Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1120. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\re actants\cyclohexadiene B3Lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=101,11=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 0.76471 -0.64706 0. C 2.30471 -0.64706 0. H 2.67725 -1.19269 0.90656 H 2.68 -1.19692 -0.90191 H 0.39202 -0.21403 -0.96539 H 0.38911 -1.70128 0.0635 C 2.84419 0.76402 0. H 3.48368 1.16151 -0.76023 C 0.25854 0.2401 1.15895 H -0.39604 -0.05993 1.95041 C 0.74746 1.48772 1.1601 H 0.01158 2.26237 1.1027 C 2.29453 1.56856 1.16066 H 2.89171 2.05581 1.90285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1218 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1209 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5448 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1218 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5107 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.5154 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.5492 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.4042 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.5772 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.1266 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.4863 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.3663 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 112.8186 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3968 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.5595 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.9229 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.4839 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 109.6171 calculate D2E/DX2 analytically ! ! A12 A(4,2,7) 109.7922 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 124.0851 calculate D2E/DX2 analytically ! ! A14 A(2,7,13) 111.4914 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 124.3132 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 126.4659 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 114.5686 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.9239 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 115.0292 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 114.3906 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 130.4696 calculate D2E/DX2 analytically ! ! A22 A(7,13,11) 109.5259 calculate D2E/DX2 analytically ! ! A23 A(7,13,14) 124.7905 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 125.5472 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -173.1163 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -55.5279 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 65.8411 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -55.5104 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,4) 62.0781 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -176.5529 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 68.4759 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,4) -173.9356 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,7) -52.5666 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -123.2875 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 54.3256 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 117.6571 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,11) -64.7298 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,10) -1.236 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,11) 176.3771 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,8) -120.9216 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,13) 55.3986 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,8) 118.1659 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,13) -65.5139 calculate D2E/DX2 analytically ! ! D20 D(4,2,7,8) 0.3106 calculate D2E/DX2 analytically ! ! D21 D(4,2,7,13) 176.6308 calculate D2E/DX2 analytically ! ! D22 D(2,7,13,11) -52.9961 calculate D2E/DX2 analytically ! ! D23 D(2,7,13,14) 122.9503 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,11) 123.3141 calculate D2E/DX2 analytically ! ! D25 D(8,7,13,14) -60.7395 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 121.0435 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -55.5405 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -61.1495 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 122.2665 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,7) 54.3217 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) -121.5867 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,7) -121.6086 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 62.483 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764706 -0.647059 0.000000 2 6 0 2.304706 -0.647059 0.000000 3 1 0 2.677255 -1.192693 0.906562 4 1 0 2.680000 -1.196918 -0.901910 5 1 0 0.392018 -0.214030 -0.965385 6 1 0 0.389109 -1.701279 0.063502 7 6 0 2.844190 0.764019 0.000000 8 1 0 3.483683 1.161513 -0.760229 9 6 0 0.258541 0.240097 1.158951 10 1 0 -0.396041 -0.059932 1.950408 11 6 0 0.747463 1.487716 1.160097 12 1 0 0.011580 2.262366 1.102703 13 6 0 2.294527 1.568556 1.160661 14 1 0 2.891713 2.055815 1.902852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.185730 1.121768 0.000000 4 H 2.187267 1.120996 1.808479 0.000000 5 H 1.121775 2.185831 3.111957 2.490976 0.000000 6 H 1.120931 2.187447 2.490988 2.536648 1.808460 7 C 2.513045 1.510690 2.162971 2.164642 2.810995 8 H 3.352867 2.288857 2.995129 2.495631 3.390074 9 C 1.544803 2.513365 2.822546 3.489359 2.176431 10 H 2.344386 3.382728 3.437719 4.346319 3.024340 11 C 2.429689 2.885844 3.312547 3.897927 2.745898 12 H 3.201235 3.865118 4.368263 4.806827 3.248732 13 C 2.931968 2.501237 2.799204 3.471402 3.364108 14 H 3.930716 3.357223 3.404613 4.300207 4.430288 6 7 8 9 10 6 H 0.000000 7 C 3.479820 0.000000 8 H 4.295404 1.070000 0.000000 9 C 2.232935 2.881535 3.864427 0.000000 10 H 2.621239 3.870670 4.887918 1.070000 0.000000 11 C 3.391258 2.503163 3.358714 1.340000 2.080243 12 H 4.114966 3.388905 4.091197 2.038069 2.505559 13 C 3.940329 1.515435 2.295560 2.431059 3.242658 14 H 4.874627 2.300400 2.870924 3.283872 3.909984 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.549175 2.386751 0.000000 14 H 2.339280 2.996343 1.070000 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633403 -1.243619 -0.211605 2 6 0 1.392510 0.015256 0.247294 3 1 0 1.453732 0.025791 1.367341 4 1 0 2.441429 -0.014386 -0.147068 5 1 0 0.680580 -1.320381 -1.329756 6 1 0 1.129735 -2.156028 0.209881 7 6 0 0.700057 1.268436 -0.234611 8 1 0 1.158733 2.003167 -0.862852 9 6 0 -0.848895 -1.121135 0.205775 10 1 0 -1.398188 -1.811411 0.811329 11 6 0 -1.455876 -0.003344 -0.215789 12 1 0 -2.313529 -0.160294 -0.836029 13 6 0 -0.748499 1.307848 0.208871 14 1 0 -1.188682 2.092883 0.787541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9758805 4.8189237 2.7106111 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.196957292745 -2.350099514024 -0.399876311171 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 1.196957292745 -2.350099514024 -0.399876311171 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 1.196957292745 -2.350099514024 -0.399876311171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.196957292745 -2.350099514024 -0.399876311171 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.631461936544 0.028830163869 0.467318839966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.631461936544 0.028830163869 0.467318839966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.631461936544 0.028830163869 0.467318839966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.631461936544 0.028830163869 0.467318839966 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.747154871753 0.048738040303 2.583900482125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.747154871753 0.048738040303 2.583900482125 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.747154871753 0.048738040303 2.583900482125 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 4.613631868935 -0.027186002483 -0.277919023699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 4.613631868935 -0.027186002483 -0.277919023699 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 4.613631868935 -0.027186002483 -0.277919023699 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 1.286109956246 -2.495157731835 -2.512874588566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 1.286109956246 -2.495157731835 -2.512874588566 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 1.286109956246 -2.495157731835 -2.512874588566 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 2.134889235661 -4.074301732210 0.396616817555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 2.134889235661 -4.074301732210 0.396616817555 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 2.134889235661 -4.074301732210 0.396616817555 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 51 - 51 1.322915707358 2.396997390894 -0.443350264666 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 22 SP 3 bf 52 - 55 1.322915707358 2.396997390894 -0.443350264666 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 23 SP 1 bf 56 - 59 1.322915707358 2.396997390894 -0.443350264666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 60 - 65 1.322915707358 2.396997390894 -0.443350264666 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 66 - 66 2.189688939896 3.785437010055 -1.630553594274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 67 - 67 2.189688939896 3.785437010055 -1.630553594274 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 P 1 bf 68 - 70 2.189688939896 3.785437010055 -1.630553594274 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 71 - 71 -1.604179487885 -2.118637629317 0.388859228999 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 C9 Shell 29 SP 3 bf 72 - 75 -1.604179487885 -2.118637629317 0.388859228999 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 C9 Shell 30 SP 1 bf 76 - 79 -1.604179487885 -2.118637629317 0.388859228999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 80 - 85 -1.604179487885 -2.118637629317 