00001 0.00191 0.00001 0.00000 0.00000 107 15 H 1S -0.00051 -0.00010 -0.00279 -0.00027 -0.00314 108 2S -0.00578 -0.00179 -0.00964 -0.00121 -0.00733 109 16 H 1S -0.00036 -0.00013 -0.00195 -0.00031 -0.00218 110 2S -0.00320 -0.00171 -0.00715 -0.00386 -0.00293 81 82 83 84 85 81 3PZ 0.08563 82 4XX 0.00000 0.00082 83 4YY 0.00000 -0.00005 0.00103 84 4ZZ 0.00000 0.00003 -0.00009 0.00097 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 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 H 1S 0.03983 -0.00092 -0.00050 0.00327 0.00003 89 2S 0.04100 -0.00206 -0.00008 0.00294 -0.00001 90 13 H 1S 0.02632 0.00110 -0.00107 0.00098 0.00022 91 2S 0.02332 0.00189 -0.00212 0.00081 0.00002 92 14 C 1S 0.00001 0.00001 -0.00018 0.00000 -0.00012 93 2S -0.00005 -0.00043 0.00212 -0.00062 0.00110 94 2PX 0.00022 -0.00012 0.00223 -0.00027 0.00004 95 2PY -0.00014 -0.00048 -0.00081 -0.00109 0.00204 96 2PZ 0.00633 -0.00001 0.00000 0.00000 0.00001 97 3S -0.00015 -0.00051 0.00220 -0.00160 0.00043 98 3PX 0.00024 -0.00065 0.00183 -0.00034 0.00057 99 3PY -0.00009 0.00004 -0.00085 -0.00109 0.00015 100 3PZ 0.00690 0.00000 -0.00002 0.00000 0.00001 101 4XX 0.00002 0.00001 -0.00012 0.00002 0.00000 102 4YY -0.00001 -0.00005 0.00000 0.00000 0.00002 103 4ZZ 0.00000 0.00001 0.00000 0.00002 -0.00002 104 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 105 4XZ 0.00022 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00082 0.00000 -0.00001 0.00000 0.00000 107 15 H 1S -0.00050 -0.00001 0.00007 0.00000 -0.00001 108 2S -0.00300 -0.00019 0.00045 0.00020 -0.00008 109 16 H 1S -0.00094 0.00002 0.00000 0.00000 0.00002 110 2S -0.00262 0.00032 -0.00016 0.00011 0.00000 86 87 88 89 90 86 4XZ 0.00100 87 4YZ 0.00000 0.00119 88 12 H 1S 0.00026 0.00328 0.21402 89 2S 0.00008 0.00065 0.10523 0.13512 90 13 H 1S 0.00376 0.00044 -0.00052 -0.00813 0.21396 91 2S 0.00075 0.00013 -0.00845 -0.02479 0.10792 92 14 C 1S 0.00000 0.00000 0.00000 0.00020 0.00000 93 2S 0.00000 0.00001 -0.00021 -0.00322 -0.00021 94 2PX 0.00000 0.00000 -0.00006 0.00016 -0.00014 95 2PY 0.00000 0.00001 -0.00044 -0.00612 -0.00033 96 2PZ 0.00052 0.00194 -0.00012 -0.00170 -0.00013 97 3S 0.00000 0.00000 -0.00223 -0.00736 -0.00283 98 3PX 0.00000 0.00001 -0.00067 0.00077 -0.00122 99 3PY 0.00000 0.00000 -0.00158 -0.00706 -0.00174 100 3PZ 0.00022 0.00090 -0.00110 -0.00301 -0.00079 101 4XX 0.00000 0.00000 0.00000 0.00002 0.00004 102 4YY 0.00000 -0.00001 0.00005 0.00024 -0.00002 103 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00000 104 4XY 0.00000 0.00000 0.00000 -0.00005 0.00004 105 4XZ 0.00000 -0.00008 0.00002 0.00006 0.00002 106 4YZ -0.00010 -0.00023 0.00008 0.00034 0.00004 107 15 H 1S 0.00001 0.00005 0.00000 0.00037 -0.00001 108 2S 0.00004 0.00025 0.00037 0.00407 -0.00106 109 16 H 1S 0.00002 0.00006 -0.00001 -0.00118 0.00000 110 2S 0.00012 0.00026 -0.00110 -0.00565 0.00036 91 92 93 94 95 91 2S 0.14293 92 14 C 1S 0.00021 2.05392 93 2S -0.00327 -0.01347 0.31789 94 2PX -0.00136 0.00000 0.00000 0.35243 95 2PY -0.00395 0.00000 0.00000 0.00000 0.40347 96 2PZ -0.00218 0.00000 0.00000 0.00000 0.00000 97 3S -0.00907 -0.03191 0.22211 0.00000 0.00000 98 3PX -0.00100 0.00000 0.00000 0.12790 0.00000 99 3PY -0.00534 0.00000 0.00000 0.00000 0.08650 100 3PZ -0.00371 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00055 -0.00097 -0.00946 0.00000 0.00000 102 4YY -0.00041 -0.00139 -0.00089 0.00000 0.00000 103 4ZZ 0.00018 -0.00153 0.00090 0.00000 0.00000 104 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00009 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00019 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00112 -0.00207 0.03245 0.00124 0.04354 108 2S -0.00571 -0.00118 0.01626 0.00123 0.02638 109 16 H 1S 0.00036 -0.00208 0.03323 0.01898 0.01163 110 2S 0.00397 -0.00126 0.01759 0.00986 0.00652 96 97 98 99 100 96 2PZ 0.40178 97 3S 0.00000 0.25873 98 3PX 0.00000 0.00000 0.16001 99 3PY 0.00000 0.00000 0.00000 0.06632 100 3PZ 0.10068 0.00000 0.00000 0.00000 0.08713 101 4XX 0.00000 -0.00737 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00220 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.05391 0.04245 0.00089 0.02229 0.02804 108 2S 0.03315 0.02441 0.00173 0.02092 0.02627 109 16 H 1S 0.06814 0.04248 0.00959 0.00758 0.03781 110 2S 0.04189 0.02370 0.00620 0.00646 0.03803 101 102 103 104 105 101 4XX 0.00118 102 4YY -0.00006 0.00068 103 4ZZ 0.00000 -0.00005 0.00093 104 4XY 0.00000 0.00000 0.00000 0.00048 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00094 0.00048 0.00149 0.00013 0.00004 108 2S -0.00146 0.00078 0.00130 0.00004 -0.00001 109 16 H 1S -0.00052 -0.00098 0.00287 0.00028 0.00206 110 2S 0.00036 -0.00202 0.00244 0.00005 0.00034 106 107 108 109 110 106 4YZ 0.00145 107 15 H 1S 0.00412 0.21416 108 2S 0.00087 0.10791 0.14102 109 16 H 1S 0.00158 -0.00055 -0.00879 0.21305 110 2S 0.00037 -0.00827 -0.02547 0.10298 0.12877 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.70273 3 2PX 0.60049 4 2PY 0.74518 5 2PZ 0.70184 6 3S 0.61323 7 3PX 0.37090 8 3PY 0.29165 9 3PZ 0.32072 10 4XX -0.01477 11 4YY 0.00735 12 4ZZ 0.00082 13 4XY 0.00688 14 4XZ 0.00571 15 4YZ 0.00496 16 2 H 1S 0.53239 17 2S 0.32622 18 3 H 1S 0.53082 19 2S 0.31437 20 4 C 1S 1.99230 21 2S 0.69778 22 2PX 0.68769 23 2PY 0.65994 24 2PZ 0.70125 25 3S 0.62710 26 3PX 0.32721 27 3PY 0.32172 28 3PZ 0.31525 29 4XX -0.00553 30 4YY -0.00213 31 4ZZ 0.00312 32 4XY 0.00977 33 4XZ 0.00528 34 4YZ 0.00578 35 5 H 1S 0.53057 36 2S 0.30712 37 6 H 1S 0.53166 38 2S 0.32282 39 7 C 1S 1.99188 40 2S 0.70856 41 2PX 0.66828 42 2PY 0.72718 43 2PZ 0.67741 44 3S 0.49054 45 3PX 0.31653 46 3PY 0.19716 47 3PZ 0.28873 48 4XX -0.00779 49 4YY -0.00271 50 4ZZ -0.00520 51 4XY 0.00858 52 4XZ 0.00792 53 4YZ 0.00764 54 8 C 1S 1.99188 55 2S 0.70437 56 2PX 0.68378 57 2PY 0.71071 58 2PZ 0.68323 59 3S 0.49180 60 3PX 0.24433 61 3PY 0.26662 62 3PZ 0.29402 63 4XX -0.00762 64 4YY -0.00081 65 4ZZ -0.00632 66 4XY 0.00757 67 4XZ 0.00554 68 4YZ 0.00932 69 9 H 1S 0.53251 70 2S 0.34723 71 10 H 1S 0.53255 72 2S 0.34965 73 11 C 1S 1.99221 74 2S 0.69400 75 2PX 0.64620 76 2PY 0.70416 77 2PZ 0.70662 78 3S 0.60327 79 3PX 0.33680 80 3PY 0.27710 81 3PZ 0.32785 82 4XX -0.00924 83 4YY -0.00382 84 4ZZ 0.00494 85 4XY 0.00707 86 4XZ 0.00715 87 4YZ 0.00952 88 12 H 1S 0.52940 89 2S 0.31355 90 13 H 1S 0.52871 91 2S 0.31840 92 14 C 1S 1.99203 93 2S 0.69906 94 2PX 0.60711 95 2PY 0.72927 96 2PZ 0.71098 97 3S 0.59382 98 3PX 0.39046 99 3PY 0.24210 100 3PZ 0.32223 101 4XX -0.01761 102 4YY 0.00134 103 4ZZ 0.00551 104 4XY 0.00472 105 4XZ 0.00417 106 4YZ 0.01153 107 15 H 1S 0.53126 108 2S 0.32590 109 16 H 1S 0.52915 110 2S 0.31567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110286 0.364155 0.369597 -0.032114 0.006011 0.000500 2 H 0.364155 0.569385 -0.045794 0.000353 -0.000118 -0.000007 3 H 0.369597 -0.045794 0.564610 0.006734 0.007000 -0.000112 4 C -0.032114 0.000353 0.006734 5.127009 0.374082 0.361438 5 H 0.006011 -0.000118 0.007000 0.374082 0.572333 -0.043070 6 H 0.000500 -0.000007 -0.000112 0.361438 -0.043070 0.575532 7 C 0.568415 -0.025169 -0.027916 -0.040080 -0.013954 0.005371 8 C -0.045026 0.005166 -0.014481 0.554990 -0.026825 -0.026998 9 H -0.059557 -0.006737 0.005311 0.006662 -0.000007 -0.000153 10 H 0.006785 -0.000166 0.000031 -0.060442 0.005222 -0.007044 11 C -0.013387 0.000823 -0.005918 0.111766 -0.028715 -0.010401 12 H 0.000886 -0.000019 0.000012 -0.019252 0.002800 -0.002388 13 H 0.000923 -0.000020 0.000375 -0.016443 -0.005482 -0.000574 14 C 0.086718 -0.003142 -0.011826 -0.030129 -0.012827 0.002512 15 H -0.007702 0.000583 -0.003029 0.001046 0.001263 -0.000055 16 H -0.006661 -0.000689 0.000594 0.000902 -0.000020 -0.000065 7 8 9 10 11 12 1 C 0.568415 -0.045026 -0.059557 0.006785 -0.013387 0.000886 2 H -0.025169 0.005166 -0.006737 -0.000166 0.000823 -0.000019 3 H -0.027916 -0.014481 0.005311 0.000031 -0.005918 0.000012 4 C -0.040080 0.554990 0.006662 -0.060442 0.111766 -0.019252 5 H -0.013954 -0.026825 -0.000007 0.005222 -0.028715 0.002800 6 H 0.005371 -0.026998 -0.000153 -0.007044 -0.010401 -0.002388 7 C 4.762843 0.557431 0.368820 -0.042685 -0.022051 0.000004 8 C 0.557431 4.830998 -0.044923 0.370343 -0.039777 -0.005815 9 H 0.368820 -0.044923 0.616628 -0.007510 0.000071 -0.000024 10 H -0.042685 0.370343 -0.007510 0.616139 0.000481 0.001218 11 C -0.022051 -0.039777 0.000071 0.000481 5.051342 0.383827 12 H 0.000004 -0.005815 -0.000024 0.001218 0.383827 0.559604 13 H 0.000708 0.001438 0.000008 -0.000101 0.374869 -0.041902 14 C -0.014583 -0.039972 0.000655 -0.000072 0.573240 -0.032880 15 H -0.000066 0.000913 -0.000057 0.000009 -0.039339 0.004818 16 H -0.002375 0.000970 0.000551 -0.000014 -0.032992 -0.007937 13 14 15 16 1 C 0.000923 0.086718 -0.007702 -0.006661 2 H -0.000020 -0.003142 0.000583 -0.000689 3 H 0.000375 -0.011826 -0.003029 0.000594 4 C -0.016443 -0.030129 0.001046 0.000902 5 H -0.005482 -0.012827 0.001263 -0.000020 6 H -0.000574 0.002512 -0.000055 -0.000065 7 C 0.000708 -0.014583 -0.000066 -0.002375 8 C 0.001438 -0.039972 0.000913 0.000970 9 H 0.000008 0.000655 -0.000057 0.000551 10 H -0.000101 -0.000072 0.000009 -0.000014 11 C 0.374869 0.573240 -0.039339 -0.032992 12 H -0.041902 -0.032880 0.004818 -0.007937 13 H 0.572732 -0.036210 -0.007901 0.004692 14 C -0.036210 5.053336 0.378750 0.383152 15 H -0.007901 0.378750 0.571009 -0.043073 16 H 0.004692 0.383152 -0.043073 0.547777 Mulliken charges: 1 1 C -0.349829 2 H 0.141396 3 H 0.154812 4 C -0.346520 5 H 0.162310 6 H 0.145514 7 C -0.074714 8 C -0.078433 9 H 0.120261 10 H 0.117805 11 C -0.303837 12 H 0.157048 13 H 0.152888 14 C -0.296722 15 H 0.142832 16 H 0.155188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053621 4 C -0.038696 7 C 0.045547 8 C 0.039372 11 C 0.006099 14 C 0.001299 Electronic spatial extent (au): = 586.0369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= -0.0753 Z= 0.0720 Tot= 0.4501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5786 YY= -37.1453 ZZ= -37.0017 XY= -2.7409 XZ= -2.6292 YZ= -1.5219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6701 YY= 0.7632 ZZ= 0.9069 XY= -2.7409 XZ= -2.6292 YZ= -1.5219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0195 YYY= -1.2852 ZZZ= 0.2566 XYY= 0.2475 XXY= 1.8030 XXZ= -1.2968 XZZ= -0.8224 YZZ= -0.3822 YYZ= -0.9198 XYZ= -0.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.0725 YYYY= -310.3988 ZZZZ= -105.5671 XXXY= -12.7120 XXXZ= -15.0806 YYYX= -11.3116 YYYZ= -6.9457 ZZZX= -3.4099 ZZZY= -2.0779 XXYY= -116.5357 XXZZ= -80.0413 YYZZ= -69.8866 XXYZ= -3.2189 YYXZ= -4.4899 ZZXY= -0.6223 N-N= 2.286192917473D+02 E-N=-9.994622062120D+02 KE= 2.323615580816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187484 15.883706 2 O -10.181692 15.881588 3 O -10.181219 15.883058 4 O -10.174994 15.881141 5 O -10.173634 15.882587 6 O -10.169813 15.881494 7 O -0.807076 1.426864 8 O -0.744011 1.539313 9 O -0.715818 1.521553 10 O -0.616671 1.369518 11 O -0.579715 1.296357 12 O -0.516555 1.301695 13 O -0.486843 0.935047 14 O -0.464434 0.965383 15 O -0.422473 1.228460 16 O -0.412488 1.203957 17 O -0.397282 1.203179 18 O -0.367703 1.124470 19 O -0.347889 1.132017 20 O -0.340301 1.094995 21 O -0.334688 1.171320 22 O -0.238090 1.170354 23 O -0.198459 1.202723 24 V -0.012082 1.369258 25 V 0.037059 1.404689 26 V 0.094495 0.952737 27 V 0.108221 0.891763 28 V 0.138539 1.346667 29 V 0.141305 0.961709 30 V 0.144305 1.202470 31 V 0.157735 1.049858 32 V 0.173117 1.049538 33 V 0.202515 1.211521 34 V 0.205069 1.008885 35 V 0.236458 1.098194 36 V 0.250240 1.136574 37 V 0.302307 1.348028 38 V 0.333791 1.271393 39 V 0.362631 1.485139 40 V 0.436260 1.395875 41 V 0.471630 1.536690 42 V 0.506473 1.600000 43 V 0.519522 1.657800 44 V 0.563509 1.878720 45 V 0.568109 1.901294 46 V 0.576893 1.789958 47 V 0.612222 1.826664 48 V 0.631864 2.428884 49 V 0.644438 2.108142 50 V 0.650950 2.125285 51 V 0.679624 2.219830 52 V 0.697852 2.088603 53 V 0.725659 2.484368 54 V 0.783940 2.757549 55 V 0.827233 2.616740 56 V 0.854622 2.686050 57 V 0.859499 2.635289 58 V 0.869494 2.981057 59 V 0.875915 2.865157 60 V 0.887245 2.816816 61 V 0.898579 2.592227 62 V 0.936066 2.739833 63 V 0.960584 2.657803 64 V 0.974446 2.619644 65 V 0.993566 2.657799 66 V 1.031320 2.260138 67 V 1.074487 2.262212 68 V 1.098746 2.349646 69 V 1.120965 2.266907 70 V 1.196980 2.390931 71 V 1.256841 2.280693 72 V 1.278789 2.416896 73 V 1.391503 2.541549 74 V 1.438847 2.569873 75 V 1.501718 2.690824 76 V 1.570790 2.672070 77 V 1.625937 2.815849 78 V 1.644253 2.782548 79 V 1.679305 2.827315 80 V 1.764985 2.961582 81 V 1.799880 2.981846 82 V 1.889221 3.083687 83 V 1.931815 3.148009 84 V 1.938059 3.278473 85 V 1.974043 3.332939 86 V 2.004462 3.270359 87 V 2.055230 3.445184 88 V 2.100735 3.454009 89 V 2.121324 3.402068 90 V 2.148586 3.525709 91 V 2.192695 3.485586 92 V 2.228417 3.567608 93 V 2.261948 3.544988 94 V 2.283080 3.529461 95 V 2.302021 3.586568 96 V 2.459697 3.773000 97 V 2.557211 4.190314 98 V 2.574349 3.946966 99 V 2.609102 4.002651 100 V 2.632029 4.415858 101 V 2.715763 4.429469 102 V 2.726759 4.389552 103 V 2.878342 4.759666 104 V 3.062840 4.800114 105 V 4.136149 10.161662 106 V 4.228070 10.339430 107 V 4.275746 10.175486 108 V 4.309816 10.336977 109 V 4.438397 10.507036 110 V 4.527059 10.235199 Total kinetic energy from orbitals= 2.323615580816D+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 -0.014100645 -0.014106916 0.006128815 2 1 0.005048061 -0.003591982 -0.001669091 3 1 0.004018196 0.004395206 0.002434115 4 6 -0.013122470 -0.000080137 0.009241602 5 1 0.004733168 0.004407254 -0.000565725 6 1 0.002170103 0.003523070 0.000667221 7 6 -0.000932513 0.036823498 -0.006222865 8 6 0.034727502 -0.009566290 -0.003648832 9 1 -0.001708077 -0.002285420 0.000996614 10 1 -0.002460121 -0.000398870 -0.000197229 11 6 -0.011458104 0.021166226 -0.001163262 12 1 -0.004049090 -0.006108949 -0.000685705 13 1 -0.003372595 -0.004822941 -0.002201852 14 6 0.012896847 -0.024329935 -0.000754051 15 1 -0.007159000 -0.003660345 0.001784654 16 1 -0.005231264 -0.001363470 -0.004144410 ------------------------------------------------------------------- Cartesian Forces: Max 0.036823498 RMS 0.010312264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029008011 RMS 0.007333315 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.01823 0.02220 0.02283 0.02510 Eigenvalues --- 0.02582 0.02625 0.02752 0.04443 0.05518 Eigenvalues --- 0.05551 0.05729 0.08012 0.08440 0.09170 Eigenvalues --- 0.11956 0.12353 0.15830 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21917 0.21995 Eigenvalues --- 0.22031 0.34670 0.34861 0.34961 0.35046 Eigenvalues --- 0.35063 0.35266 0.35729 0.36027 0.36042 Eigenvalues --- 0.36125 0.41005 0.49816 0.51223 0.53042 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62186821D-02 EMin= 2.30707648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11194132 RMS(Int)= 0.00550618 Iteration 2 RMS(Cart)= 0.00638725 RMS(Int)= 0.00180159 Iteration 3 RMS(Cart)= 0.00003376 RMS(Int)= 0.00180137 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00180137 Iteration 1 RMS(Cart)= 0.00024402 RMS(Int)= 0.00003373 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00003467 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04015 0.00560 0.00000 0.01486 0.01486 2.05501 R2 2.04507 0.00036 0.00000 0.00097 0.00097 2.04604 R3 2.56904 0.01626 0.00000 0.02938 0.02964 2.59868 R4 4.42623 0.00767 0.00000 0.00000 0.00000 4.42623 R5 2.05901 -0.00277 0.00000 -0.00760 -0.00760 2.05142 R6 2.05245 0.00156 0.00000 0.00424 0.00424 2.05669 R7 2.59569 0.01599 0.00000 0.03300 0.03239 2.62808 R8 3.77945 0.02128 0.00000 0.00000 0.00000 3.77945 R9 2.69971 -0.02525 0.00000 -0.05699 -0.05734 2.64237 R10 2.06214 -0.00172 0.00000 -0.00474 -0.00474 2.05740 R11 2.05738 -0.00060 0.00000 -0.00163 -0.00163 2.05575 R12 2.05600 -0.00214 0.00000 -0.00584 -0.00584 2.05017 R13 2.05573 -0.00022 0.00000 -0.00060 -0.00060 2.05514 R14 2.58550 0.02901 0.00000 0.05354 0.05372 2.63923 R15 2.03887 0.00448 0.00000 0.01186 0.01186 2.05073 R16 2.04039 0.00158 0.00000 0.00419 0.00419 2.04458 A1 1.97883 0.00396 0.00000 0.01594 0.01250 1.99133 A2 2.13243 -0.00147 0.00000 -0.01477 -0.01800 2.11443 A3 2.15335 -0.00371 0.00000 -0.02743 -0.03067 2.12269 A4 1.97072 0.00148 0.00000 -0.00122 -0.00306 1.96767 A5 2.11611 -0.00147 0.00000 -0.01842 -0.02096 2.09515 A6 1.56376 -0.00323 0.00000 0.01173 0.01251 1.57628 A7 2.10167 -0.00399 0.00000 -0.03131 -0.03382 2.06785 A8 1.75573 0.00078 0.00000 0.01897 0.02106 1.77679 A9 1.79153 0.01065 0.00000 0.07785 0.07617 1.86771 A10 2.12315 -0.00799 0.00000 -0.02786 -0.03018 2.09297 A11 2.10398 0.00152 0.00000 -0.00428 -0.00516 2.09882 A12 2.04597 0.00581 0.00000 0.01970 0.01877 2.06474 A13 2.11037 -0.00868 0.00000 -0.02391 -0.02653 2.08384 A14 2.10376 0.00285 0.00000 -0.00206 -0.00168 2.10208 A15 2.05344 0.00517 0.00000 0.01464 0.01457 2.06801 A16 1.61103 -0.00036 0.00000 0.03306 0.03351 1.64455 A17 1.57908 -0.00123 0.00000 0.01838 0.02071 1.59979 A18 1.92342 0.01296 0.00000 0.08896 0.08776 2.01118 A19 1.98189 0.00143 0.00000 -0.00578 -0.00885 1.97304 A20 2.09864 -0.00258 0.00000 -0.01738 -0.02248 2.07616 A21 2.10241 -0.00438 0.00000 -0.04426 -0.04760 2.05481 A22 2.13692 -0.00278 0.00000 -0.02277 -0.02725 2.10968 A23 2.13279 -0.00153 0.00000 -0.01568 -0.02016 2.11264 A24 1.99819 0.00307 0.00000 0.01029 0.00552 2.00371 D1 2.94835 -0.00045 0.00000 -0.00660 -0.00695 2.94140 D2 -0.03684 0.00407 0.00000 0.08745 0.08681 0.04997 D3 -0.41285 -0.00707 0.00000 -0.15804 -0.15740 -0.57025 D4 2.88514 -0.00255 0.00000 -0.06399 -0.06364 2.82150 D5 0.57730 0.00833 0.00000 0.12968 0.12879 0.70609 D6 -2.75773 0.00482 0.00000 0.06189 0.06087 -2.69686 D7 -3.05021 -0.00086 0.00000 0.00663 0.00837 -3.04183 D8 -0.10205 -0.00437 0.00000 -0.06116 -0.05955 -0.16160 D9 -1.12155 0.00585 0.00000 0.07124 0.07223 -1.04933 D10 1.82660 0.00235 0.00000 0.00345 0.00430 1.83091 D11 2.97213 0.00151 0.00000 0.03231 0.03079 3.00292 D12 0.98951 0.00014 0.00000 0.03635 0.03670 1.02621 D13 -1.15556 0.00227 0.00000 0.05455 0.05438 -1.10118 D14 0.99549 0.00058 0.00000 0.02982 0.02944 1.02493 D15 -0.98713 -0.00078 0.00000 0.03386 0.03536 -0.95177 D16 -3.13221 0.00134 0.00000 0.05206 0.05304 -3.07917 D17 -1.18163 0.00055 0.00000 0.02660 0.02517 -1.15647 D18 3.11893 -0.00082 0.00000 0.03064 0.03108 -3.13317 D19 0.97386 0.00131 0.00000 0.04884 0.04877 1.02262 D20 -0.04119 0.00217 0.00000 0.03398 0.03451 -0.00668 D21 -2.99475 0.00577 0.00000 0.10152 0.10274 -2.89200 D22 2.94897 -0.00252 0.00000 -0.05898 -0.05938 2.88959 D23 -0.00459 0.00108 0.00000 0.00856 0.00886 0.00427 D24 1.63465 0.00305 0.00000 0.07849 0.07757 1.71222 D25 -1.70426 -0.00447 0.00000 -0.10041 -0.10039 -1.80465 D26 -2.81040 0.01033 0.00000 0.17408 0.17188 -2.63851 D27 0.13388 0.00281 0.00000 -0.00482 -0.00607 0.12781 D28 -0.16480 -0.00207 0.00000 0.01661 0.01831 -0.14649 D29 2.77948 -0.00959 0.00000 -0.16229 -0.15965 2.61983 Item Value Threshold Converged? Maximum Force 0.028884 0.000450 NO RMS Force 0.006906 0.000300 NO Maximum Displacement 0.382809 0.001800 NO RMS Displacement 0.110805 0.001200 NO Predicted change in Energy=-9.636428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008544 0.037121 -0.067787 2 1 0 0.457777 -0.931143 -0.233897 3 1 0 -0.530723 0.119979 0.877061 4 6 0 -1.537189 2.340831 0.040134 5 1 0 -1.562868 1.855477 1.010813 6 1 0 -2.169427 3.225577 -0.004678 7 6 0 0.392184 1.149462 -0.770064 8 6 0 -0.371724 2.319492 -0.718377 9 1 0 1.156334 1.065567 -1.541015 10 1 0 -0.177014 3.099119 -1.451656 11 6 0 -2.747502 0.934872 -0.707143 12 1 0 -2.885970 1.444160 -1.655017 13 1 0 -3.521583 1.170108 0.019622 14 6 0 -2.226834 -0.361061 -0.705618 15 1 0 -2.484309 -1.063746 0.080256 16 1 0 -1.853880 -0.813614 -1.614849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087467 0.000000 3 H 1.082716 1.821048 0.000000 4 C 2.766854 3.841978 2.577907 0.000000 5 H 2.624065 3.660267 2.023652 1.085562 0.000000 6 H 3.852226 4.922709 3.620436 1.088352 1.810058 7 C 1.375165 2.149580 2.150492 2.407958 2.737190 8 C 2.400913 3.389604 2.721867 1.390721 2.150403 9 H 2.141271 2.486642 3.096351 3.373633 3.811803 10 H 3.364418 4.257805 3.797803 2.156506 3.087231 11 C 2.952393 3.738956 2.843917 2.000000 2.280843 12 H 3.574722 4.340771 3.702981 2.344519 3.004402 13 H 3.692253 4.507197 3.283781 2.304089 2.299729 14 C 2.342261 2.784717 2.369191 2.886516 2.880977 15 H 2.713529 2.961781 2.419215 3.534090 3.199508 16 H 2.553903 2.695293 2.971861 3.576281 3.755375 6 7 8 9 10 6 H 0.000000 7 C 3.384955 0.000000 8 C 2.135906 1.398284 0.000000 9 H 4.252842 1.088728 2.141033 0.000000 10 H 2.465654 2.142362 1.087855 2.433338 0.000000 11 C 2.464743 3.147640 2.749840 3.994041 3.441755 12 H 2.531897 3.408267 2.822222 4.061595 3.180989 13 H 2.460461 3.992693 3.433269 4.932486 4.131813 14 C 3.654940 3.024084 3.259902 3.765499 4.090377 15 H 4.301704 3.727673 4.067817 4.518493 4.999982 16 H 4.359735 3.100344 3.580056 3.549389 4.260046 11 12 13 14 15 11 C 0.000000 12 H 1.084902 0.000000 13 H 1.087531 1.812049 0.000000 14 C 1.396618 2.143512 2.132329 0.000000 15 H 2.164196 3.076052 2.463680 1.085199 0.000000 16 H 2.163260 2.482814 3.063965 1.081943 1.825757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.594340 -1.379391 0.447355 2 1 0 0.603668 -2.457357 0.304229 3 1 0 0.148887 -1.061368 1.381543 4 6 0 0.195878 1.358235 0.493332 5 1 0 -0.043787 0.951116 1.470707 6 1 0 0.002827 2.427079 0.423963 7 6 0 1.438509 -0.559975 -0.264693 8 6 0 1.247442 0.825043 -0.244247 9 1 0 2.100652 -0.978580 -1.020778 10 1 0 1.763467 1.431030 -0.985817 11 6 0 -1.492175 0.588329 -0.253475 12 1 0 -1.390889 1.087673 -1.211289 13 1 0 -2.098207 1.147041 0.455954 14 6 0 -1.575305 -0.805481 -0.223059 15 1 0 -2.115680 -1.313991 0.568819 16 1 0 -1.423079 -1.393202 -1.118611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933687 3.5224354 2.3209057 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8065664198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976486 0.008246 0.005558 0.215351 Ang= 24.90 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=19629291. 