0.388859228999 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -2.642193176223 -3.423071641555 1.533189439840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -2.642193176223 -3.423071641555 1.533189439840 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -2.642193176223 -3.423071641555 1.533189439840 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -2.751207689228 -0.006318324506 -0.407782168357 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 36 SP 3 bf 92 - 95 -2.751207689228 -0.006318324506 -0.407782168357 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 37 SP 1 bf 96 - 99 -2.751207689228 -0.006318324506 -0.407782168357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -2.751207689228 -0.006318324506 -0.407782168357 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 -4.371936929807 -0.302912410038 -1.579866146945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 -4.371936929807 -0.302912410038 -1.579866146945 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 -4.371936929807 -0.302912410038 -1.579866146945 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 42 S 6 bf 111 - 111 -1.414457937891 2.471474454048 0.394708949814 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 C13 Shell 43 SP 3 bf 112 - 115 -1.414457937891 2.471474454048 0.394708949814 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 C13 Shell 44 SP 1 bf 116 - 119 -1.414457937891 2.471474454048 0.394708949814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 45 D 1 bf 120 - 125 -1.414457937891 2.471474454048 0.394708949814 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.246283696319 3.954975221968 1.488236966461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.246283696319 3.954975221968 1.488236966461 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.246283696319 3.954975221968 1.488236966461 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.6138293972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 4.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.241685152 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 **** Warning!!: The smallest alpha delta epsilon is 0.86640523D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 1.02D-01 1.17D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 2.20D-02 4.44D-02. 39 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 2.33D-04 3.34D-03. 39 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 7.16D-07 1.94D-04. 39 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 9.09D-10 3.43D-06. 33 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 6.61D-13 1.12D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 5.21D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 Solved reduced A of dimension 230 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20474 -10.19491 -10.19013 -10.18806 -10.18395 Alpha occ. eigenvalues -- -10.17380 -0.82033 -0.73335 -0.70824 -0.59851 Alpha occ. eigenvalues -- -0.56576 -0.51715 -0.48439 -0.42959 -0.40675 Alpha occ. eigenvalues -- -0.39880 -0.37589 -0.36985 -0.34760 -0.32824 Alpha occ. eigenvalues -- -0.22271 -0.14272 Alpha virt. eigenvalues -- -0.05608 -0.03259 0.12469 0.13256 0.13941 Alpha virt. eigenvalues -- 0.15075 0.15595 0.17099 0.18467 0.20231 Alpha virt. eigenvalues -- 0.23876 0.26488 0.28714 0.29017 0.30700 Alpha virt. eigenvalues -- 0.36319 0.50491 0.54184 0.55674 0.56640 Alpha virt. eigenvalues -- 0.58612 0.59520 0.60760 0.63356 0.63741 Alpha virt. eigenvalues -- 0.66658 0.67467 0.68833 0.73129 0.76253 Alpha virt. eigenvalues -- 0.77286 0.79280 0.80202 0.82472 0.84486 Alpha virt. eigenvalues -- 0.86336 0.87222 0.88342 0.89345 0.91453 Alpha virt. eigenvalues -- 0.93118 0.96800 1.04924 1.11074 1.13562 Alpha virt. eigenvalues -- 1.18515 1.28640 1.41228 1.43845 1.51565 Alpha virt. eigenvalues -- 1.58419 1.65750 1.68041 1.71704 1.73442 Alpha virt. eigenvalues -- 1.74389 1.77089 1.80266 1.83182 1.83962 Alpha virt. eigenvalues -- 1.91113 1.94137 1.96119 1.98697 2.03881 Alpha virt. eigenvalues -- 2.07628 2.09545 2.14143 2.17041 2.18811 Alpha virt. eigenvalues -- 2.24754 2.28532 2.34111 2.35655 2.39401 Alpha virt. eigenvalues -- 2.41364 2.43810 2.47117 2.49032 2.50461 Alpha virt. eigenvalues -- 2.52263 2.53531 2.58154 2.59709 2.61018 Alpha virt. eigenvalues -- 2.65912 2.69365 2.73188 2.79310 2.82421 Alpha virt. eigenvalues -- 2.86409 2.88589 2.95067 3.09181 3.21695 Alpha virt. eigenvalues -- 3.24406 3.36886 3.37672 3.41070 3.46315 Alpha virt. eigenvalues -- 3.50454 3.56049 4.16994 4.30604 4.34976 Alpha virt. eigenvalues -- 4.55286 4.57366 4.67684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20474 -10.19491 -10.19013 -10.18806 -10.18395 1 1 C 1S 0.00006 -0.00059 0.99190 -0.04910 0.00001 2 2S 0.00016 -0.00048 0.04975 -0.00267 -0.00047 3 2PX 0.00000 -0.00005 -0.00012 0.00002 0.00014 4 2PY 0.00000 -0.00018 0.00013 -0.00003 -0.00006 5 2PZ -0.00004 0.00009 -0.00009 -0.00002 0.00008 6 3S -0.00126 0.00235 -0.01964 0.00537 0.00228 7 3PX 0.00047 -0.00034 0.00112 0.00138 -0.00137 8 3PY -0.00090 0.00168 -0.00192 0.00211 0.00103 9 3PZ -0.00002 -0.00032 -0.00056 0.00060 -0.00025 10 4XX 0.00006 -0.00010 -0.00880 0.00016 -0.00002 11 4YY 0.00000 -0.00005 -0.00866 0.00014 -0.00012 12 4ZZ 0.00000 -0.00015 -0.00853 0.00026 -0.00015 13 4XY 0.00005 0.00001 -0.00014 -0.00011 -0.00005 14 4XZ 0.00001 0.00000 0.00006 -0.00007 -0.00002 15 4YZ -0.00004 0.00003 -0.00010 -0.00008 0.00002 16 2 C 1S -0.00027 0.01753 0.04887 0.99176 -0.00008 17 2S -0.00045 0.00088 0.00223 0.04985 0.00013 18 2PX 0.00012 0.00009 0.00002 -0.00016 0.00002 19 2PY -0.00012 -0.00013 0.00000 0.00010 0.00002 20 2PZ -0.00007 0.00004 0.00003 0.00003 0.00003 21 3S 0.00215 0.00222 0.00355 -0.02019 -0.00131 22 3PX -0.00137 -0.00071 -0.00107 0.00211 0.00091 23 3PY 0.00067 0.00194 -0.00223 -0.00008 -0.00014 24 3PZ 0.00004 0.00007 -0.00067 0.00088 0.00023 25 4XX -0.00008 -0.00035 -0.00062 -0.00859 -0.00002 26 4YY -0.00008 -0.00053 -0.00081 -0.00881 0.00008 27 4ZZ -0.00014 -0.00028 -0.00058 -0.00855 -0.00001 28 4XY -0.00005 0.00009 -0.00008 -0.00003 0.00000 29 4XZ 0.00002 -0.00007 -0.00004 -0.00010 -0.00004 30 4YZ -0.00002 0.00011 -0.00009 0.00000 -0.00001 31 3 H 1S -0.00022 -0.00019 -0.00018 0.00006 0.00009 32 2S -0.00002 0.00021 0.00027 0.00260 -0.00011 33 3PX 0.00007 -0.00004 -0.00002 -0.00010 -0.00003 34 3PY -0.00004 0.00005 -0.00003 0.00001 0.00000 35 3PZ -0.00003 -0.00005 -0.00003 0.00025 0.00000 36 4 H 1S 0.00002 -0.00001 -0.00014 -0.00002 -0.00002 37 2S 0.00055 0.00017 0.00003 0.00216 -0.00007 38 3PX -0.00004 -0.00005 0.00000 0.00023 -0.00003 39 3PY -0.00001 -0.00002 0.00002 -0.00001 0.00001 40 3PZ 0.00002 -0.00002 0.00001 -0.00016 -0.00004 41 5 H 1S 0.00011 -0.00025 0.00006 -0.00019 -0.00025 42 2S -0.00002 -0.00014 0.00267 -0.00005 -0.00007 43 3PX -0.00002 0.00000 -0.00004 0.00002 0.00006 44 3PY 0.00004 -0.00009 0.00009 0.00003 -0.00005 45 3PZ 0.00000 0.00003 -0.00025 0.00005 0.00003 46 6 H 1S -0.00004 0.00005 -0.00007 -0.00013 0.00004 47 2S -0.00015 0.00064 0.00207 -0.00016 0.00062 48 3PX -0.00001 -0.00003 0.00010 -0.00003 -0.00001 49 3PY 0.00002 0.00003 -0.00019 0.00001 0.00004 50 3PZ 0.00003 -0.00002 0.00017 -0.00001 -0.00002 51 7 C 1S 0.01286 0.99272 -0.00046 -0.01771 0.00036 52 2S 0.00057 0.04876 -0.00040 -0.00098 -0.00035 53 2PX 0.00013 0.00005 -0.00006 -0.00001 0.00013 54 2PY 0.00001 -0.00016 0.00013 0.00006 -0.00002 55 2PZ -0.00002 0.00000 -0.00003 -0.00005 0.00002 56 3S 0.00261 -0.01431 0.00179 0.00429 0.00196 57 3PX -0.00219 0.00130 -0.00026 0.00163 -0.00080 58 3PY 0.00057 0.00179 -0.00088 -0.00223 -0.00039 59 3PZ -0.00009 -0.00132 0.00048 0.00057 0.00025 60 4XX -0.00049 -0.00905 -0.00009 -0.00006 -0.00003 61 4YY -0.00029 -0.00890 -0.00005 -0.00014 -0.00007 62 4ZZ -0.00024 -0.00897 -0.00020 0.00003 -0.00019 63 4XY 0.00004 0.00015 0.00003 0.00014 0.00004 64 4XZ 0.00012 -0.00016 0.00004 -0.00011 -0.00002 65 4YZ -0.00001 -0.00025 0.00002 0.00010 0.00001 66 8 H 1S -0.00013 -0.00064 0.00005 -0.00012 -0.00002 67 2S -0.00001 0.00140 0.00021 0.00001 0.00009 68 3PX 0.00009 0.00011 -0.00002 -0.00012 0.00003 69 3PY -0.00006 0.00019 -0.00001 0.00007 -0.00001 70 3PZ 0.00005 -0.00019 0.00002 0.00002 0.00002 71 9 C 1S -0.00016 0.00005 0.00580 -0.00068 0.04069 72 2S -0.00046 0.00017 0.00016 -0.00038 0.00174 73 2PX 0.00005 0.00000 -0.00006 -0.00014 0.00014 74 2PY -0.00007 0.00004 -0.00003 0.00000 -0.00021 75 2PZ -0.00005 0.00001 0.00004 0.00002 0.00005 76 3S 0.00275 -0.00180 0.00331 0.00159 0.00350 77 3PX -0.00036 -0.00078 0.00304 0.00052 -0.00174 78 3PY 0.00113 -0.00124 -0.00061 0.00072 0.00208 79 3PZ -0.00037 0.00052 -0.00048 -0.00046 0.00002 80 4XX -0.00006 0.00004 -0.00044 -0.00004 -0.00063 81 4YY 0.00002 0.00002 -0.00019 -0.00005 -0.00054 82 4ZZ -0.00017 0.00004 -0.00020 -0.00018 -0.00048 83 4XY -0.00002 -0.00005 0.00006 0.00005 0.00002 84 4XZ 0.00005 0.00005 0.00011 0.00000 -0.00003 85 4YZ -0.00004 0.00002 -0.00006 0.00004 0.00007 86 10 H 1S -0.00006 -0.00005 -0.00007 0.00006 -0.00013 87 2S 0.00004 -0.00045 0.00021 0.00024 0.00011 88 3PX 0.00003 0.00001 -0.00014 0.00001 0.00005 89 3PY -0.00003 0.00003 0.00009 0.00001 0.00003 90 3PZ -0.00002 0.00002 -0.00003 -0.00002 -0.00008 91 11 C 1S 0.00447 -0.00057 -0.00043 0.00018 0.99199 92 2S 0.00020 -0.00037 -0.00051 0.00019 0.04951 93 2PX -0.00009 -0.00005 -0.00007 -0.00003 0.00019 94 2PY -0.00011 -0.00014 0.00007 -0.00002 -0.00006 95 2PZ -0.00004 0.00001 0.00000 -0.00006 -0.00008 96 3S 0.00212 0.00228 0.00251 -0.00203 -0.01554 97 3PX 0.00085 0.00104 0.00082 -0.00095 -0.00225 98 3PY 0.00260 0.00049 -0.00064 0.00008 0.00048 99 3PZ 0.00006 0.00031 0.00056 0.00002 -0.00141 100 4XX -0.00024 0.00000 -0.00003 -0.00005 -0.00907 101 4YY -0.00047 -0.00008 -0.00004 0.00007 -0.00919 102 4ZZ -0.00018 -0.00018 -0.00020 0.00005 -0.00923 103 4XY -0.00012 0.00004 -0.00002 -0.00002 -0.00004 104 4XZ -0.00005 0.00000 -0.00002 -0.00003 0.00029 105 4YZ -0.00013 0.00004 -0.00007 -0.00001 -0.00002 106 12 H 1S -0.00003 0.00001 0.00000 0.00004 -0.00057 107 2S 0.00020 0.00020 0.00013 0.00000 0.00149 108 3PX 0.00002 -0.00001 0.00000 0.00005 -0.00020 109 3PY -0.00014 -0.00003 0.00003 0.00000 -0.00005 110 3PZ 0.00006 0.00002 0.00002 -0.00002 -0.00017 111 13 C 1S 0.99289 -0.01305 0.00002 0.00032 -0.00464 112 2S 0.04858 -0.00073 0.00016 -0.00040 -0.00025 113 2PX -0.00010 -0.00014 -0.00001 -0.00014 0.00006 114 2PY -0.00013 0.00002 0.00003 0.00002 0.00012 115 2PZ 0.00008 0.00003 0.00005 0.00002 0.00003 116 3S -0.01433 0.00326 -0.00153 0.00192 0.00287 117 3PX -0.00100 0.00232 -0.00049 0.00082 -0.00129 118 3PY 0.00205 0.00025 0.00075 -0.00070 -0.00179 119 3PZ 0.00126 -0.00021 -0.00003 -0.00050 -0.00008 120 4XX -0.00903 -0.00028 0.00003 -0.00006 -0.00022 121 4YY -0.00884 -0.00005 -0.00004 -0.00007 -0.00030 122 4ZZ -0.00895 -0.00001 0.00005 -0.00022 -0.00010 123 4XY -0.00019 -0.00003 0.00005 -0.00003 -0.00017 124 4XZ -0.00015 0.00014 0.00002 -0.00002 -0.00011 125 4YZ 0.00023 0.00002 -0.00002 -0.00004 -0.00011 126 14 H 1S -0.00066 -0.00010 0.00002 0.00005 -0.00011 127 2S 0.00139 0.00011 -0.00007 0.00026 0.00011 128 3PX -0.00012 -0.00009 0.00003 -0.00001 0.00011 129 3PY 0.00021 -0.00007 -0.00004 -0.00002 0.00006 130 3PZ 0.00018 -0.00005 0.00002 -0.00002 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.17380 -0.82033 -0.73335 -0.70824 -0.59851 1 1 C 1S -0.00601 -0.09455 -0.03988 0.11938 -0.10509 2 2S -0.00026 0.17884 0.07847 -0.23279 0.21431 3 2PX 0.00011 -0.02365 0.07684 0.01469 -0.00543 4 2PY -0.00004 0.04346 0.04160 0.00766 -0.07193 5 2PZ -0.00001 0.01471 0.00709 -0.00800 -0.02997 6 3S 0.00244 0.13489 0.06139 -0.20974 0.21216 7 3PX -0.00190 -0.00484 0.01299 0.00289 0.00113 8 3PY -0.00005 0.01132 0.00182 -0.00120 -0.02342 9 3PZ -0.00023 0.00230 0.00228 -0.00119 -0.00956 10 4XX -0.00035 0.00156 -0.00769 0.00079 -0.00746 11 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0.00000 -0.00016 102 4ZZ -0.00584 0.00000 0.00000 0.00000 0.00017 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 H 1S 0.04062 0.03862 -0.00064 0.00411 0.00132 107 2S 0.02396 0.04522 -0.00114 -0.00279 0.00254 108 3PX 0.00114 0.00007 0.00002 0.00055 -0.00003 109 3PY 0.00004 0.00005 0.00056 -0.00001 0.00001 110 3PZ 0.00040 0.00061 0.00000 0.00043 0.00001 111 13 C 1S -0.00048 -0.00062 -0.00058 0.00009 0.00000 112 2S 0.00762 0.00767 0.01080 -0.00147 -0.00013 113 2PX 0.00688 -0.00254 0.00805 -0.00118 -0.00015 114 2PY 0.02606 0.00979 0.01022 -0.00036 -0.00026 115 2PZ 0.00229 0.00146 0.00095 0.00369 0.00004 116 3S 0.00770 0.01117 0.01251 -0.00200 -0.00040 117 3PX 0.00420 -0.00588 0.00541 -0.00179 -0.00044 118 3PY 0.02298 0.00698 0.00062 -0.00027 -0.00046 119 3PZ 0.00059 0.00066 -0.00168 0.00265 -0.00003 120 4XX -0.00038 -0.00052 -0.00007 0.00020 0.00001 121 4YY 0.00164 0.00051 -0.00007 0.00015 -0.00007 122 4ZZ -0.00038 0.00014 -0.00041 -0.00018 0.00000 123 4XY 0.00055 0.00005 0.00022 0.00006 0.00000 124 4XZ 0.00009 -0.00004 0.00010 0.00015 0.00000 125 4YZ 0.00013 0.00019 0.00000 0.00061 -0.00002 126 14 H 1S -0.00217 -0.00011 -0.00352 -0.00048 0.00000 127 2S -0.00822 -0.00037 -0.01164 -0.00062 -0.00012 128 3PX 0.00001 -0.00002 0.00002 0.00000 0.00000 129 3PY 0.00001 0.00000 0.00008 0.00001 0.00000 130 3PZ -0.00002 0.00000 -0.00003 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00159 102 4ZZ -0.00006 0.00085 103 4XY 0.00000 0.00000 0.00099 104 4XZ 0.00000 0.00000 0.00000 0.00067 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 106 12 H 1S -0.00143 -0.00022 0.00021 0.00239 0.00009 107 2S -0.00393 0.00081 0.00005 0.00048 0.00001 108 3PX 0.00000 -0.00012 0.00000 0.00003 0.00002 109 3PY 0.00001 0.00000 -0.00006 0.00001 -0.00002 110 3PZ -0.00004 0.00000 0.00000 0.00002 0.00000 111 13 C 1S -0.00005 0.00000 -0.00005 0.00000 -0.00002 112 2S 0.00126 -0.00020 0.00092 0.00001 0.00035 113 2PX 0.00114 -0.00013 -0.00003 -0.00002 0.00024 114 2PY -0.00016 -0.00028 0.00133 0.00019 0.00064 115 2PZ 0.00018 0.00001 0.00024 0.00013 0.00040 116 3S 0.00199 -0.00041 0.00050 0.00000 0.00023 117 3PX 0.00105 -0.00027 0.00000 0.00006 0.00001 118 3PY -0.00005 -0.00003 0.00015 0.00007 0.00013 119 3PZ 0.00032 -0.00021 0.00001 0.00022 0.00069 120 4XX -0.00010 0.00001 0.00000 0.00000 0.00000 121 4YY 0.00003 -0.00003 -0.00008 0.00000 0.00000 122 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 123 4XY -0.00006 0.00000 0.00002 0.00001 0.00003 124 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00002 125 4YZ 0.00007 0.00001 0.00001 0.00001 -0.00003 126 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00001 127 2S 0.00033 0.00001 -0.00004 -0.00001 -0.00002 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 H 1S 0.21846 107 2S 0.11327 0.15447 108 3PX 0.00000 0.00000 0.00048 109 3PY 0.00000 0.00000 0.00000 0.00017 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 111 13 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 112 2S -0.00006 -0.00166 0.00000 0.00000 0.00000 113 2PX -0.00013 -0.00324 0.00000 0.00001 0.00000 114 2PY -0.00012 -0.00212 0.00000 0.00001 0.00000 115 2PZ -0.00001 -0.00040 0.00000 0.00000 0.00000 116 3S -0.00180 -0.00667 -0.00001 0.00003 -0.00003 117 3PX -0.00176 -0.00725 0.00002 0.00005 -0.00002 118 3PY -0.00156 -0.00457 -0.00001 0.00002 -0.00004 119 3PZ -0.00063 -0.00224 0.00001 0.00001 0.00000 120 4XX 0.00001 0.00036 0.00000 0.00000 0.00000 121 4YY -0.00001 -0.00028 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XY 0.00001 0.00005 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 125 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 127 2S -0.00009 -0.00102 0.00000 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 13 C 1S 2.05198 112 2S -0.01432 0.33306 113 2PX 0.00000 0.00000 0.38659 114 2PY 0.00000 0.00000 0.00000 0.40270 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.33517 116 3S -0.03167 0.23630 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.09340 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.09976 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.12140 120 4XX -0.00125 -0.00380 0.00000 0.00000 0.00000 121 4YY -0.00123 -0.00369 0.00000 0.00000 0.00000 122 4ZZ -0.00099 -0.00811 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00248 0.03863 0.01915 0.05637 0.02128 127 2S -0.00224 0.02444 0.01247 0.03656 0.00913 128 3PX -0.00005 0.00056 0.00034 0.00060 0.00051 129 3PY -0.00017 0.00177 0.00075 0.00008 0.00159 130 3PZ -0.00008 0.00087 0.00043 0.00166 0.00003 116 117 118 119 120 116 3S 0.27558 117 3PX 0.00000 0.08190 118 3PY 0.00000 0.00000 0.09179 119 3PZ 0.00000 0.00000 0.00000 0.15802 120 4XX -0.00235 0.00000 0.00000 0.00000 0.00100 121 4YY -0.00227 0.00000 0.00000 0.00000 -0.00010 122 4ZZ -0.00606 0.00000 0.00000 0.00000 0.00004 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.04336 0.01038 0.02519 0.00376 -0.00128 127 2S 0.02322 0.01201 0.02926 -0.00334 -0.00216 128 3PX 0.00031 0.00042 0.00005 0.00015 0.00000 129 3PY 0.00098 0.00007 0.00009 0.00043 -0.00004 130 3PZ 0.00033 0.00014 0.00042 0.00060 -0.00004 121 122 123 124 125 121 4YY 0.00090 122 4ZZ 0.00008 0.00070 123 4XY 0.00000 0.00000 0.00105 124 4XZ 0.00000 0.00000 0.00000 0.00065 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 126 14 H 1S 0.00009 -0.00053 0.00149 0.00064 0.00167 127 2S 0.00067 0.00012 0.00035 0.00014 0.00027 128 3PX -0.00005 -0.00002 -0.00001 0.00000 0.00000 129 3PY 0.00000 -0.00007 0.00000 -0.00001 0.00004 130 3PZ -0.00001 0.00000 0.00006 0.00000 0.00001 126 127 128 129 130 126 14 H 1S 0.21769 127 2S 0.10941 0.14343 128 3PX 0.00000 0.00000 0.00022 129 3PY 0.00000 0.00000 0.00000 0.00040 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.68568 3 2PX 0.68012 4 2PY 0.69308 5 2PZ 0.69249 6 3S 0.60653 7 3PX 0.24626 8 3PY 0.26886 9 3PZ 0.30908 10 4XX -0.00422 11 4YY -0.00566 12 4ZZ -0.00474 13 4XY 0.00849 14 4XZ 0.00587 15 4YZ 0.00442 16 2 C 1S 1.99218 17 2S 0.68599 18 2PX 0.69470 19 2PY 0.69077 20 2PZ 0.69391 21 3S 0.59735 22 3PX 0.28536 23 3PY 0.22010 24 3PZ 0.31049 25 4XX -0.00563 26 4YY -0.00361 27 4ZZ -0.00450 28 4XY 0.00765 29 4XZ 0.00473 30 4YZ 0.00605 31 3 H 1S 0.52444 32 2S 0.35113 33 3PX 0.00209 34 3PY 0.00197 35 3PZ 0.00720 36 4 H 1S 0.52863 37 2S 0.37896 38 3PX 0.00658 39 3PY 0.00211 40 3PZ 0.00263 41 5 H 1S 0.52479 42 2S 0.35432 43 3PX 0.00192 44 3PY 0.00213 45 3PZ 0.00718 46 6 H 1S 0.52771 47 2S 0.37789 48 3PX 0.00306 49 3PY 0.00551 50 3PZ 0.00275 51 7 C 1S 1.99195 52 2S 0.70623 53 2PX 0.68080 54 2PY 0.70326 55 2PZ 0.58363 56 3S 0.58183 57 3PX 0.25011 58 3PY 0.24574 59 3PZ 0.39002 60 4XX -0.00374 61 4YY -0.00611 62 4ZZ -0.01655 63 4XY 0.00922 64 4XZ 0.00588 65 4YZ 0.00450 66 8 H 1S 0.53378 67 2S 0.34772 68 3PX 0.00350 69 3PY 0.00552 70 3PZ 0.00500 71 9 C 1S 1.99195 72 2S 0.70461 73 2PX 0.71100 74 2PY 0.73065 75 2PZ 0.60177 76 3S 0.54160 77 3PX 0.20358 78 3PY 0.26807 79 3PZ 0.36852 80 4XX -0.00225 81 4YY -0.00718 82 4ZZ -0.01727 83 4XY 0.01112 84 4XZ 0.00573 85 4YZ 0.00641 86 10 H 1S 0.53429 87 2S 0.35463 88 3PX 0.00372 89 3PY 0.00567 90 3PZ 0.00479 91 11 C 1S 1.99193 92 2S 0.70494 93 2PX 0.70874 94 2PY 0.73367 95 2PZ 0.59612 96 3S 0.53938 97 3PX 0.29225 98 3PY 0.18257 99 3PZ 0.34497 100 4XX -0.00825 101 4YY 0.00092 102 4ZZ -0.01698 103 4XY 0.00907 104 4XZ 0.00561 105 4YZ 0.00827 106 12 H 1S 0.53244 107 2S 0.34489 108 3PX 0.00695 109 3PY 0.00254 110 3PZ 0.00486 111 13 C 1S 1.99195 112 2S 0.70648 113 2PX 0.68628 114 2PY 0.69249 115 2PZ 0.57294 116 3S 0.59365 117 3PX 0.24584 118 3PY 0.24958 119 3PZ 0.38527 120 4XX -0.00353 121 4YY -0.00438 122 4ZZ -0.01752 123 4XY 0.00899 124 4XZ 0.00543 125 4YZ 0.00524 126 14 H 1S 0.53195 127 2S 0.33970 128 3PX 0.00334 129 3PY 0.00596 130 3PZ 0.00474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912923 0.362906 -0.036071 -0.028622 0.393978 0.356553 2 C 0.362906 4.899024 0.392685 0.359478 -0.037468 -0.027824 3 H -0.036071 0.392685 0.630957 -0.039145 0.005941 -0.004093 4 H -0.028622 0.359478 -0.039145 0.671587 -0.004003 -0.005185 5 H 0.393978 -0.037468 0.005941 -0.004003 0.633232 -0.040072 6 H 0.356553 -0.027824 -0.004093 -0.005185 -0.040072 0.663511 7 C -0.039450 0.368426 -0.044681 -0.039079 0.003136 0.005666 8 H 0.004038 -0.043793 0.001497 -0.006528 -0.000154 -0.000173 9 C 0.367710 -0.040172 0.002776 0.005746 -0.042544 -0.032636 10 H -0.041356 0.003913 -0.000245 -0.000167 0.000967 -0.004529 11 C -0.061944 -0.016449 -0.001906 -0.000661 -0.021367 0.006486 12 H 0.006156 0.000409 -0.000040 0.000037 0.000279 -0.000343 13 C -0.018827 -0.049124 -0.021184 0.005646 -0.001557 -0.000458 14 H 0.000461 0.003525 0.000337 -0.000185 -0.000024 0.000024 7 8 9 10 11 12 1 C -0.039450 0.004038 0.367710 -0.041356 -0.061944 0.006156 2 C 0.368426 -0.043793 -0.040172 0.003913 -0.016449 0.000409 3 H -0.044681 0.001497 0.002776 -0.000245 -0.001906 -0.000040 4 H -0.039079 -0.006528 0.005746 -0.000167 -0.000661 0.000037 5 H 0.003136 -0.000154 -0.042544 0.000967 -0.021367 0.000279 6 H 0.005666 -0.000173 -0.032636 -0.004529 0.006486 -0.000343 7 C 5.098070 0.375805 -0.020143 -0.000141 -0.050168 0.001720 8 H 0.375805 0.599410 -0.000113 0.000023 0.004971 -0.000199 9 C -0.020143 -0.000113 5.051762 0.375282 0.562884 -0.049469 10 H -0.000141 0.000023 0.375282 0.617612 -0.050952 -0.004836 11 C -0.050168 0.004971 0.562884 -0.050952 4.997444 0.372692 12 H 0.001720 -0.000199 -0.049469 -0.004836 0.372692 0.600465 13 C 0.502909 -0.038004 -0.065475 0.007906 0.387397 -0.033943 14 H -0.035312 -0.001265 0.002727 -0.000365 -0.035224 -0.001250 13 14 1 C -0.018827 0.000461 2 C -0.049124 0.003525 3 H -0.021184 0.000337 4 H 0.005646 -0.000185 5 H -0.001557 -0.000024 6 H -0.000458 0.000024 7 C 0.502909 -0.035312 8 H -0.038004 -0.001265 9 C -0.065475 0.002727 10 H 0.007906 -0.000365 11 C 0.387397 -0.035224 12 H -0.033943 -0.001250 13 C 5.072058 0.371355 14 H 0.371355 0.580887 Mulliken charges: 1 1 C -0.178456 2 C -0.175538 3 H 0.113171 4 H 0.081083 5 H 0.109657 6 H 0.083072 7 C -0.126758 8 H 0.104485 9 C -0.118335 10 H 0.096888 11 C -0.093202 12 H 0.108323 13 C -0.118699 14 H 0.114308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014273 2 C 0.018717 7 C -0.022273 9 C -0.021447 11 C 0.015120 13 C -0.004391 APT charges: 1 1 C -0.779138 2 C -0.781837 3 H 0.355581 4 H 0.427720 5 H 0.354656 6 H 0.436363 7 C -0.507925 8 H 0.470044 9 C -0.482203 10 H 0.437659 11 C -0.411807 12 H 0.450001 13 C -0.471000 14 H 0.501887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011881 2 C 0.001464 7 C -0.037881 9 C -0.044544 11 C 0.038194 13 C 0.030886 Electronic spatial extent (au): = 510.4710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0713 Y= -0.0490 Z= -0.0092 Tot= 0.0870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8997 YY= -36.5003 ZZ= -36.4748 XY= -0.1275 XZ= -0.5111 YZ= -0.1720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3919 YY= -0.2087 ZZ= -0.1832 XY= -0.1275 XZ= -0.5111 YZ= -0.1720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0343 YYY= 1.6548 ZZZ= -0.0199 XYY= -0.5244 XXY= -0.4870 XXZ= -1.9826 XZZ= -0.0677 YZZ= -0.3895 YYZ= 2.0591 XYZ= -1.8891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2992 YYYY= -308.3646 ZZZZ= -73.7645 XXXY= 2.7097 XXXZ= 2.3874 YYYX= -3.0482 YYYZ= -2.2815 ZZZX= -0.0298 ZZZY= 0.5199 XXYY= -103.2154 XXZZ= -62.6372 YYZZ= -61.1756 XXYZ= -0.9612 YYXZ= -7.9145 ZZXY= 0.9151 N-N= 2.156138293972D+02 E-N=-9.706987297099D+02 KE= 2.307603586746D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.204744 15.887554 2 O -10.194906 15.886412 3 O -10.190128 15.887504 4 O -10.188060 15.887450 5 O -10.183947 15.881246 6 O -10.173800 15.881479 7 O -0.820332 1.380495 8 O -0.733354 1.523702 9 O -0.708242 1.460700 10 O -0.598506 1.414093 11 O -0.565759 1.381753 12 O -0.517150 1.164646 13 O -0.484394 0.947815 14 O -0.429592 1.028258 15 O -0.406753 1.130060 16 O -0.398801 1.166026 17 O -0.375889 1.347165 18 O -0.369845 1.201768 19 O -0.347595 1.244312 20 O -0.328240 1.148519 21 O -0.222711 1.195446 22 O -0.142722 1.333778 23 V -0.056082 1.283484 24 V -0.032591 1.242311 25 V 0.124690 0.999465 26 V 0.132556 1.054398 27 V 0.139411 1.002761 28 V 0.150755 1.183289 29 V 0.155946 1.000179 30 V 0.170992 1.122298 31 V 0.184669 1.278290 32 V 0.202306 1.105570 33 V 0.238758 1.421231 34 V 0.264879 1.485653 35 V 0.287145 1.673645 36 V 0.290167 1.534205 37 V 0.306997 1.520213 38 V 0.363192 1.397674 39 V 0.504910 1.563590 40 V 0.541845 1.831242 41 V 0.556745 2.081894 42 V 0.566405 2.087491 43 V 0.586120 2.021333 44 V 0.595197 2.084669 45 V 0.607603 2.191965 46 V 0.633560 2.156879 47 V 0.637409 2.624935 48 V 0.666582 2.168249 49 V 0.674674 1.956625 50 V 0.688331 2.146703 51 V 0.731290 2.131872 52 V 0.762531 2.354213 53 V 0.772856 1.989221 54 V 0.792799 2.634495 55 V 0.802020 2.518834 56 V 0.824718 2.456543 57 V 0.844862 2.360147 58 V 0.863359 2.530237 59 V 0.872221 2.389636 60 V 0.883419 2.442452 61 V 0.893448 2.268806 62 V 0.914530 2.513361 63 V 0.931176 2.454403 64 V 0.968003 2.121998 65 V 1.049242 2.173263 66 V 1.110735 2.130936 67 V 1.135617 2.210666 68 V 1.185149 2.163839 69 V 1.286398 2.350356 70 V 1.412282 2.464791 71 V 1.438452 2.435145 72 V 1.515646 2.552569 73 V 1.584193 2.669334 74 V 1.657504 2.770555 75 V 1.680410 2.854551 76 V 1.717037 2.851110 77 V 1.734416 2.900672 78 V 1.743890 2.828953 79 V 1.770887 2.938247 80 V 1.802663 3.029632 81 V 1.831817 3.096540 82 V 1.839617 3.076592 83 V 1.911132 3.198988 84 V 1.941373 3.199494 85 V 1.961185 3.132268 86 V 1.986970 3.196460 87 V 2.038814 3.178489 88 V 2.076279 3.232050 89 V 2.095446 3.238876 90 V 2.141429 3.217620 91 V 2.170406 3.319667 92 V 2.188109 3.365550 93 V 2.247544 3.206590 94 V 2.285318 3.238801 95 V 2.341113 3.548783 96 V 2.356551 3.572442 97 V 2.394008 3.492571 98 V 2.413636 3.571849 99 V 2.438096 3.499069 100 V 2.471168 3.498148 101 V 2.490319 3.532843 102 V 2.504611 3.552688 103 V 2.522632 3.543984 104 V 2.535308 3.703113 105 V 2.581541 3.646387 106 V 2.597089 3.675120 107 V 2.610178 3.621262 108 V 2.659118 3.791406 109 V 2.693646 3.904797 110 V 2.731877 4.100002 111 V 2.793100 3.895520 112 V 2.824208 4.027539 113 V 2.864093 4.245818 114 V 2.885890 4.005044 115 V 2.950668 4.347793 116 V 3.091811 4.582560 117 V 3.216950 4.875653 118 V 3.244061 4.850357 119 V 3.368857 5.025673 120 V 3.376723 5.213010 121 V 3.410701 5.115399 122 V 3.463154 5.220983 123 V 3.504542 5.249472 124 V 3.560486 5.396482 125 V 4.169937 9.842483 126 V 4.306041 10.044621 127 V 4.349760 10.024782 128 V 4.552865 10.058129 129 V 4.573665 10.029957 130 V 4.676836 10.296213 Total kinetic energy from orbitals= 2.307603586746D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 141.672 -6.576 106.773 -14.059 -10.451 71.252 Calling FoFJK, ICntrl= 100147 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 0.013241384 -0.029045842 0.021470742 2 6 -0.010525189 -0.011272279 -0.035176229 3 1 -0.002865867 0.007666617 -0.012569082 4 1 -0.003911836 0.004549455 0.011339352 5 1 0.002075840 -0.005077599 0.014657514 6 1 0.003300624 0.013845866 0.000162173 7 6 -0.034527096 0.040059702 0.088989062 8 1 0.031065800 -0.004458424 0.007934606 9 6 -0.002029891 -0.024780467 -0.027206973 10 1 -0.039896315 -0.003816277 -0.014632067 11 6 0.052736353 -0.010056119 0.037697755 12 1 0.004078876 0.027754692 0.036042327 13 6 -0.014156676 -0.036142070 -0.123061454 14 1 0.001413994 0.030772746 -0.005647726 ------------------------------------------------------------------- Cartesian Forces: Max 0.123061454 RMS 0.031906110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079886220 RMS 0.017062402 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00037 0.00215 0.00643 0.01037 0.01442 Eigenvalues --- 0.01982 0.03332 0.03791 0.04368 0.04638 Eigenvalues --- 0.05553 0.06533 0.06823 0.07134 0.07829 Eigenvalues --- 0.08104 0.09245 0.09658 0.10448 0.12286 Eigenvalues --- 0.14120 0.15255 0.18709 0.20940 0.23340 Eigenvalues --- 0.25282 0.27619 0.28202 0.28278 0.29064 Eigenvalues --- 0.30269 0.38865 0.39037 0.39433 0.39642 Eigenvalues --- 0.57529 RFO step: Lambda=-1.00790603D-01 EMin= 3.72886468D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.06221395 RMS(Int)= 0.00454403 Iteration 2 RMS(Cart)= 0.00557639 RMS(Int)= 0.00145075 Iteration 3 RMS(Cart)= 0.00002031 RMS(Int)= 0.00145063 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00145063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00427 0.00000 -0.01660 -0.01622 2.89395 R2 2.11985 -0.01526 0.00000 -0.02374 -0.02374 2.09611 R3 2.11825 -0.01412 0.00000 -0.02521 -0.02521 2.09304 R4 2.91925 -0.00366 0.00000 -0.00731 -0.00663 2.91262 R5 2.11983 -0.01484 0.00000 -0.02352 -0.02352 2.09632 R6 2.11838 -0.01266 0.00000 -0.02465 -0.02465 2.09372 R7 2.85479 0.01694 0.00000 0.03095 0.03189 2.88668 R8 2.02201 0.01127 0.00000 0.01747 0.01747 2.03948 R9 2.86376 -0.07989 0.00000 -0.21042 -0.21110 2.65266 R10 2.02201 0.01465 0.00000 0.01753 0.01753 2.03954 R11 2.53223 0.04246 0.00000 0.02659 0.02566 2.55790 R12 2.02201 0.01536 0.00000 0.01988 0.01988 2.04188 R13 2.92752 -0.02832 0.00000 -0.06820 -0.06877 2.85875 R14 2.02201 0.01089 0.00000 0.01852 0.01852 2.04053 A1 1.90946 -0.00489 0.00000 -0.01038 -0.01131 1.89815 A2 1.91248 0.00936 0.00000 0.02605 0.02714 1.93962 A3 1.90462 -0.00202 0.00000 -0.00313 -0.00359 1.90103 A4 1.87599 -0.00062 0.00000 -0.00182 -0.00184 1.87415 A5 1.89135 0.00008 0.00000 -0.00688 -0.00692 1.88443 A6 1.96906 -0.00218 0.00000 -0.00460 -0.00455 1.96451 A7 1.90933 -0.00572 0.00000 -0.01464 -0.01431 1.89503 A8 1.91217 0.00593 0.00000 0.02414 0.02465 1.93683 A9 1.93597 0.00222 0.00000 0.00511 0.00312 1.93908 A10 1.87595 -0.00069 0.00000 -0.00208 -0.00219 1.87375 A11 1.91318 -0.00067 0.00000 -0.01758 -0.01720 1.89598 A12 1.91624 -0.00119 0.00000 0.00475 0.00510 1.92134 A13 2.16569 -0.00705 0.00000 -0.03574 -0.03391 2.13179 A14 1.94589 0.01266 0.00000 0.04668 0.04301 1.98890 A15 2.16968 -0.00569 0.00000 -0.01041 -0.00860 2.16107 A16 2.20725 -0.00848 0.00000 -0.03621 -0.03411 2.17314 A17 1.99960 -0.00769 0.00000 0.00655 0.00247 2.00207 A18 2.07561 0.01604 0.00000 0.02972 0.03169 2.10730 A19 2.00764 0.01630 0.00000 0.04227 0.04410 2.05174 A20 1.99649 0.01088 0.00000 0.05163 0.04657 2.04306 A21 2.27712 -0.02796 0.00000 -0.09627 -0.09380 2.18332 A22 1.91159 0.02516 0.00000 0.08431 0.08088 1.99247 A23 2.17800 -0.00779 0.00000 -0.02073 -0.01952 2.15848 A24 2.19121 -0.01816 0.00000 -0.06588 -0.06431 2.12690 D1 -3.02145 -0.00389 0.00000 -0.02349 -0.02379 -3.04524 D2 -0.96914 -0.00461 0.00000 -0.02049 -0.02065 -0.98979 D3 1.14914 -0.00072 0.00000 0.00481 0.00482 1.15396 D4 -0.96884 -0.00204 0.00000 -0.01657 -0.01691 -0.98575 D5 1.08347 -0.00276 0.00000 -0.01358 -0.01377 1.06969 D6 -3.08143 0.00113 0.00000 0.01173 0.01169 -3.06974 D7 1.19513 0.00006 0.00000 -0.00725 -0.00691 1.18822 D8 -3.03575 -0.00066 0.00000 -0.00425 -0.00377 -3.03952 D9 -0.91746 0.00323 0.00000 0.02105 0.02169 -0.89577 D10 -2.15177 -0.01146 0.00000 -0.05542 -0.05707 -2.20884 D11 0.94816 -0.01484 0.00000 -0.05288 -0.05465 0.89351 D12 2.05350 -0.00446 0.00000 -0.03714 -0.03757 2.01594 D13 -1.12975 -0.00785 0.00000 -0.03460 -0.03515 -1.16489 D14 -0.02157 -0.00242 0.00000 -0.02750 -0.02802 -0.04959 D15 3.07836 -0.00580 0.00000 -0.02496 -0.02560 3.05276 D16 -2.11048 -0.01088 0.00000 -0.06882 -0.06902 -2.17950 D17 0.96689 -0.01214 0.00000 -0.05990 -0.06012 0.90677 D18 2.06238 -0.00473 0.00000 -0.04223 -0.04211 2.02027 D19 -1.14343 -0.00599 0.00000 -0.03331 -0.03322 -1.17665 D20 0.00542 -0.00279 0.00000 -0.03206 -0.03226 -0.02684 D21 3.08279 -0.00404 0.00000 -0.02314 -0.02336 3.05943 D22 -0.92496 0.02383 0.00000 0.12346 0.12417 -0.80079 D23 2.14589 0.01155 0.00000 0.08718 0.08576 2.23165 D24 2.15224 0.02251 0.00000 0.13131 0.13218 2.28442 D25 -1.06010 0.01023 0.00000 0.09502 0.09377 -0.96633 D26 2.11261 0.02098 0.00000 0.09925 0.09664 2.20925 D27 -0.96936 0.03409 0.00000 0.13951 0.13939 -0.82998 D28 -1.06726 0.01729 0.00000 0.09993 0.09730 -0.96996 D29 2.13395 0.03040 0.00000 0.14019 0.14004 2.27400 D30 0.94809 -0.03199 0.00000 -0.15802 -0.16015 0.78794 D31 -2.12209 -0.02013 0.00000 -0.12373 -0.12461 -2.24670 D32 -2.12247 -0.01860 0.00000 -0.11728 -0.12023 -2.24270 D33 1.09053 -0.00674 0.00000 -0.08299 -0.08469 1.00585 Item Value Threshold Converged? Maximum Force 0.079886 0.000450 NO RMS Force 0.017062 0.000300 NO Maximum Displacement 0.244925 0.001800 NO RMS Displacement 0.062680 0.001200 NO Predicted change in Energy=-5.917542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760982 -0.664773 -0.004719 2 6 0 2.292290 -0.648891 0.004012 3 1 0 2.646087 -1.182310 0.910041 4 1 0 2.699448 -1.185531 -0.875643 5 1 0 0.405134 -0.221362 -0.957141 6 1 0 0.372119 -1.700730 0.043601 7 6 0 2.827243 0.781496 0.039719 8 1 0 3.521849 1.153329 -0.697869 9 6 0 0.245451 0.214811 1.151197 10 1 0 -0.454860 -0.113409 1.903977 11 6 0 0.777801 1.458479 1.196749 12 1 0 0.093645 2.294308 1.225745 13 6 0 2.280810 1.568926 1.065299 14 1 0 2.875450 2.126769 1.773244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531415 0.000000 3 H 2.158298 1.109323 0.000000 4 H 2.188000 1.107949 1.786484 0.000000 5 H 1.109211 2.160545 3.071101 2.490008 0.000000 6 H 1.107591 2.189746 2.488053 2.554779 1.786366 7 C 2.522519 1.527566 2.155646 2.173342 2.804651 8 H 3.377622 2.291822 2.967750 2.485601 3.416271 9 C 1.541293 2.500313 2.788039 3.477232 2.158897 10 H 2.329248 3.382816 3.427293 4.338824 2.989522 11 C 2.439673 2.856100 3.247532 3.870184 2.756808 12 H 3.273460 3.871575 4.324524 4.828594 3.345238 13 C 2.905895 2.458694 2.779718 3.395519 3.288397 14 H 3.927446 3.342835 3.427496 4.244868 4.367057 6 7 8 9 10 6 H 0.000000 7 C 3.491288 0.000000 8 H 4.314653 1.079247 0.000000 9 C 2.216328 2.867432 3.877453 0.000000 10 H 2.581566 3.879241 4.918175 1.079278 0.000000 11 C 3.387466 2.448926 3.348507 1.353580 2.119069 12 H 4.175565 3.341828 4.093252 2.086363 2.560851 13 C 3.921431 1.403727 2.195828 2.446159 3.319265 14 H 4.889589 2.194810 2.733462 3.310502 4.015776 11 12 13 14 11 C 0.000000 12 H 1.080519 0.000000 13 C 1.512784 2.309894 0.000000 14 H 2.275762 2.840117 1.079802 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183734 -0.750779 -0.232141 2 6 0 1.188718 0.704721 0.244015 3 1 0 1.238651 0.713862 1.352176 4 1 0 2.082070 1.241762 -0.131566 5 1 0 1.235011 -0.763754 -1.340091 6 1 0 2.069260 -1.297808 0.146489 7 6 0 -0.082159 1.430757 -0.193248 8 1 0 -0.052907 2.347266 -0.762396 9 6 0 -0.143783 -1.410252 0.190205 10 1 0 -0.218749 -2.329320 0.751040 11 6 0 -1.254570 -0.718980 -0.156888 12 1 0 -2.016055 -1.244188 -0.715295 13 6 0 -1.267533 0.762147 0.150699 14 1 0 -2.083728 1.226491 0.683787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0009583 4.9788504 2.7277371 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4189663310 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 3.81D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964877 -0.004894 -0.003595 -0.262633 Ang= -30.46 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.299414135 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011085239 -0.019902683 0.020297221 2 6 -0.009004885 -0.002599476 -0.030721151 3 1 0.001303671 0.004883847 -0.006275189 4 1 -0.003373649 0.001668295 0.005280776 5 1 -0.001529294 -0.002618648 0.007690306 6 1 0.002861218 0.006288839 0.000687318 7 6 -0.017922171 0.011375956 0.039860439 8 1 0.027403017 -0.007792021 0.013481556 9 6 0.003047750 -0.007259160 -0.020034494 10 1 -0.030148031 0.002453908 -0.017224043 11 6 0.027415206 -0.018700899 0.029900907 12 1 0.007264034 0.014223223 0.034065483 13 6 -0.016342997 -0.011443341 -0.064592132 14 1 -0.002059109 0.029422159 -0.012416995 ------------------------------------------------------------------- Cartesian Forces: Max 0.064592132 RMS 0.019456384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028132527 RMS 0.010566948 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.77D-02 DEPred=-5.92D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 5.0454D-01 1.5912D+00 Trust test= 9.76D-01 RLast= 5.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00217 0.00658 0.01038 0.01434 Eigenvalues --- 0.01979 0.03329 0.03810 0.04287 0.04514 Eigenvalues --- 0.05554 0.06522 0.06879 0.07251 0.07883 Eigenvalues --- 0.08153 0.09132 0.09658 0.10447 0.12268 Eigenvalues --- 0.13972 0.15470 0.18709 0.22571 0.24823 Eigenvalues --- 0.26519 0.27916 0.28200 0.28325 0.29086 Eigenvalues --- 0.31382 0.38750 0.39032 0.39387 0.39587 Eigenvalues --- 0.55990 RFO step: Lambda=-3.27176563D-02 EMin= 3.73619519D-04 Quartic linear search produced a step of 1.29438. Iteration 1 RMS(Cart)= 0.08771871 RMS(Int)= 0.05906701 Iteration 2 RMS(Cart)= 0.06058601 RMS(Int)= 0.00729830 Iteration 3 RMS(Cart)= 0.00317553 RMS(Int)= 0.00673093 Iteration 4 RMS(Cart)= 0.00000961 RMS(Int)= 0.00673093 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00673093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89395 -0.00180 -0.02100 -0.00837 -0.02311 2.87085 R2 2.09611 -0.00716 -0.03073 0.01730 -0.01343 2.08268 R3 2.09304 -0.00686 -0.03263 0.00884 -0.02379 2.06925 R4 2.91262 -0.00024 -0.00859 -0.01444 -0.02143 2.89119 R5 2.09632 -0.00706 -0.03044 0.01939 -0.01105 2.08526 R6 2.09372 -0.00624 -0.03191 0.00846 -0.02345 2.07027 R7 2.88668 0.00855 0.04128 -0.03504 0.00877 2.89545 R8 2.03948 0.00574 0.02262 -0.00789 0.01473 2.05421 R9 2.65266 -0.02813 -0.27324 0.17109 -0.10441 2.54825 R10 2.03954 0.00680 0.02269 -0.00772 0.01497 2.05451 R11 2.55790 0.01819 0.03322 -0.02743 0.00277 2.56067 R12 2.04188 0.00732 0.02573 -0.00849 0.01724 2.05912 R13 2.85875 -0.01368 -0.08901 -0.04063 -0.13568 2.72307 R14 2.04053 0.00593 0.02397 -0.00412 0.01985 2.06038 A1 1.89815 -0.00369 -0.01464 0.01777 0.00108 1.89923 A2 1.93962 0.00538 0.03512 -0.00440 0.03374 1.97336 A3 1.90103 0.00135 -0.00465 0.00050 -0.00674 1.89429 A4 1.87415 -0.00005 -0.00238 -0.00073 -0.00365 1.87050 A5 1.88443 -0.00111 -0.00895 -0.00881 -0.01820 1.86624 A6 1.96451 -0.00220 -0.00589 -0.00361 -0.00810 1.95641 A7 1.89503 -0.00351 -0.01852 0.01087 -0.00484 1.89019 A8 1.93683 0.00473 0.03191 0.00979 0.04271 1.97954 A9 1.93908 0.00067 0.00403 -0.02645 -0.03235 1.90674 A10 1.87375 -0.00047 -0.00284 -0.00310 -0.00680 1.86695 A11 1.89598 -0.00150 -0.02227 -0.00943 -0.03080 1.86518 A12 1.92134 -0.00014 0.00660 0.01860 0.02908 1.95041 A13 2.13179 -0.00471 -0.04389 0.00360 -0.03327 2.09852 A14 1.98890 0.00603 0.05567 0.04722 0.08653 2.07542 A15 2.16107 -0.00131 -0.01113 -0.04767 -0.05191 2.10916 A16 2.17314 -0.00673 -0.04415 -0.02882 -0.06608 2.10706 A17 2.00207 -0.00151 0.00320 0.08561 0.07243 2.07450 A18 2.10730 0.00820 0.04102 -0.05417 -0.00624 2.10107 A19 2.05174 0.01009 0.05708 -0.01194 0.05852 2.11026 A20 2.04306 0.00644 0.06028 -0.00761 0.02490 2.06796 A21 2.18332 -0.01740 -0.12141 0.02483 -0.08311 2.10021 A22 1.99247 0.01384 0.10469 0.01146 0.09241 2.08488 A23 2.15848 -0.00336 -0.02527 -0.03256 -0.04620 2.11229 A24 2.12690 -0.01128 -0.08324 0.02657 -0.04574 2.08116 D1 -3.04524 -0.00350 -0.03079 -0.02062 -0.05241 -3.09765 D2 -0.98979 -0.00346 -0.02672 -0.01207 -0.03842 -1.02821 D3 1.15396 0.00017 0.00623 0.00006 0.00610 1.16006 D4 -0.98575 -0.00267 -0.02189 -0.01312 -0.03574 -1.02149 D5 1.06969 -0.00263 -0.01783 -0.00457 -0.02175 1.04794 D6 -3.06974 0.00099 0.01513 0.00756 0.02277 -3.04697 D7 1.18822 -0.00085 -0.00895 -0.02036 -0.02761 1.16061 D8 -3.03952 -0.00082 -0.00488 -0.01181 -0.01362 -3.05314 D9 -0.89577 0.00281 0.02807 0.00032 0.03090 -0.86487 D10 -2.20884 -0.01005 -0.07387 -0.06536 -0.14166 -2.35050 D11 0.89351 -0.01101 -0.07073 0.01039 -0.06664 0.82687 D12 2.01594 -0.00577 -0.04863 -0.08187 -0.12940 1.88653 D13 -1.16489 -0.00673 -0.04549 -0.00613 -0.05439 -1.21928 D14 -0.04959 -0.00369 -0.03627 -0.07313 -0.10886 -0.15845 D15 3.05276 -0.00465 -0.03313 0.00262 -0.03384 3.01892 D16 -2.17950 -0.01073 -0.08933 -0.10525 -0.19072 -2.37021 D17 0.90677 -0.01049 -0.07782 -0.04585 -0.12178 0.78499 D18 2.02027 -0.00586 -0.05451 -0.09669 -0.14867 1.87160 D19 -1.17665 -0.00562 -0.04299 -0.03729 -0.07973 -1.25638 D20 -0.02684 -0.00433 -0.04176 -0.09799 -0.13834 -0.16518 D21 3.05943 -0.00409 -0.03024 -0.03859 -0.06940 2.99002 D22 -0.80079 0.02031 0.16072 0.11060 0.28073 -0.52006 D23 2.23165 0.01154 0.11101 0.16831 0.28329 2.51494 D24 2.28442 0.02044 0.17109 0.17307 0.35081 2.63523 D25 -0.96633 0.01167 0.12138 0.23078 0.35337 -0.61296 D26 2.20925 0.01543 0.12509 0.13899 0.26377 2.47302 D27 -0.82998 0.02530 0.18042 