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) = -234.541258062 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 -0.009826987 -0.023654102 0.005405037 2 1 0.002848851 0.001374812 0.001373440 3 1 0.004015249 0.001069358 0.001732428 4 6 -0.017181665 -0.000388972 0.002518307 5 1 0.003614792 0.002837530 0.001818931 6 1 0.000733311 0.001319836 0.001221985 7 6 -0.003278906 0.011341228 -0.008774394 8 6 0.012628294 -0.004585866 -0.003019498 9 1 0.000623776 -0.001449932 0.000793562 10 1 -0.001007469 0.001273394 0.000801728 11 6 -0.006002521 0.015205163 0.000792628 12 1 -0.002277430 -0.002938948 -0.002075981 13 1 -0.003307332 -0.002134188 -0.001496943 14 6 0.019458164 -0.000039126 -0.000958414 15 1 0.001416754 0.000942437 0.002329118 16 1 -0.002456881 -0.000172623 -0.002461933 ------------------------------------------------------------------- Cartesian Forces: Max 0.023654102 RMS 0.006713575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020322782 RMS 0.006143443 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.20D-03 DEPred=-9.64D-03 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D-01 1.3419D+00 Trust test= 6.44D-01 RLast= 4.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.01745 0.02197 0.02368 0.02432 Eigenvalues --- 0.02619 0.02706 0.02940 0.04687 0.05096 Eigenvalues --- 0.05458 0.05720 0.07763 0.08451 0.09305 Eigenvalues --- 0.12678 0.13057 0.15468 0.15736 0.15857 Eigenvalues --- 0.16000 0.16000 0.16010 0.21907 0.22007 Eigenvalues --- 0.32140 0.34678 0.34890 0.34964 0.35051 Eigenvalues --- 0.35114 0.35252 0.35730 0.35936 0.36093 Eigenvalues --- 0.36149 0.42050 0.47435 0.50191 0.57389 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02516489D-02 EMin= 2.50130992D-03 Quartic linear search produced a step of -0.19069. Iteration 1 RMS(Cart)= 0.12927462 RMS(Int)= 0.00872018 Iteration 2 RMS(Cart)= 0.00980981 RMS(Int)= 0.00168974 Iteration 3 RMS(Cart)= 0.00007605 RMS(Int)= 0.00168892 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00168892 Iteration 1 RMS(Cart)= 0.00040040 RMS(Int)= 0.00005801 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00005972 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00005994 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 -0.00021 -0.00283 0.01244 0.00961 2.06462 R2 2.04604 -0.00034 -0.00018 0.00013 -0.00006 2.04598 R3 2.59868 0.02032 -0.00565 0.05509 0.04964 2.64832 R4 4.42623 -0.00745 0.00000 0.00000 0.00000 4.42623 R5 2.05142 0.00027 0.00145 -0.00600 -0.00455 2.04686 R6 2.05669 0.00060 -0.00081 0.00492 0.00411 2.06080 R7 2.62808 0.01096 -0.00618 0.04218 0.03510 2.66318 R8 3.77945 -0.00441 0.00000 0.00000 0.00000 3.77945 R9 2.64237 0.00910 0.01093 -0.03508 -0.02468 2.61770 R10 2.05740 -0.00001 0.00090 -0.00413 -0.00322 2.05417 R11 2.05575 0.00019 0.00031 -0.00101 -0.00070 2.05505 R12 2.05017 0.00072 0.00111 -0.00353 -0.00242 2.04775 R13 2.05514 0.00089 0.00011 0.00136 0.00147 2.05661 R14 2.63923 0.00473 -0.01024 0.05442 0.04454 2.68377 R15 2.05073 0.00074 -0.00226 0.01179 0.00953 2.06026 R16 2.04458 0.00129 -0.00080 0.00628 0.00548 2.05006 A1 1.99133 0.00100 -0.00238 0.00371 -0.00541 1.98592 A2 2.11443 -0.00178 0.00343 -0.03388 -0.03621 2.07822 A3 2.12269 -0.00139 0.00585 -0.04293 -0.04283 2.07985 A4 1.96767 -0.00126 0.00058 -0.00416 -0.00526 1.96241 A5 2.09515 -0.00416 0.00400 -0.05206 -0.04758 2.04757 A6 1.57628 0.01083 -0.00239 0.04907 0.04653 1.62280 A7 2.06785 0.00543 0.00645 0.00364 0.01078 2.07863 A8 1.77679 0.00285 -0.00402 0.03798 0.03607 1.81287 A9 1.86771 -0.01307 -0.01453 0.00453 -0.01330 1.85441 A10 2.09297 0.01874 0.00576 0.03062 0.03503 2.12799 A11 2.09882 -0.00971 0.00098 -0.02848 -0.02698 2.07183 A12 2.06474 -0.00763 -0.00358 0.00193 -0.00085 2.06388 A13 2.08384 0.00929 0.00506 -0.00910 -0.00729 2.07655 A14 2.10208 -0.00738 0.00032 -0.02161 -0.01989 2.08219 A15 2.06801 -0.00171 -0.00278 0.01451 0.01219 2.08020 A16 1.64455 0.01149 -0.00639 0.06712 0.06175 1.70630 A17 1.59979 0.00785 -0.00395 0.05121 0.04787 1.64766 A18 2.01118 -0.01897 -0.01673 -0.00391 -0.02340 1.98778 A19 1.97304 -0.00097 0.00169 -0.00993 -0.01072 1.96232 A20 2.07616 -0.00215 0.00429 -0.04537 -0.03983 2.03633 A21 2.05481 0.00392 0.00908 -0.01200 -0.00217 2.05264 A22 2.10968 -0.00013 0.00520 -0.02603 -0.02170 2.08797 A23 2.11264 -0.00181 0.00384 -0.02747 -0.02449 2.08814 A24 2.00371 0.00170 -0.00105 0.00979 0.00777 2.01148 D1 2.94140 0.00562 0.00133 0.09173 0.09089 3.03229 D2 0.04997 0.00025 -0.01655 0.07269 0.05525 0.10521 D3 -0.57025 -0.00124 0.03001 -0.14575 -0.11485 -0.68510 D4 2.82150 -0.00661 0.01214 -0.16480 -0.15050 2.67100 D5 0.70609 -0.00149 -0.02456 0.08828 0.06384 0.76992 D6 -2.69686 -0.00086 -0.01161 0.01952 0.00766 -2.68920 D7 -3.04183 -0.00183 -0.00160 -0.00702 -0.00742 -3.04925 D8 -0.16160 -0.00120 0.01136 -0.07578 -0.06359 -0.22519 D9 -1.04933 -0.00461 -0.01377 0.04688 0.03535 -1.01397 D10 1.83091 -0.00398 -0.00082 -0.02188 -0.02082 1.81009 D11 3.00292 0.00064 -0.00587 -0.09491 -0.09911 2.90381 D12 1.02621 0.00016 -0.00700 -0.09394 -0.10119 0.92503 D13 -1.10118 -0.00265 -0.01037 -0.10817 -0.11795 -1.21913 D14 1.02493 -0.00083 -0.00561 -0.10557 -0.11057 0.91436 D15 -0.95177 -0.00131 -0.00674 -0.10460 -0.11264 -1.06442 D16 -3.07917 -0.00412 -0.01011 -0.11883 -0.12941 3.07461 D17 -1.15647 -0.00241 -0.00480 -0.13160 -0.13562 -1.29209 D18 -3.13317 -0.00289 -0.00593 -0.13063 -0.13770 3.01231 D19 1.02262 -0.00569 -0.00930 -0.14486 -0.15447 0.86816 D20 -0.00668 -0.00684 -0.00658 -0.11541 -0.12158 -0.12826 D21 -2.89200 -0.00656 -0.01959 -0.04266 -0.06068 -2.95269 D22 2.88959 -0.00196 0.01132 -0.10117 -0.08984 2.79976 D23 0.00427 -0.00168 -0.00169 -0.02841 -0.02894 -0.02467 D24 1.71222 -0.00127 -0.01479 0.03451 0.01962 1.73184 D25 -1.80465 -0.00167 0.01914 -0.10153 -0.08224 -1.88689 D26 -2.63851 -0.00193 -0.03278 0.08955 0.05628 -2.58224 D27 0.12781 -0.00232 0.00116 -0.04649 -0.04558 0.08222 D28 -0.14649 -0.00098 -0.00349 -0.02172 -0.02499 -0.17148 D29 2.61983 -0.00137 0.03044 -0.15776 -0.12685 2.49298 Item Value Threshold Converged? Maximum Force 0.020280 0.000450 NO RMS Force 0.006143 0.000300 NO Maximum Displacement 0.380812 0.001800 NO RMS Displacement 0.128708 0.001200 NO Predicted change in Energy=-6.934868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021736 0.007295 0.050372 2 1 0 0.495193 -0.945305 -0.087495 3 1 0 -0.341855 0.186971 1.068925 4 6 0 -1.557280 2.364960 0.030626 5 1 0 -1.548920 1.919563 1.017932 6 1 0 -2.155492 3.275859 -0.010020 7 6 0 0.331899 1.097049 -0.756715 8 6 0 -0.367964 2.291968 -0.721907 9 1 0 1.041182 0.939540 -1.565247 10 1 0 -0.173561 3.042813 -1.484181 11 6 0 -2.773628 0.959259 -0.707278 12 1 0 -3.038349 1.463883 -1.628969 13 1 0 -3.527676 1.086323 0.067116 14 6 0 -2.166911 -0.318766 -0.831725 15 1 0 -2.343122 -1.075866 -0.067280 16 1 0 -1.923057 -0.703344 -1.816366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092552 0.000000 3 H 1.082686 1.822088 0.000000 4 C 2.813693 3.896723 2.701658 0.000000 5 H 2.631584 3.688880 2.112222 1.083153 0.000000 6 H 3.903854 4.985013 3.740940 1.090526 1.806697 7 C 1.401431 2.155395 2.148289 2.407592 2.713555 8 C 2.436394 3.409905 2.763833 1.409293 2.135505 9 H 2.146881 2.456521 3.068878 3.366101 3.787068 10 H 3.404742 4.278206 3.834385 2.160741 3.068203 11 C 3.008850 3.833625 3.108833 2.000000 2.323455 12 H 3.747238 4.546014 4.022464 2.399950 3.071177 13 H 3.668269 4.509422 3.458599 2.349192 2.348151 14 C 2.342261 2.834294 2.683107 2.884040 2.968714 15 H 2.564355 2.841388 2.625031 3.530781 3.283449 16 H 2.757670 2.982528 3.408484 3.599954 3.879803 6 7 8 9 10 6 H 0.000000 7 C 3.389968 0.000000 8 C 2.161037 1.385226 0.000000 9 H 4.253921 1.087021 2.127434 0.000000 10 H 2.481030 2.137919 1.087485 2.430212 0.000000 11 C 2.496977 3.108975 2.750190 3.910150 3.421275 12 H 2.585283 3.500567 2.939293 4.113584 3.274293 13 H 2.585131 3.946534 3.472738 4.853928 4.181442 14 C 3.687365 2.873014 3.172412 3.523244 3.962241 15 H 4.356144 3.514629 3.958799 4.214176 4.866017 16 H 4.376182 3.073940 3.547964 3.398359 4.147864 11 12 13 14 15 11 C 0.000000 12 H 1.083622 0.000000 13 H 1.088310 1.805185 0.000000 14 C 1.420190 2.138420 2.152643 0.000000 15 H 2.176388 3.061460 2.469067 1.090241 0.000000 16 H 2.172049 2.444559 3.053722 1.084843 1.836989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.777034 -1.318606 0.515860 2 1 0 0.969302 -2.385878 0.383074 3 1 0 0.570410 -1.036315 1.540471 4 6 0 0.042700 1.397476 0.493024 5 1 0 -0.045487 0.983490 1.490049 6 1 0 -0.247087 2.447970 0.451391 7 6 0 1.415207 -0.401289 -0.329879 8 6 0 1.119398 0.951642 -0.299479 9 1 0 2.007282 -0.780026 -1.159108 10 1 0 1.503720 1.596331 -1.086432 11 6 0 -1.576967 0.426858 -0.166204 12 1 0 -1.711487 0.977117 -1.089977 13 1 0 -2.222385 0.790035 0.631266 14 6 0 -1.399009 -0.977471 -0.280790 15 1 0 -1.767876 -1.633698 0.507835 16 1 0 -1.326565 -1.430683 -1.263762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032463 3.5851236 2.3585821 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8510110069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997962 -0.002730 -0.017913 -0.061182 Ang= -7.32 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=19629291. 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) = -234.542560057 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0106 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 -0.007270371 -0.008036631 -0.016085753 2 1 -0.001853414 0.002941926 0.000044538 3 1 -0.007623275 -0.001507645 0.000529196 4 6 -0.013946232 -0.008268726 -0.003610100 5 1 -0.000443345 0.000335798 0.003440770 6 1 0.001472035 -0.000130098 -0.000256010 7 6 0.003850457 0.003444714 0.000153835 8 6 0.001861610 -0.003087300 -0.004181619 9 1 0.002501791 -0.000342059 -0.000314032 10 1 0.000687548 0.000497173 -0.000177764 11 6 0.005403223 0.011596337 0.005432909 12 1 -0.001306514 0.000657029 -0.002638489 13 1 -0.001042657 -0.001990860 -0.000095534 14 6 0.015696191 0.001773914 0.020339786 15 1 -0.002892156 0.001333584 -0.003626407 16 1 0.004905109 0.000782845 0.001044674 ------------------------------------------------------------------- Cartesian Forces: Max 0.020339786 RMS 0.005991851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021380602 RMS 0.006930087 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.30D-03 DEPred=-6.93D-03 R= 1.88D-01 Trust test= 1.88D-01 RLast= 5.27D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.01985 0.02268 0.02387 0.02575 Eigenvalues --- 0.02767 0.02980 0.03328 0.04932 0.05085 Eigenvalues --- 0.05833 0.06771 0.07603 0.08931 0.09072 Eigenvalues --- 0.12711 0.14870 0.15270 0.15855 0.15957 Eigenvalues --- 0.16000 0.16005 0.18910 0.19987 0.22226 Eigenvalues --- 0.29655 0.34688 0.34903 0.34963 0.35055 Eigenvalues --- 0.35103 0.35262 0.35804 0.35980 0.36070 Eigenvalues --- 0.36171 0.42037 0.43401 0.50777 0.54405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63985809D-03 EMin= 3.82839085D-03 Quartic linear search produced a step of -0.42825. Iteration 1 RMS(Cart)= 0.17712994 RMS(Int)= 0.01289234 Iteration 2 RMS(Cart)= 0.01821322 RMS(Int)= 0.00230349 Iteration 3 RMS(Cart)= 0.00022191 RMS(Int)= 0.00230195 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00230195 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00230195 Iteration 1 RMS(Cart)= 0.00082953 RMS(Int)= 0.00010962 Iteration 2 RMS(Cart)= 0.00004173 RMS(Int)= 0.00011221 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00011247 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 -0.00345 -0.00412 0.00108 -0.00303 2.06159 R2 2.04598 0.00250 0.00002 0.00328 0.00331 2.04929 R3 2.64832 -0.00158 -0.02126 0.05754 0.03676 2.68509 R4 4.42623 -0.01639 0.00000 0.00000 0.00000 4.42623 R5 2.04686 0.00299 0.00195 0.00207 0.00402 2.05088 R6 2.06080 -0.00091 -0.00176 0.00252 0.00076 2.06155 R7 2.66318 0.01365 -0.01503 0.05568 0.03817 2.70135 R8 3.77945 -0.01711 0.00000 0.00000 0.00000 3.77945 R9 2.61770 0.00362 0.01057 0.00240 0.01139 2.62908 R10 2.05417 0.00192 0.00138 0.00079 0.00217 2.05634 R11 2.05505 0.00059 0.00030 0.00079 0.00109 2.05614 R12 2.04775 0.00287 0.00104 0.00415 0.00519 2.05294 R13 2.05661 0.00042 -0.00063 0.00330 0.00266 2.05927 R14 2.68377 -0.00131 -0.01908 0.03541 0.01769 2.70147 R15 2.06026 -0.00300 -0.00408 0.00336 -0.00072 2.05954 R16 2.05006 -0.00012 -0.00235 0.00592 0.00357 2.05363 A1 1.98592 -0.00043 0.00232 -0.00440 0.00101 1.98693 A2 2.07822 -0.00064 0.01550 -0.03648 -0.01838 2.05984 A3 2.07985 0.00475 0.01834 -0.02134 -0.00041 2.07944 A4 1.96241 0.00084 0.00225 -0.01161 -0.01026 1.95215 A5 2.04757 0.00446 0.02037 -0.03329 -0.01254 2.03504 A6 1.62280 -0.00931 -0.01992 0.05037 0.03113 1.65393 A7 2.07863 -0.00791 -0.00462 -0.00970 -0.01229 2.06634 A8 1.81287 0.00386 -0.01545 0.03810 0.02806 1.84093 A9 1.85441 0.00933 0.00569 -0.00180 -0.00470 1.84971 A10 2.12799 0.00731 -0.01500 0.10104 0.08154 2.20953 A11 2.07183 -0.00606 0.01156 -0.06421 -0.05102 2.02081 A12 2.06388 -0.00201 0.00037 -0.02583 -0.02355 2.04034 A13 2.07655 0.02138 0.00312 0.08975 0.08481 2.16136 A14 2.08219 -0.00648 0.00852 -0.05322 -0.04068 2.04151 A15 2.08020 -0.01393 -0.00522 -0.03012 -0.03227 2.04793 A16 1.70630 0.00376 -0.02644 0.07892 0.05401 1.76031 A17 1.64766 0.00979 -0.02050 0.07761 0.05857 1.70623 A18 1.98778 -0.01621 0.01002 -0.09470 -0.09064 1.89714 A19 1.96232 -0.00113 0.00459 -0.00860 -0.00556 1.95676 A20 2.03633 0.00705 0.01706 -0.01885 0.00019 2.03652 A21 2.05264 -0.00341 0.00093 -0.00772 -0.00427 2.04837 A22 2.08797 -0.00193 0.00929 -0.02116 -0.01113 2.07685 A23 2.08814 0.00278 0.01049 -0.01333 -0.00211 2.08604 A24 2.01148 -0.00047 -0.00333 0.01092 0.00842 2.01990 D1 3.03229 -0.00267 -0.03892 0.10885 0.06979 3.10208 D2 0.10521 0.00169 -0.02366 0.05294 0.03090 0.13612 D3 -0.68510 0.00411 0.04919 -0.00961 0.03795 -0.64716 D4 2.67100 0.00848 0.06445 -0.06553 -0.00094 2.67006 D5 0.76992 0.00587 -0.02734 0.06844 0.04165 0.81157 D6 -2.68920 0.00669 -0.00328 0.08533 0.08070 -2.60850 D7 -3.04925 0.00229 0.00318 -0.01925 -0.01281 -3.06206 D8 -0.22519 0.00310 0.02723 -0.00235 0.02625 -0.19895 D9 -1.01397 0.00967 -0.01514 0.02282 0.01238 -1.00159 D10 1.81009 0.01049 0.00892 0.03971 0.05144 1.86152 D11 2.90381 0.00108 0.04244 0.07310 0.11693 3.02074 D12 0.92503 -0.00009 0.04333 0.05648 0.09918 1.02421 D13 -1.21913 0.00433 0.05051 0.05640 0.10704 -1.11209 D14 0.91436 0.00229 0.04735 0.06408 0.11248 1.02684 D15 -1.06442 0.00112 0.04824 0.04747 0.09473 -0.96969 D16 3.07461 0.00554 0.05542 0.04739 0.10258 -3.10599 D17 -1.29209 0.00453 0.05808 0.05558 0.11393 -1.17816 D18 3.01231 0.00337 0.05897 0.03897 0.09618 3.10849 D19 0.86816 0.00778 0.06615 0.03888 0.10404 0.97219 D20 -0.12826 0.01282 0.05207 0.01666 0.07024 -0.05803 D21 -2.95269 0.01065 0.02599 0.00407 0.03249 -2.92020 D22 2.79976 0.00799 0.03847 0.06771 0.10646 2.90622 D23 -0.02467 0.00581 0.01239 0.05512 0.06872 0.04405 D24 1.73184 0.00252 -0.00840 0.02566 0.01748 1.74932 D25 -1.88689 0.00330 0.03522 -0.02654 0.00868 -1.87821 D26 -2.58224 0.00050 -0.02410 0.04719 0.02271 -2.55952 D27 0.08222 0.00127 0.01952 -0.00501 0.01391 0.09614 D28 -0.17148 0.00344 0.01070 -0.00349 0.00770 -0.16378 D29 2.49298 0.00421 0.05432 -0.05569 -0.00110 2.49188 Item Value Threshold Converged? Maximum Force 0.021591 0.000450 NO RMS Force 0.006409 0.000300 NO Maximum Displacement 0.558090 0.001800 NO RMS Displacement 0.179368 0.001200 NO Predicted change in Energy=-7.764947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071080 -0.128225 -0.105842 2 1 0 0.733233 -0.974618 -0.293822 3 1 0 -0.341050 -0.108358 0.897032 4 6 0 -1.621474 2.387802 0.031395 5 1 0 -1.639379 1.974643 1.034796 6 1 0 -2.171695 3.327773 -0.030534 7 6 0 0.354851 1.099832 -0.761791 8 6 0 -0.390828 2.271964 -0.686616 9 1 0 1.143628 1.065240 -1.510620 10 1 0 -0.163945 3.055558 -1.406603 11 6 0 -2.841458 1.003416 -0.740042 12 1 0 -2.996476 1.401065 -1.739062 13 1 0 -3.697317 1.182722 -0.089776 14 6 0 -2.202815 -0.272295 -0.648826 15 1 0 -2.486055 -0.948418 0.157668 16 1 0 -1.821575 -0.745901 -1.549571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090947 0.000000 3 H 1.084436 1.822807 0.000000 4 C 3.035451 4.117801 2.935921 0.000000 5 H 2.940880 4.011565 2.458360 1.085281 0.000000 6 H 4.120634 5.197932 4.002329 1.090928 1.802567 7 C 1.420886 2.159979 2.166955 2.488749 2.823114 8 C 2.512282 3.458048 2.859432 1.429493 2.147217 9 H 2.132633 2.410404 3.062416 3.431147 3.879599 10 H 3.447273 4.276159 3.917712 2.153631 3.050527 11 C 3.188369 4.109763 3.188745 2.000000 2.353364 12 H 3.796844 4.652238 4.034679 2.449244 3.140858 13 H 3.989944 4.932092 3.728969 2.403337 2.475260 14 C 2.342261 3.039682 2.425433 2.806559 2.863699 15 H 2.698350 3.250899 2.419382 3.448740 3.167096 16 H 2.459272 2.855917 2.929895 3.515621 3.756795 6 7 8 9 10 6 H 0.000000 7 C 3.447012 0.000000 8 C 2.171789 1.391251 0.000000 9 H 4.277976 1.088169 2.118896 0.000000 10 H 2.449230 2.123629 1.088061 2.383681 0.000000 11 C 2.520836 3.197837 2.760010 4.059375 3.438701 12 H 2.703985 3.503882 2.942024 4.159979 3.297136 13 H 2.632922 4.108350 3.532073 5.046519 4.210258 14 C 3.652908 2.904677 3.123776 3.705452 3.975654 15 H 4.291858 3.620977 3.933656 4.473545 4.885792 16 H 4.361751 2.960431 3.449527 3.474792 4.149610 11 12 13 14 15 11 C 0.000000 12 H 1.086368 0.000000 13 H 1.089720 1.805269 0.000000 14 C 1.429554 2.149103 2.159432 0.000000 15 H 2.177579 3.062382 2.463766 1.089863 0.000000 16 H 2.180737 2.454742 3.060882 1.086733 1.843153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243965 -1.138911 0.381025 2 1 0 1.919972 -1.975421 0.198180 3 1 0 0.826659 -1.123212 1.381831 4 6 0 -0.487735 1.351062 0.504351 5 1 0 -0.504213 0.939856 1.508579 6 1 0 -1.052036 2.282316 0.437627 7 6 0 1.512035 0.091939 -0.276290 8 6 0 0.748058 1.252617 -0.207387 9 1 0 2.304919 0.067865 -1.021184 10 1 0 0.966396 2.038045 -0.928018 11 6 0 -1.682482 -0.053608 -0.269914 12 1 0 -1.838688 0.339437 -1.270569 13 1 0 -2.544181 0.113917 0.375765 14 6 0 -1.024751 -1.319138 -0.172718 15 1 0 -1.301517 -1.997787 0.633903 16 1 0 -0.631852 -1.788776 -1.070526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3165194 3.5189268 2.2315436 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2897189618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986799 -0.011016 0.012493 -0.161091 Ang= -18.64 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=19629291. 