0.08421 0.26567 -0.56431 D28 -0.96996 0.01415 0.12594 0.21207 0.33704 -0.63293 D29 2.27400 0.02402 0.18127 0.15729 0.33894 2.61294 D30 0.78794 -0.02804 -0.20729 -0.18818 -0.39538 0.39256 D31 -2.24670 -0.01996 -0.16129 -0.24062 -0.39765 -2.64435 D32 -2.24270 -0.01928 -0.15562 -0.24495 -0.40269 -2.64538 D33 1.00585 -0.01120 -0.10962 -0.29739 -0.40496 0.60089 Item Value Threshold Converged? Maximum Force 0.028133 0.000450 NO RMS Force 0.010567 0.000300 NO Maximum Displacement 0.677334 0.001800 NO RMS Displacement 0.142618 0.001200 NO Predicted change in Energy=-8.210567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768089 -0.683604 -0.026906 2 6 0 2.287133 -0.685850 -0.006163 3 1 0 2.620321 -1.194958 0.914406 4 1 0 2.733313 -1.224977 -0.849060 5 1 0 0.426058 -0.217210 -0.965057 6 1 0 0.337059 -1.689530 0.009935 7 6 0 2.793291 0.757990 0.076236 8 1 0 3.618557 1.085377 -0.550987 9 6 0 0.267374 0.199288 1.117882 10 1 0 -0.541579 -0.133845 1.763344 11 6 0 0.820946 1.424142 1.289467 12 1 0 0.211100 2.277693 1.584175 13 6 0 2.209176 1.604873 0.948007 14 1 0 2.792610 2.361725 1.472934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519188 0.000000 3 H 2.139700 1.103473 0.000000 4 H 2.197982 1.095541 1.767337 0.000000 5 H 1.102105 2.145391 3.050109 2.520412 0.000000 6 H 1.095002 2.193267 2.505185 2.587608 1.768122 7 C 2.488026 1.532207 2.132242 2.189046 2.763892 8 H 3.395456 2.281834 2.888560 2.492035 3.472785 9 C 1.529952 2.475151 2.742569 3.460960 2.130090 10 H 2.285270 3.381934 3.441550 4.328988 2.896108 11 C 2.485604 2.877573 3.199704 3.904903 2.816531 12 H 3.416884 3.952426 4.279281 4.954885 3.573420 13 C 2.874772 2.482726 2.830057 3.392966 3.187367 14 H 3.952497 3.425046 3.604390 4.273125 4.265592 6 7 8 9 10 6 H 0.000000 7 C 3.468115 0.000000 8 H 4.333932 1.087039 0.000000 9 C 2.190898 2.788805 3.847168 0.000000 10 H 2.503319 3.842273 4.914200 1.087200 0.000000 11 C 3.400926 2.409530 3.365807 1.355046 2.123289 12 H 4.270006 3.354264 4.194198 2.130812 2.532615 13 C 3.903573 1.348476 2.122078 2.403148 3.354782 14 H 4.958100 2.126672 2.531305 3.343503 4.174808 11 12 13 14 11 C 0.000000 12 H 1.089639 0.000000 13 C 1.440986 2.202204 0.000000 14 H 2.190932 2.585272 1.090307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210169 -0.709944 -0.261303 2 6 0 1.202719 0.720256 0.250953 3 1 0 1.235261 0.693519 1.353622 4 1 0 2.067274 1.305929 -0.080320 5 1 0 1.223656 -0.692826 -1.363192 6 1 0 2.088251 -1.277566 0.063977 7 6 0 -0.119399 1.389459 -0.138697 8 1 0 -0.124215 2.399905 -0.539484 9 6 0 -0.098075 -1.383461 0.157772 10 1 0 -0.096477 -2.384608 0.581689 11 6 0 -1.266103 -0.727726 -0.046860 12 1 0 -2.160048 -1.262950 -0.365781 13 6 0 -1.270934 0.710684 0.039121 14 1 0 -2.183965 1.222984 0.343577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2330706 4.9625988 2.7335992 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4111659096 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 2.31D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.003007 -0.003791 -0.010328 Ang= -1.31 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.375857270 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0097 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 0.005189163 -0.005905977 0.013930898 2 6 -0.002147709 0.007366910 -0.012572889 3 1 0.002736224 0.000928494 -0.001845633 4 1 -0.002483366 0.000362535 -0.001255796 5 1 -0.002507852 -0.000959367 0.001251205 6 1 0.001911167 -0.000760103 0.001199430 7 6 0.006795176 -0.009527521 0.000436273 8 1 0.014453356 -0.007505040 0.013836817 9 6 -0.008387548 0.001554512 -0.006484027 10 1 -0.015154348 0.005924037 -0.014363812 11 6 -0.006115915 -0.016440203 0.018265131 12 1 0.006831010 -0.003709708 0.023699202 13 6 0.004692800 0.012755540 -0.018971984 14 1 -0.005812158 0.015915892 -0.017124814 ------------------------------------------------------------------- Cartesian Forces: Max 0.023699202 RMS 0.009850076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020081189 RMS 0.006375512 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.64D-02 DEPred=-8.21D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 8.4853D-01 3.8762D+00 Trust test= 9.31D-01 RLast= 1.29D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00219 0.00930 0.01067 0.01441 Eigenvalues --- 0.01984 0.03270 0.03653 0.03816 0.04431 Eigenvalues --- 0.05373 0.06357 0.06742 0.06875 0.07689 Eigenvalues --- 0.08078 0.09011 0.09595 0.10417 0.12081 Eigenvalues --- 0.13606 0.15982 0.18679 0.22687 0.24653 Eigenvalues --- 0.27287 0.28188 0.28200 0.28485 0.29205 Eigenvalues --- 0.34044 0.38792 0.39064 0.39367 0.39571 Eigenvalues --- 0.55111 RFO step: Lambda=-2.55139126D-02 EMin= 4.18795971D-04 Quartic linear search produced a step of 0.92076. Iteration 1 RMS(Cart)= 0.08737709 RMS(Int)= 0.08764417 Iteration 2 RMS(Cart)= 0.07434788 RMS(Int)= 0.02035111 Iteration 3 RMS(Cart)= 0.01489589 RMS(Int)= 0.00844750 Iteration 4 RMS(Cart)= 0.00031692 RMS(Int)= 0.00844079 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00844079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00569 -0.02128 0.03387 0.02157 2.89242 R2 2.08268 -0.00069 -0.01236 0.01280 0.00044 2.08312 R3 2.06925 -0.00001 -0.02190 0.01720 -0.00470 2.06455 R4 2.89119 0.00085 -0.01973 -0.01366 -0.03038 2.86081 R5 2.08526 -0.00114 -0.01018 0.00899 -0.00118 2.08408 R6 2.07027 -0.00022 -0.02159 0.01542 -0.00617 2.06410 R7 2.89545 -0.00045 0.00808 -0.03628 -0.02411 2.87135 R8 2.05421 0.00073 0.01356 -0.00821 0.00535 2.05955 R9 2.54825 0.00812 -0.09614 0.08119 -0.01878 2.52947 R10 2.05451 0.00093 0.01378 -0.00932 0.00447 2.05898 R11 2.56067 0.00275 0.00255 -0.03549 -0.03775 2.52291 R12 2.05912 -0.00032 0.01587 -0.01569 0.00018 2.05930 R13 2.72307 0.02008 -0.12493 0.20795 0.07427 2.79734 R14 2.06038 -0.00031 0.01828 -0.01722 0.00106 2.06144 A1 1.89923 -0.00340 0.00100 -0.00506 -0.00518 1.89405 A2 1.97336 0.00086 0.03107 -0.03454 0.00026 1.97362 A3 1.89429 0.00566 -0.00621 0.02285 0.01100 1.90529 A4 1.87050 0.00078 -0.00336 -0.00203 -0.00638 1.86412 A5 1.86624 -0.00064 -0.01675 0.00836 -0.00636 1.85988 A6 1.95641 -0.00352 -0.00746 0.01169 0.00543 1.96184 A7 1.89019 -0.00223 -0.00445 0.00607 0.00205 1.89224 A8 1.97954 0.00073 0.03932 -0.04743 -0.00536 1.97417 A9 1.90674 0.00348 -0.02979 0.04071 0.00259 1.90933 A10 1.86695 0.00051 -0.00627 0.00247 -0.00463 1.86232 A11 1.86518 -0.00041 -0.02836 0.01647 -0.00975 1.85543 A12 1.95041 -0.00228 0.02677 -0.01506 0.01418 1.96459 A13 2.09852 -0.00119 -0.03063 0.00213 -0.02155 2.07697 A14 2.07542 -0.00182 0.07967 -0.02347 0.03602 2.11144 A15 2.10916 0.00301 -0.04780 0.02078 -0.02065 2.08851 A16 2.10706 -0.00179 -0.06085 0.01706 -0.03625 2.07080 A17 2.07450 -0.00217 0.06669 -0.01080 0.03540 2.10991 A18 2.10107 0.00399 -0.00574 -0.00714 -0.00568 2.09539 A19 2.11026 0.00005 0.05388 -0.05171 0.01846 2.12872 A20 2.06796 0.00305 0.02292 0.03328 0.02158 2.08954 A21 2.10021 -0.00341 -0.07653 0.02486 -0.03567 2.06454 A22 2.08488 0.00082 0.08508 -0.05058 0.00073 2.08560 A23 2.11229 -0.00003 -0.04253 0.02217 -0.00483 2.10746 A24 2.08116 -0.00108 -0.04212 0.03553 0.00871 2.08987 D1 -3.09765 -0.00076 -0.04826 0.03786 -0.01194 -3.10958 D2 -1.02821 -0.00117 -0.03538 0.01598 -0.01961 -1.04783 D3 1.16006 -0.00092 0.00562 -0.00700 -0.00288 1.15718 D4 -1.02149 -0.00154 -0.03291 0.01030 -0.02323 -1.04472 D5 1.04794 -0.00195 -0.02003 -0.01157 -0.03090 1.01704 D6 -3.04697 -0.00170 0.02096 -0.03455 -0.01417 -3.06114 D7 1.16061 -0.00124 -0.02542 0.01827 -0.00752 1.15309 D8 -3.05314 -0.00165 -0.01254 -0.00360 -0.01520 -3.06834 D9 -0.86487 -0.00140 0.02845 -0.02659 0.00154 -0.86333 D10 -2.35050 -0.00603 -0.13043 -0.06474 -0.19607 -2.54657 D11 0.82687 -0.00701 -0.06136 -0.03640 -0.10424 0.72263 D12 1.88653 -0.00461 -0.11915 -0.07502 -0.19220 1.69433 D13 -1.21928 -0.00559 -0.05008 -0.04668 -0.10037 -1.31965 D14 -0.15845 -0.00322 -0.10023 -0.08412 -0.18354 -0.34199 D15 3.01892 -0.00420 -0.03116 -0.05578 -0.09171 2.92721 D16 -2.37021 -0.00583 -0.17560 -0.02726 -0.20131 -2.57152 D17 0.78499 -0.00604 -0.11213 0.01951 -0.09444 0.69054 D18 1.87160 -0.00478 -0.13688 -0.06449 -0.19974 1.67186 D19 -1.25638 -0.00499 -0.07341 -0.01772 -0.09288 -1.34926 D20 -0.16518 -0.00392 -0.12737 -0.06921 -0.19588 -0.36105 D21 2.99002 -0.00413 -0.06390 -0.02243 -0.08901 2.90101 D22 -0.52006 0.01332 0.25848 0.01282 0.27779 -0.24227 D23 2.51494 0.01009 0.26084 0.09273 0.36002 2.87495 D24 2.63523 0.01314 0.32301 0.06004 0.38535 3.02058 D25 -0.61296 0.00991 0.32537 0.13996 0.46758 -0.14538 D26 2.47302 0.01118 0.24287 0.11467 0.36226 2.83528 D27 -0.56431 0.01474 0.24462 0.04278 0.28822 -0.27609 D28 -0.63293 0.01032 0.31033 0.14239 0.45600 -0.17692 D29 2.61294 0.01389 0.31208 0.07051 0.38196 2.99490 D30 0.39256 -0.01630 -0.36405 -0.02781 -0.38607 0.00649 D31 -2.64435 -0.01319 -0.36614 -0.10559 -0.46663 -3.11099 D32 -2.64538 -0.01296 -0.37078 -0.09454 -0.46060 -3.10598 D33 0.60089 -0.00985 -0.37287 -0.17231 -0.54116 0.05973 Item Value Threshold Converged? Maximum Force 0.020081 0.000450 NO RMS Force 0.006376 0.000300 NO Maximum Displacement 0.738030 0.001800 NO RMS Displacement 0.161236 0.001200 NO Predicted change in Energy=-5.022224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763040 -0.678539 -0.029870 2 6 0 2.293295 -0.688121 0.001227 3 1 0 2.619840 -1.189820 0.927476 4 1 0 2.735534 -1.243151 -0.829092 5 1 0 0.434873 -0.207011 -0.970677 6 1 0 0.327981 -1.680500 -0.010176 7 6 0 2.805239 0.739960 0.086229 8 1 0 3.749244 0.992486 -0.396367 9 6 0 0.248582 0.196091 1.093598 10 1 0 -0.682823 -0.080772 1.586527 11 6 0 0.836892 1.359647 1.380718 12 1 0 0.339974 2.126295 1.974724 13 6 0 2.189506 1.648059 0.852986 14 1 0 2.682272 2.586489 1.110910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530601 0.000000 3 H 2.150727 1.102847 0.000000 4 H 2.201879 1.092274 1.761181 0.000000 5 H 1.102338 2.151696 3.056629 2.527187 0.000000 6 H 1.092515 2.201682 2.524396 2.580350 1.762145 7 C 2.489216 1.519451 2.113320 2.185269 2.762688 8 H 3.441520 2.258829 2.791160 2.492576 3.571230 9 C 1.513878 2.481120 