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) = -234.538716836 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0113 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 -0.015113750 0.026652079 0.004249385 2 1 -0.008084935 -0.002026968 -0.004606072 3 1 0.001774880 0.000471009 0.001610711 4 6 -0.001661179 -0.017587561 -0.006551571 5 1 -0.001343834 -0.001244440 0.002388116 6 1 0.001496568 -0.000962448 -0.001849884 7 6 -0.001078998 -0.005168589 0.004273052 8 6 -0.004223782 -0.002678632 -0.001166065 9 1 0.000803691 0.001451108 -0.001680970 10 1 0.001801093 0.000333445 -0.000281089 11 6 0.018853291 0.006260789 0.008458725 12 1 0.001972557 0.001445326 -0.000481909 13 1 0.001674265 -0.001331063 0.001641943 14 6 0.007931674 -0.005899703 -0.005554849 15 1 0.002350089 0.001286701 -0.001862844 16 1 -0.007151630 -0.001001053 0.001413321 ------------------------------------------------------------------- Cartesian Forces: Max 0.026652079 RMS 0.006737169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038304913 RMS 0.010187701 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.84D-03 DEPred=-7.76D-03 R=-4.95D-01 Trust test=-4.95D-01 RLast= 4.28D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62551. Iteration 1 RMS(Cart)= 0.10575436 RMS(Int)= 0.00480387 Iteration 2 RMS(Cart)= 0.00886940 RMS(Int)= 0.00061059 Iteration 3 RMS(Cart)= 0.00002882 RMS(Int)= 0.00061032 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00061032 Iteration 1 RMS(Cart)= 0.00024775 RMS(Int)= 0.00003454 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00003547 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06159 -0.00254 0.00190 0.00000 0.00190 2.06349 R2 2.04929 0.00082 -0.00207 0.00000 -0.00207 2.04722 R3 2.68509 -0.01916 -0.02300 0.00000 -0.02313 2.66195 R4 4.42623 -0.01660 0.00000 0.00000 0.00000 4.42623 R5 2.05088 0.00270 -0.00252 0.00000 -0.00252 2.04837 R6 2.06155 -0.00148 -0.00047 0.00000 -0.00047 2.06108 R7 2.70135 -0.01166 -0.02388 0.00000 -0.02325 2.67810 R8 3.77945 -0.00553 0.00000 0.00000 0.00000 3.77945 R9 2.62908 -0.02229 -0.00712 0.00000 -0.00674 2.62234 R10 2.05634 0.00169 -0.00136 0.00000 -0.00136 2.05498 R11 2.05614 0.00080 -0.00068 0.00000 -0.00068 2.05546 R12 2.05294 0.00069 -0.00325 0.00000 -0.00325 2.04969 R13 2.05927 -0.00055 -0.00167 0.00000 -0.00167 2.05761 R14 2.70147 -0.00050 -0.01107 0.00000 -0.01137 2.69010 R15 2.05954 -0.00279 0.00045 0.00000 0.00045 2.05999 R16 2.05363 -0.00324 -0.00223 0.00000 -0.00223 2.05139 A1 1.98693 -0.00041 -0.00063 0.00000 -0.00058 1.98635 A2 2.05984 0.00534 0.01150 0.00000 0.01154 2.07138 A3 2.07944 -0.00133 0.00026 0.00000 0.00030 2.07974 A4 1.95215 0.00101 0.00642 0.00000 0.00683 1.95898 A5 2.03504 -0.00178 0.00784 0.00000 0.00769 2.04273 A6 1.65393 0.00262 -0.01947 0.00000 -0.01952 1.63441 A7 2.06634 -0.00073 0.00769 0.00000 0.00725 2.07359 A8 1.84093 -0.00830 -0.01755 0.00000 -0.01908 1.82185 A9 1.84971 0.00771 0.00294 0.00000 0.00520 1.85491 A10 2.20953 -0.03325 -0.05100 0.00000 -0.04992 2.15961 A11 2.02081 0.01918 0.03192 0.00000 0.03158 2.05239 A12 2.04034 0.01380 0.01473 0.00000 0.01428 2.05462 A13 2.16136 -0.02950 -0.05305 0.00000 -0.05097 2.11039 A14 2.04151 0.01377 0.02545 0.00000 0.02441 2.06592 A15 2.04793 0.01515 0.02019 0.00000 0.01955 2.06748 A16 1.76031 -0.01255 -0.03379 0.00000 -0.03430 1.72601 A17 1.70623 -0.01547 -0.03664 0.00000 -0.03713 1.66910 A18 1.89714 0.03830 0.05670 0.00000 0.05851 1.95565 A19 1.95676 0.00508 0.00348 0.00000 0.00418 1.96094 A20 2.03652 -0.00871 -0.00012 0.00000 -0.00069 2.03583 A21 2.04837 -0.00501 0.00267 0.00000 0.00207 2.05045 A22 2.07685 0.00188 0.00696 0.00000 0.00697 2.08381 A23 2.08604 -0.00223 0.00132 0.00000 0.00132 2.08736 A24 2.01990 -0.00088 -0.00527 0.00000 -0.00526 2.01464 D1 3.10208 -0.00801 -0.04365 0.00000 -0.04335 3.05873 D2 0.13612 -0.00811 -0.01933 0.00000 -0.01961 0.11651 D3 -0.64716 -0.00186 -0.02374 0.00000 -0.02346 -0.67061 D4 2.67006 -0.00197 0.00059 0.00000 0.00029 2.67035 D5 0.81157 -0.00258 -0.02605 0.00000 -0.02624 0.78533 D6 -2.60850 -0.00214 -0.05048 0.00000 -0.05017 -2.65867 D7 -3.06206 -0.00422 0.00801 0.00000 0.00707 -3.05499 D8 -0.19895 -0.00377 -0.01642 0.00000 -0.01686 -0.21580 D9 -1.00159 -0.00949 -0.00775 0.00000 -0.00917 -1.01076 D10 1.86152 -0.00904 -0.03217 0.00000 -0.03310 1.82842 D11 3.02074 -0.00291 -0.07314 0.00000 -0.07364 2.94710 D12 1.02421 -0.00104 -0.06204 0.00000 -0.06188 0.96233 D13 -1.11209 -0.00230 -0.06695 0.00000 -0.06711 -1.17920 D14 1.02684 -0.00308 -0.07035 0.00000 -0.07067 0.95617 D15 -0.96969 -0.00121 -0.05925 0.00000 -0.05891 -1.02860 D16 -3.10599 -0.00247 -0.06417 0.00000 -0.06414 3.11305 D17 -1.17816 -0.00184 -0.07126 0.00000 -0.07142 -1.24958 D18 3.10849 0.00002 -0.06016 0.00000 -0.05965 3.04884 D19 0.97219 -0.00123 -0.06508 0.00000 -0.06488 0.90731 D20 -0.05803 -0.00673 -0.04393 0.00000 -0.04441 -0.10244 D21 -2.92020 -0.00694 -0.02032 0.00000 -0.02116 -2.94136 D22 2.90622 -0.00623 -0.06659 0.00000 -0.06667 2.83955 D23 0.04405 -0.00644 -0.04298 0.00000 -0.04342 0.00063 D24 1.74932 -0.00142 -0.01093 0.00000 -0.01093 1.73839 D25 -1.87821 -0.00445 -0.00543 0.00000 -0.00543 -1.88364 D26 -2.55952 0.00413 -0.01421 0.00000 -0.01403 -2.57355 D27 0.09614 0.00111 -0.00870 0.00000 -0.00852 0.08761 D28 -0.16378 -0.00502 -0.00481 0.00000 -0.00499 -0.16877 D29 2.49188 -0.00805 0.00069 0.00000 0.00051 2.49239 Item Value Threshold Converged? Maximum Force 0.039060 0.000450 NO RMS Force 0.010111 0.000300 NO Maximum Displacement 0.343534 0.001800 NO RMS Displacement 0.110832 0.001200 NO Predicted change in Energy=-1.988056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017509 -0.045860 -0.006023 2 1 0 0.593126 -0.959753 -0.166715 3 1 0 -0.339107 0.073432 1.009961 4 6 0 -1.582207 2.374003 0.030147 5 1 0 -1.584565 1.941673 1.024146 6 1 0 -2.162599 3.296048 -0.020384 7 6 0 0.344041 1.099779 -0.757800 8 6 0 -0.375837 2.285101 -0.708223 9 1 0 1.085038 0.990575 -1.546183 10 1 0 -0.169708 3.048319 -1.455285 11 6 0 -2.802154 0.977322 -0.718860 12 1 0 -3.025188 1.443444 -1.672512 13 1 0 -3.596360 1.126661 0.010868 14 6 0 -2.183714 -0.304076 -0.763736 15 1 0 -2.401779 -1.031101 0.018695 16 1 0 -1.887771 -0.723368 -1.720309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091951 0.000000 3 H 1.083342 1.822387 0.000000 4 C 2.901057 3.985568 2.792482 0.000000 5 H 2.752849 3.818214 2.245371 1.083950 0.000000 6 H 3.990166 5.072206 3.843434 1.090677 1.805408 7 C 1.408645 2.157104 2.155239 2.440274 2.757469 8 C 2.466006 3.429460 2.800890 1.417188 2.140110 9 H 2.141473 2.438993 3.066465 3.393064 3.825959 10 H 3.421894 4.278665 3.867310 2.157861 3.061709 11 C 3.083105 3.947791 3.142044 2.000000 2.334645 12 H 3.775344 4.597280 4.035793 2.418095 3.097676 13 H 3.799360 4.683637 3.566115 2.369186 2.395474 14 C 2.342261 2.914994 2.586714 2.857300 2.932386 15 H 2.612329 3.001487 2.541105 3.502365 3.242862 16 H 2.651016 2.936730 3.238460 3.570878 3.837501 6 7 8 9 10 6 H 0.000000 7 C 3.413300 0.000000 8 C 2.165099 1.387685 0.000000 9 H 4.265022 1.087451 2.124177 0.000000 10 H 2.468182 2.132424 1.087701 2.411838 0.000000 11 C 2.504673 3.148818 2.756341 3.974280 3.429449 12 H 2.627875 3.508063 2.942329 4.137029 3.282770 13 H 2.600554 4.014764 3.497262 4.935424 4.193366 14 C 3.676126 2.891434 3.158376 3.601816 3.971525 15 H 4.333930 3.561337 3.953485 4.323645 4.878158 16 H 4.372754 3.038301 3.515842 3.435915 4.153023 11 12 13 14 15 11 C 0.000000 12 H 1.084650 0.000000 13 H 1.088838 1.805646 0.000000 14 C 1.423538 2.141910 2.154667 0.000000 15 H 2.176706 3.061404 2.466379 1.090099 0.000000 16 H 2.175164 2.447667 3.055954 1.085551 1.839304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.972220 -1.262643 0.465141 2 1 0 1.374642 -2.265176 0.305953 3 1 0 0.665339 -1.071640 1.486400 4 6 0 -0.176580 1.401047 0.499006 5 1 0 -0.232141 0.986530 1.499024 6 1 0 -0.587085 2.410184 0.447017 7 6 0 1.477583 -0.200379 -0.309768 8 6 0 0.978297 1.093515 -0.262641 9 1 0 2.169733 -0.446604 -1.111549 10 1 0 1.298129 1.800560 -1.024801 11 6 0 -1.639529 0.232700 -0.204375 12 1 0 -1.798948 0.720545 -1.159916 13 1 0 -2.378339 0.527160 0.539280 14 6 0 -1.256839 -1.137881 -0.243320 15 1 0 -1.581259 -1.806822 0.553917 16 1 0 -1.060985 -1.612889 -1.199578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521076 3.5639217 2.3029302 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7180527685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997704 -0.004467 0.005247 -0.067376 Ang= -7.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995502 0.006573 -0.007253 0.094231 Ang= 10.87 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.545032826 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0109 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 -0.013139602 0.005064966 -0.009273808 2 1 -0.004472691 0.001183778 -0.001422178 3 1 -0.004097501 -0.000630514 0.000944420 4 6 -0.009136823 -0.012898209 -0.004780626 5 1 -0.000526069 -0.000455988 0.003285690 6 1 0.001453915 -0.000557563 -0.000818417 7 6 0.001139242 0.001410012 0.001509052 8 6 -0.000221460 -0.003736939 -0.003016918 9 1 0.001938012 0.000412819 -0.000782242 10 1 0.001137392 0.000428043 -0.000258274 11 6 0.010815216 0.010506541 0.006521098 12 1 -0.000084795 0.000860305 -0.001883537 13 1 -0.000063270 -0.001670205 0.000361593 14 6 0.015916549 -0.001276409 0.011474267 15 1 -0.001099368 0.001202589 -0.003278940 16 1 0.000441254 0.000156773 0.001418821 ------------------------------------------------------------------- Cartesian Forces: Max 0.015916549 RMS 0.005257957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019250775 RMS 0.004190963 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.02030 0.02335 0.02369 0.02598 Eigenvalues --- 0.02891 0.02994 0.03732 0.05038 0.05219 Eigenvalues --- 0.05915 0.06816 0.07611 0.08668 0.09100 Eigenvalues --- 0.12593 0.15189 0.15515 0.15882 0.15954 Eigenvalues --- 0.15998 0.16009 0.18749 0.21976 0.28114 Eigenvalues --- 0.34666 0.34843 0.34957 0.35034 0.35048 Eigenvalues --- 0.35244 0.35779 0.35843 0.36015 0.36083 Eigenvalues --- 0.38165 0.42599 0.49486 0.53494 0.65855 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37760305D-03 EMin= 4.28802482D-03 Quartic linear search produced a step of -0.00094. Iteration 1 RMS(Cart)= 0.03621334 RMS(Int)= 0.00128560 Iteration 2 RMS(Cart)= 0.00141334 RMS(Int)= 0.00043135 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00043134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043134 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06349 -0.00314 0.00000 -0.00842 -0.00842 2.05507 R2 2.04722 0.00217 0.00000 0.00388 0.00388 2.05110 R3 2.66195 -0.00734 -0.00001 -0.01118 -0.01120 2.65076 R4 4.42623 -0.01925 0.00000 0.00000 0.00000 4.42623 R5 2.04837 0.00320 0.00000 0.00774 0.00774 2.05611 R6 2.06108 -0.00121 0.00000 -0.00293 -0.00293 2.05815 R7 2.67810 0.00309 -0.00001 0.00110 0.00109 2.67919 R8 3.77945 -0.01327 0.00000 0.00000 0.00000 3.77945 R9 2.62234 -0.00835 0.00000 -0.00503 -0.00504 2.61731 R10 2.05498 0.00185 0.00000 0.00449 0.00449 2.05947 R11 2.05546 0.00069 0.00000 0.00175 0.00175 2.05721 R12 2.04969 0.00204 0.00000 0.00506 0.00506 2.05475 R13 2.05761 0.00006 0.00000 0.00042 0.00042 2.05803 R14 2.69010 0.00050 -0.00001 -0.00643 -0.00644 2.68366 R15 2.05999 -0.00294 0.00000 -0.00730 -0.00730 2.05268 R16 2.05139 -0.00119 0.00000 -0.00288 -0.00288 2.04851 A1 1.98635 -0.00019 0.00000 0.01206 0.00992 1.99627 A2 2.07138 0.00177 0.00001 0.02254 0.02062 2.09200 A3 2.07974 0.00198 0.00000 0.02277 0.02084 2.10059 A4 1.95898 0.00074 0.00000 -0.00049 -0.00046 1.95852 A5 2.04273 0.00195 0.00000 0.01283 0.01276 2.05549 A6 1.63441 -0.00396 -0.00001 0.00359 0.00345 1.63786 A7 2.07359 -0.00445 0.00000 -0.01740 -0.01737 2.05622 A8 1.82185 -0.00003 -0.00001 -0.00476 -0.00476 1.81709 A9 1.85491 0.00656 0.00000 0.01065 0.01061 1.86552 A10 2.15961 -0.01106 -0.00003 -0.02560 -0.02564 2.13396 A11 2.05239 0.00521 0.00002 0.01382 0.01381 2.06620 A12 2.05462 0.00527 0.00001 0.00980 0.00978 2.06440 A13 2.11039 -0.00195 -0.00003 0.00097 0.00077 2.11116 A14 2.06592 0.00283 0.00002 0.00954 0.00938 2.07530 A15 2.06748 -0.00075 0.00001 -0.00123 -0.00143 2.06604 A16 1.72601 -0.00248 -0.00002 -0.00467 -0.00471 1.72130 A17 1.66910 0.00048 -0.00002 0.00336 0.00336 1.67247 A18 1.95565 0.00394 0.00003 0.00645 0.00649 1.96214 A19 1.96094 0.00082 0.00000 0.00427 0.00428 1.96522 A20 2.03583 0.00126 0.00000 0.00572 0.00571 2.04154 A21 2.05045 -0.00356 0.00000 -0.01350 -0.01350 2.03695 A22 2.08381 -0.00057 0.00000 0.00058 0.00059 2.08440 A23 2.08736 0.00087 0.00000 0.00246 0.00246 2.08982 A24 2.01464 -0.00059 0.00000 -0.00397 -0.00397 2.01067 D1 3.05873 -0.00466 -0.00002 -0.07034 -0.07077 2.98796 D2 0.11651 -0.00188 -0.00001 -0.05994 -0.06035 0.05616 D3 -0.67061 0.00179 -0.00001 0.03836 0.03874 -0.63187 D4 2.67035 0.00457 0.00000 0.04875 0.04916 2.71951 D5 0.78533 0.00248 -0.00001 -0.00509 -0.00510 0.78023 D6 -2.65867 0.00289 -0.00003 0.02941 0.02948 -2.62919 D7 -3.05499 0.00024 0.00001 -0.01243 -0.01248 -3.06747 D8 -0.21580 0.00065 -0.00001 0.02206 0.02210 -0.19370 D9 -1.01076 0.00253 0.00000 -0.02103 -0.02114 -1.03190 D10 1.82842 0.00294 -0.00002 0.01347 0.01344 1.84187 D11 2.94710 -0.00002 -0.00004 -0.00783 -0.00789 2.93921 D12 0.96233 -0.00052 -0.00004 -0.01211 -0.01216 0.95018 D13 -1.17920 0.00180 -0.00004 -0.00094 -0.00100 -1.18020 D14 0.95617 0.00044 -0.00004 -0.00754 -0.00758 0.94858 D15 -1.02860 -0.00006 -0.00003 -0.01183 -0.01185 -1.04045 D16 3.11305 0.00225 -0.00004 -0.00066 -0.00070 3.11235 D17 -1.24958 0.00216 -0.00004 0.00977 0.00975 -1.23983 D18 3.04884 0.00166 -0.00003 0.00549 0.00548 3.05432 D19 0.90731 0.00398 -0.00004 0.01666 0.01663 0.92394 D20 -0.10244 0.00513 -0.00002 0.05256 0.05247 -0.04996 D21 -2.94136 0.00412 -0.00001 0.01622 0.01624 -2.92511 D22 2.83955 0.00234 -0.00004 0.04258 0.04250 2.88204 D23 0.00063 0.00133 -0.00002 0.00623 0.00627 0.00689 D24 1.73839 0.00148 -0.00001 0.00488 0.00485 1.74323 D25 -1.88364 0.00067 0.00000 0.00165 0.00163 -1.88201 D26 -2.57355 0.00191 -0.00001 0.00717 0.00718 -2.56637 D27 0.08761 0.00111 -0.00001 0.00395 0.00396 0.09157 D28 -0.16877 0.00031 0.00000 0.00435 0.00436 -0.16442 D29 2.49239 -0.00050 0.00000 0.00112 0.00114 2.49353 Item Value Threshold Converged? Maximum Force 0.010711 0.000450 NO RMS Force 0.003144 0.000300 NO Maximum Displacement 0.155134 0.001800 NO RMS Displacement 0.036505 0.001200 NO Predicted change in Energy=-1.224833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017659 -0.018861 -0.026435 2 1 0 0.542453 -0.956436 -0.194337 3 1 0 -0.421200 0.078205 0.961525 4 6 0 -1.571285 2.363367 0.027811 5 1 0 -1.572617 1.941310 1.030663 6 1 0 -2.151798 3.282898 -0.032729 7 6 0 0.376092 1.122939 -0.758174 8 6 0 -0.367687 2.290608 -0.717918 9 1 0 1.145909 1.027203 -1.523638 10 1 0 -0.158410 3.063029 -1.455943 11 6 0 -2.796170 0.964062 -0.708126 12 1 0 -3.021978 1.431251 -1.663651 13 1 0 -3.586310 1.111221 0.026772 14 6 0 -2.190869 -0.320052 -0.746070 15 1 0 -2.416130 -1.039561 0.035895 16 1 0 -1.898933 -0.748983 -1.697860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087496 0.000000 3 H 1.085396 1.826233 0.000000 4 C 2.864035 3.941869 2.723321 0.000000 5 H 2.736549 3.790920 2.191278 1.088047 0.000000 6 H 3.950720 5.025640 3.775389 1.089127 1.807239 7 C 1.402720 2.160876 2.164373 2.438998 2.768959 8 C 2.441370 3.412593 2.778151 1.417764 2.152069 9 H 2.146815 2.462930 3.087469 3.402275 3.840628 10 H 3.401843 4.270709 3.849985 2.165010 3.072693 11 C 3.057527 3.885704 3.035286 2.000000 2.339975 12 H 3.744689 4.534876 3.935267 2.415449 3.101634 13 H 3.777368 4.622854 3.458151 2.372382 2.398293 14 C 2.342261 2.860148 2.491228 2.860684 2.941559 15 H 2.639894 2.968692 2.466969 3.506243 3.253716 16 H 2.645764 2.874716 3.152819 3.573795 3.845646 6 7 8 9 10 6 H 0.000000 7 C 3.403222 0.000000 8 C 2.153409 1.385020 0.000000 9 H 4.264486 1.089825 2.129871 0.000000 10 H 2.459161 2.129911 1.088628 2.418764 0.000000 11 C 2.499675 3.176632 2.767192 4.026044 3.452922 12 H 2.616431 3.530131 2.945872 4.189766 3.302403 13 H 2.603373 4.039419 3.507856 4.980435 4.214084 14 C 3.673095 2.944768 3.184389 3.681548 4.009993 15 H 4.331077 3.619869 3.981756 4.403610 4.914684 16 H 4.369515 3.092384 3.541767 3.529342 4.197544 11 12 13 14 15 11 C 0.000000 12 H 1.087328 0.000000 13 H 1.089060 1.810640 0.000000 14 C 1.420132 2.144705 2.143147 0.000000 15 H 2.170830 3.059480 2.448523 1.086234 0.000000 16 H 2.172355 2.452717 3.046629 1.084027 1.832440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.851627 -1.317263 0.458939 2 1 0 1.110355 -2.361431 0.299504 3 1 0 0.464014 -1.097851 1.448736 4 6 0 -0.056244 1.398849 0.493591 5 1 0 -0.157665 1.002718 1.501876 6 1 0 -0.375873 2.437774 0.425255 7 6 0 1.489250 -0.317435 -0.290330 8 6 0 1.078220 1.004840 -0.259937 9 1 0 2.198908 -0.620012 -1.060103 10 1 0 1.474973 1.687320 -1.009549 11 6 0 -1.612924 0.362137 -0.214911 12 1 0 -1.718343 0.861921 -1.174799 13 1 0 -2.329028 0.719336 0.523774 14 6 0 -1.366032 -1.036136 -0.240447 15 1 0 -1.763869 -1.662896 0.552523 16 1 0 -1.206848 -1.536829 -1.188646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4235537 3.5242727 2.2946273 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8788935209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 0.001068 0.004674 0.042895 Ang= 4.95 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=19629291. 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) = -234.546220110 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0108 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 -0.017871604 -0.001980956 -0.005412824 2 1 -0.000292435 0.000378966 -0.000144257 3 1 0.000710507 0.000386297 -0.000173827 4 6 -0.009199631 -0.011378724 -0.005013320 5 1 0.000420999 0.000359481 0.000322777 6 1 0.000203949 0.000139527 -0.000116682 7 6 -0.000368005 -0.000559697 -0.000719037 8 6 -0.000102943 -0.000387916 -0.000665638 9 1 0.000142249 -0.000040514 0.000421191 10 1 -0.000015156 0.000467620 0.000513675 11 6 0.008604932 0.011881842 0.005131329 12 1 0.000118573 -0.000103739 -0.000158743 13 1 -0.000221379 -0.000278115 -0.000063443 14 6 0.017826093 0.001351381 0.006522434 15 1 -0.000455712 -0.000168550 -0.000532844 16 1 0.000499563 -0.000066904 0.000089208 ------------------------------------------------------------------- Cartesian Forces: Max 0.017871604 RMS 0.005000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018482923 RMS 0.002873058 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -1.19D-03 DEPred=-1.22D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.2426D-01 4.6396D-01 Trust test= 9.69D-01 RLast= 1.55D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.02044 0.02247 0.02395 0.02563 Eigenvalues --- 0.02890 0.02981 0.03753 0.04992 0.05254 Eigenvalues --- 0.05867 0.06500 0.07605 0.08672 0.09195 Eigenvalues --- 0.12503 0.15255 0.15577 0.15873 0.15956 Eigenvalues --- 0.15998 0.16064 0.18764 0.21725 0.28274 Eigenvalues --- 0.34696 0.34757 0.34959 0.35009 0.35051 Eigenvalues --- 0.35242 0.35756 0.35837 0.36009 0.36083 Eigenvalues --- 0.38806 0.42466 0.49744 0.52305 0.63733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30580512D-04 EMin= 4.58049356D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.04019332 RMS(Int)= 0.00086078 Iteration 2 RMS(Cart)= 0.00101412 RMS(Int)= 0.00013575 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00013575 Iteration 1 RMS(Cart)= 0.00005666 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 -0.00045 0.00000 -0.00292 -0.00292 2.05215 R2 2.05110 -0.00041 0.00000 -0.00049 -0.00049 2.05061 R3 2.65076 -0.00096 0.00000 -0.00071 -0.00067 2.65009 R4 4.42623 -0.01848 0.00000 0.00000 0.00000 4.42623 R5 2.05611 0.00016 0.00000 0.00204 0.00204 2.05815 R6 2.05815 0.00002 0.00000 -0.00040 -0.00040 2.05775 R7 2.67919 -0.00008 0.00000 0.00116 0.00102 2.68020 R8 3.77945 -0.01460 0.00000 0.00000 0.00000 3.77945 R9 2.61731 -0.00060 0.00000 -0.00137 -0.00145 2.61586 R10 2.05947 -0.00019 0.00000 0.00033 0.00032 2.05980 R11 2.05721 -0.00002 0.00000 0.00034 0.00034 2.05755 R12 2.05475 0.00007 0.00000 0.00133 0.00133 2.05608 R13 2.05803 0.00008 0.00000 0.00051 0.00051 2.05854 R14 2.68366 0.00132 0.00000 0.00233 0.00239 2.68605 R15 2.05268 -0.00018 0.00000 -0.00174 -0.00174 2.05095 R16 2.04851 0.00008 0.00000 -0.00009 -0.00009 2.04843 A1 1.99627 0.00032 0.00000 0.00090 0.00089 1.99717 A2 2.09200 0.00008 0.00000 0.00071 0.00070 2.09270 A3 2.10059 -0.00062 0.00000 -0.00392 -0.00393 2.09666 A4 1.95852 -0.00009 0.00000 0.00105 0.00096 1.95948 A5 2.05549 0.00030 0.00000 0.00219 0.00228 2.05777 A6 1.63786 0.00079 0.00000 0.01225 0.01227 1.65013 A7 2.05622 -0.00026 0.00000 -0.00426 -0.00415 2.05206 A8 1.81709 0.00058 0.00000 0.00384 0.00412 1.82121 A9 1.86552 -0.00116 0.00000 -0.01261 -0.01313 1.85239 A10 2.13396 -0.00127 0.00000 -0.00579 -0.00608 2.12788 A11 2.06620 0.00055 0.00000 0.00424 0.00427 2.07047 A12 2.06440 0.00076 0.00000 0.00551 0.00556 2.06996 A13 2.11116 -0.00065 0.00000 -0.00474 -0.00519 2.10597 A14 2.07530 -0.00014 0.00000 -0.00075 -0.00049 2.07481 A15 2.06604 0.00076 0.00000 0.00544 0.00561 2.07166 A16 1.72130 -0.00028 0.00000 0.00097 0.00109 1.72239 A17 1.67247 0.00073 0.00000 0.01077 0.01092 1.68338 A18 1.96214 -0.00022 0.00000 -0.00867 -0.00909 1.95305 A19 1.96522 0.00005 0.00000 0.00190 0.00184 1.96706 A20 2.04154 0.00026 0.00000 -0.00148 -0.00143 2.04011 A21 2.03695 -0.00044 0.00000 -0.00165 -0.00155 2.03540 A22 2.08440 -0.00008 0.00000 -0.00047 -0.00047 2.08393 A23 2.08982 0.00032 0.00000 0.00110 0.00109 2.09091 A24 2.01067 -0.00025 0.00000 -0.00167 -0.00167 2.00900 D1 2.98796 0.00003 0.00001 -0.00338 -0.00342 2.98453 D2 0.05616 -0.00028 0.00001 -0.02614 -0.02608 0.03008 D3 -0.63187 -0.00041 -0.00001 -0.00861 -0.00867 -0.64055 D4 2.71951 -0.00072 -0.00001 -0.03138 -0.03133 2.68818 D5 0.78023 0.00027 0.00000 0.00657 0.00662 0.78685 D6 -2.62919 0.00027 -0.00001 0.00723 0.00717 -2.62202 D7 -3.06747 0.00017 0.00000 0.00552 0.00570 -3.06177 D8 -0.19370 0.00017 0.00000 0.00618 0.00625 -0.18745 D9 -1.03190 -0.00010 0.00000 -0.00148 -0.00114 -1.03305 D10 1.84187 -0.00011 0.00000 -0.00082 -0.00059 1.84128 D11 2.93921 0.00027 0.00000 0.06590 0.06597 3.00519 D12 0.95018 0.00012 0.00000 0.06150 0.06153 1.01171 D13 -1.18020 0.00030 0.00000 0.06074 0.06080 -1.11940 D14 0.94858 0.00001 0.00000 0.06034 0.06034 1.00893 D15 -1.04045 -0.00014 0.00000 0.05594 0.05590 -0.98455 D16 3.11235 0.00004 0.00000 0.05518 0.05517 -3.11566 D17 -1.23983 0.00061 0.00000 0.06981 0.06977 -1.17006 D18 3.05432 0.00046 0.00000 0.06541 0.06533 3.11964 D19 0.92394 0.00064 0.00000 0.06465 0.06459 0.98853 D20 -0.04996 -0.00058 -0.00001 -0.03957 -0.03947 -0.08943 D21 -2.92511 -0.00045 0.00000 -0.03931 -0.03911 -2.96423 D22 2.88204 -0.00029 -0.00001 -0.01697 -0.01697 2.86508 D23 0.00689 -0.00016 0.00000 -0.01671 -0.01661 -0.00972 D24 1.74323 0.00067 0.00000 0.01400 0.01400 1.75724 D25 -1.88201 0.00058 0.00000 0.01115 0.01115 -1.87086 D26 -2.56637 0.00032 0.00000 0.00796 0.00790 -2.55847 D27 0.09157 0.00022 0.00000 0.00510 0.00505 0.09662 D28 -0.16442 0.00016 0.00000 0.00714 0.00719 -0.15722 D29 2.49353 0.00006 0.00000 0.00428 0.00434 2.49786 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.116114 0.001800 NO RMS Displacement 0.040284 0.001200 NO Predicted change in Energy=-1.709521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020677 -0.011778 -0.030658 2 1 0 0.525946 -0.955074 -0.215558 3 1 0 -0.369487 0.098585 0.975876 4 6 0 -1.570995 2.352553 0.046305 5 1 0 -1.563897 1.914428 1.043397 6 1 0 -2.149371 3.274228 0.004648 7 6 0 0.360462 1.122398 -0.782207 8 6 0 -0.374672 2.293283 -0.713220 9 1 0 1.113511 1.024414 -1.564134 10 1 0 -0.170989 3.081837 -1.435855 11 6 0 -2.789283 0.967563 -0.726725 12 1 0 -2.960559 1.423895 -1.699473 13 1 0 -3.614599 1.130540 -0.034674 14 6 0 -2.196520 -0.324308 -0.718080 15 1 0 -2.474795 -1.033028 0.055345 16 1 0 -1.856704 -0.767335 -1.647201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085952 0.000000 3 H 1.085135 1.825242 0.000000 4 C 2.851212 3.925065 2.718106 0.000000 5 H 2.715647 3.766491 2.174503 1.089127 0.000000 6 H 3.938045 5.009272 3.767756 1.088916 1.808545 7 C 1.402368 2.159715 2.161452 2.435208 2.768266 8 C 2.436288 3.407433 2.769435 1.418302 2.154876 9 H 2.149309 2.466224 3.083519 3.400594 3.841856 10 H 3.403200 4.274517 3.841307 2.165333 3.074041 11 C 3.056058 3.866337 3.083729 2.000000 2.351905 12 H 3.705923 4.474060 3.953175 2.416823 3.116829 13 H 3.810530 4.639678 3.552027 2.382476 2.445832 14 C 2.342261 2.839404 2.527128 2.853271 2.918039 15 H 2.697727 3.013953 2.561298 3.504154 3.239364 16 H 2.590103 2.786013 3.137222 3.561361 3.810106 6 7 8 9 10 6 H 0.000000 7 C 3.398349 0.000000 8 C 2.151081 1.384251 0.000000 9 H 4.262528 1.089997 2.132785 0.000000 10 H 2.454803 2.132861 1.088809 2.428865 0.000000 11 C 2.503018 3.154036 2.754644 3.992028 3.439257 12 H 2.643064 3.458534 2.900921 4.095845 3.255760 13 H 2.596889 4.044747 3.508493 4.970466 4.198728 14 C 3.670698 2.938576 3.189191 3.673032 4.027382 15 H 4.319829 3.658694 4.008186 4.442040 4.946040 16 H 4.375899 3.038936 3.526489 3.469790 4.207426 11 12 13 14 15 11 C 0.000000 12 H 1.088031 0.000000 13 H 1.089332 1.812562 0.000000 14 C 1.421398 2.145484 2.143496 0.000000 15 H 2.170921 3.058074 2.447097 1.085314 0.000000 16 H 2.174132 2.454122 3.048339 1.083981 1.830653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.839090 -1.322158 0.459214 2 1 0 1.064183 -2.370190 0.285280 3 1 0 0.501047 -1.096738 1.465411 4 6 0 -0.040357 1.389563 0.509749 5 1 0 -0.147388 0.978297 1.512546 6 1 0 -0.343193 2.434223 0.457665 7 6 0 1.472698 -0.334254 -0.308395 8 6 0 1.088435 0.994424 -0.252665 9 1 0 2.164524 -0.644930 -1.091307 10 1 0 1.496325 1.687854 -0.986346 11 6 0 -1.597713 0.384064 -0.240994 12 1 0 -1.643354 0.858288 -1.219176 13 1 0 -2.341740 0.776031 0.451414 14 6 0 -1.383085 -1.020833 -0.217045 15 1 0 -1.840392 -1.616388 0.566593 16 1 0 -1.184427 -1.551283 -1.141260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4277045 3.5345275 2.3076835 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0753327760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000212 0.000561 0.006263 Ang= 0.72 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=19629291. 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) = -234.546123001 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0108 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 -0.018615907 -0.003227676 -0.005395169 2 1 0.000682946 -0.000324488 0.000025581 3 1 -0.000519118 -0.000034793 -0.000249450 4 6 -0.010289873 -0.011062403 -0.005161181 5 1 -0.000160976 0.000388218 -0.000575253 6 1 0.000033763 0.000375168 0.000149194 7 6 0.001218413 0.000561855 0.000775047 8 6 0.000110437 -0.000644373 -0.001326589 9 1 -0.000111247 0.000005335 0.000371988 10 1 -0.000295235 -0.000093938 0.000080095 11 6 0.009131609 0.012105231 0.005971045 12 1 0.000022915 -0.000004975 0.000583785 13 1 -0.000082125 -0.000138672 -0.000083640 14 6 0.019336377 0.002630357 0.003990523 15 1 0.001017089 -0.000232492 0.001089822 16 1 -0.001479066 -0.000302353 -0.000245797 ------------------------------------------------------------------- Cartesian Forces: Max 0.019336377 RMS 0.005233500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018719121 RMS 0.003059660 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= 9.71D-05 DEPred=-1.71D-04 R=-5.68D-01 Trust test=-5.68D-01 RLast= 2.04D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Eigenvalues --- 0.00765 0.01888 0.02098 0.02443 0.02888 Eigenvalues --- 0.02958 0.03525 0.03907 0.05074 0.05480 Eigenvalues --- 0.05762 0.06168 0.07502 0.08730 0.09213 Eigenvalues --- 0.12677 0.15251 0.15566 0.15857 0.15965 Eigenvalues --- 0.16059 0.16239 0.18613 0.21692 0.26507 Eigenvalues --- 0.34664 0.34770 0.34958 0.35010 0.35082 Eigenvalues --- 0.35277 0.35715 0.35877 0.36005 0.36118 Eigenvalues --- 0.36726 0.42206 0.49956 0.51169 0.62698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.95536226D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38745 0.61255 Iteration 1 RMS(Cart)= 0.02686375 RMS(Int)= 0.00037010 Iteration 2 RMS(Cart)= 0.00043572 RMS(Int)= 0.00003640 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003640 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 0.00060 0.00179 -0.00077 0.00102 2.05317 R2 2.05061 -0.00005 0.00030 -0.00054 -0.00023 2.05037 R3 2.65009 0.00099 0.00041 0.00051 0.00091 2.65100 R4 4.42623 -0.01872 0.00000 0.00000 0.00000 4.42623 R5 2.05815 -0.00068 -0.00125 0.00016 -0.00109 2.05706 R6 2.05775 0.00029 0.00024 0.00027 0.00052 2.05827 R7 2.68020 0.00033 -0.00062 0.00253 0.00194 2.68214 R8 3.77945 -0.01648 0.00000 0.00000 0.00000 3.77945 R9 2.61586 0.00059 0.00089 -0.00178 -0.00086 2.61499 R10 2.05980 -0.00034 -0.00020 -0.00052 -0.00072 2.05907 R11 2.05755 -0.00018 -0.00021 -0.00011 -0.00032 2.05724 R12 2.05608 -0.00053 -0.00081 0.00001 -0.00081 2.05527 R13 2.05854 -0.00001 -0.00031 0.00030 -0.00002 2.05852 R14 2.68605 0.00084 -0.00147 0.00408 0.00260 2.68865 R15 2.05095 0.00067 0.00107 0.00003 0.00110 2.05204 R16 2.04843 -0.00013 0.00005 0.00004 0.00009 2.04852 A1 1.99717 0.00013 -0.00055 0.00161 0.00107 1.99823 A2 2.09270 -0.00032 -0.00043 -0.00119 -0.00162 2.09109 A3 2.09666 0.00022 0.00241 -0.00297 -0.00057 2.09609 A4 1.95948 -0.00008 -0.00059 -0.00075 -0.00131 1.95817 A5 2.05777 -0.00071 -0.00140 -0.00085 -0.00231 2.05546 A6 1.65013 0.00000 -0.00752 0.00726 -0.00026 1.64987 A7 2.05206 0.00062 0.00254 -0.00432 -0.00181 2.05025 A8 1.82121 0.00005 -0.00252 0.00298 0.00041 1.82162 A9 1.85239 0.00012 0.00804 -0.00072 0.00746 1.85985 A10 2.12788 0.00011 0.00373 -0.00337 0.00045 2.12833 A11 2.07047 -0.00028 -0.00261 0.00069 -0.00191 2.06856 A12 2.06996 0.00014 -0.00340 0.00396 0.00056 2.07052 A13 2.10597 -0.00075 0.00318 0.00000 0.00326 2.10923 A14 2.07481 0.00035 0.00030 -0.00084 -0.00064 2.07417 A15 2.07166 0.00054 -0.00344 0.00432 0.00081 2.07246 A16 1.72239 0.00097 -0.00067 0.00257 0.00188 1.72427 A17 1.68338 -0.00038 -0.00669 0.00605 -0.00067 1.68271 A18 1.95305 -0.00087 0.00557 -0.00265 0.00303 1.95607 A19 1.96706 -0.00013 -0.00113 0.00032 -0.00079 1.96627 A20 2.04011 -0.00041 0.00088 -0.00139 -0.00053 2.03959 A21 2.03540 0.00077 0.00095 -0.00272 -0.00181 2.03360 A22 2.08393 0.00070 0.00029 -0.00007 0.00021 2.08414 A23 2.09091 -0.00070 -0.00067 -0.00108 -0.00175 2.08916 A24 2.00900 -0.00004 0.00102 -0.00177 -0.00075 2.00825 D1 2.98453 0.00028 0.00210 0.00321 0.00532 2.98986 D2 0.03008 0.00050 0.01597 -0.00515 0.01081 0.04089 D3 -0.64055 0.00038 0.00531 -0.00233 0.00300 -0.63755 D4 2.68818 0.00059 0.01919 -0.01069 0.00849 2.69667 D5 0.78685 -0.00046 -0.00405 -0.00053 -0.00460 0.78225 D6 -2.62202 0.00021 -0.00439 0.01496 0.01057 -2.61145 D7 -3.06177 -0.00073 -0.00349 -0.00927 -0.01279 -3.07456 D8 -0.18745 -0.00005 -0.00383 0.00622 0.00239 -0.18506 D9 -1.03305 -0.00022 0.00070 -0.00852 -0.00790 -1.04095 D10 1.84128 0.00045 0.00036 0.00697 0.00727 1.84855 D11 3.00519 -0.00028 -0.04041 0.00141 -0.03904 2.96615 D12 1.01171 -0.00025 -0.03769 -0.00073 -0.03844 0.97327 D13 -1.11940 -0.00058 -0.03724 0.00010 -0.03717 -1.15658 D14 1.00893 -0.00021 -0.03696 -0.00070 -0.03766 0.97127 D15 -0.98455 -0.00018 -0.03424 -0.00285 -0.03706 -1.02161 D16 -3.11566 -0.00051 -0.03379 -0.00201 -0.03580 3.13172 D17 -1.17006 -0.00101 -0.04273 0.00309 -0.03963 -1.20970 D18 3.11964 -0.00098 -0.04001 0.00095 -0.03903 3.08061 D19 0.98853 -0.00132 -0.03956 0.00178 -0.03777 0.95076 D20 -0.08943 0.00128 0.02418 0.00892 0.03308 -0.05635 D21 -2.96423 0.00064 0.02396 -0.00577 0.01814 -2.94609 D22 2.86508 0.00102 0.01039 0.01693 0.02733 2.89240 D23 -0.00972 0.00038 0.01018 0.00224 0.01238 0.00266 D24 1.75724 -0.00110 -0.00858 0.00254 -0.00604 1.75120 D25 -1.87086 -0.00120 -0.00683 -0.00463 -0.01146 -1.88232 D26 -2.55847 -0.00074 -0.00484 0.00307 -0.00176 -2.56023 D27 0.09662 -0.00083 -0.00309 -0.00410 -0.00718 0.08944 D28 -0.15722 -0.00050 -0.00440 -0.00172 -0.00613 -0.16336 D29 2.49786 -0.00060 -0.00266 -0.00889 -0.01155 2.48631 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.080744 0.001800 NO RMS Displacement 0.026836 0.001200 NO Predicted change in Energy=-1.828185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017634 -0.014953 -0.029561 2 1 0 0.538501 -0.953333 -0.198693 3 1 0 -0.404593 0.092348 0.964149 4 6 0 -1.570423 2.356488 0.035203 5 1 0 -1.562214 1.932459 1.037734 6 1 0 -2.145475 3.280071 -0.016205 7 6 0 0.372043 1.122688 -0.769937 8 6 0 -0.371396 2.288800 -0.721268 9 1 0 1.144212 1.027217 -1.532760 10 1 0 -0.163656 3.072791 -1.447453 11 6 0 -2.796756 0.965789 -0.714506 12 1 0 -3.003287 1.427782 -1.677206 13 1 0 -3.602344 1.114090 0.003586 14 6 0 -2.194220 -0.322920 -0.735992 15 1 0 -2.440240 -1.039669 0.041769 16 1 0 -1.889061 -0.757448 -1.681074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086492 0.000000 3 H 1.085011 1.826219 0.000000 4 C 2.854795 3.931563 2.710799 0.000000 5 H 2.725336 3.777506 2.175204 1.088548 0.000000 6 H 3.941625 5.015849 3.762093 1.089189 1.807495 7 C 1.402851 2.159605 2.161439 2.437967 2.768529 8 C 2.436613 3.407701 2.768779 1.419330 2.153861 9 H 2.148233 2.463575 3.083396 3.405101 3.840787 10 H 3.402565 4.273418 3.841473 2.165722 3.071234 11 C 3.058071 3.882400 3.050119 2.000000 2.351359 12 H 3.731244 4.516633 3.938699 2.418252 3.114850 13 H 3.792108 4.632683 3.491740 2.381860 2.429263 14 C 2.342261 2.855499 2.503136 2.857113 2.938072 15 H 2.663883 2.989677 2.505216 3.505782 3.255214 16 H 2.629502 2.851119 3.150080 3.569837 3.838534 6 7 8 9 10 6 H 0.000000 7 C 3.400045 0.000000 8 C 2.151067 1.383794 0.000000 9 H 4.265833 1.089614 2.132411 0.000000 10 H 2.453374 2.132815 1.088642 2.429438 0.000000 11 C 2.503536 3.173165 2.762748 4.025487 3.451070 12 H 2.631680 3.508428 2.929509 4.169301 3.289734 13 H 2.610428 4.048971 3.513458 4.989760 4.215045 14 C 3.674509 2.945614 3.184963 3.688203 4.019978 15 H 4.330173 3.639174 3.992624 4.427127 4.930816 16 H 4.374825 3.078583 3.536122 3.522467 4.207414 11 12 13 14 15 11 C 0.000000 12 H 1.087604 0.000000 13 H 1.089322 1.811721 0.000000 14 C 1.422773 2.146026 2.143545 0.000000 15 H 2.172767 3.059446 2.447574 1.085894 0.000000 16 H 2.174330 2.452905 3.045664 1.084028 1.830746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.845788 -1.317518 0.459130 2 1 0 1.095138 -2.362922 0.299694 3 1 0 0.476125 -1.089888 1.453506 4 6 0 -0.049266 1.393015 0.500832 5 1 0 -0.146288 0.993631 1.508809 6 1 0 -0.356658 2.436169 0.440226 7 6 0 1.485354 -0.324688 -0.297993 8 6 0 1.081462 0.998330 -0.260859 9 1 0 2.197316 -0.631968 -1.063466 10 1 0 1.485210 1.689850 -0.998375 11 6 0 -1.609307 0.372878 -0.224146 12 1 0 -1.692874 0.862367 -1.191772 13 1 0 -2.339713 0.739493 0.496078 14 6 0 -1.373746 -1.030239 -0.231756 15 1 0 -1.795948 -1.646145 0.556641 16 1 0 -1.204018 -1.541254 -1.172592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4311516 3.5208822 2.2985847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9005678605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000030 -0.000401 -0.003627 Ang= -0.42 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=19629291. 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) = -234.546301034 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0109 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 -0.018554184 -0.002650203 -0.005479380 2 1 0.000080626 -0.000229328 -0.000021337 3 1 0.000182750 -0.000045102 -0.000023344 4 6 -0.009808511 -0.011193322 -0.006076749 5 1 -0.000033671 0.000078920 -0.000160932 6 1 -0.000087546 0.000034220 -0.000000308 7 6 0.000116189 0.000016503 -0.000122019 8 6 -0.000039465 0.000184930 -0.000004866 9 1 -0.000171143 0.000000921 -0.000023123 10 1 -0.000084070 0.000028105 0.000124188 11 6 0.009834767 0.011322422 0.005973029 12 1 0.000103379 0.000016045 0.000179508 13 1 0.000014324 0.000046796 -0.000041845 14 6 0.018406698 0.002543572 0.005546527 15 1 0.000092980 -0.000083347 0.000174424 16 1 -0.000053122 -0.000071133 -0.000043772 ------------------------------------------------------------------- Cartesian Forces: Max 0.018554184 RMS 0.005157367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019203365 RMS 0.003044513 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -1.78D-04 DEPred=-1.83D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.5676D-01 3.8492D-01 Trust test= 9.74D-01 RLast= 1.28D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00762 0.01999 0.02149 0.02473 0.02908 Eigenvalues --- 0.02977 0.03647 0.04110 0.05073 0.05602 Eigenvalues --- 0.05873 0.06320 0.07484 0.08739 0.09188 Eigenvalues --- 0.12696 0.15305 0.15561 0.15837 0.15980 Eigenvalues --- 0.16087 0.16251 0.18534 0.21903 0.28473 Eigenvalues --- 0.34690 0.34904 0.34965 0.35044 0.35101 Eigenvalues --- 0.35266 0.35832 0.35895 0.36009 0.36108 Eigenvalues --- 0.38151 0.41813 0.49908 0.52710 0.62079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.27925196D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81771 0.06898 0.11331 Iteration 1 RMS(Cart)= 0.00200659 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05317 0.00024 0.00014 0.00048 0.00063 2.05380 R2 2.05037 -0.00010 0.00010 -0.00026 -0.00016 2.05021 R3 2.65100 0.00051 -0.00009 0.00074 0.00065 2.65165 R4 4.42623 -0.01920 0.00000 0.00000 0.00000 4.42623 R5 2.05706 -0.00018 -0.00003 -0.00045 -0.00048 2.05658 R6 2.05827 0.00008 -0.00005 0.00023 0.00019 2.05845 R7 2.68214 -0.00040 -0.00047 0.00019 -0.00027 2.68187 R8 3.77945 -0.01637 0.00000 0.00000 0.00000 3.77945 R9 2.61499 0.00021 0.00032 0.00020 0.00053 2.61552 R10 2.05907 -0.00011 0.00010 -0.00035 -0.00025 2.05882 R11 2.05724 -0.00008 0.00002 -0.00022 -0.00020 2.05704 R12 2.05527 -0.00017 0.00000 -0.00043 -0.00043 2.05484 R13 2.05852 -0.00003 -0.00005 -0.00004 -0.00009 2.05843 R14 2.68865 0.00026 -0.00074 0.00106 0.00032 2.68897 R15 2.05204 0.00016 0.00000 0.00041 0.00041 2.05245 R16 2.04852 0.00005 -0.00001 0.00013 0.00012 2.04864 A1 1.99823 -0.00007 -0.00030 -0.00007 -0.00037 1.99787 A2 2.09109 0.00003 0.00022 -0.00020 0.00002 2.09111 A3 2.09609 0.00000 0.00055 -0.00025 0.00030 2.09639 A4 1.95817 -0.00010 0.00013 -0.00027 -0.00013 1.95804 A5 2.05546 0.00005 0.00016 0.00005 0.00020 2.05567 A6 1.64987 0.00021 -0.00134 0.00080 -0.00055 1.64933 A7 2.05025 0.00030 0.00080 -0.00020 0.00060 2.05086 A8 1.82162 0.00038 -0.00054 0.00048 -0.00007 1.82155 A9 1.85985 -0.00092 0.00013 -0.00059 -0.00044 1.85941 A10 2.12833 0.00002 0.00061 0.00039 0.00101 2.12934 A11 2.06856 0.00004 -0.00013 -0.00034 -0.00048 2.06808 A12 2.07052 -0.00007 -0.00073 -0.00022 -0.00095 2.06957 A13 2.10923 -0.00060 -0.00001 0.00008 0.00010 2.10932 A14 2.07417 0.00015 0.00017 -0.00100 -0.00083 2.07334 A15 2.07246 0.00040 -0.00078 0.00107 0.00029 2.07275 A16 1.72427 0.00007 -0.00047 -0.00026 -0.00073 1.72354 A17 1.68271 0.00004 -0.00111 0.00048 -0.00064 1.68207 A18 1.95607 -0.00030 0.00048 0.00001 0.00051 1.95658 A19 1.96627 -0.00004 -0.00006 -0.00006 -0.00012 1.96614 A20 2.03959 0.00002 0.00026 -0.00007 0.00019 2.03977 A21 2.03360 0.00016 0.00050 -0.00003 0.00047 2.03407 A22 2.08414 0.00005 0.00001 0.00028 0.00029 2.08444 A23 2.08916 0.00001 0.00020 0.00008 0.00027 2.08943 A24 2.00825 -0.00003 0.00033 -0.00035 -0.00002 2.00822 D1 2.98986 -0.00007 -0.00058 -0.00125 -0.00183 2.98803 D2 0.04089 0.00002 0.00098 -0.00017 0.00081 0.04170 D3 -0.63755 -0.00018 0.00044 -0.00248 -0.00204 -0.63959 D4 2.69667 -0.00008 0.00200 -0.00140 0.00060 2.69728 D5 0.78225 -0.00003 0.00009 0.00088 0.00097 0.78321 D6 -2.61145 -0.00020 -0.00274 0.00173 -0.00101 -2.61245 D7 -3.07456 0.00027 0.00169 0.00018 0.00186 -3.07270 D8 -0.18506 0.00010 -0.00114 0.00103 -0.00012 -0.18518 D9 -1.04095 0.00026 0.00157 0.00025 0.00181 -1.03914 D10 1.84855 0.00010 -0.00126 0.00110 -0.00017 1.84838 D11 2.96615 0.00001 -0.00036 -0.00021 -0.00057 2.96558 D12 0.97327 0.00003 0.00004 -0.00020 -0.00016 0.97310 D13 -1.15658 -0.00006 -0.00011 -0.00043 -0.00055 -1.15713 D14 0.97127 -0.00002 0.00003 -0.00027 -0.00025 0.97102 D15 -1.02161 -0.00001 0.00042 -0.00026 0.00016 -1.02145 D16 3.13172 -0.00009 0.00027 -0.00050 -0.00022 3.13150 D17 -1.20970 -0.00010 -0.00068 0.00000 -0.00068 -1.21038 D18 3.08061 -0.00009 -0.00029 0.00001 -0.00027 3.08033 D19 0.95076 -0.00017 -0.00043 -0.00023 -0.00066 0.95010 D20 -0.05635 -0.00017 -0.00156 -0.00121 -0.00278 -0.05913 D21 -2.94609 0.00003 0.00113 -0.00176 -0.00064 -2.94673 D22 2.89240 -0.00025 -0.00306 -0.00231 -0.00537 2.88703 D23 0.00266 -0.00005 -0.00038 -0.00286 -0.00324 -0.00057 D24 1.75120 -0.00007 -0.00049 -0.00143 -0.00191 1.74929 D25 -1.88232 -0.00003 0.00083 -0.00152 -0.00069 -1.88301 D26 -2.56023 -0.00018 -0.00057 -0.00180 -0.00237 -2.56260 D27 0.08944 -0.00014 0.00074 -0.00189 -0.00115 0.08829 D28 -0.16336 -0.00001 0.00030 -0.00202 -0.00172 -0.16508 D29 2.48631 0.00003 0.00161 -0.00211 -0.00050 2.48581 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007882 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy=-3.112995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017904 -0.015682 -0.028234 2 1 0 0.537403 -0.954796 -0.199625 3 1 0 -0.400727 0.091180 0.966950 4 6 0 -1.570961 2.357408 0.035277 5 1 0 -1.563991 1.933404 1.037553 6 1 0 -2.146467 3.280789 -0.016752 7 6 0 0.371092 1.122272 -0.769361 8 6 0 -0.371471 2.289251 -0.720145 9 1 0 1.140042 1.025758 -1.535107 10 1 0 -0.164017 3.073060 -1.446450 11 6 0 -2.796141 0.966083 -0.715157 12 1 0 -3.001821 1.428478 -1.677589 13 1 0 -3.602003 1.114774 0.002473 14 6 0 -2.193476 -0.322753 -0.736539 15 1 0 -2.438360 -1.039368 0.042002 16 1 0 -1.888281 -0.757657 -1.681510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086825 0.000000 3 H 1.084925 1.826212 0.000000 4 C 2.856586 3.933329 2.715374 0.000000 5 H 2.727129 3.779969 2.179899 1.088295 0.000000 6 H 3.943521 5.017647 3.766814 1.089287 1.807287 7 C 1.403193 2.160201 2.161858 2.438150 2.769011 8 C 2.437841 3.408934 2.771040 1.419184 2.153656 9 H 2.148129 2.463591 3.083455 3.404253 3.841119 10 H 3.403639 4.274364 3.843454 2.164986 3.070670 11 C 3.058524 3.881760 3.054987 2.000000 2.350722 12 H 3.731582 4.515581 3.943050 2.417474 3.113567 13 H 3.792440 4.632348 3.496589 2.381249 2.427970 14 C 2.342261 2.854024 2.507422 2.857707 2.938349 15 H 2.661972 2.986754 2.507114 3.505783 3.254691 16 H 2.630093 2.849349 3.153995 3.570950 3.839307 6 7 8 9 10 6 H 0.000000 7 C 3.400548 0.000000 8 C 2.151400 1.384075 0.000000 9 H 4.265174 1.089479 2.131959 0.000000 10 H 2.453018 2.133159 1.088538 2.428966 0.000000 11 C 2.503540 3.171545 2.762213 4.021121 3.449959 12 H 2.630792 3.506449 2.928544 4.163834 3.288041 13 H 2.609708 4.047378 3.512536 4.985887 4.213551 14 C 3.675027 2.943838 3.184734 3.683549 4.019232 15 H 4.330406 3.636485 3.991567 4.422327 4.929523 16 H 4.375743 3.077486 3.536748 3.517491 4.207462 11 12 13 14 15 11 C 0.000000 12 H 1.087377 0.000000 13 H 1.089273 1.811418 0.000000 14 C 1.422941 2.146114 2.143962 0.000000 15 H 2.173277 3.060187 2.448665 1.086109 0.000000 16 H 2.174702 2.453400 3.046086 1.084092 1.830968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.847494 -1.317493 0.459664 2 1 0 1.096308 -2.362993 0.297769 3 1 0 0.481557 -1.091678 1.455737 4 6 0 -0.050724 1.393890 0.500810 5 1 0 -0.147908 0.994692 1.508571 6 1 0 -0.359741 2.436645 0.439840 7 6 0 1.484462 -0.323328 -0.298530 8 6 0 1.080287 0.999873 -0.260537 9 1 0 2.192874 -0.629992 -1.067343 10 1 0 1.482541 1.691762 -0.998369 11 6 0 -1.609195 0.371246 -0.224013 12 1 0 -1.692929 0.860873 -1.191299 13 1 0 -2.339713 0.737496 0.496209 14 6 0 -1.372078 -1.031778 -0.231751 15 1 0 -1.792021 -1.648341 0.557635 16 1 0 -1.202448 -1.542927 -1.172606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266447 3.5233178 2.2988146 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8885730925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000155 -0.000526 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.546304162 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0109 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 -0.018424485 -0.002551483 -0.005868020 2 1 0.000032947 0.000006094 0.000006246 3 1 0.000009554 -0.000004076 0.000003046 4 6 -0.009841552 -0.011209809 -0.006004148 5 1 -0.000020203 0.000012036 0.000005467 6 1 -0.000015285 0.000001908 -0.000015009 7 6 -0.000030737 0.000045603 -0.000031725 8 6 0.000020232 -0.000088033 -0.000044146 9 1 0.000002881 0.000014478 -0.000003140 10 1 -0.000002952 0.000018742 0.000031095 11 6 0.009884885 0.011176568 0.006056818 12 1 0.000047598 0.000017995 0.000019754 13 1 -0.000008721 -0.000003144 -0.000017114 14 6 0.018363501 0.002574363 0.005836104 15 1 0.000019060 0.000015768 0.000027123 16 1 -0.000036724 -0.000027011 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.018424485 RMS 0.005156333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019196050 RMS 0.003037784 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= -3.13D-06 DEPred=-3.