2.751583 3.457323 2.111499 10 H 2.249575 3.426271 3.545691 4.344135 2.793649 11 C 2.479802 2.866612 3.143901 3.906745 2.853962 12 H 3.473396 3.953618 4.158261 4.995323 3.758817 13 C 2.868327 2.488776 2.871287 3.389193 3.137797 14 H 3.955406 3.479335 3.781276 4.293319 4.145775 6 7 8 9 10 6 H 0.000000 7 C 3.464784 0.000000 8 H 4.358788 1.089868 0.000000 9 C 2.178581 2.801264 3.887013 0.000000 10 H 2.475948 3.884723 4.972622 1.089563 0.000000 11 C 3.381726 2.436002 3.431419 1.335069 2.103972 12 H 4.293211 3.400863 4.304732 2.123775 2.463322 13 C 3.910195 1.338539 2.103198 2.435835 3.431795 14 H 5.000671 2.115363 2.439499 3.411326 4.320226 11 12 13 14 11 C 0.000000 12 H 1.089733 0.000000 13 C 1.480287 2.215350 0.000000 14 H 2.232345 2.538565 1.090868 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232991 -0.653905 -0.276023 2 6 0 1.162905 0.775222 0.267507 3 1 0 1.188569 0.730670 1.369154 4 1 0 2.008750 1.393399 -0.041468 5 1 0 1.240863 -0.609646 -1.377444 6 1 0 2.140241 -1.182731 0.025356 7 6 0 -0.175636 1.391142 -0.103544 8 1 0 -0.228321 2.461870 -0.299959 9 6 0 -0.025799 -1.397402 0.117025 10 1 0 0.043579 -2.462314 0.336792 11 6 0 -1.220070 -0.803900 0.054747 12 1 0 -2.148581 -1.374325 0.056309 13 6 0 -1.302258 0.669808 -0.057858 14 1 0 -2.277899 1.157285 -0.079862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1543590 5.0151095 2.7098209 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.2380071119 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.72D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.002246 -0.000274 -0.022957 Ang= -2.64 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.421917866 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005567285 0.001142007 0.003006034 2 6 -0.003141702 0.004854382 0.000479437 3 1 0.001346743 -0.001819373 -0.001058473 4 1 -0.001416965 0.000726926 -0.002682796 5 1 -0.001377028 -0.001767131 -0.000917409 6 1 0.001762317 -0.001761030 0.001745305 7 6 0.013360914 -0.005029471 -0.002229822 8 1 0.002168908 -0.003408077 0.004935483 9 6 -0.017001633 -0.006100939 -0.002485339 10 1 -0.002866483 0.003076824 -0.005458553 11 6 0.018689721 0.008962964 0.006725377 12 1 0.003240201 -0.005794505 0.006784098 13 6 -0.015051791 0.005683541 -0.002450755 14 1 -0.005280486 0.001233884 -0.006392587 ------------------------------------------------------------------- Cartesian Forces: Max 0.018689721 RMS 0.006240405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010814859 RMS 0.003016136 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.61D-02 DEPred=-5.02D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.52D+00 DXNew= 1.4270D+00 4.5655D+00 Trust test= 9.17D-01 RLast= 1.52D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00218 0.00981 0.01297 0.01600 Eigenvalues --- 0.01944 0.02772 0.03306 0.03794 0.04425 Eigenvalues --- 0.05300 0.06281 0.06639 0.06935 0.07652 Eigenvalues --- 0.08024 0.08989 0.09399 0.10346 0.11732 Eigenvalues --- 0.12958 0.16212 0.18642 0.22506 0.24545 Eigenvalues --- 0.27244 0.28147 0.28194 0.28430 0.29162 Eigenvalues --- 0.33775 0.38790 0.39046 0.39366 0.39579 Eigenvalues --- 0.54740 RFO step: Lambda=-6.82103047D-03 EMin= 4.18542113D-04 Quartic linear search produced a step of 0.46889. Iteration 1 RMS(Cart)= 0.07455933 RMS(Int)= 0.02923429 Iteration 2 RMS(Cart)= 0.02421977 RMS(Int)= 0.00343400 Iteration 3 RMS(Cart)= 0.00079623 RMS(Int)= 0.00331789 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00331789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89242 0.00062 0.01011 -0.00782 0.00473 2.89715 R2 2.08312 0.00044 0.00021 0.00352 0.00373 2.08685 R3 2.06455 0.00094 -0.00220 0.00628 0.00408 2.06864 R4 2.86081 0.00218 -0.01424 0.00865 -0.00427 2.85655 R5 2.08408 0.00034 -0.00056 0.00552 0.00497 2.08905 R6 2.06410 0.00110 -0.00289 0.00856 0.00567 2.06977 R7 2.87135 -0.00085 -0.01130 -0.01365 -0.02350 2.84784 R8 2.05955 -0.00110 0.00251 -0.00850 -0.00600 2.05355 R9 2.52947 0.00811 -0.00880 0.06404 0.05384 2.58332 R10 2.05898 -0.00080 0.00209 -0.00767 -0.00558 2.05340 R11 2.52291 0.01081 -0.01770 0.03904 0.01983 2.54274 R12 2.05930 -0.00186 0.00008 -0.00302 -0.00294 2.05636 R13 2.79734 -0.00551 0.03482 -0.13962 -0.10761 2.68973 R14 2.06144 -0.00284 0.00050 -0.00715 -0.00665 2.05479 A1 1.89405 -0.00127 -0.00243 0.01779 0.01520 1.90925 A2 1.97362 -0.00092 0.00012 -0.03872 -0.03827 1.93535 A3 1.90529 0.00258 0.00516 0.01863 0.02256 1.92784 A4 1.86412 0.00042 -0.00299 -0.00347 -0.00651 1.85760 A5 1.85988 0.00054 -0.00298 0.01246 0.00813 1.86801 A6 1.96184 -0.00136 0.00255 -0.00334 0.00080 1.96264 A7 1.89224 -0.00085 0.00096 0.01861 0.01925 1.91150 A8 1.97417 -0.00074 -0.00252 -0.03655 -0.03877 1.93540 A9 1.90933 0.00191 0.00122 0.00917 0.00947 1.91880 A10 1.86232 0.00032 -0.00217 -0.00703 -0.00914 1.85317 A11 1.85543 0.00091 -0.00457 0.02467 0.01870 1.87414 A12 1.96459 -0.00151 0.00665 -0.00431 0.00355 1.96815 A13 2.07697 0.00021 -0.01011 0.02844 0.02132 2.09829 A14 2.11144 -0.00339 0.01689 -0.03905 -0.03156 2.07988 A15 2.08851 0.00327 -0.00968 0.02071 0.01415 2.10266 A16 2.07080 0.00171 -0.01700 0.03756 0.02403 2.09483 A17 2.10991 -0.00432 0.01660 -0.03399 -0.02712 2.08279 A18 2.09539 0.00276 -0.00266 0.00646 0.00731 2.10270 A19 2.12872 -0.00213 0.00866 -0.04704 -0.03364 2.09508 A20 2.08954 0.00109 0.01012 0.02265 0.01843 2.10797 A21 2.06454 0.00101 -0.01672 0.02596 0.01373 2.07827 A22 2.08560 0.00317 0.00034 0.04158 0.02889 2.11449 A23 2.10746 -0.00045 -0.00226 -0.02576 -0.02246 2.08500 A24 2.08987 -0.00275 0.00408 -0.01584 -0.00624 2.08363 D1 -3.10958 0.00128 -0.00560 0.08073 0.07515 -3.03444 D2 -1.04783 0.00068 -0.00920 0.06217 0.05291 -0.99492 D3 1.15718 -0.00036 -0.00135 0.03626 0.03629 1.19347 D4 -1.04472 0.00040 -0.01089 0.06460 0.05382 -0.99090 D5 1.01704 -0.00020 -0.01449 0.04604 0.03158 1.04862 D6 -3.06114 -0.00125 -0.00664 0.02013 0.01497 -3.04618 D7 1.15309 -0.00006 -0.00353 0.04613 0.04385 1.19694 D8 -3.06834 -0.00066 -0.00713 0.02757 0.02162 -3.04673 D9 -0.86333 -0.00170 0.00072 0.00166 0.00500 -0.85833 D10 -2.54657 -0.00150 -0.09193 0.05934 -0.03323 -2.57980 D11 0.72263 -0.00311 -0.04888 -0.03108 -0.07999 0.64264 D12 1.69433 -0.00162 -0.09012 0.02216 -0.06797 1.62636 D13 -1.31965 -0.00322 -0.04706 -0.06826 -0.11473 -1.43438 D14 -0.34199 -0.00173 -0.08606 0.02055 -0.06551 -0.40750 D15 2.92721 -0.00333 -0.04300 -0.06987 -0.11227 2.81494 D16 -2.57152 -0.00118 -0.09439 0.05791 -0.03749 -2.60901 D17 0.69054 -0.00236 -0.04428 -0.04032 -0.08457 0.60597 D18 1.67186 -0.00165 -0.09366 0.01800 -0.07599 1.59587 D19 -1.34926 -0.00283 -0.04355 -0.08023 -0.12307 -1.47234 D20 -0.36105 -0.00179 -0.09184 0.01374 -0.07840 -0.43945 D21 2.90101 -0.00297 -0.04174 -0.08449 -0.12548 2.77553 D22 -0.24227 0.00498 0.13025 0.05815 0.18663 -0.05564 D23 2.87495 0.00347 0.16881 0.05712 0.22376 3.09872 D24 3.02058 0.00401 0.18069 -0.04121 0.13894 -3.12366 D25 -0.14538 0.00250 0.21924 -0.04224 0.17608 0.03070 D26 2.83528 0.00480 0.16986 0.11666 0.28407 3.11935 D27 -0.27609 0.00592 0.13514 0.05403 0.18774 -0.08835 D28 -0.17692 0.00326 0.21382 0.02278 0.23590 0.05897 D29 2.99490 0.00438 0.17910 -0.03985 0.13957 3.13447 D30 0.00649 -0.00602 -0.18102 -0.06034 -0.24237 -0.23588 D31 -3.11099 -0.00456 -0.21880 -0.05917 -0.27925 2.89295 D32 -3.10598 -0.00489 -0.21597 -0.11941 -0.33697 2.84024 D33 0.05973 -0.00342 -0.25374 -0.11824 -0.37384 -0.31412 Item Value Threshold Converged? Maximum Force 0.010815 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.376158 0.001800 NO RMS Displacement 0.094728 0.001200 NO Predicted change in Energy=-9.479895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768206 -0.655357 -0.035301 2 6 0 2.299935 -0.684836 0.022546 3 1 0 2.624959 -1.222788 0.931965 4 1 0 2.712138 -1.242176 -0.825441 5 1 0 0.445944 -0.216479 -0.996050 6 1 0 0.356893 -1.669354 -0.004588 7 6 0 2.837905 0.719909 0.114023 8 1 0 3.806590 0.963638 -0.313938 9 6 0 0.214936 0.225502 1.061503 10 1 0 -0.743614 -0.009548 1.516101 11 6 0 0.873743 1.348788 1.400232 12 1 0 0.474880 2.001986 2.173778 13 6 0 2.133748 1.658678 0.815201 14 1 0 2.537185 2.663150 0.918182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533104 0.000000 3 H 2.169128 1.105475 0.000000 4 H 2.178888 1.095273 1.759673 0.000000 5 H 1.104312 2.166605 3.078637 2.493351 0.000000 6 H 1.094675 2.178400 2.494129 2.530506 1.761185 7 C 2.489439 1.507013 2.118595 2.179034 2.798314 8 H 3.454064 2.258473 2.780105 2.514971 3.626554 9 C 1.511621 2.501073 2.814700 3.456972 2.117128 10 H 2.260423 3.456864 3.627734 4.352518 2.787251 11 C 2.467486 2.840364 3.146274 3.878971 2.894000 12 H 3.468074 3.895848 4.069902 4.952295 3.869138 13 C 2.818300 2.479511 2.925366 3.382484 3.105725 14 H 3.879549 3.473825 3.886953 4.280467 4.041019 6 7 8 9 10 6 H 0.000000 7 C 3.446458 0.000000 8 H 4.350719 1.086694 0.000000 9 C 2.178802 2.832336 3.916205 0.000000 10 H 2.505707 3.914742 5.000049 1.086612 0.000000 11 C 3.368952 2.430588 3.418817 1.345562 2.115265 12 H 4.270590 3.386768 4.285696 2.112019 2.442035 13 C 3.860708 1.367032 2.134581 2.407592 3.399036 14 H 4.937182 2.124450 2.453130 3.369794 4.273694 11 12 13 14 11 C 0.000000 12 H 1.088178 0.000000 13 C 1.423343 2.171505 0.000000 14 H 2.174157 2.503350 1.087350 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020878 -0.925744 -0.284219 2 6 0 1.309850 0.470642 0.278818 3 1 0 1.368006 0.419521 1.381578 4 1 0 2.285044 0.834912 -0.061663 5 1 0 1.072571 -0.894401 -1.386875 6 1 0 1.781296 -1.642813 0.041187 7 6 0 0.182890 1.408565 -0.069537 8 1 0 0.378184 2.467337 -0.217073 9 6 0 -0.379143 -1.363359 0.081061 10 1 0 -0.593211 -2.415094 0.250633 11 6 0 -1.370128 -0.453367 0.101060 12 1 0 -2.386111 -0.759598 0.342163 13 6 0 -1.095817 0.926996 -0.111677 14 1 0 -1.916963 1.607729 -0.322986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1619005 5.0480582 2.7318591 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7067690971 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.49D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992318 0.000410 -0.000312 0.123715 Ang= 14.