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-03 DXNew= 6.0000D-01 2.8219D-02 Trust test= 1.00D+00 RLast= 9.41D-03 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00767 0.01940 0.02207 0.02432 0.02781 Eigenvalues --- 0.02987 0.03898 0.04193 0.05067 0.05598 Eigenvalues --- 0.05841 0.06314 0.07513 0.08763 0.09226 Eigenvalues --- 0.12698 0.15180 0.15610 0.15832 0.15927 Eigenvalues --- 0.16149 0.16246 0.18800 0.21952 0.27824 Eigenvalues --- 0.34689 0.34932 0.34976 0.35032 0.35060 Eigenvalues --- 0.35236 0.35817 0.35901 0.36033 0.36111 Eigenvalues --- 0.39342 0.42020 0.50593 0.52593 0.64086 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.02178702D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06632 -0.04703 -0.00578 -0.01351 Iteration 1 RMS(Cart)= 0.00070140 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 0.00001 0.00002 0.00004 0.00006 2.05386 R2 2.05021 0.00000 -0.00002 0.00001 -0.00001 2.05020 R3 2.65165 0.00006 0.00005 0.00006 0.00011 2.65176 R4 4.42623 -0.01920 0.00000 0.00000 0.00000 4.42623 R5 2.05658 0.00000 -0.00003 0.00000 -0.00002 2.05656 R6 2.05845 0.00001 0.00002 0.00003 0.00004 2.05850 R7 2.68187 -0.00017 0.00003 -0.00005 -0.00002 2.68185 R8 3.77945 -0.01633 0.00000 0.00000 0.00000 3.77945 R9 2.61552 -0.00017 0.00000 -0.00018 -0.00018 2.61534 R10 2.05882 0.00000 -0.00003 0.00002 -0.00001 2.05881 R11 2.05704 -0.00001 -0.00001 -0.00002 -0.00004 2.05700 R12 2.05484 -0.00002 -0.00003 -0.00006 -0.00008 2.05476 R13 2.05843 -0.00001 0.00000 -0.00002 -0.00002 2.05841 R14 2.68897 0.00005 0.00010 -0.00009 0.00002 2.68899 R15 2.05245 0.00000 0.00002 0.00001 0.00004 2.05249 R16 2.04864 0.00000 0.00001 0.00000 0.00001 2.04865 A1 1.99787 0.00000 0.00001 -0.00012 -0.00011 1.99775 A2 2.09111 -0.00003 -0.00002 -0.00027 -0.00029 2.09081 A3 2.09639 0.00001 -0.00004 0.00002 -0.00002 2.09637 A4 1.95804 -0.00006 -0.00002 -0.00001 -0.00003 1.95801 A5 2.05567 0.00008 0.00000 0.00034 0.00034 2.05601 A6 1.64933 0.00003 0.00012 -0.00005 0.00007 1.64940 A7 2.05086 0.00012 -0.00005 -0.00002 -0.00007 2.05079 A8 1.82155 0.00038 0.00006 -0.00011 -0.00005 1.82150 A9 1.85941 -0.00060 -0.00006 -0.00027 -0.00034 1.85907 A10 2.12934 -0.00027 -0.00001 0.00002 0.00001 2.12935 A11 2.06808 0.00012 -0.00001 0.00015 0.00013 2.06821 A12 2.06957 0.00012 0.00002 -0.00008 -0.00006 2.06951 A13 2.10932 -0.00048 0.00000 0.00004 0.00004 2.10936 A14 2.07334 0.00025 -0.00007 -0.00010 -0.00017 2.07317 A15 2.07275 0.00020 0.00011 0.00011 0.00022 2.07297 A16 1.72354 0.00013 0.00000 -0.00026 -0.00026 1.72328 A17 1.68207 0.00014 0.00009 -0.00017 -0.00008 1.68199 A18 1.95658 -0.00041 -0.00003 0.00021 0.00018 1.95676 A19 1.96614 -0.00003 0.00000 0.00006 0.00006 1.96621 A20 2.03977 0.00008 -0.00002 0.00003 0.00001 2.03979 A21 2.03407 0.00007 -0.00002 0.00005 0.00003 2.03410 A22 2.08444 -0.00002 0.00002 -0.00016 -0.00014 2.08430 A23 2.08943 0.00002 0.00000 0.00010 0.00010 2.08952 A24 2.00822 0.00000 -0.00004 0.00000 -0.00004 2.00819 D1 2.98803 -0.00003 -0.00007 0.00103 0.00097 2.98899 D2 0.04170 0.00008 -0.00009 0.00054 0.00045 0.04216 D3 -0.63959 -0.00006 -0.00019 0.00014 -0.00005 -0.63964 D4 2.69728 0.00005 -0.00022 -0.00035 -0.00057 2.69671 D5 0.78321 0.00004 0.00006 0.00005 0.00012 0.78333 D6 -2.61245 -0.00006 0.00023 0.00031 0.00054 -2.61191 D7 -3.07270 0.00023 -0.00005 0.00049 0.00044 -3.07226 D8 -0.18518 0.00013 0.00012 0.00075 0.00087 -0.18431 D9 -1.03914 0.00035 -0.00005 0.00014 0.00009 -1.03905 D10 1.84838 0.00025 0.00012 0.00040 0.00052 1.84890 D11 2.96558 0.00004 0.00010 0.00062 0.00072 2.96630 D12 0.97310 0.00002 0.00008 0.00064 0.00072 0.97382 D13 -1.15713 0.00002 0.00007 0.00059 0.00066 -1.15647 D14 0.97102 0.00002 0.00007 0.00066 0.00074 0.97176 D15 -1.02145 0.00000 0.00005 0.00069 0.00074 -1.02072 D16 3.13150 0.00000 0.00004 0.00064 0.00068 3.13218 D17 -1.21038 -0.00002 0.00013 0.00089 0.00102 -1.20936 D18 3.08033 -0.00004 0.00011 0.00091 0.00102 3.08135 D19 0.95010 -0.00004 0.00010 0.00086 0.00096 0.95106 D20 -0.05913 0.00012 -0.00008 -0.00031 -0.00039 -0.05952 D21 -2.94673 0.00021 -0.00022 -0.00054 -0.00076 -2.94750 D22 2.88703 0.00001 -0.00006 0.00020 0.00014 2.88718 D23 -0.00057 0.00010 -0.00020 -0.00003 -0.00023 -0.00080 D24 1.74929 -0.00001 -0.00005 -0.00105 -0.00110 1.74819 D25 -1.88301 -0.00002 -0.00012 -0.00118 -0.00129 -1.88430 D26 -2.56260 -0.00009 -0.00008 -0.00122 -0.00130 -2.56390 D27 0.08829 -0.00010 -0.00015 -0.00135 -0.00150 0.08679 D28 -0.16508 0.00004 -0.00014 -0.00100 -0.00114 -0.16622 D29 2.48581 0.00004 -0.00020 -0.00114 -0.00133 2.48448 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.998271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017864 -0.015788 -0.028555 2 1 0 0.538019 -0.954582 -0.199910 3 1 0 -0.400243 0.090990 0.966852 4 6 0 -1.570955 2.357322 0.035570 5 1 0 -1.564239 1.933196 1.037784 6 1 0 -2.146523 3.280691 -0.016475 7 6 0 0.370810 1.122287 -0.769721 8 6 0 -0.371575 2.289246 -0.720013 9 1 0 1.139723 1.026070 -1.535537 10 1 0 -0.164076 3.073544 -1.445749 11 6 0 -2.795875 0.966110 -0.715498 12 1 0 -3.000484 1.428509 -1.678107 13 1 0 -3.602228 1.115250 0.001472 14 6 0 -2.193699 -0.322975 -0.736235 15 1 0 -2.438750 -1.038923 0.042896 16 1 0 -1.889045 -0.758747 -1.680987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086857 0.000000 3 H 1.084920 1.826168 0.000000 4 C 2.856590 3.933437 2.715532 0.000000 5 H 2.727392 3.780296 2.180285 1.088283 0.000000 6 H 3.943538 5.017763 3.767044 1.089311 1.807279 7 C 1.403251 2.160099 2.161893 2.438084 2.769307 8 C 2.437818 3.408854 2.771041 1.419173 2.153850 9 H 2.148262 2.463520 3.083476 3.404171 3.841389 10 H 3.403750 4.274442 3.843442 2.164852 3.070632 11 C 3.058291 3.881976 3.055354 2.000000 2.350782 12 H 3.730608 4.514996 3.942844 2.417216 3.113449 13 H 3.792785 4.633185 3.497681 2.381171 2.428246 14 C 2.342261 2.854620 2.507659 2.857881 2.938311 15 H 2.662117 2.987846 2.507172 3.505368 3.253931 16 H 2.630366 2.850015 3.154304 3.571783 3.839762 6 7 8 9 10 6 H 0.000000 7 C 3.400449 0.000000 8 C 2.151365 1.383979 0.000000 9 H 4.265006 1.089477 2.131833 0.000000 10 H 2.452718 2.133195 1.088518 2.429013 0.000000 11 C 2.503512 3.170997 2.761872 4.020571 3.449769 12 H 2.630750 3.504933 2.927451 4.162163 3.287147 13 H 2.609317 4.047199 3.512254 4.985625 4.213105 14 C 3.675145 2.943911 3.184980 3.683818 4.019841 15 H 4.329895 3.636593 3.991485 4.422796 4.929766 16 H 4.376523 3.078253 3.537859 3.518546 4.209194 11 12 13 14 15 11 C 0.000000 12 H 1.087333 0.000000 13 H 1.089263 1.811412 0.000000 14 C 1.422950 2.146095 2.143982 0.000000 15 H 2.173214 3.060329 2.448644 1.086129 0.000000 16 H 2.174774 2.453445 3.045903 1.084098 1.830969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.846828 -1.317929 0.459509 2 1 0 1.095867 -2.363426 0.297731 3 1 0 0.481443 -1.092082 1.455771 4 6 0 -0.050041 1.393899 0.501027 5 1 0 -0.147734 0.994775 1.508755 6 1 0 -0.358621 2.436802 0.439951 7 6 0 1.484099 -0.323945 -0.298774 8 6 0 1.080725 0.999391 -0.260407 9 1 0 2.192438 -0.630710 -1.067610 10 1 0 1.483517 1.691497 -0.997712 11 6 0 -1.608697 0.371978 -0.224417 12 1 0 -1.691128 0.861287 -1.191926 13 1 0 -2.339428 0.739187 0.495086 14 6 0 -1.372783 -1.031262 -0.231387 15 1 0 -1.793029 -1.646871 0.558610 16 1 0 -1.204111 -1.543252 -1.171964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263928 3.5235858 2.2989019 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8899625712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000002 0.000240 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.546304423 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0109 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 -0.018370397 -0.002549379 -0.005900883 2 1 -0.000007592 0.000003643 -0.000002757 3 1 -0.000007069 0.000003646 0.000001159 4 6 -0.009896140 -0.011215529 -0.006022080 5 1 -0.000002436 0.000003464 0.000009326 6 1 -0.000004543 -0.000006869 -0.000006580 7 6 0.000016553 0.000011218 0.000007950 8 6 -0.000003055 -0.000034098 -0.000016959 9 1 0.000003125 -0.000003372 -0.000002098 10 1 0.000001044 0.000008873 0.000001653 11 6 0.009887751 0.011193172 0.006072085 12 1 0.000017908 0.000011107 -0.000007664 13 1 -0.000011281 -0.000000777 -0.000011292 14 6 0.018380143 0.002572010 0.005861792 15 1 0.000017336 0.000017280 0.000014134 16 1 -0.000021348 -0.000014387 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.018380143 RMS 0.005158959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019216581 RMS 0.003040073 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 DE= -2.61D-07 DEPred=-2.00D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.51D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00532 0.01624 0.02208 0.02260 0.02678 Eigenvalues --- 0.02978 0.03973 0.04392 0.05067 0.05606 Eigenvalues --- 0.05951 0.06352 0.07472 0.08798 0.09324 Eigenvalues --- 0.12727 0.15272 0.15649 0.15842 0.16079 Eigenvalues --- 0.16170 0.16465 0.18931 0.21535 0.29119 Eigenvalues --- 0.34691 0.34940 0.34976 0.35046 0.35193 Eigenvalues --- 0.35437 0.35852 0.36018 0.36104 0.36467 Eigenvalues --- 0.39038 0.42121 0.50632 0.55292 0.64696 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.01949654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54999 -0.53455 -0.00901 -0.00253 -0.00391 Iteration 1 RMS(Cart)= 0.00091403 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 -0.00001 0.00004 -0.00002 0.00001 2.05387 R2 2.05020 0.00000 -0.00001 0.00000 -0.00001 2.05019 R3 2.65176 0.00003 0.00007 -0.00004 0.00004 2.65180 R4 4.42623 -0.01922 0.00000 0.00000 0.00000 4.42623 R5 2.05656 0.00001 -0.00002 0.00002 0.00000 2.05656 R6 2.05850 0.00000 0.00003 -0.00001 0.00002 2.05851 R7 2.68185 -0.00013 0.00000 0.00006 0.00006 2.68190 R8 3.77945 -0.01633 0.00000 0.00000 0.00000 3.77945 R9 2.61534 -0.00010 -0.00010 0.00006 -0.00005 2.61530 R10 2.05881 0.00000 -0.00001 0.00001 0.00000 2.05881 R11 2.05700 0.00001 -0.00002 0.00002 0.00000 2.05700 R12 2.05476 0.00001 -0.00005 0.00003 -0.00002 2.05474 R13 2.05841 0.00000 -0.00001 0.00001 0.00000 2.05841 R14 2.68899 0.00005 0.00004 -0.00007 -0.00002 2.68896 R15 2.05249 0.00000 0.00003 -0.00002 0.00001 2.05250 R16 2.04865 0.00000 0.00001 -0.00001 0.00000 2.04865 A1 1.99775 0.00000 -0.00006 0.00005 0.00000 1.99775 A2 2.09081 0.00001 -0.00017 0.00013 -0.00004 2.09077 A3 2.09637 0.00000 -0.00003 -0.00004 -0.00007 2.09630 A4 1.95801 -0.00005 -0.00002 0.00001 -0.00001 1.95800 A5 2.05601 0.00007 0.00018 0.00010 0.00028 2.05629 A6 1.64940 0.00002 0.00008 0.00014 0.00022 1.64962 A7 2.05079 0.00012 -0.00006 -0.00002 -0.00008 2.05071 A8 1.82150 0.00037 -0.00001 -0.00011 -0.00012 1.82138 A9 1.85907 -0.00057 -0.00020 -0.00015 -0.00035 1.85873 A10 2.12935 -0.00028 0.00000 -0.00008 -0.00007 2.12928 A11 2.06821 0.00011 0.00007 -0.00004 0.00003 2.06824 A12 2.06951 0.00014 -0.00002 0.00005 0.00003 2.06954 A13 2.10936 -0.00047 0.00002 0.00013 0.00016 2.10952 A14 2.07317 0.00026 -0.00011 -0.00009 -0.00021 2.07296 A15 2.07297 0.00018 0.00015 -0.00001 0.00015 2.07312 A16 1.72328 0.00016 -0.00014 0.00002 -0.00012 1.72317 A17 1.68199 0.00016 -0.00001 -0.00006 -0.00007 1.68192 A18 1.95676 -0.00047 0.00009 -0.00009 0.00000 1.95676 A19 1.96621 -0.00004 0.00004 0.00000 0.00004 1.96625 A20 2.03979 0.00008 0.00000 0.00001 0.00001 2.03980 A21 2.03410 0.00008 0.00001 0.00007 0.00008 2.03418 A22 2.08430 -0.00001 -0.00007 -0.00007 -0.00015 2.08415 A23 2.08952 0.00001 0.00005 0.00011 0.00016 2.08969 A24 2.00819 0.00000 -0.00003 0.00002 -0.00001 2.00817 D1 2.98899 -0.00007 0.00052 -0.00060 -0.00007 2.98892 D2 0.04216 0.00006 0.00023 -0.00023 -0.00001 0.04215 D3 -0.63964 -0.00006 -0.00007 -0.00026 -0.00033 -0.63997 D4 2.69671 0.00007 -0.00037 0.00010 -0.00027 2.69644 D5 0.78333 0.00005 0.00008 -0.00001 0.00007 0.78340 D6 -2.61191 -0.00006 0.00038 0.00013 0.00051 -2.61140 D7 -3.07226 0.00023 0.00021 0.00012 0.00034 -3.07192 D8 -0.18431 0.00012 0.00052 0.00027 0.00078 -0.18353 D9 -1.03905 0.00035 0.00002 -0.00013 -0.00011 -1.03916 D10 1.84890 0.00024 0.00033 0.00001 0.00034 1.84923 D11 2.96630 0.00005 0.00039 0.00066 0.00105 2.96735 D12 0.97382 0.00002 0.00039 0.00066 0.00105 0.97487 D13 -1.15647 0.00003 0.00035 0.00065 0.00100 -1.15547 D14 0.97176 0.00002 0.00039 0.00062 0.00102 0.97277 D15 -1.02072 0.00000 0.00039 0.00062 0.00101 -1.01970 D16 3.13218 0.00000 0.00035 0.00061 0.00096 3.13314 D17 -1.20936 -0.00003 0.00057 0.00078 0.00135 -1.20801 D18 3.08135 -0.00005 0.00056 0.00079 0.00135 3.08270 D19 0.95106 -0.00005 0.00053 0.00077 0.00130 0.95236 D20 -0.05952 0.00014 -0.00020 0.00016 -0.00004 -0.05956 D21 -2.94750 0.00024 -0.00046 0.00003 -0.00044 -2.94793 D22 2.88718 0.00001 0.00011 -0.00021 -0.00011 2.88707 D23 -0.00080 0.00010 -0.00016 -0.00035 -0.00050 -0.00130 D24 1.74819 -0.00001 -0.00062 -0.00105 -0.00167 1.74652 D25 -1.88430 -0.00001 -0.00075 -0.00092 -0.00168 -1.88598 D26 -2.56390 -0.00009 -0.00073 -0.00108 -0.00181 -2.56571 D27 0.08679 -0.00009 -0.00087 -0.00095 -0.00182 0.08498 D28 -0.16622 0.00005 -0.00067 -0.00096 -0.00163 -0.16785 D29 2.48448 0.00005 -0.00080 -0.00083 -0.00163 2.48284 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.190869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017991 -0.015885 -0.029055 2 1 0 0.538151 -0.954608 -0.200825 3 1 0 -0.399697 0.090651 0.966550 4 6 0 -1.571042 2.357182 0.035954 5 1 0 -1.564539 1.932927 1.038115 6 1 0 -2.146706 3.280501 -0.016109 7 6 0 0.370790 1.122433 -0.769954 8 6 0 -0.371695 2.289278 -0.719751 9 1 0 1.139558 1.026491 -1.535948 10 1 0 -0.164224 3.074091 -1.444938 11 6 0 -2.795643 0.966164 -0.715991 12 1 0 -2.998945 1.428403 -1.678943 13 1 0 -3.602688 1.115895 0.000074 14 6 0 -2.193899 -0.323125 -0.735689 15 1 0 -2.438932 -1.038100 0.044348 16 1 0 -1.889757 -0.760097 -1.680051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086864 0.000000 3 H 1.084916 1.826168 0.000000 4 C 2.856694 3.933537 2.715736 0.000000 5 H 2.727842 3.780759 2.180816 1.088283 0.000000 6 H 3.943633 5.017841 3.767333 1.089319 1.807280 7 C 1.403270 2.160097 2.161867 2.438197 2.769749 8 C 2.437764 3.408798 2.770985 1.419203 2.154056 9 H 2.148299 2.463534 3.083439 3.404257 3.841818 10 H 3.403804 4.274525 3.843388 2.164749 3.070617 11 C 3.058241 3.881874 3.055818 2.000000 2.350986 12 H 3.729612 4.513826 3.942627 2.417108 3.113594 13 H 3.793559 4.633993 3.499193 2.381106 2.428810 14 C 2.342261 2.854636 2.507587 2.857872 2.938069 15 H 2.662102 2.988328 2.506595 3.504461 3.252559 16 H 2.630427 2.849682 3.154133 3.572630 3.840127 6 7 8 9 10 6 H 0.000000 7 C 3.400489 0.000000 8 C 2.151348 1.383955 0.000000 9 H 4.264973 1.089475 2.131828 0.000000 10 H 2.452425 2.133263 1.088518 2.429155 0.000000 11 C 2.503419 3.170746 2.761552 4.020171 3.449506 12 H 2.630892 3.503569 2.926363 4.160431 3.286137 13 H 2.608766 4.047409 3.512021 4.985604 4.212556 14 C 3.675070 2.944222 3.185174 3.684265 4.020409 15 H 4.328899 3.636693 3.991086 4.423287 4.929745 16 H 4.377346 3.079330 3.539121 3.519860 4.211145 11 12 13 14 15 11 C 0.000000 12 H 1.087324 0.000000 13 H 1.089261 1.811426 0.000000 14 C 1.422937 2.146084 2.144019 0.000000 15 H 2.173115 3.060552 2.448670 1.086135 0.000000 16 H 2.174861 2.453535 3.045702 1.084097 1.830964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.846618 -1.318189 0.459187 2 1 0 1.095458 -2.363694 0.297105 3 1 0 0.481566 -1.092512 1.455604 4 6 0 -0.049873 1.393865 0.501284 5 1 0 -0.147950 0.994788 1.508994 6 1 0 -0.358328 2.436805 0.440074 7 6 0 1.484075 -0.324138 -0.298889 8 6 0 1.080865 0.999211 -0.260173 9 1 0 2.192323 -0.630829 -1.067837 10 1 0 1.483966 1.691670 -0.996978 11 6 0 -1.608359 0.372305 -0.225036 12 1 0 -1.689413 0.861034 -1.192945 13 1 0 -2.339567 0.740486 0.493481 14 6 0 -1.373210 -1.031056 -0.230818 15 1 0 -1.793351 -1.645555 0.560106 16 1 0 -1.205406 -1.544186 -1.170927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262602 3.5236756 2.2988654 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8892226032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000015 0.000101 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.546304560 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0109 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 -0.018361350 -0.002552001 -0.005897316 2 1 -0.000011390 0.000005495 -0.000000345 3 1 -0.000011798 0.000003281 0.000002725 4 6 -0.009905657 -0.011230481 -0.006058687 5 1 0.000006663 -0.000007970 0.000004253 6 1 0.000005953 -0.000005414 0.000001626 7 6 -0.000001894 -0.000002109 0.000010021 8 6 -0.000001882 0.000010603 0.000019431 9 1 0.000004981 -0.000000989 -0.000000603 10 1 0.000003624 -0.000007429 -0.000016867 11 6 0.009895304 0.011216304 0.006074571 12 1 -0.000004965 -0.000002066 -0.000014751 13 1 -0.000005081 0.000001867 -0.000004055 14 6 0.018390163 0.002563700 0.005875388 15 1 0.000006687 0.000008912 0.000003153 16 1 -0.000009358 -0.000001702 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.018390163 RMS 0.005162565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019224148 RMS 0.003041108 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 DE= -1.37D-07 DEPred=-1.19D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.59D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00389 0.01756 0.02181 0.02223 0.02674 Eigenvalues --- 0.02989 0.03933 0.04405 0.05085 0.05664 Eigenvalues --- 0.06027 0.06362 0.07549 0.08791 0.09244 Eigenvalues --- 0.12783 0.15549 0.15711 0.15928 0.16150 Eigenvalues --- 0.16199 0.16588 0.19777 0.21785 0.28471 Eigenvalues --- 0.34693 0.34948 0.34973 0.35045 0.35178 Eigenvalues --- 0.35443 0.35858 0.36016 0.36112 0.36675 Eigenvalues --- 0.39539 0.42249 0.50601 0.53559 0.64503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.01901374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47917 -0.64836 0.14631 0.02249 0.00038 Iteration 1 RMS(Cart)= 0.00050895 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 -0.00001 -0.00002 0.00000 -0.00002 2.05386 R2 2.05019 0.00001 0.00000 0.00001 0.00001 2.05021 R3 2.65180 0.00003 -0.00002 0.00000 -0.00002 2.65178 R4 4.42623 -0.01922 0.00000 0.00000 0.00000 4.42623 R5 2.05656 0.00001 0.00002 0.00000 0.00001 2.05657 R6 2.05851 -0.00001 0.00000 -0.00001 -0.00002 2.05850 R7 2.68190 -0.00015 0.00004 -0.00003 0.00000 2.68191 R8 3.77945 -0.01634 0.00000 0.00000 0.00000 3.77945 R9 2.61530 -0.00010 0.00000 0.00000 0.00000 2.61529 R10 2.05881 0.00000 0.00001 0.00000 0.00001 2.05882 R11 2.05700 0.00001 0.00001 0.00001 0.00002 2.05702 R12 2.05474 0.00001 0.00002 0.00001 0.00003 2.05477 R13 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R14 2.68896 0.00005 -0.00002 -0.00003 -0.00006 2.68891 R15 2.05250 0.00000 -0.00001 0.00001 0.00000 2.05249 R16 2.04865 0.00000 -0.00001 0.00000 -0.00001 2.04864 A1 1.99775 0.00000 0.00002 0.00000 0.00002 1.99777 A2 2.09077 0.00001 0.00003 0.00004 0.00007 2.09084 A3 2.09630 0.00000 -0.00003 0.00001 -0.00003 2.09628 A4 1.95800 -0.00005 0.00000 0.00004 0.00004 1.95805 A5 2.05629 0.00005 0.00007 -0.00006 0.00001 2.05630 A6 1.64962 0.00002 0.00011 -0.00002 0.00008 1.64970 A7 2.05071 0.00012 -0.00004 0.00003 -0.00001 2.05070 A8 1.82138 0.00037 -0.00005 0.00002 -0.00003 1.82136 A9 1.85873 -0.00055 -0.00010 -0.00001 -0.00012 1.85861 A10 2.12928 -0.00027 -0.00006 0.00005 -0.00001 2.12926 A11 2.06824 0.00011 0.00000 0.00001 0.00001 2.06825 A12 2.06954 0.00014 0.00005 -0.00004 0.00001 2.06955 A13 2.10952 -0.00049 0.00007 -0.00005 0.00002 2.10954 A14 2.07296 0.00028 -0.00005 0.00007 0.00002 2.07298 A15 2.07312 0.00017 0.00003 -0.00008 -0.00006 2.07306 A16 1.72317 0.00018 0.00000 0.00014 0.00014 1.72331 A17 1.68192 0.00016 -0.00001 -0.00011 -0.00011 1.68181 A18 1.95676 -0.00048 -0.00004 -0.00003 -0.00007 1.95669 A19 1.96625 -0.00004 0.00001 -0.00003 -0.00002 1.96623 A20 2.03980 0.00008 0.00000 -0.00001 -0.00001 2.03979 A21 2.03418 0.00008 0.00002 0.00003 0.00005 2.03423 A22 2.08415 -0.00001 -0.00005 -0.00001 -0.00007 2.08408 A23 2.08969 0.00000 0.00006 -0.00001 0.00005 2.08973 A24 2.00817 0.00000 0.00000 0.00002 0.00002 2.00819 D1 2.98892 -0.00007 -0.00016 0.00008 -0.00008 2.98884 D2 0.04215 0.00006 -0.00010 -0.00001 -0.00011 0.04204 D3 -0.63997 -0.00005 -0.00010 0.00017 0.00007 -0.63990 D4 2.69644 0.00007 -0.00005 0.00008 0.00003 2.69648 D5 0.78340 0.00005 -0.00001 -0.00001 -0.00002 0.78337 D6 -2.61140 -0.00006 0.00017 -0.00031 -0.00014 -2.61154 D7 -3.07192 0.00022 0.00005 0.00002 0.00007 -3.07185 D8 -0.18353 0.00010 0.00023 -0.00028 -0.00005 -0.18358 D9 -1.03916 0.00035 -0.00011 0.00005 -0.00006 -1.03922 D10 1.84923 0.00023 0.00007 -0.00025 -0.00018 1.84906 D11 2.96735 0.00005 0.00041 0.00033 0.00074 2.96809 D12 0.97487 0.00003 0.00040 0.00036 0.00076 0.97563 D13 -1.15547 0.00003 0.00039 0.00039 0.00079 -1.15468 D14 0.97277 0.00002 0.00038 0.00030 0.00068 0.97345 D15 -1.01970 0.00000 0.00037 0.00032 0.00069 -1.01901 D16 3.13314 0.00000 0.00037 0.00035 0.00072 3.13386 D17 -1.20801 -0.00003 0.00051 0.00026 0.00076 -1.20725 D18 3.08270 -0.00006 0.00049 0.00028 0.00078 3.08348 D19 0.95236 -0.00005 0.00049 0.00032 0.00080 0.95316 D20 -0.05956 0.00014 0.00010 -0.00017 -0.00007 -0.05963 D21 -2.94793 0.00024 -0.00007 0.00011 0.00004 -2.94790 D22 2.88707 0.00001 0.00004 -0.00007 -0.00003 2.88703 D23 -0.00130 0.00011 -0.00013 0.00021 0.00007 -0.00123 D24 1.74652 -0.00001 -0.00057 -0.00041 -0.00098 1.74554 D25 -1.88598 -0.00001 -0.00056 -0.00041 -0.00097 -1.88696 D26 -2.56571 -0.00007 -0.00059 -0.00026 -0.00085 -2.56656 D27 0.08498 -0.00007 -0.00059 -0.00026 -0.00085 0.08413 D28 -0.16785 0.00006 -0.00054 -0.00027 -0.00082 -0.16867 D29 2.48284 0.00006 -0.00054 -0.00028 -0.00082 2.48202 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.761076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4033 -DE/DX = 0.0 ! ! R4 R(1,14) 2.3423 -DE/DX = -0.0192 ! ! R5 R(4,5) 1.0883 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4192 -DE/DX = -0.0001 ! ! R8 R(4,11) 2.0 -DE/DX = -0.0163 ! ! R9 R(7,8) 1.384 -DE/DX = -0.0001 ! ! R10 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4229 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0861 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4626 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7923 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.1094 -DE/DX = 0.0 ! ! A4 A(5,4,6) 112.1852 -DE/DX = 0.0 ! ! A5 A(5,4,8) 117.8167 -DE/DX = 0.0001 ! ! A6 A(5,4,11) 94.5163 -DE/DX = 0.0 ! ! A7 A(6,4,8) 117.4969 -DE/DX = 0.0001 ! ! A8 A(6,4,11) 104.3577 -DE/DX = 0.0004 ! ! A9 A(8,4,11) 106.4972 -DE/DX = -0.0005 ! ! A10 A(1,7,8) 121.9986 -DE/DX = -0.0003 ! ! A11 A(1,7,9) 118.5017 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 118.5757 -DE/DX = 0.0001 ! ! A13 A(4,8,7) 120.8666 -DE/DX = -0.0005 ! ! A14 A(4,8,10) 118.772 -DE/DX = 0.0003 ! ! A15 A(7,8,10) 118.781 -DE/DX = 0.0002 ! ! A16 A(4,11,12) 98.7301 -DE/DX = 0.0002 ! ! A17 A(4,11,13) 96.3669 -DE/DX = 0.0002 ! ! A18 A(4,11,14) 112.1142 -DE/DX = -0.0005 ! ! A19 A(12,11,13) 112.6576 -DE/DX = 0.0 ! ! A20 A(12,11,14) 116.8719 -DE/DX = 0.0001 ! ! A21 A(13,11,14) 116.5497 -DE/DX = 0.0001 ! ! A22 A(11,14,15) 119.4129 -DE/DX = 0.0 ! ! A23 A(11,14,16) 119.7302 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.0599 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 171.2525 -DE/DX = -0.0001 ! ! D2 D(2,1,7,9) 2.4151 -DE/DX = 0.0001 ! ! D3 D(3,1,7,8) -36.6677 -DE/DX = -0.0001 ! ! D4 D(3,1,7,9) 154.4949 -DE/DX = 0.0001 ! ! D5 D(5,4,8,7) 44.8853 -DE/DX = 0.0001 ! ! D6 D(5,4,8,10) -149.622 -DE/DX = -0.0001 ! ! D7 D(6,4,8,7) -176.0081 -DE/DX = 0.0002 ! ! D8 D(6,4,8,10) -10.5154 -DE/DX = 0.0001 ! ! D9 D(11,4,8,7) -59.5395 -DE/DX = 0.0004 ! ! D10 D(11,4,8,10) 105.9532 -DE/DX = 0.0002 ! ! D11 D(5,4,11,12) 170.0165 -DE/DX = 0.0001 ! ! D12 D(5,4,11,13) 55.8561 -DE/DX = 0.0 ! ! D13 D(5,4,11,14) -66.2036 -DE/DX = 0.0 ! ! D14 D(6,4,11,12) 55.7357 -DE/DX = 0.0 ! ! D15 D(6,4,11,13) -58.4247 -DE/DX = 0.0 ! ! D16 D(6,4,11,14) 179.5157 -DE/DX = 0.0 ! ! D17 D(8,4,11,12) -69.2139 -DE/DX = 0.0 ! ! D18 D(8,4,11,13) 176.6257 -DE/DX = -0.0001 ! ! D19 D(8,4,11,14) 54.5661 -DE/DX = -0.0001 ! ! D20 D(1,7,8,4) -3.4127 -DE/DX = 0.0001 ! ! D21 D(1,7,8,10) -168.9042 -DE/DX = 0.0002 ! ! D22 D(9,7,8,4) 165.4168 -DE/DX = 0.0 ! ! D23 D(9,7,8,10) -0.0747 -DE/DX = 0.0001 ! ! D24 D(4,11,14,15) 100.068 -DE/DX = 0.0 ! ! D25 D(4,11,14,16) -108.0587 -DE/DX = 0.0 ! ! D26 D(12,11,14,15) -147.0045 -DE/DX = -0.0001 ! ! D27 D(12,11,14,16) 4.8687 -DE/DX = -0.0001 ! ! D28 D(13,11,14,15) -9.617 -DE/DX = 0.0001 ! ! D29 D(13,11,14,16) 142.2563 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017991 -0.015885 -0.029055 2 1 0 0.538151 -0.954608 -0.200825 3 1 0 -0.399697 0.090651 0.966550 4 6 0 -1.571042 2.357182 0.035954 5 1 0 -1.564539 1.932927 1.038115 6 1 0 -2.146706 3.280501 -0.016109 7 6 0 0.370790 1.122433 -0.769954 8 6 0 -0.371695 2.289278 -0.719751 9 1 0 1.139558 1.026491 -1.535948 10 1 0 -0.164224 3.074091 -1.444938 11 6 0 -2.795643 0.966164 -0.715991 12 1 0 -2.998945 1.428403 -1.678943 13 1 0 -3.602688 1.115895 0.000074 14 6 0 -2.193899 -0.323125 -0.735689 15 1 0 -2.438932 -1.038100 0.044348 16 1 0 -1.889757 -0.760097 -1.680051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086864 0.000000 3 H 1.084916 1.826168 0.000000 4 C 2.856694 3.933537 2.715736 0.000000 5 H 2.727842 3.780759 2.180816 1.088283 0.000000 6 H 3.943633 5.017841 3.767333 1.089319 1.807280 7 C 1.403270 2.160097 2.161867 2.438197 2.769749 8 C 2.437764 3.408798 2.770985 1.419203 2.154056 9 H 2.148299 2.463534 3.083439 3.404257 3.841818 10 H 3.403804 4.274525 3.843388 2.164749 3.070617 11 C 3.058241 3.881874 3.055818 2.000000 2.350986 12 H 3.729612 4.513826 3.942627 2.417108 3.113594 13 H 3.793559 4.633993 3.499193 2.381106 2.428810 14 C 2.342261 2.854636 2.507587 2.857872 2.938069 15 H 2.662102 2.988328 2.506595 3.504461 3.252559 16 H 2.630427 2.849682 3.154133 3.572630 3.840127 6 7 8 9 10 6 H 0.000000 7 C 3.400489 0.000000 8 C 2.151348 1.383955 0.000000 9 H 4.264973 1.089475 2.131828 0.000000 10 H 2.452425 2.133263 1.088518 2.429155 0.000000 11 C 2.503419 3.170746 2.761552 4.020171 3.449506 12 H 2.630892 3.503569 2.926363 4.160431 3.286137 13 H 2.608766 4.047409 3.512021 4.985604 4.212556 14 C 3.675070 2.944222 3.185174 3.684265 4.020409 15 H 4.328899 3.636693 3.991086 4.423287 4.929745 16 H 4.377346 3.079330 3.539121 3.519860 4.211145 11 12 13 14 15 11 C 0.000000 12 H 1.087324 0.000000 13 H 1.089261 1.811426 0.000000 14 C 1.422937 2.146084 2.144019 0.000000 15 H 2.173115 3.060552 2.448670 1.086135 0.000000 16 H 2.174861 2.453535 3.045702 1.084097 1.830964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.846618 -1.318189 0.459187 2 1 0 1.095458 -2.363694 0.297105 3 1 0 0.481566 -1.092512 1.455604 4 6 0 -0.049873 1.393865 0.501284 5 1 0 -0.147950 0.994788 1.508994 6 1 0 -0.358328 2.436805 0.440074 7 6 0 1.484075 -0.324138 -0.298889 8 6 0 1.080865 0.999211 -0.260173 9 1 0 2.192323 -0.630829 -1.067837 10 1 0 1.483966 1.691670 -0.996978 11 6 0 -1.608359 0.372305 -0.225036 12 1 0 -1.689413 0.861034 -1.192945 13 1 0 -2.339567 0.740486 0.493481 14 6 0 -1.373210 -1.031056 -0.230818 15 1 0 -1.793351 -1.645555 0.560106 16 1 0 -1.205406 -1.544186 -1.170927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262602 3.5236756 2.2988654 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 Alpha occ. eigenvalues -- -10.17231 -0.80000 -0.73841 -0.70551 -0.61881 Alpha occ. eigenvalues -- -0.57702 -0.51225 -0.48266 -0.45683 -0.41512 Alpha occ. eigenvalues -- -0.40178 -0.39040 -0.36192 -0.35292 -0.33795 Alpha occ. eigenvalues -- -0.33465 -0.23930 -0.20397 Alpha virt. eigenvalues -- -0.01362 0.02920 0.09767 0.11206 0.13747 Alpha virt. eigenvalues -- 0.14179 0.14783 0.15158 0.17498 0.20332 Alpha virt. eigenvalues -- 0.20575 0.23923 0.24981 0.28115 0.30916 Alpha virt. eigenvalues -- 0.36776 0.41622 0.47685 0.50167 0.52194 Alpha virt. eigenvalues -- 0.55787 0.58123 0.58513 0.61268 0.62633 Alpha virt. eigenvalues -- 0.63993 0.65739 0.66598 0.69574 0.72486 Alpha virt. eigenvalues -- 0.75917 0.81506 0.83707 0.85472 0.86540 Alpha virt. eigenvalues -- 0.86684 0.88340 0.89338 0.93556 0.95093 Alpha virt. eigenvalues -- 0.95819 0.98330 0.99176 1.04350 1.06621 Alpha virt. eigenvalues -- 1.13932 1.15388 1.24456 1.30825 1.36364 Alpha virt. eigenvalues -- 1.41621 1.49239 1.53918 1.60780 1.62912 Alpha virt. eigenvalues -- 1.74730 1.76632 1.81357 1.89430 1.92702 Alpha virt. eigenvalues -- 1.96142 1.96744 2.03143 2.05327 2.08469 Alpha virt. eigenvalues -- 2.09635 2.16648 2.17084 2.18529 2.23542 Alpha virt. eigenvalues -- 2.27834 2.28222 2.42447 2.49934 2.57408 Alpha virt. eigenvalues -- 2.59123 2.61148 2.62043 2.67458 2.85851 Alpha virt. eigenvalues -- 3.02899 4.11098 4.22067 4.27744 4.28664 Alpha virt. eigenvalues -- 4.44294 4.53995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 1 1 C 1S -0.00251 0.00060 0.99274 -0.00103 -0.02164 2 2S -0.00052 0.00017 0.04962 -0.00076 -0.00138 3 2PX 0.00016 0.00000 -0.00025 0.00008 -0.00019 4 2PY -0.00016 0.00002 0.00013 -0.00008 -0.00021 5 2PZ -0.00004 0.00002 -0.00004 0.00001 0.00016 6 3S 0.00276 -0.00078 -0.01721 0.00318 0.00494 7 3PX -0.00051 0.00011 0.00050 -0.00136 0.00079 8 3PY 0.00165 -0.00041 -0.00201 0.00086 0.00181 9 3PZ 0.00004 0.00010 0.00058 -0.00029 -0.00084 10 4XX -0.00017 0.00001 -0.00921 0.00004 -0.00004 11 4YY -0.00013 0.00003 -0.00884 -0.00027 -0.00001 12 4ZZ -0.00012 0.00002 -0.00898 -0.00020 0.00003 13 4XY -0.00001 0.00002 0.00006 -0.00007 -0.00010 14 4XZ -0.00005 0.00000 -0.00017 0.00007 0.00015 15 4YZ -0.00004 0.00001 0.00000 -0.00007 0.00014 16 2 H 1S 0.00003 -0.00001 -0.00027 -0.00003 -0.00005 17 2S 0.00055 -0.00004 0.00212 -0.00003 0.00008 18 3 H 1S -0.00022 0.00006 0.00004 -0.00028 -0.00016 19 2S -0.00073 0.00002 0.00295 -0.00037 -0.00011 20 4 C 1S 0.99295 -0.00610 0.00229 0.00044 -0.00173 21 2S 0.04999 -0.00095 -0.00034 0.00018 -0.00016 22 2PX -0.00013 -0.00009 0.00001 0.00007 -0.00009 23 2PY -0.00021 0.00003 0.00017 0.00005 0.00000 24 2PZ -0.00004 -0.00003 -0.00003 0.00004 0.00006 25 3S -0.01931 0.00367 0.00289 -0.00091 -0.00065 26 3PX -0.00037 -0.00118 0.00034 0.00005 0.00006 27 3PY 0.00193 -0.00143 -0.00141 0.00023 0.00039 28 3PZ 0.00099 -0.00057 -0.00012 0.00012 -0.00015 29 4XX -0.00901 -0.00002 -0.00017 -0.00003 0.00003 30 4YY -0.00885 -0.00009 -0.00019 0.00000 0.00008 31 4ZZ -0.00887 -0.00011 -0.00016 0.00000 0.00001 32 4XY -0.00023 0.00014 0.00000 -0.00004 -0.00002 33 4XZ -0.00019 0.00004 -0.00003 -0.00001 -0.00004 34 4YZ -0.00012 0.00008 0.00002 -0.00002 0.00000 35 5 H 1S 0.00011 -0.00027 -0.00019 0.00003 0.00006 36 2S 0.00308 -0.00022 -0.00066 0.00004 0.00015 37 6 H 1S -0.00012 -0.00010 0.00000 0.00001 -0.00002 38 2S 0.00238 -0.00003 0.00037 0.00014 0.00004 39 7 C 1S 0.00017 -0.00016 0.02140 -0.00033 0.98627 40 2S -0.00005 -0.00004 0.00063 -0.00008 0.04916 41 2PX 0.00005 0.00005 0.00011 0.00009 -0.00023 42 2PY -0.00002 -0.00001 0.00023 0.00005 -0.00010 43 2PZ -0.00003 0.00003 -0.00023 0.00001 0.00004 44 3S -0.00177 0.00059 0.00560 -0.00051 -0.01568 45 3PX 0.00097 -0.00029 -0.00179 0.00044 0.00197 46 3PY 0.00032 -0.00007 -0.00160 -0.00003 -0.00041 47 3PZ -0.00091 0.00013 0.00196 -0.00039 -0.00124 48 4XX 0.00001 -0.00004 -0.00035 -0.00007 -0.00936 49 4YY 0.00008 0.00000 -0.00052 -0.00006 -0.00903 50 4ZZ -0.00003 -0.00005 -0.00040 -0.00008 -0.00927 51 4XY -0.00004 0.00001 -0.00009 -0.00001 0.00000 52 4XZ -0.00003 0.00001 0.00005 0.00003 -0.00016 53 4YZ -0.00001 0.00000 0.00014 -0.00006 -0.00009 54 8 C 1S 0.01317 -0.00042 0.00037 -0.00009 0.11137 55 2S 0.00026 -0.00020 -0.00006 0.00002 0.00505 56 2PX 0.00020 0.00013 0.00004 0.00001 -0.00011 57 2PY -0.00011 0.00003 0.00005 0.00000 0.00033 58 2PZ -0.00019 0.00000 -0.00003 0.00003 -0.00005 59 3S 0.00600 0.00003 -0.00154 0.00037 0.00408 60 3PX -0.00268 0.00016 0.00085 -0.00014 -0.00001 61 3PY 0.00024 0.00022 0.00022 -0.00005 -0.00247 62 3PZ 0.00192 -0.00021 -0.00078 0.00008 0.00064 63 4XX -0.00039 -0.00009 -0.00003 0.00000 -0.00128 64 4YY -0.00028 -0.00012 0.00007 0.00002 -0.00140 65 4ZZ -0.00033 -0.00014 -0.00003 0.00000 -0.00124 66 4XY 0.00012 0.00002 -0.00002 -0.00002 0.00012 67 4XZ 0.00013 0.00000 -0.00003 0.00001 0.00003 68 4YZ -0.00010 0.00007 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0.66745 44 3S 0.49120 45 3PX 0.32604 46 3PY 0.18127 47 3PZ 0.30260 48 4XX -0.01019 49 4YY 0.00043 50 4ZZ -0.00701 51 4XY 0.00924 52 4XZ 0.00641 53 4YZ 0.00914 54 8 C 1S 1.99186 55 2S 0.70733 56 2PX 0.65651 57 2PY 0.74533 58 2PZ 0.66808 59 3S 0.49735 60 3PX 0.27724 61 3PY 0.22819 62 3PZ 0.30898 63 4XX -0.00949 64 4YY 0.00206 65 4ZZ -0.00821 66 4XY 0.00831 67 4XZ 0.00498 68 4YZ 0.00986 69 9 H 1S 0.53337 70 2S 0.34567 71 10 H 1S 0.53305 72 2S 0.34695 73 11 C 1S 1.99216 74 2S 0.69074 75 2PX 0.60641 76 2PY 0.71449 77 2PZ 0.71124 78 3S 0.62229 79 3PX 0.36592 80 3PY 0.25158 81 3PZ 0.32326 82 4XX -0.01085 83 4YY -0.00157 84 4ZZ 0.00639 85 4XY 0.00678 86 4XZ 0.00560 87 4YZ 0.00908 88 12 H 1S 0.52970 89 2S 0.31717 90 13 H 1S 0.52829 91 2S 0.32218 92 14 C 1S 1.99206 93 2S 0.69867 94 2PX 0.55964 95 2PY 0.73476 96 2PZ 0.71555 97 3S 0.61904 98 3PX 0.42892 99 3PY 0.22396 100 3PZ 0.31727 101 4XX -0.02077 102 4YY 0.00246 103 4ZZ 0.00748 104 4XY 0.00524 105 4XZ 0.00236 106 4YZ 0.01205 107 15 H 1S 0.52884 108 2S 0.32704 109 16 H 1S 0.52813 110 2S 0.31857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094116 0.363569 0.369485 -0.030499 0.005011 0.000515 2 H 0.363569 0.572200 -0.042289 0.000381 -0.000079 -0.000010 3 H 0.369485 -0.042289 0.563451 0.005408 0.005410 -0.000079 4 C -0.030499 0.000381 0.005408 5.094769 0.371417 0.359534 5 H 0.005011 -0.000079 0.005410 0.371417 0.573909 -0.041542 6 H 0.000515 -0.000010 -0.000079 0.359534 -0.041542 0.583248 7 C 0.523491 -0.027224 -0.030732 -0.044166 -0.012590 0.005836 8 C -0.045613 0.005404 -0.012741 0.506948 -0.029657 -0.028637 9 H -0.059730 -0.006677 0.005152 0.006624 -0.000053 -0.000147 10 H 0.006636 -0.000159 -0.000020 -0.059186 0.005132 -0.007094 11 C -0.011637 0.000698 -0.004881 0.176160 -0.025253 -0.012247 12 H 0.000898 -0.000023 0.000024 -0.017967 0.002106 -0.001282 13 H 0.001096 -0.000022 0.000275 -0.017652 -0.003478 0.000303 14 C 0.134511 -0.004936 -0.011377 -0.023143 -0.008313 0.001883 15 H -0.007098 0.000374 -0.001431 0.001029 0.000824 -0.000050 16 H -0.006264 -0.000386 0.000601 0.001083 -0.000025 -0.000051 7 8 9 10 11 12 1 C 0.523491 -0.045613 -0.059730 0.006636 -0.011637 0.000898 2 H -0.027224 0.005404 -0.006677 -0.000159 0.000698 -0.000023 3 H -0.030732 -0.012741 0.005152 -0.000020 -0.004881 0.000024 4 C -0.044166 0.506948 0.006624 -0.059186 0.176160 -0.017967 5 H -0.012590 -0.029657 -0.000053 0.005132 -0.025253 0.002106 6 H 0.005836 -0.028637 -0.000147 -0.007094 -0.012247 -0.001282 7 C 4.777286 0.590955 0.369681 -0.043675 -0.020971 0.000624 8 C 0.590955 4.835726 -0.046092 0.370251 -0.026767 -0.004072 9 H 0.369681 -0.046092 0.617581 -0.008539 -0.000069 0.000003 10 H -0.043675 0.370251 -0.008539 0.615224 0.001102 0.000577 11 C -0.020971 -0.026767 -0.000069 0.001102 5.035691 0.380759 12 H 0.000624 -0.004072 0.000003 0.000577 0.380759 0.563943 13 H 0.000640 0.001081 0.000007 -0.000077 0.372179 -0.040639 14 C -0.006267 -0.029893 0.001144 -0.000181 0.501771 -0.034819 15 H 0.000206 0.000557 -0.000033 0.000006 -0.038347 0.004777 16 H -0.001886 0.000929 0.000185 0.000005 -0.034689 -0.008038 13 14 15 16 1 C 0.001096 0.134511 -0.007098 -0.006264 2 H -0.000022 -0.004936 0.000374 -0.000386 3 H 0.000275 -0.011377 -0.001431 0.000601 4 C -0.017652 -0.023143 0.001029 0.001083 5 H -0.003478 -0.008313 0.000824 -0.000025 6 H 0.000303 0.001883 -0.000050 -0.000051 7 C 0.000640 -0.006267 0.000206 -0.001886 8 C 0.001081 -0.029893 0.000557 0.000929 9 H 0.000007 0.001144 -0.000033 0.000185 10 H -0.000077 -0.000181 0.000006 0.000005 11 C 0.372179 0.501771 -0.038347 -0.034689 12 H -0.040639 -0.034819 0.004777 -0.008038 13 H 0.576641 -0.036499 -0.007984 0.004602 14 C -0.036499 5.058582 0.375124 0.381062 15 H -0.007984 0.375124 0.569080 -0.041160 16 H 0.004602 0.381062 -0.041160 0.550733 Mulliken charges: 1 1 C -0.338489 2 H 0.139179 3 H 0.153745 4 C -0.330738 5 H 0.157181 6 H 0.139819 7 C -0.081208 8 C -0.088380 9 H 0.120962 10 H 0.119998 11 C -0.293501 12 H 0.153129 13 H 0.149525 14 C -0.298647 15 H 0.144126 16 H 0.153299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045565 4 C -0.033738 7 C 0.039754 8 C 0.031618 11 C 0.009153 14 C -0.001222 Electronic spatial extent (au): = 607.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5219 Y= -0.0055 Z= -0.0079 Tot= 0.5220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4724 YY= -36.3309 ZZ= -36.9125 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9005 YY= 1.2410 ZZ= 0.6595 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1810 YYY= -0.3945 ZZZ= 0.3808 XYY= -0.3421 XXY= -0.1899 XXZ= -2.1034 XZZ= -1.1267 YZZ= -0.3778 YYZ= -1.2718 XYZ= -0.2394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.3524 YYYY= -313.5750 ZZZZ= -101.8177 XXXY= -5.7599 XXXZ= -15.2429 YYYX= -4.8052 YYYZ= -2.2389 ZZZX= -1.4477 ZZZY= -0.5853 XXYY= -119.8381 XXZZ= -82.0948 YYZZ= -70.9326 XXYZ= -1.4865 YYXZ= -3.6726 ZZXY= 0.3759 N-N= 2.248892226032D+02 E-N=-9.917934315909D+02 KE= 2.320259663017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189754 15.885780 2 O -10.188234 15.885226 3 O -10.186974 15.884512 4 O -10.185576 15.885912 5 O -10.174992 15.879763 6 O -10.172311 15.882273 7 O -0.800001 1.440141 8 O -0.738408 1.476225 9 O -0.705512 1.479936 10 O -0.618807 1.392315 11 O -0.577020 1.302613 12 O -0.512253 1.298215 13 O -0.482665 0.941259 14 O -0.456829 0.941594 15 O -0.415117 1.209669 16 O -0.401782 1.167885 17 O -0.390398 1.175534 18 O -0.361919 1.118932 19 O -0.352919 1.186240 20 O -0.337947 1.059206 21 O -0.334653 1.194760 22 O -0.239295 1.158166 23 O -0.203971 1.166829 24 V -0.013624 1.424689 25 V 0.029197 1.433517 26 V 0.097672 0.934498 27 V 0.112061 0.892832 28 V 0.137465 1.650628 29 V 0.141792 0.885941 30 V 0.147827 0.984905 31 V 0.151580 1.075889 32 V 0.174976 1.055291 33 V 0.203318 1.020070 34 V 0.205753 1.190216 35 V 0.239233 1.036044 36 V 0.249807 1.178670 37 V 0.281147 1.418962 38 V 0.309160 1.312983 39 V 0.367755 1.494273 40 V 0.416219 1.409493 41 V 0.476851 1.568910 42 V 0.501673 1.594808 43 V 0.521945 1.605511 44 V 0.557874 1.909308 45 V 0.581235 1.969492 46 V 0.585132 1.830057 47 V 0.612678 1.844118 48 V 0.626326 2.318223 49 V 0.639928 2.058801 50 V 0.657385 2.188006 51 V 0.665979 2.356890 52 V 0.695741 2.005855 53 V 0.724861 2.336139 54 V 0.759172 2.615562 55 V 0.815064 2.523468 56 V 0.837075 2.879430 57 V 0.854715 2.665869 58 V 0.865398 2.744331 59 V 0.866836 2.696074 60 V 0.883400 2.803354 61 V 0.893376 2.566034 62 V 0.935563 2.691840 63 V 0.950930 2.633452 64 V 0.958191 2.591074 65 V 0.983303 2.623706 66 V 0.991760 2.350850 67 V 1.043501 2.177591 68 V 1.066213 2.451548 69 V 1.139323 2.289087 70 V 1.153882 2.288084 71 V 1.244561 2.417201 72 V 1.308251 2.287881 73 V 1.363639 2.486212 74 V 1.416214 2.555507 75 V 1.492385 2.682006 76 V 1.539184 2.661830 77 V 1.607803 2.765467 78 V 1.629115 2.788144 79 V 1.747301 2.934636 80 V 1.766320 2.940007 81 V 1.813565 3.027910 82 V 1.894300 3.060777 83 V 1.927020 3.273365 84 V 1.961415 3.243996 85 V 1.967438 3.178708 86 V 2.031425 3.320364 87 V 2.053267 3.382696 88 V 2.084685 3.390754 89 V 2.096347 3.373044 90 V 2.166476 3.437214 91 V 2.170843 3.604570 92 V 2.185295 3.500549 93 V 2.235419 3.517474 94 V 2.278343 3.516026 95 V 2.282224 3.528824 96 V 2.424473 3.708612 97 V 2.499343 4.015151 98 V 2.574082 4.114739 99 V 2.591227 4.276226 100 V 2.611476 3.983406 101 V 2.620430 4.007546 102 V 2.674580 4.477253 103 V 2.858512 4.711838 104 V 3.028987 4.759060 105 V 4.110981 10.127413 106 V 4.220674 10.339302 107 V 4.277445 10.247190 108 V 4.286641 10.196710 109 V 4.442942 10.419241 110 V 4.539954 10.277456 Total kinetic energy from orbitals= 2.320259663017D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H10|ML6614|17-Oc t-2016|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.01 79913732,-0.0158849549,-0.0290546557|H,0.5381511375,-0.9546083553,-0.2 008247332|H,-0.3996966081,0.0906511659,0.9665499317|C,-1.5710421577,2. 3571820957,0.0359542396|H,-1.5645387295,1.9329268395,1.0381149792|H,-2 .1467055945,3.2805006451,-0.0161093531|C,0.3707904221,1.1224333291,-0. 7699539579|C,-0.3716947492,2.2892780156,-0.7197514764|H,1.1395577032,1 .0264911546,-1.5359483735|H,-0.1642235959,3.0740909732,-1.4449377167|C ,-2.7956430722,0.9661638175,-0.715990937|H,-2.9989454636,1.428402693,- 1.6789427028|H,-3.6026878242,1.115895433,0.000074469|C,-2.1938985069,- 0.3231252055,-0.7356894734|H,-2.4389324266,-1.0381001111,0.0443475076| H,-1.8897573777,-0.7600973356,-1.6800512372||Version=EM64W-G09RevD.01| State=1-A|HF=-234.5463046|RMSD=5.405e-009|RMSF=5.163e-003|Dipole=-0.19 727,-0.0569141,-0.0049867|Quadrupole=-0.8039059,0.3510464,0.4528596,-1 .287607,-1.4221192,-0.8086364|PG=C01 [X(C6H10)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:33:18 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0179913732,-0.0158849549,-0.0290546557 H,0,0.5381511375,-0.9546083553,-0.2008247332 H,0,-0.3996966081,0.0906511659,0.9665499317 C,0,-1.5710421577,2.3571820957,0.0359542396 H,0,-1.5645387295,1.9329268395,1.0381149792 H,0,-2.1467055945,3.2805006451,-0.0161093531 C,0,0.3707904221,1.1224333291,-0.7699539579 C,0,-0.3716947492,2.2892780156,-0.7197514764 H,0,1.1395577032,1.0264911546,-1.5359483735 H,0,-0.1642235959,3.0740909732,-1.4449377167 C,0,-2.7956430722,0.9661638175,-0.715990937 H,0,-2.9989454636,1.428402693,-1.6789427028 H,0,-3.6026878242,1.115895433,0.000074469 C,0,-2.1938985069,-0.3231252055,-0.7356894734 H,0,-2.4389324266,-1.0381001111,0.0443475076 H,0,-1.8897573777,-0.7600973356,-1.6800512372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0849 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4033 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3423 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4192 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.0 frozen, calculate D2E/DX2 analyt! ! R9 R(7,8) 1.384 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0895 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4229 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7923 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.1094 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 112.1852 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 117.8167 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 94.5163 calculate D2E/DX2 analytically ! ! A7 A(6,4,8) 117.4969 calculate D2E/DX2 analytically ! ! A8 A(6,4,11) 104.3577 calculate D2E/DX2 analytically ! ! A9 A(8,4,11) 106.4972 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 121.9986 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 118.5017 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.5757 calculate D2E/DX2 analytically ! ! A13 A(4,8,7) 120.8666 calculate D2E/DX2 analytically ! ! A14 A(4,8,10) 118.772 calculate D2E/DX2 analytically ! ! A15 A(7,8,10) 118.781 calculate D2E/DX2 analytically ! ! A16 A(4,11,12) 98.7301 calculate D2E/DX2 analytically ! ! A17 A(4,11,13) 96.3669 calculate D2E/DX2 analytically ! ! A18 A(4,11,14) 112.1142 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 112.6576 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 116.8719 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 116.5497 calculate D2E/DX2 analytically ! ! A22 A(11,14,15) 119.4129 calculate D2E/DX2 analytically ! ! A23 A(11,14,16) 119.7302 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 115.0599 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 171.2525 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 2.4151 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -36.6677 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 154.4949 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) 44.8853 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) -149.622 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) -176.0081 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) -10.5154 calculate D2E/DX2 analytically ! ! D9 D(11,4,8,7) -59.5395 calculate D2E/DX2 analytically ! ! D10 D(11,4,8,10) 105.9532 calculate D2E/DX2 analytically ! ! D11 D(5,4,11,12) 170.0165 calculate D2E/DX2 analytically ! ! D12 D(5,4,11,13) 55.8561 calculate D2E/DX2 analytically ! ! D13 D(5,4,11,14) -66.2036 calculate D2E/DX2 analytically ! ! D14 D(6,4,11,12) 55.7357 calculate D2E/DX2 analytically ! ! D15 D(6,4,11,13) -58.4247 calculate D2E/DX2 analytically ! ! D16 D(6,4,11,14) 179.5157 calculate D2E/DX2 analytically ! ! D17 D(8,4,11,12) -69.2139 calculate D2E/DX2 analytically ! ! D18 D(8,4,11,13) 176.6257 calculate D2E/DX2 analytically ! ! D19 D(8,4,11,14) 54.5661 calculate D2E/DX2 analytically ! ! D20 D(1,7,8,4) -3.4127 calculate D2E/DX2 analytically ! ! D21 D(1,7,8,10) -168.9042 calculate D2E/DX2 analytically ! ! D22 D(9,7,8,4) 165.4168 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,10) -0.0747 calculate D2E/DX2 analytically ! ! D24 D(4,11,14,15) 100.068 calculate D2E/DX2 analytically ! ! D25 D(4,11,14,16) -108.0587 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,15) -147.0045 calculate D2E/DX2 analytically ! ! D27 D(12,11,14,16) 4.8687 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,15) -9.617 calculate D2E/DX2 analytically ! ! D29 D(13,11,14,16) 142.2563 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 0.017991 -0.015885 -0.029055 2 1 0 0.538151 -0.954608 -0.200825 3 1 0 -0.399697 0.090651 0.966550 4 6 0 -1.571042 2.357182 0.035954 5 1 0 -1.564539 1.932927 1.038115 6 1 0 -2.146706 3.280501 -0.016109 7 6 0 0.370790 1.122433 -0.769954 8 6 0 -0.371695 2.289278 -0.719751 9 1 0 1.139558 1.026491 -1.535948 10 1 0 -0.164224 3.074091 -1.444938 11 6 0 -2.795643 0.966164 -0.715991 12 1 0 -2.998945 1.428403 -1.678943 13 1 0 -3.602688 1.115895 0.000074 14 6 0 -2.193899 -0.323125 -0.735689 15 1 0 -2.438932 -1.038100 0.044348 16 1 0 -1.889757 -0.760097 -1.680051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086864 0.000000 3 H 1.084916 1.826168 0.000000 4 C 2.856694 3.933537 2.715736 0.000000 5 H 2.727842 3.780759 2.180816 1.088283 0.000000 6 H 3.943633 5.017841 3.767333 1.089319 1.807280 7 C 1.403270 2.160097 2.161867 2.438197 2.769749 8 C 2.437764 3.408798 2.770985 1.419203 2.154056 9 H 2.148299 2.463534 3.083439 3.404257 3.841818 10 H 3.403804 4.274525 3.843388 2.164749 3.070617 11 C 3.058241 3.881874 3.055818 2.000000 2.350986 12 H 3.729612 4.513826 3.942627 2.417108 3.113594 13 H 3.793559 4.633993 3.499193 2.381106 2.428810 14 C 2.342261 2.854636 2.507587 2.857872 2.938069 15 H 2.662102 2.988328 2.506595 3.504461 3.252559 16 H 2.630427 2.849682 3.154133 3.572630 3.840127 6 7 8 9 10 6 H 0.000000 7 C 3.400489 0.000000 8 C 2.151348 1.383955 0.000000 9 H 4.264973 1.089475 2.131828 0.000000 10 H 2.452425 2.133263 1.088518 2.429155 0.000000 11 C 2.503419 3.170746 2.761552 4.020171 3.449506 12 H 2.630892 3.503569 2.926363 4.160431 3.286137 13 H 2.608766 4.047409 3.512021 4.985604 4.212556 14 C 3.675070 2.944222 3.185174 3.684265 4.020409 15 H 4.328899 3.636693 3.991086 4.423287 4.929745 16 H 4.377346 3.079330 3.539121 3.519860 4.211145 11 12 13 14 15 11 C 0.000000 12 H 1.087324 0.000000 13 H 1.089261 1.811426 0.000000 14 C 1.422937 2.146084 2.144019 0.000000 15 H 2.173115 3.060552 2.448670 1.086135 0.000000 16 H 2.174861 2.453535 3.045702 1.084097 1.830964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.846618 -1.318189 0.459187 2 1 0 1.095458 -2.363694 0.297105 3 1 0 0.481566 -1.092512 1.455604 4 6 0 -0.049873 1.393865 0.501284 5 1 0 -0.147950 0.994788 1.508994 6 1 0 -0.358328 2.436805 0.440074 7 6 0 1.484075 -0.324138 -0.298889 8 6 0 1.080865 0.999211 -0.260173 9 1 0 2.192323 -0.630829 -1.067837 10 1 0 1.483966 1.691670 -0.996978 11 6 0 -1.608359 0.372305 -0.225036 12 1 0 -1.689413 0.861034 -1.192945 13 1 0 -2.339567 0.740486 0.493481 14 6 0 -1.373210 -1.031056 -0.230818 15 1 0 -1.793351 -1.645555 0.560106 16 1 0 -1.205406 -1.544186 -1.170927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262602 3.5236756 2.2988654 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.599875797082 -2.491015800915 0.867736799884 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 1.599875797082 -2.491015800915 0.867736799884 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 1.599875797082 -2.491015800915 0.867736799884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.599875797082 -2.491015800915 0.867736799884 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.070115278818 -4.466734079336 0.561446474806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.070115278818 -4.466734079336 0.561446474806 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.910027732074 -2.064547567654 2.750693704552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.910027732074 -2.064547567654 2.750693704552 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.094246245126 2.634022183742 0.947288788550 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 C4 Shell 10 SP 3 bf 21 - 24 -0.094246245126 2.634022183742 0.947288788550 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 C4 Shell 11 SP 1 bf 25 - 28 -0.094246245126 2.634022183742 0.947288788550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.094246245126 2.634022183742 0.947288788550 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.279585231215 1.879876071109 2.851584700714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.279585231215 1.879876071109 2.851584700714 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.677140844329 4.604894525887 0.831619677516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.677140844329 4.604894525887 0.831619677516 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.804495413323 -0.612532280447 -0.564818944443 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 C7 Shell 18 SP 3 bf 40 - 43 2.804495413323 -0.612532280447 -0.564818944443 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 C7 Shell 19 SP 1 bf 44 - 47 2.804495413323 -0.612532280447 -0.564818944443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.804495413323 -0.612532280447 -0.564818944443 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.042539491609 1.888235935241 -0.491655596817 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 2.042539491609 1.888235935241 -0.491655596817 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 2.042539491609 1.888235935241 -0.491655596817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.042539491609 1.888235935241 -0.491655596817 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.142890806676 -1.192094102810 -2.017919374562 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 4.142890806676 -1.192094102810 -2.017919374562 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.804289483089 3.196793329302 -1.884015019004 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 2.804289483089 3.196793329302 -1.884015019004 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -3.039357128339 0.703555191243 -0.425256787495 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 -3.039357128339 0.703555191243 -0.425256787495 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 -3.039357128339 0.703555191243 -0.425256787495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -3.039357128339 0.703555191243 -0.425256787495 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.192528658479 1.627119030742 -2.254338787553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.192528658479 1.627119030742 -2.254338787553 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -4.421141306660 1.399315831662 0.932544368862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -4.421141306660 1.399315831662 0.932544368862 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.594990408545 -1.948412955137 -0.436182804140 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 C14 Shell 38 SP 3 bf 93 - 96 -2.594990408545 -1.948412955137 -0.436182804140 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 C14 Shell 39 SP 1 bf 97 - 100 -2.594990408545 -1.948412955137 -0.436182804140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.594990408545 -1.948412955137 -0.436182804140 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.388941375714 -3.109648341351 1.058446960009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.388941375714 -3.109648341351 1.058446960009 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.277887404282 -2.918088339910 -2.212731438580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.277887404282 -2.918088339910 -2.212731438580 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8892226032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki.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=19629291. 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) = -234.546304560 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0109 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D+02 9.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D+01 6.59D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-02 5.90D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-04 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.95D-08 3.73D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.33D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.34D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 70.20 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 Alpha occ. eigenvalues -- -10.17231 -0.80000 -0.73841 -0.70551 -0.61881 Alpha occ. eigenvalues -- -0.57702 -0.51225 -0.48266 -0.45683 -0.41512 Alpha occ. eigenvalues -- -0.40178 -0.39040 -0.36192 -0.35292 -0.33795 Alpha occ. eigenvalues -- -0.33465 -0.23930 -0.20397 Alpha virt. eigenvalues -- -0.01362 0.02920 0.09767 0.11206 0.13747 Alpha virt. eigenvalues -- 0.14179 0.14783 0.15158 0.17498 0.20332 Alpha virt. eigenvalues -- 0.20575 0.23923 0.24981 0.28115 0.30916 Alpha virt. eigenvalues -- 0.36776 0.41622 0.47685 0.50167 0.52194 Alpha virt. eigenvalues -- 0.55787 0.58123 0.58513 0.61268 0.62633 Alpha virt. eigenvalues -- 0.63993 0.65739 0.66598 0.69574 0.72486 Alpha virt. eigenvalues -- 0.75917 0.81506 0.83707 0.85472 0.86540 Alpha virt. eigenvalues -- 0.86684 0.88340 0.89338 0.93556 0.95093 Alpha virt. eigenvalues -- 0.95819 0.98330 0.99176 1.04350 1.06621 Alpha virt. eigenvalues -- 1.13932 1.15388 1.24456 1.30825 1.36364 Alpha virt. eigenvalues -- 1.41621 1.49239 1.53918 1.60780 1.62912 Alpha virt. eigenvalues -- 1.74730 1.76632 1.81357 1.89430 1.92702 Alpha virt. eigenvalues -- 1.96142 1.96744 2.03142 2.05327 2.08469 Alpha virt. eigenvalues -- 2.09635 2.16648 2.17084 2.18529 2.23542 Alpha virt. eigenvalues -- 2.27834 2.28222 2.42447 2.49934 2.57408 Alpha virt. eigenvalues -- 2.59123 2.61148 2.62043 2.67458 2.85851 Alpha virt. eigenvalues -- 3.02899 4.11098 4.22067 4.27744 4.28664 Alpha virt. eigenvalues -- 4.44294 4.53995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 1 1 C 1S -0.00251 0.00060 0.99274 -0.00103 -0.02164 2 2S -0.00052 0.00017 0.04962 -0.00076 -0.00138 3 2PX 0.00016 0.00000 -0.00025 0.00008 -0.00019 4 2PY -0.00016 0.00002 0.00013 -0.00008 -0.00021 5 2PZ -0.00004 0.00002 -0.00004 0.00001 0.00016 6 3S 0.00276 -0.00078 -0.01721 0.00318 0.00494 7 3PX -0.00051 0.00011 0.00050 -0.00136 0.00079 8 3PY 0.00165 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0.00000 0.00000 -0.00004 69 9 H 1S -0.00006 0.00002 -0.00007 0.00000 -0.00037 70 2S -0.00014 0.00001 0.00039 -0.00027 0.00166 71 10 H 1S -0.00010 0.00002 -0.00004 0.00001 -0.00006 72 2S 0.00036 -0.00028 -0.00009 -0.00001 0.00056 73 11 C 1S 0.00583 0.98941 -0.00058 -0.08469 0.00015 74 2S -0.00045 0.04953 0.00024 -0.00471 -0.00005 75 2PX 0.00008 0.00018 0.00000 -0.00008 -0.00006 76 2PY 0.00001 0.00004 0.00004 0.00033 0.00004 77 2PZ 0.00003 0.00011 -0.00001 -0.00001 0.00000 78 3S 0.00439 -0.01771 -0.00188 0.00689 0.00004 79 3PX 0.00174 -0.00113 -0.00090 0.00075 0.00002 80 3PY 0.00086 0.00048 0.00028 -0.00227 0.00007 81 3PZ 0.00073 -0.00054 -0.00023 0.00013 0.00032 82 4XX -0.00007 -0.00911 -0.00001 0.00063 -0.00004 83 4YY -0.00022 -0.00880 0.00010 0.00023 -0.00003 84 4ZZ -0.00025 -0.00884 0.00004 0.00059 -0.00007 85 4XY 0.00009 -0.00017 0.00004 0.00003 0.00003 86 4XZ 0.00010 -0.00017 -0.00005 0.00002 0.00001 87 4YZ 0.00002 -0.00007 0.00001 -0.00001 -0.00002 88 12 H 1S -0.00027 -0.00004 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0.66745 44 3S 0.49120 45 3PX 0.32604 46 3PY 0.18127 47 3PZ 0.30260 48 4XX -0.01019 49 4YY 0.00043 50 4ZZ -0.00701 51 4XY 0.00924 52 4XZ 0.00641 53 4YZ 0.00914 54 8 C 1S 1.99186 55 2S 0.70733 56 2PX 0.65651 57 2PY 0.74533 58 2PZ 0.66808 59 3S 0.49735 60 3PX 0.27724 61 3PY 0.22819 62 3PZ 0.30898 63 4XX -0.00949 64 4YY 0.00206 65 4ZZ -0.00821 66 4XY 0.00831 67 4XZ 0.00498 68 4YZ 0.00986 69 9 H 1S 0.53337 70 2S 0.34567 71 10 H 1S 0.53305 72 2S 0.34695 73 11 C 1S 1.99216 74 2S 0.69074 75 2PX 0.60641 76 2PY 0.71449 77 2PZ 0.71124 78 3S 0.62229 79 3PX 0.36592 80 3PY 0.25158 81 3PZ 0.32326 82 4XX -0.01085 83 4YY -0.00157 84 4ZZ 0.00639 85 4XY 0.00678 86 4XZ 0.00560 87 4YZ 0.00908 88 12 H 1S 0.52970 89 2S 0.31717 90 13 H 1S 0.52829 91 2S 0.32218 92 14 C 1S 1.99206 93 2S 0.69867 94 2PX 0.55964 95 2PY 0.73476 96 2PZ 0.71555 97 3S 0.61904 98 3PX 0.42892 99 3PY 0.22396 100 3PZ 0.31727 101 4XX -0.02077 102 4YY 0.00246 103 4ZZ 0.00748 104 4XY 0.00524 105 4XZ 0.00236 106 4YZ 0.01205 107 15 H 1S 0.52884 108 2S 0.32704 109 16 H 1S 0.52813 110 2S 0.31857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094116 0.363569 0.369485 -0.030499 0.005011 0.000515 2 H 0.363569 0.572200 -0.042289 0.000381 -0.000079 -0.000010 3 H 0.369485 -0.042289 0.563451 0.005408 0.005410 -0.000079 4 C -0.030499 0.000381 0.005408 5.094769 0.371417 0.359534 5 H 0.005011 -0.000079 0.005410 0.371417 0.573909 -0.041542 6 H 0.000515 -0.000010 -0.000079 0.359534 -0.041542 0.583248 7 C 0.523491 -0.027224 -0.030732 -0.044166 -0.012590 0.005836 8 C -0.045613 0.005404 -0.012741 0.506948 -0.029657 -0.028637 9 H -0.059730 -0.006677 0.005152 0.006624 -0.000053 -0.000147 10 H 0.006636 -0.000159 -0.000020 -0.059186 0.005132 -0.007094 11 C -0.011637 0.000698 -0.004881 0.176160 -0.025253 -0.012247 12 H 0.000898 -0.000023 0.000024 -0.017967 0.002106 -0.001282 13 H 0.001096 -0.000022 0.000275 -0.017652 -0.003478 0.000303 14 C 0.134511 -0.004936 -0.011377 -0.023143 -0.008313 0.001883 15 H -0.007098 0.000374 -0.001431 0.001029 0.000824 -0.000050 16 H -0.006264 -0.000386 0.000601 0.001083 -0.000025 -0.000051 7 8 9 10 11 12 1 C 0.523491 -0.045613 -0.059730 0.006636 -0.011637 0.000898 2 H -0.027224 0.005404 -0.006677 -0.000159 0.000698 -0.000023 3 H -0.030732 -0.012741 0.005152 -0.000020 -0.004881 0.000024 4 C -0.044166 0.506948 0.006624 -0.059186 0.176160 -0.017967 5 H -0.012590 -0.029657 -0.000053 0.005132 -0.025253 0.002106 6 H 0.005836 -0.028637 -0.000147 -0.007094 -0.012247 -0.001282 7 C 4.777286 0.590955 0.369681 -0.043675 -0.020971 0.000624 8 C 0.590955 4.835727 -0.046092 0.370251 -0.026767 -0.004072 9 H 0.369681 -0.046092 0.617581 -0.008539 -0.000069 0.000003 10 H -0.043675 0.370251 -0.008539 0.615224 0.001102 0.000577 11 C -0.020971 -0.026767 -0.000069 0.001102 5.035691 0.380759 12 H 0.000624 -0.004072 0.000003 0.000577 0.380759 0.563943 13 H 0.000640 0.001081 0.000007 -0.000077 0.372179 -0.040639 14 C -0.006267 -0.029893 0.001144 -0.000181 0.501771 -0.034819 15 H 0.000206 0.000557 -0.000033 0.000006 -0.038347 0.004777 16 H -0.001886 0.000929 0.000185 0.000005 -0.034689 -0.008038 13 14 15 16 1 C 0.001096 0.134511 -0.007098 -0.006264 2 H -0.000022 -0.004936 0.000374 -0.000386 3 H 0.000275 -0.011377 -0.001431 0.000601 4 C -0.017652 -0.023143 0.001029 0.001083 5 H -0.003478 -0.008313 0.000824 -0.000025 6 H 0.000303 0.001883 -0.000050 -0.000051 7 C 0.000640 -0.006267 0.000206 -0.001886 8 C 0.001081 -0.029893 0.000557 0.000929 9 H 0.000007 0.001144 -0.000033 0.000185 10 H -0.000077 -0.000181 0.000006 0.000005 11 C 0.372179 0.501771 -0.038347 -0.034689 12 H -0.040639 -0.034819 0.004777 -0.008038 13 H 0.576641 -0.036499 -0.007984 0.004602 14 C -0.036499 5.058582 0.375124 0.381062 15 H -0.007984 0.375124 0.569080 -0.041160 16 H 0.004602 0.381062 -0.041160 0.550733 Mulliken charges: 1 1 C -0.338489 2 H 0.139179 3 H 0.153745 4 C -0.330738 5 H 0.157181 6 H 0.139819 7 C -0.081208 8 C -0.088381 9 H 0.120962 10 H 0.119998 11 C -0.293501 12 H 0.153129 13 H 0.149525 14 C -0.298647 15 H 0.144126 16 H 0.153299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045565 4 C -0.033738 7 C 0.039754 8 C 0.031617 11 C 0.009153 14 C -0.001222 APT charges: 1 1 C 0.063511 2 H -0.011540 3 H -0.006255 4 C 0.124529 5 H -0.021606 6 H -0.012396 7 C -0.017661 8 C -0.097641 9 H 0.001160 10 H 0.006493 11 C 0.028101 12 H -0.027780 13 H -0.011118 14 C 0.011623 15 H -0.015615 16 H -0.013805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045716 4 C 0.090527 7 C -0.016501 8 C -0.091147 11 C -0.010797 14 C -0.017798 Electronic spatial extent (au): = 607.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5219 Y= -0.0055 Z= -0.0079 Tot= 0.5220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4724 YY= -36.3309 ZZ= -36.9125 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9005 YY= 1.2410 ZZ= 0.6595 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1810 YYY= -0.3945 ZZZ= 0.3808 XYY= -0.3421 XXY= -0.1899 XXZ= -2.1034 XZZ= -1.1267 YZZ= -0.3778 YYZ= -1.2718 XYZ= -0.2394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.3523 YYYY= -313.5750 ZZZZ= -101.8177 XXXY= -5.7599 XXXZ= -15.2429 YYYX= -4.8052 YYYZ= -2.2389 ZZZX= -1.4477 ZZZY= -0.5853 XXYY= -119.8381 XXZZ= -82.0948 YYZZ= -70.9326 XXYZ= -1.4865 YYXZ= -3.6726 ZZXY= 0.3759 N-N= 2.248892226032D+02 E-N=-9.917934343865D+02 KE= 2.320259671309D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189754 15.885780 2 O -10.188234 15.885226 3 O -10.186974 15.884512 4 O -10.185577 15.885912 5 O -10.174992 15.879763 6 O -10.172311 15.882273 7 O -0.800001 1.440141 8 O -0.738408 1.476225 9 O -0.705512 1.479936 10 O -0.618807 1.392315 11 O -0.577020 1.302613 12 O -0.512253 1.298215 13 O -0.482665 0.941259 14 O -0.456829 0.941594 15 O -0.415117 1.209669 16 O -0.401782 1.167885 17 O -0.390398 1.175534 18 O -0.361919 1.118932 19 O -0.352919 1.186240 20 O -0.337948 1.059206 21 O -0.334653 1.194760 22 O -0.239296 1.158166 23 O -0.203971 1.166829 24 V -0.013624 1.424689 25 V 0.029197 1.433517 26 V 0.097672 0.934498 27 V 0.112061 0.892832 28 V 0.137465 1.650629 29 V 0.141792 0.885941 30 V 0.147827 0.984905 31 V 0.151580 1.075889 32 V 0.174976 1.055291 33 V 0.203318 1.020070 34 V 0.205753 1.190217 35 V 0.239233 1.036044 36 V 0.249807 1.178670 37 V 0.281147 1.418962 38 V 0.309160 1.312983 39 V 0.367755 1.494274 40 V 0.416219 1.409493 41 V 0.476851 1.568910 42 V 0.501673 1.594808 43 V 0.521945 1.605511 44 V 0.557874 1.909308 45 V 0.581235 1.969492 46 V 0.585132 1.830057 47 V 0.612678 1.844118 48 V 0.626326 2.318222 49 V 0.639928 2.058801 50 V 0.657385 2.188006 51 V 0.665979 2.356890 52 V 0.695741 2.005855 53 V 0.724861 2.336139 54 V 0.759172 2.615562 55 V 0.815064 2.523468 56 V 0.837075 2.879430 57 V 0.854715 2.665869 58 V 0.865398 2.744331 59 V 0.866836 2.696073 60 V 0.883400 2.803354 61 V 0.893376 2.566034 62 V 0.935563 2.691840 63 V 0.950930 2.633452 64 V 0.958191 2.591074 65 V 0.983303 2.623706 66 V 0.991760 2.350850 67 V 1.043501 2.177591 68 V 1.066213 2.451548 69 V 1.139323 2.289087 70 V 1.153882 2.288084 71 V 1.244561 2.417201 72 V 1.308251 2.287881 73 V 1.363639 2.486212 74 V 1.416214 2.555507 75 V 1.492385 2.682006 76 V 1.539184 2.661830 77 V 1.607803 2.765468 78 V 1.629115 2.788144 79 V 1.747301 2.934636 80 V 1.766320 2.940007 81 V 1.813565 3.027910 82 V 1.894300 3.060777 83 V 1.927020 3.273365 84 V 1.961415 3.243996 85 V 1.967438 3.178708 86 V 2.031425 3.320364 87 V 2.053267 3.382696 88 V 2.084685 3.390754 89 V 2.096347 3.373044 90 V 2.166476 3.437214 91 V 2.170843 3.604570 92 V 2.185295 3.500549 93 V 2.235419 3.517474 94 V 2.278343 3.516026 95 V 2.282224 3.528824 96 V 2.424473 3.708612 97 V 2.499343 4.015151 98 V 2.574082 4.114739 99 V 2.591227 4.276226 100 V 2.611475 3.983406 101 V 2.620430 4.007546 102 V 2.674580 4.477253 103 V 2.858512 4.711838 104 V 3.028987 4.759060 105 V 4.110981 10.127413 106 V 4.220674 10.339302 107 V 4.277444 10.247190 108 V 4.286641 10.196710 109 V 4.442942 10.419241 110 V 4.539954 10.277456 Total kinetic energy from orbitals= 2.320259671309D+02 Exact polarizability: 81.141 -0.604 78.926 -4.216 -1.689 50.526 Approx polarizability: 145.007 2.913 132.879 -4.614 -3.190 73.778 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 --- -605.3090 -0.0004 0.0002 0.0005 24.9714 68.2595 Low frequencies --- 79.4851 130.6130 187.5884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.9958003 3.6628248 0.8686912 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 -- -605.3086 127.5391 187.1745 Red. masses -- 7.7042 3.5472 2.3468 Frc consts -- 1.6631 0.0340 0.0484 IR Inten -- 1.3220 1.1850 0.0820 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.01 0.08 0.25 -0.07 0.01 0.10 -0.01 0.11 2 1 0.24 -0.02 0.07 0.30 -0.04 -0.06 0.15 -0.01 0.20 3 1 -0.23 0.01 -0.14 0.16 -0.13 -0.02 -0.05 0.06 0.04 4 6 0.33 0.19 0.12 -0.17 -0.17 -0.02 -0.06 -0.05 -0.09 5 1 -0.12 -0.14 -0.07 -0.09 -0.16 -0.01 0.07 0.07 -0.02 6 1 0.11 0.11 0.06 -0.14 -0.15 0.06 -0.05 -0.05 -0.14 7 6 0.02 -0.07 0.03 0.07 0.02 -0.01 0.05 -0.03 0.05 8 6 -0.01 0.06 0.04 -0.06 -0.02 0.02 -0.04 -0.05 -0.08 9 1 -0.16 -0.02 -0.15 0.11 0.12 -0.01 0.10 -0.05 0.10 10 1 -0.15 -0.07 -0.16 -0.10 0.04 0.06 -0.07 -0.09 -0.13 11 6 -0.33 -0.21 -0.14 0.11 0.15 -0.08 -0.02 0.07 0.18 12 1 0.05 0.06 -0.02 0.22 -0.01 -0.18 -0.28 0.24 0.28 13 1 0.09 0.11 0.10 -0.02 0.30 -0.28 0.05 -0.15 0.36 14 6 -0.35 0.04 -0.11 -0.20 0.08 0.09 -0.03 0.06 -0.17 15 1 0.09 -0.03 0.06 -0.19 0.27 0.24 -0.03 -0.17 -0.36 16 1 0.18 -0.04 0.04 -0.24 -0.10 0.18 0.11 0.31 -0.29 4 5 6 A A A Frequencies -- 293.8653 379.3480 444.6851 Red. masses -- 2.4703 2.5390 3.2735 Frc consts -- 0.1257 0.2153 0.3814 IR Inten -- 0.0037 0.7680 0.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.15 -0.10 0.20 0.01 -0.02 -0.01 -0.01 2 1 0.01 0.04 0.27 -0.09 0.16 0.32 0.13 0.02 0.03 3 1 0.11 0.21 0.15 -0.21 0.43 -0.08 -0.21 -0.05 -0.07 4 6 0.04 -0.06 0.15 0.05 -0.19 0.02 0.03 0.12 0.01 5 1 0.11 -0.20 0.10 0.16 -0.41 -0.06 0.17 0.37 0.13 6 1 0.03 -0.05 0.32 0.01 -0.19 0.30 -0.11 0.07 -0.22 7 6 -0.14 -0.03 -0.10 0.11 0.05 -0.03 -0.09 0.04 0.02 8 6 -0.12 -0.03 -0.07 0.09 0.04 -0.05 0.00 0.07 0.00 9 1 -0.34 -0.12 -0.25 0.22 -0.04 0.11 -0.10 0.04 0.01 10 1 -0.31 -0.04 -0.19 0.11 0.15 0.07 -0.05 -0.01 -0.11 11 6 0.09 0.03 -0.07 -0.01 -0.04 0.01 0.30 -0.07 0.09 12 1 0.28 0.06 -0.07 -0.03 -0.02 0.02 0.39 -0.04 0.09 13 1 -0.02 0.02 -0.19 0.04 0.02 0.04 0.24 -0.01 0.00 14 6 0.09 0.03 -0.06 -0.13 -0.06 -0.02 -0.20 -0.17 -0.08 15 1 -0.04 0.02 -0.14 -0.09 -0.03 0.03 -0.30 -0.13 -0.11 16 1 0.26 0.04 -0.03 -0.22 -0.08 -0.02 -0.28 -0.13 -0.12 7 8 9 A A A Frequencies -- 510.0463 606.4740 662.7942 Red. masses -- 2.3798 1.9685 1.1366 Frc consts -- 0.3648 0.4266 0.2942 IR Inten -- 2.2154 1.5461 2.6028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.00 0.06 -0.08 0.01 -0.01 0.01 2 1 0.10 0.00 -0.18 -0.06 -0.01 0.32 0.12 -0.01 0.17 3 1 -0.28 -0.30 -0.09 -0.17 0.43 -0.23 -0.19 0.07 -0.09 4 6 0.07 0.00 0.07 -0.03 0.06 0.09 0.00 0.01 0.01 5 1 0.30 -0.14 0.03 -0.13 0.42 0.23 -0.07 -0.04 -0.02 6 1 -0.03 -0.03 0.20 0.08 0.07 -0.31 -0.01 0.01 0.04 7 6 0.09 0.06 0.18 0.15 -0.06 -0.08 -0.04 -0.01 0.00 8 6 -0.15 -0.01 -0.19 -0.10 -0.14 0.06 -0.03 -0.01 0.02 9 1 0.28 0.07 0.35 0.27 0.07 -0.01 -0.02 0.00 0.02 10 1 -0.33 -0.12 -0.39 -0.24 -0.09 0.03 -0.05 -0.02 0.00 11 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.04 0.01 -0.04 12 1 0.12 0.03 -0.02 0.15 0.01 0.00 -0.31 0.05 0.01 13 1 0.00 0.05 -0.05 -0.10 0.02 -0.10 0.30 -0.05 0.24 14 6 0.03 0.02 0.02 0.01 0.01 0.01 0.04 0.02 -0.05 15 1 0.01 0.06 0.05 0.00 0.00 0.00 0.49 0.19 0.32 16 1 -0.04 -0.01 0.03 -0.01 0.01 0.00 -0.48 -0.18 -0.04 10 11 12 A A A Frequencies -- 717.0854 788.2679 839.1645 Red. masses -- 1.2496 1.3159 1.3336 Frc consts -- 0.3786 0.4818 0.5533 IR Inten -- 16.1272 11.2802 4.2134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.00 0.00 0.04 -0.02 -0.04 0.00 2 1 -0.42 0.02 -0.32 -0.04 0.01 -0.07 0.51 0.05 0.23 3 1 0.25 -0.07 0.14 0.54 -0.04 0.26 0.13 -0.03 0.06 4 6 0.00 -0.04 0.00 0.00 0.08 0.04 0.02 -0.04 0.03 5 1 -0.02 0.10 0.06 0.00 -0.02 0.00 0.23 0.24 0.17 6 1 -0.11 -0.09 -0.18 0.28 0.17 0.21 -0.10 -0.09 -0.18 7 6 0.09 0.01 0.05 0.06 0.01 -0.01 -0.03 0.02 -0.01 8 6 0.03 -0.01 0.04 -0.06 -0.05 -0.05 0.10 0.03 0.02 9 1 -0.34 -0.06 -0.32 0.08 0.03 0.00 -0.03 -0.01 0.00 10 1 -0.38 -0.16 -0.33 0.19 0.07 0.20 -0.18 -0.10 -0.26 11 6 0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.09 0.03 -0.01 12 1 -0.07 0.03 0.01 -0.21 0.03 -0.01 0.02 -0.02 -0.05 13 1 0.11 0.00 0.08 -0.03 -0.12 0.03 -0.26 -0.01 -0.16 14 6 -0.02 0.00 -0.03 -0.01 -0.06 -0.03 0.04 -0.01 0.00 15 1 0.08 0.04 0.05 -0.29 0.07 -0.07 -0.16 0.03 -0.07 16 1 -0.11 -0.04 -0.02 -0.44 -0.10 -0.10 -0.43 0.02 -0.12 13 14 15 A A A Frequencies -- 870.7862 911.3179 947.4047 Red. masses -- 1.0544 1.2225 1.3048 Frc consts -- 0.4711 0.5982 0.6900 IR Inten -- 1.2216 8.4666 22.7409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.03 -0.04 0.05 -0.05 0.02 2 1 0.09 0.01 0.06 0.13 -0.04 0.25 -0.36 -0.15 0.05 3 1 -0.06 0.01 -0.04 -0.10 0.14 -0.12 -0.27 0.10 -0.13 4 6 0.01 -0.01 0.01 -0.02 0.06 -0.05 -0.07 0.06 -0.01 5 1 0.00 0.02 0.01 -0.21 -0.32 -0.22 0.25 -0.04 0.00 6 1 -0.06 -0.03 -0.05 0.06 0.10 0.31 0.09 0.14 0.37 7 6 0.00 0.00 -0.01 0.04 -0.01 0.03 0.03 -0.02 -0.02 8 6 0.02 0.01 0.02 0.00 0.01 0.05 0.06 0.05 0.00 9 1 0.03 0.02 0.02 -0.19 0.05 -0.21 -0.03 -0.03 -0.07 10 1 -0.08 -0.02 -0.07 -0.20 -0.15 -0.21 -0.02 -0.10 -0.20 11 6 0.02 0.00 -0.05 0.02 -0.01 0.00 0.00 0.04 0.04 12 1 -0.24 0.32 0.14 -0.11 -0.16 -0.07 -0.03 -0.01 0.01 13 1 0.11 -0.35 0.23 0.20 0.16 0.08 -0.45 -0.32 -0.23 14 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.01 -0.03 -0.03 15 1 -0.50 0.33 0.01 -0.32 -0.13 -0.22 0.10 0.09 0.11 16 1 0.28 -0.32 0.24 -0.12 0.22 -0.10 -0.04 -0.19 0.05 16 17 18 A A A Frequencies -- 959.0905 984.0968 994.4589 Red. masses -- 1.3006 1.2237 1.2610 Frc consts -- 0.7049 0.6982 0.7348 IR Inten -- 2.0798 7.9281 3.7907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.06 0.01 0.01 0.03 0.03 0.10 0.01 2 1 0.44 0.07 0.21 -0.19 -0.02 -0.13 0.21 0.19 -0.30 3 1 0.39 0.05 0.11 0.16 -0.02 0.09 -0.40 -0.25 -0.08 4 6 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.01 -0.05 -0.02 5 1 0.03 -0.02 -0.02 0.01 0.01 0.02 -0.05 0.12 0.04 6 1 0.17 0.09 0.14 0.07 0.04 0.08 0.64 0.14 0.00 7 6 0.03 0.00 0.04 -0.06 -0.01 -0.08 -0.03 0.04 0.01 8 6 0.01 -0.02 0.01 0.05 0.01 0.05 -0.01 -0.07 0.03 9 1 -0.10 0.02 -0.09 0.54 0.08 0.44 -0.14 -0.09 -0.03 10 1 -0.05 -0.09 -0.09 -0.32 -0.15 -0.30 -0.09 -0.05 0.01 11 6 0.03 0.04 0.01 0.02 0.01 -0.03 0.01 0.02 0.00 12 1 -0.14 -0.04 -0.03 -0.26 -0.15 -0.10 -0.19 -0.13 -0.06 13 1 -0.09 -0.07 -0.05 0.14 0.08 0.06 -0.12 -0.09 -0.07 14 6 -0.09 -0.02 -0.03 -0.03 -0.02 0.01 0.00 -0.02 0.01 15 1 0.39 -0.10 0.15 0.03 -0.14 -0.06 -0.07 -0.04 -0.04 16 1 0.47 -0.11 0.13 0.10 0.09 -0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1035.5672 1086.7725 1122.6522 Red. masses -- 1.2883 1.4024 1.3526 Frc consts -- 0.8140 0.9759 1.0044 IR Inten -- 1.6144 3.2157 2.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.03 -0.05 -0.03 0.02 0.09 -0.01 2 1 0.10 0.10 -0.11 -0.27 -0.14 0.18 0.16 0.16 -0.20 3 1 0.17 -0.01 0.06 0.14 0.31 -0.07 -0.06 -0.07 -0.02 4 6 0.01 0.01 -0.08 0.03 -0.07 -0.07 -0.08 0.06 0.00 5 1 -0.26 -0.26 -0.22 0.45 0.13 0.06 0.58 0.03 0.07 6 1 0.10 0.05 0.09 0.40 0.04 -0.03 -0.30 0.01 0.27 7 6 -0.04 -0.01 0.00 -0.07 0.07 0.06 0.00 -0.04 -0.01 8 6 -0.01 -0.04 0.06 -0.05 -0.01 0.05 0.00 -0.07 0.04 9 1 0.15 0.04 0.16 -0.03 0.49 -0.06 -0.04 -0.12 -0.01 10 1 -0.13 -0.19 -0.15 0.05 -0.11 0.01 0.32 -0.34 -0.04 11 6 -0.02 -0.04 0.07 -0.03 -0.01 -0.02 -0.04 0.00 -0.04 12 1 0.57 0.29 0.20 0.11 0.11 0.03 0.07 0.14 0.02 13 1 -0.13 -0.06 -0.05 0.13 0.15 0.07 0.23 0.22 0.11 14 6 0.03 0.02 -0.04 0.01 -0.02 0.00 0.01 -0.03 0.01 15 1 0.03 0.20 0.10 -0.01 -0.01 -0.01 -0.01 -0.06 -0.02 16 1 -0.17 -0.14 0.01 0.02 -0.03 0.01 0.05 -0.01 0.01 22 23 24 A A A Frequencies -- 1128.1665 1209.4342 1249.5317 Red. masses -- 1.4128 1.8626 1.5761 Frc consts -- 1.0594 1.6052 1.4499 IR Inten -- 0.4692 0.4071 0.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.04 0.03 0.00 0.01 -0.06 -0.01 0.09 2 1 -0.04 0.05 -0.07 -0.08 -0.01 -0.03 0.08 0.02 0.02 3 1 0.10 0.17 -0.05 -0.15 0.02 -0.06 -0.18 -0.34 0.12 4 6 0.08 0.01 0.00 0.06 0.01 0.05 0.07 0.03 -0.07 5 1 0.03 -0.17 -0.08 -0.46 -0.13 -0.07 0.32 -0.18 -0.13 6 1 -0.37 -0.15 -0.11 -0.22 -0.09 -0.13 -0.19 -0.05 -0.04 7 6 -0.07 0.01 0.05 -0.03 0.05 0.01 0.06 0.01 -0.09 8 6 -0.03 -0.08 0.03 0.02 -0.05 -0.03 -0.05 -0.04 0.08 9 1 -0.01 0.26 0.02 -0.02 0.27 -0.07 0.10 0.39 -0.21 10 1 0.24 -0.30 -0.02 0.18 -0.24 -0.12 -0.28 0.22 0.20 11 6 0.06 -0.01 0.02 -0.04 0.18 0.01 -0.01 0.02 0.06 12 1 -0.29 -0.33 -0.12 -0.09 0.29 0.06 -0.07 -0.25 -0.08 13 1 -0.30 -0.36 -0.16 -0.07 0.31 -0.07 -0.04 0.22 -0.07 14 6 -0.01 0.07 0.01 0.02 -0.18 0.00 0.01 -0.01 -0.06 15 1 -0.07 0.07 -0.02 0.06 -0.29 -0.05 -0.05 0.15 0.04 16 1 -0.08 0.13 -0.04 0.03 -0.33 0.07 0.07 -0.22 0.07 25 26 27 A A A Frequencies -- 1266.9937 1296.2033 1449.7038 Red. masses -- 1.3538 1.4620 1.2684 Frc consts -- 1.2805 1.4473 1.5706 IR Inten -- 0.2623 1.0760 0.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.05 -0.02 0.07 0.00 0.00 -0.02 2 1 -0.04 -0.01 -0.01 0.04 -0.01 0.06 -0.16 -0.12 0.39 3 1 0.09 0.15 -0.05 -0.15 -0.25 0.09 0.01 -0.37 0.08 4 6 -0.03 -0.01 0.04 -0.06 -0.02 0.06 0.01 0.00 0.02 5 1 -0.12 0.08 0.07 -0.27 0.13 0.10 0.12 -0.28 -0.10 6 1 0.06 0.02 0.02 0.12 0.05 0.07 0.15 0.00 -0.36 7 6 -0.03 0.00 0.04 0.04 0.05 -0.06 0.04 0.08 -0.06 8 6 0.02 0.01 -0.03 0.06 -0.02 -0.06 -0.08 0.05 0.06 9 1 -0.04 -0.20 0.10 0.08 0.54 -0.22 -0.02 -0.42 0.09 10 1 0.11 -0.08 -0.07 0.36 -0.36 -0.22 0.26 -0.33 -0.11 11 6 -0.03 -0.02 0.10 0.00 -0.08 0.00 0.01 0.01 0.00 12 1 -0.06 -0.49 -0.14 0.11 -0.08 0.00 -0.02 0.00 0.00 13 1 0.10 0.47 -0.02 0.12 -0.04 0.08 -0.02 0.00 -0.02 14 6 0.04 0.01 -0.10 -0.02 0.07 -0.01 0.00 0.00 0.00 15 1 -0.21 0.38 0.05 0.02 0.14 0.06 0.01 -0.01 0.00 16 1 0.12 -0.34 0.11 0.05 0.12 -0.01 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1493.7202 1533.0620 1547.4085 Red. masses -- 1.1030 1.3204 1.2927 Frc consts -- 1.4500 1.8284 1.8237 IR Inten -- 1.2914 5.8995 2.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.05 0.00 0.02 -0.01 2 1 0.00 0.00 -0.01 -0.21 -0.10 0.41 -0.02 -0.01 0.10 3 1 0.00 0.01 0.00 0.03 -0.38 0.05 0.03 -0.13 0.03 4 6 0.00 0.00 0.00 0.05 -0.01 -0.06 0.02 -0.02 -0.03 5 1 0.00 0.01 0.01 -0.18 0.39 0.09 -0.08 0.21 0.06 6 1 0.01 0.00 0.00 -0.24 -0.05 0.48 -0.03 -0.02 0.21 7 6 0.00 0.00 0.00 -0.03 0.09 0.01 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.02 -0.09 0.00 -0.03 0.03 0.01 9 1 0.00 0.00 0.00 -0.06 -0.14 0.08 0.02 0.02 0.00 10 1 0.01 -0.01 0.00 -0.12 0.07 0.09 0.05 -0.04 -0.02 11 6 -0.03 0.06 -0.01 -0.02 0.02 0.00 0.05 -0.09 0.01 12 1 0.33 -0.32 -0.21 0.10 -0.06 -0.05 -0.32 0.26 0.21 13 1 0.13 -0.33 0.33 0.03 -0.08 0.09 -0.12 0.29 -0.34 14 6 0.00 0.07 0.00 -0.01 -0.02 0.00 0.00 0.10 0.01 15 1 0.04 -0.39 -0.31 -0.01 0.08 0.07 0.04 -0.33 -0.31 16 1 -0.13 -0.43 0.23 0.04 0.09 -0.05 -0.15 -0.36 0.23 31 32 33 A A A Frequencies -- 1569.3736 1599.3748 3128.9419 Red. masses -- 1.8593 3.3683 1.0573 Frc consts -- 2.6981 5.0764 6.0991 IR Inten -- 0.6709 0.8380 7.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.08 -0.02 -0.14 0.07 0.00 0.00 0.00 2 1 0.18 0.03 -0.38 0.06 -0.07 -0.23 0.00 -0.01 0.00 3 1 -0.04 0.39 -0.03 -0.08 0.47 -0.09 -0.01 0.00 0.01 4 6 0.10 -0.06 -0.08 -0.04 0.07 0.03 0.02 -0.02 -0.04 5 1 -0.18 0.37 0.07 0.11 -0.27 -0.09 -0.05 -0.21 0.48 6 1 -0.11 -0.10 0.35 -0.08 0.05 -0.10 -0.14 0.46 -0.04 7 6 0.07 0.06 -0.07 -0.01 0.31 -0.05 0.00 0.00 0.00 8 6 -0.12 0.08 0.08 0.11 -0.23 -0.02 0.00 0.00 0.00 9 1 0.03 -0.29 0.01 -0.13 -0.39 0.13 0.00 0.00 0.00 10 1 0.22 -0.30 -0.08 -0.22 0.09 0.12 -0.02 -0.04 0.04 11 6 0.00 0.03 0.00 0.01 -0.09 0.00 -0.03 0.03 0.00 12 1 0.03 -0.05 -0.04 -0.07 0.12 0.11 0.02 -0.18 0.36 13 1 -0.01 -0.07 0.04 0.02 0.13 -0.10 0.37 -0.19 -0.38 14 6 0.00 -0.03 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 15 1 0.00 0.06 0.06 0.06 -0.12 -0.12 -0.03 -0.04 0.06 16 1 0.03 0.07 -0.05 -0.01 -0.13 0.13 0.01 -0.02 -0.04 34 35 36 A A A Frequencies -- 3134.3473 3151.8997 3166.1483 Red. masses -- 1.0559 1.0835 1.0620 Frc consts -- 6.1119 6.3417 6.2726 IR Inten -- 28.9545 8.4496 14.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.04 2 1 0.00 -0.01 0.00 -0.05 0.20 0.04 -0.15 0.63 0.11 3 1 -0.01 0.00 0.02 0.03 -0.02 -0.07 0.21 -0.14 -0.54 4 6 0.02 -0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 5 1 -0.05 -0.20 0.46 0.01 0.04 -0.09 -0.01 -0.04 0.08 6 1 -0.14 0.46 -0.04 -0.01 0.05 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.02 -0.03 -0.01 -0.02 0.02 9 1 0.00 0.00 0.00 0.54 -0.23 -0.58 0.01 -0.01 -0.01 10 1 -0.03 -0.05 0.05 -0.19 -0.31 0.33 0.14 0.24 -0.26 11 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.19 -0.39 0.00 0.00 0.00 0.00 0.02 -0.03 13 1 -0.36 0.18 0.38 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.04 -0.06 -0.01 -0.01 0.01 -0.06 -0.09 0.13 16 1 -0.01 0.03 0.05 0.00 0.00 -0.01 0.02 -0.05 -0.10 37 38 39 A A A Frequencies -- 3172.0949 3174.9456 3200.2572 Red. masses -- 1.0594 1.0899 1.1129 Frc consts -- 6.2805 6.4728 6.7153 IR Inten -- 16.4635 16.4420 11.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 2 1 -0.03 0.11 0.02 0.05 -0.23 -0.04 0.01 -0.03 -0.01 3 1 0.02 -0.01 -0.05 -0.11 0.07 0.27 -0.01 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.07 0.05 5 1 -0.01 -0.02 0.05 -0.02 -0.08 0.20 0.06 0.20 -0.51 6 1 0.01 -0.03 0.00 0.04 -0.15 0.01 -0.19 0.61 -0.04 7 6 -0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.01 -0.02 0.02 9 1 0.07 -0.03 -0.08 0.34 -0.15 -0.37 0.04 -0.02 -0.04 10 1 0.08 0.13 -0.14 0.25 0.44 -0.46 0.10 0.17 -0.18 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 12 1 0.01 -0.04 0.09 0.00 0.02 -0.03 0.02 -0.16 0.31 13 1 0.05 -0.03 -0.05 -0.01 0.00 0.01 -0.17 0.09 0.16 14 6 -0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.01 15 1 0.29 0.42 -0.56 -0.06 -0.08 0.11 0.01 0.02 -0.03 16 1 -0.10 0.26 0.50 0.02 -0.05 -0.10 0.01 -0.04 -0.07 40 41 42 A A A Frequencies -- 3206.2958 3243.5871 3259.4753 Red. masses -- 1.1126 1.1156 1.1163 Frc consts -- 6.7391 6.9152 6.9874 IR Inten -- 18.4377 12.7976 16.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.07 -0.06 0.00 -0.01 -0.01 2 1 0.01 -0.03 -0.01 -0.14 0.64 0.10 -0.02 0.06 0.01 3 1 0.00 0.00 0.01 -0.26 0.15 0.67 -0.03 0.02 0.08 4 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.11 -0.28 0.00 0.01 -0.02 0.00 0.00 0.00 6 1 -0.09 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.02 -0.07 0.03 0.07 -0.01 0.00 0.01 10 1 0.04 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.08 0.00 0.00 0.00 0.01 0.00 -0.02 12 1 -0.05 0.32 -0.62 0.00 0.01 -0.02 0.01 -0.08 0.14 13 1 0.35 -0.18 -0.34 0.01 -0.01 -0.01 -0.09 0.05 0.09 14 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 -0.09 15 1 -0.03 -0.05 0.06 0.02 0.02 -0.03 -0.22 -0.34 0.42 16 1 -0.03 0.08 0.15 0.02 -0.05 -0.08 -0.13 0.37 0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 407.73500 512.17576 785.05735 X 0.99874 -0.04686 -0.01793 Y 0.04676 0.99889 -0.00629 Z 0.01820 0.00544 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21243 0.16911 0.11033 Rotational constants (GHZ): 4.42626 3.52368 2.29887 1 imaginary frequencies ignored. Zero-point vibrational energy 368746.2 (Joules/Mol) 88.13246 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.50 269.30 422.81 545.80 639.80 (Kelvin) 733.84 872.58 953.61 1031.72 1134.14 1207.37 1252.87 1311.18 1363.10 1379.92 1415.89 1430.80 1489.95 1563.62 1615.24 1623.18 1740.10 1797.80 1822.92 1864.95 2085.80 2149.13 2205.73 2226.37 2257.98 2301.14 4501.84 4509.62 4534.87 4555.38 4563.93 4568.03 4604.45 4613.14 4666.79 4689.65 Zero-point correction= 0.140448 (Hartree/Particle) Thermal correction to Energy= 0.146789 Thermal correction to Enthalpy= 0.147734 Thermal correction to Gibbs Free Energy= 0.110890 Sum of electronic and zero-point Energies= -234.405857 Sum of electronic and thermal Energies= -234.399515 Sum of electronic and thermal Enthalpies= -234.398571 Sum of electronic and thermal Free Energies= -234.435414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.112 24.433 77.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.597 Vibrational 90.334 18.471 11.817 Vibration 1 0.611 1.926 2.983 Vibration 2 0.632 1.857 2.256 Vibration 3 0.689 1.685 1.452 Vibration 4 0.749 1.514 1.042 Vibration 5 0.804 1.373 0.812 Vibration 6 0.865 1.228 0.633 Vibration 7 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.986430D-51 -51.005934 -117.445502 Total V=0 0.394035D+14 13.595535 31.304876 Vib (Bot) 0.232849D-63 -63.632926 -146.520228 Vib (Bot) 1 0.159943D+01 0.203965 0.469648 Vib (Bot) 2 0.107036D+01 0.029531 0.067998 Vib (Bot) 3 0.649373D+00 -0.187506 -0.431748 Vib (Bot) 4 0.476839D+00 -0.321628 -0.740576 Vib (Bot) 5 0.387296D+00 -0.411957 -0.948566 Vib (Bot) 6 0.319348D+00 -0.495736 -1.141475 Vib (Bot) 7 0.244569D+00 -0.611599 -1.408258 Vib (V=0) 0.930126D+01 0.968542 2.230150 Vib (V=0) 1 0.217576D+01 0.337611 0.777379 Vib (V=0) 2 0.168139D+01 0.225668 0.519620 Vib (V=0) 3 0.131956D+01 0.120431 0.277302 Vib (V=0) 4 0.119092D+01 0.075884 0.174729 Vib (V=0) 5 0.113245D+01 0.054021 0.124387 Vib (V=0) 6 0.109328D+01 0.038732 0.089184 Vib (V=0) 7 0.105661D+01 0.023914 0.055065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144942D+06 5.161196 11.884092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018361359 -0.002552011 -0.005897307 2 1 -0.000011395 0.000005504 -0.000000347 3 1 -0.000011796 0.000003284 0.000002721 4 6 -0.009905736 -0.011230495 -0.006058645 5 1 0.000006671 -0.000007968 0.000004248 6 1 0.000005954 -0.000005406 0.000001620 7 6 -0.000001863 -0.000002180 0.000010013 8 6 -0.000001851 0.000010637 0.000019419 9 1 0.000004979 -0.000000979 -0.000000604 10 1 0.000003628 -0.000007409 -0.000016882 11 6 0.009895285 0.011216310 0.006074592 12 1 -0.000004961 -0.000002063 -0.000014758 13 1 -0.000005069 0.000001866 -0.000004066 14 6 0.018390182 0.002563687 0.005875390 15 1 0.000006691 0.000008921 0.000003147 16 1 -0.000009361 -0.000001698 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.018390182 RMS 0.005162569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019224157 RMS 0.003041110 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 --- 0.00295 0.01317 0.01751 0.01874 0.02555 Eigenvalues --- 0.02691 0.03615 0.03845 0.04043 0.04124 Eigenvalues --- 0.04334 0.05025 0.05848 0.06079 0.07284 Eigenvalues --- 0.08909 0.11330 0.11441 0.11663 0.12302 Eigenvalues --- 0.13905 0.14046 0.16983 0.18389 0.26558 Eigenvalues --- 0.34756 0.35177 0.35296 0.35478 0.35547 Eigenvalues --- 0.35737 0.36043 0.36199 0.36239 0.36758 Eigenvalues --- 0.37476 0.40542 0.44265 0.48583 0.65845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074870 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R2 2.05019 0.00001 0.00000 0.00002 0.00002 2.05021 R3 2.65180 0.00003 0.00000 -0.00005 -0.00005 2.65174 R4 4.42623 -0.01922 0.00000 0.00000 0.00000 4.42623 R5 2.05656 0.00001 0.00000 0.00002 0.00002 2.05657 R6 2.05851 -0.00001 0.00000 -0.00002 -0.00002 2.05849 R7 2.68190 -0.00015 0.00000 0.00001 0.00001 2.68191 R8 3.77945 -0.01634 0.00000 0.00000 0.00000 3.77945 R9 2.61530 -0.00010 0.00000 0.00003 0.00003 2.61532 R10 2.05881 0.00000 0.00000 0.00001 0.00001 2.05882 R11 2.05700 0.00001 0.00000 0.00002 0.00002 2.05702 R12 2.05474 0.00001 0.00000 0.00004 0.00004 2.05479 R13 2.05841 0.00000 0.00000 0.00001 0.00001 2.05841 R14 2.68896 0.00005 0.00000 -0.00005 -0.00005 2.68891 R15 2.05250 0.00000 0.00000 -0.00001 -0.00001 2.05249 R16 2.04865 0.00000 0.00000 -0.00001 -0.00001 2.04863 A1 1.99775 0.00000 0.00000 0.00002 0.00002 1.99777 A2 2.09077 0.00001 0.00000 0.00010 0.00010 2.09087 A3 2.09630 0.00000 0.00000 -0.00004 -0.00004 2.09627 A4 1.95800 -0.00005 0.00000 0.00006 0.00006 1.95806 A5 2.05629 0.00005 0.00000 -0.00005 -0.00005 2.05624 A6 1.64962 0.00002 0.00000 0.00008 0.00008 1.64970 A7 2.05071 0.00012 0.00000 0.00001 0.00001 2.05072 A8 1.82138 0.00037 0.00000 0.00006 0.00006 1.82145 A9 1.85873 -0.00055 0.00000 -0.00015 -0.00015 1.85858 A10 2.12928 -0.00027 0.00000 -0.00002 -0.00002 2.12926 A11 2.06824 0.00011 0.00000 0.00000 0.00000 2.06825 A12 2.06954 0.00014 0.00000 0.00001 0.00001 2.06955 A13 2.10952 -0.00049 0.00000 -0.00002 -0.00002 2.10950 A14 2.07296 0.00028 0.00000 0.00008 0.00008 2.07304 A15 2.07312 0.00017 0.00000 -0.00013 -0.00013 2.07299 A16 1.72317 0.00018 0.00000 0.00035 0.00035 1.72352 A17 1.68192 0.00016 0.00000 -0.00019 -0.00019 1.68173 A18 1.95676 -0.00048 0.00000 -0.00018 -0.00018 1.95659 A19 1.96625 -0.00004 0.00000 -0.00003 -0.00003 1.96622 A20 2.03980 0.00008 0.00000 -0.00004 -0.00004 2.03976 A21 2.03418 0.00008 0.00000 0.00008 0.00008 2.03426 A22 2.08415 -0.00001 0.00000 -0.00008 -0.00008 2.08407 A23 2.08969 0.00000 0.00000 0.00004 0.00004 2.08973 A24 2.00817 0.00000 0.00000 0.00002 0.00002 2.00819 D1 2.98892 -0.00007 0.00000 -0.00018 -0.00018 2.98874 D2 0.04215 0.00006 0.00000 -0.00017 -0.00017 0.04198 D3 -0.63997 -0.00005 0.00000 0.00002 0.00002 -0.63995 D4 2.69644 0.00007 0.00000 0.00003 0.00003 2.69648 D5 0.78340 0.00005 0.00000 -0.00017 -0.00017 0.78323 D6 -2.61140 -0.00006 0.00000 -0.00053 -0.00053 -2.61192 D7 -3.07192 0.00022 0.00000 -0.00012 -0.00012 -3.07205 D8 -0.18353 0.00010 0.00000 -0.00048 -0.00048 -0.18401 D9 -1.03916 0.00035 0.00000 -0.00014 -0.00014 -1.03931 D10 1.84923 0.00023 0.00000 -0.00050 -0.00050 1.84873 D11 2.96735 0.00005 0.00000 0.00122 0.00122 2.96856 D12 0.97487 0.00003 0.00000 0.00122 0.00122 0.97609 D13 -1.15547 0.00003 0.00000 0.00130 0.00130 -1.15417 D14 0.97277 0.00002 0.00000 0.00112 0.00112 0.97389 D15 -1.01970 0.00000 0.00000 0.00112 0.00112 -1.01858 D16 3.13314 0.00000 0.00000 0.00120 0.00120 3.13434 D17 -1.20801 -0.00003 0.00000 0.00115 0.00115 -1.20686 D18 3.08270 -0.00006 0.00000 0.00115 0.00115 3.08385 D19 0.95236 -0.00005 0.00000 0.00123 0.00123 0.95359 D20 -0.05956 0.00014 0.00000 -0.00011 -0.00011 -0.05967 D21 -2.94793 0.00024 0.00000 0.00022 0.00022 -2.94771 D22 2.88707 0.00001 0.00000 -0.00012 -0.00012 2.88695 D23 -0.00130 0.00011 0.00000 0.00021 0.00021 -0.00109 D24 1.74652 -0.00001 0.00000 -0.00143 -0.00143 1.74509 D25 -1.88598 -0.00001 0.00000 -0.00146 -0.00146 -1.88744 D26 -2.56571 -0.00007 0.00000 -0.00112 -0.00112 -2.56683 D27 0.08498 -0.00007 0.00000 -0.00116 -0.00116 0.08382 D28 -0.16785 0.00006 0.00000 -0.00111 -0.00111 -0.16896 D29 2.48284 0.00006 0.00000 -0.00115 -0.00115 2.48169 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:37:40 2016.