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.428375612 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.001574085 0.000353437 -0.000644250 2 6 0.000051752 -0.001045417 0.001903469 3 1 -0.001014513 -0.001460946 -0.001249688 4 1 0.000090008 0.001900626 -0.000735045 5 1 0.001106287 -0.002035049 -0.001009080 6 1 -0.000312837 0.000220281 0.001633272 7 6 -0.009200401 0.016045234 0.009975411 8 1 0.000217815 -0.000665442 0.000572652 9 6 -0.002689920 -0.000181086 0.000165277 10 1 -0.000460948 -0.000661276 -0.001058861 11 6 -0.019527553 -0.008871727 0.016886404 12 1 -0.000970710 0.001181742 -0.001819410 13 6 0.033880508 -0.004688058 -0.025600886 14 1 0.000404595 -0.000092321 0.000980736 ------------------------------------------------------------------- Cartesian Forces: Max 0.033880508 RMS 0.008528034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027637899 RMS 0.004188032 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.46D-03 DEPred=-9.48D-03 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 2.4000D+00 2.7701D+00 Trust test= 6.81D-01 RLast= 9.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00216 0.01050 0.01247 0.01618 Eigenvalues --- 0.01953 0.02222 0.03248 0.03772 0.04420 Eigenvalues --- 0.05245 0.06233 0.06462 0.07104 0.07663 Eigenvalues --- 0.08227 0.08940 0.09400 0.10404 0.11524 Eigenvalues --- 0.12153 0.18612 0.21901 0.23422 0.25317 Eigenvalues --- 0.27216 0.28193 0.28271 0.28521 0.29224 Eigenvalues --- 0.33864 0.38774 0.39057 0.39368 0.39596 Eigenvalues --- 0.53847 RFO step: Lambda=-7.08446261D-03 EMin= 4.29491912D-04 Quartic linear search produced a step of -0.19186. Iteration 1 RMS(Cart)= 0.06140354 RMS(Int)= 0.00247242 Iteration 2 RMS(Cart)= 0.00269294 RMS(Int)= 0.00111637 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00111637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 0.00118 -0.00091 0.00884 0.00671 2.90386 R2 2.08685 -0.00025 -0.00072 -0.00388 -0.00459 2.08226 R3 2.06864 -0.00004 -0.00078 -0.00012 -0.00090 2.06773 R4 2.85655 -0.00005 0.00082 -0.00034 -0.00028 2.85627 R5 2.08905 -0.00062 -0.00095 -0.00660 -0.00756 2.08149 R6 2.06977 -0.00036 -0.00109 -0.00140 -0.00249 2.06727 R7 2.84784 0.00382 0.00451 0.00998 0.01369 2.86153 R8 2.05355 -0.00018 0.00115 0.00263 0.00378 2.05733 R9 2.58332 -0.01972 -0.01033 -0.09578 -0.10537 2.47794 R10 2.05340 0.00011 0.00107 0.00149 0.00256 2.05596 R11 2.54274 0.00136 -0.00380 -0.00724 -0.01026 2.53249 R12 2.05636 -0.00023 0.00056 -0.00342 -0.00285 2.05351 R13 2.68973 0.02764 0.02065 0.12797 0.15009 2.83982 R14 2.05479 0.00016 0.00128 -0.00328 -0.00200 2.05279 A1 1.90925 -0.00188 -0.00292 -0.01786 -0.02028 1.88897 A2 1.93535 0.00117 0.00734 -0.02809 -0.02149 1.91386 A3 1.92784 0.00012 -0.00433 0.04660 0.04156 1.96941 A4 1.85760 0.00001 0.00125 -0.00882 -0.00810 1.84951 A5 1.86801 0.00186 -0.00156 0.00614 0.00403 1.87204 A6 1.96264 -0.00132 -0.00015 0.00021 0.00148 1.96412 A7 1.91150 -0.00157 -0.00369 -0.01197 -0.01546 1.89604 A8 1.93540 -0.00065 0.00744 -0.03318 -0.02619 1.90921 A9 1.91880 0.00320 -0.00182 0.06065 0.05838 1.97718 A10 1.85317 0.00058 0.00175 -0.00502 -0.00376 1.84942 A11 1.87414 0.00070 -0.00359 0.00079 -0.00366 1.87048 A12 1.96815 -0.00235 -0.00068 -0.01317 -0.01236 1.95579 A13 2.09829 -0.00132 -0.00409 -0.02383 -0.02806 2.07024 A14 2.07988 0.00175 0.00606 -0.03791 -0.03265 2.04722 A15 2.10266 -0.00043 -0.00271 0.05884 0.05575 2.15841 A16 2.09483 -0.00022 -0.00461 -0.00321 -0.00779 2.08704 A17 2.08279 -0.00208 0.00520 -0.05032 -0.04568 2.03711 A18 2.10270 0.00232 -0.00140 0.05144 0.04990 2.15260 A19 2.09508 0.00078 0.00645 0.01095 0.01445 2.10954 A20 2.10797 -0.00124 -0.00354 0.02863 0.02497 2.13294 A21 2.07827 0.00055 -0.00263 -0.03363 -0.03898 2.03929 A22 2.11449 -0.00166 -0.00554 0.01941 0.01533 2.12982 A23 2.08500 0.00101 0.00431 0.03925 0.04218 2.12717 A24 2.08363 0.00067 0.00120 -0.05815 -0.05816 2.02547 D1 -3.03444 0.00169 -0.01442 0.11329 0.09851 -2.93592 D2 -0.99492 0.00107 -0.01015 0.08029 0.07028 -0.92464 D3 1.19347 -0.00011 -0.00696 0.08358 0.07744 1.27091 D4 -0.99090 0.00125 -0.01033 0.07505 0.06498 -0.92592 D5 1.04862 0.00062 -0.00606 0.04205 0.03675 1.08537 D6 -3.04618 -0.00055 -0.00287 0.04534 0.04391 -3.00227 D7 1.19694 0.00049 -0.00841 0.08901 0.08151 1.27845 D8 -3.04673 -0.00014 -0.00415 0.05601 0.05328 -2.99345 D9 -0.85833 -0.00132 -0.00096 0.05930 0.06044 -0.79789 D10 -2.57980 -0.00121 0.00638 -0.15499 -0.14820 -2.72800 D11 0.64264 -0.00156 0.01535 -0.12792 -0.11149 0.53115 D12 1.62636 -0.00012 0.01304 -0.16312 -0.14983 1.47653 D13 -1.43438 -0.00048 0.02201 -0.13604 -0.11312 -1.54750 D14 -0.40750 -0.00056 0.01257 -0.15631 -0.14330 -0.55079 D15 2.81494 -0.00091 0.02154 -0.12923 -0.10658 2.70836 D16 -2.60901 0.00008 0.00719 -0.11417 -0.10644 -2.71545 D17 0.60597 0.00014 0.01623 -0.07174 -0.05493 0.55104 D18 1.59587 -0.00023 0.01458 -0.13420 -0.11914 1.47673 D19 -1.47234 -0.00017 0.02361 -0.09178 -0.06763 -1.53997 D20 -0.43945 -0.00005 0.01504 -0.12120 -0.10554 -0.54499 D21 2.77553 0.00001 0.02407 -0.07877 -0.05403 2.72149 D22 -0.05564 0.00104 -0.03581 0.06629 0.02934 -0.02631 D23 3.09872 -0.00014 -0.04293 0.02015 -0.02599 3.07272 D24 -3.12366 0.00113 -0.02666 0.11240 0.08754 -3.03612 D25 0.03070 -0.00004 -0.03378 0.06626 0.03220 0.06290 D26 3.11935 -0.00093 -0.05450 0.00934 -0.04793 3.07141 D27 -0.08835 0.00067 -0.03602 0.11373 0.07728 -0.01107 D28 0.05897 -0.00116 -0.04526 0.03915 -0.00675 0.05222 D29 3.13447 0.00044 -0.02678 0.14354 0.11846 -3.03026 D30 -0.23588 -0.00113 0.04650 -0.08544 -0.03948 -0.27537 D31 2.89295 0.00004 0.05358 -0.03863 0.01351 2.90646 D32 2.84024 0.00046 0.06465 0.01960 0.08285 2.92309 D33 -0.31412 0.00164 0.07172 0.06641 0.13584 -0.17827 Item Value Threshold Converged? Maximum Force 0.027638 0.000450 NO RMS Force 0.004188 0.000300 NO Maximum Displacement 0.180743 0.001800 NO RMS Displacement 0.061038 0.001200 NO Predicted change in Energy=-5.206655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759201 -0.664452 0.008935 2 6 0 2.295651 -0.640174 0.002463 3 1 0 2.660298 -1.207909 0.873072 4 1 0 2.663584 -1.172612 -0.879507 5 1 0 0.404371 -0.285727 -0.963078 6 1 0 0.407712 -1.698510 0.075597 7 6 0 2.872680 0.756019 0.105680 8 1 0 3.873801 0.936447 -0.282206 9 6 0 0.162990 0.220210 1.079659 10 1 0 -0.839259 0.014539 1.449609 11 6 0 0.864647 1.309896 1.420572 12 1 0 0.469174 2.026610 2.135254 13 6 0 2.187286 1.641002 0.788667 14 1 0 2.561312 2.645774 0.963496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536655 0.000000 3 H 2.157834 1.101476 0.000000 4 H 2.161996 1.093954 1.752936 0.000000 5 H 1.101883 2.152868 3.051405 2.428496 0.000000 6 H 1.094196 2.165580 2.439426 2.505544 1.753514 7 C 2.548312 1.514256 2.119200 2.175760 2.884446 8 H 3.514025 2.248850 2.721308 2.503902 3.740888 9 C 1.511472 2.539459 2.884224 3.468610 2.118257 10 H 2.256467 3.514334 3.751489 4.370814 2.730903 11 C 2.429380 2.803850 3.140614 3.832673 2.905108 12 H 3.441972 3.872539 4.105636 4.913171 3.866622 13 C 2.821795 2.415289 2.889144 3.305463 3.155896 14 H 3.887979 3.433892 3.856014 4.241131 4.117982 6 7 8 9 10 6 H 0.000000 7 C 3.478748 0.000000 8 H 4.368615 1.088693 0.000000 9 C 2.179339 2.928847 4.017187 0.000000 10 H 2.525347 4.016769 5.105099 1.087965 0.000000 11 C 3.326898 2.463314 3.477632 1.340133 2.140581 12 H 4.257051 3.392701 4.315560 2.114500 2.496105 13 C 3.850674 1.311271 2.118372 2.490200 3.498886 14 H 4.929418 2.098564 2.489217 3.413033 4.327076 11 12 13 14 11 C 0.000000 12 H 1.086669 0.000000 13 C 1.502767 2.216732 0.000000 14 H 2.207297 2.476575 1.086291 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866033 -1.077940 -0.245035 2 6 0 0.579874 -1.241311 0.248901 3 1 0 0.567586 -1.345539 1.345366 4 1 0 0.992112 -2.177948 -0.137759 5 1 0 -0.870250 -1.187795 -1.341419 6 1 0 -1.481725 -1.895587 0.141801 7 6 0 1.461624 -0.054306 -0.077457 8 1 0 2.537132 -0.207587 -0.148446 9 6 0 -1.443996 0.282295 0.071615 10 1 0 -2.522959 0.405109 0.138122 11 6 0 -0.581848 1.307214 0.118516 12 1 0 -0.932215 2.323714 0.276058 13 6 0 0.891468 1.125907 -0.115527 14 1 0 1.463779 2.034479 -0.279799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2448588 4.8910681 2.6869851 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9744636592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.33D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733492 0.001859 -0.000012 0.679696 Ang= 85.64 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.427170149 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.002162100 0.000323017 -0.005719073 2 6 0.002971383 -0.005051290 0.002102164 3 1 0.000930108 -0.001916869 0.000149545 4 1 0.000727430 0.000561237 -0.001237234 5 1 -0.001441363 -0.001253901 -0.001590671 6 1 -0.000547684 -0.000501530 0.001474347 7 6 0.009746029 -0.030526572 -0.014475746 8 1 -0.002438031 0.002478258 -0.000817539 9 6 0.010032565 -0.001006915 -0.007046373 10 1 0.002254962 0.000671891 0.002211411 11 6 0.009477988 0.009789519 -0.003049325 12 1 -0.000064346 0.000491882 0.000460114 13 6 -0.030608680 0.025084772 0.027583970 14 1 0.001121738 0.000856502 -0.000045590 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608680 RMS 0.009792398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036060383 RMS 0.005629484 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.21D-03 DEPred=-5.21D-03 R=-2.32D-01 Trust test=-2.32D-01 RLast= 5.55D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56709. Iteration 1 RMS(Cart)= 0.03438044 RMS(Int)= 0.00078571 Iteration 2 RMS(Cart)= 0.00087784 RMS(Int)= 0.00031309 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90386 -0.00046 -0.00381 0.00000 -0.00355 2.90031 R2 2.08226 0.00144 0.00260 0.00000 0.00260 2.08486 R3 2.06773 0.00074 0.00051 0.00000 0.00051 2.06824 R4 2.85627 0.00290 0.00016 0.00000 0.00033 2.85660 R5 2.08149 0.00141 0.00429 0.00000 0.00429 2.08577 R6 2.06727 0.00097 0.00141 0.00000 0.00141 2.06869 R7 2.86153 -0.00055 -0.00776 0.00000 -0.00759 2.85394 R8 2.05733 -0.00154 -0.00214 0.00000 -0.00214 2.05519 R9 2.47794 0.03606 0.05976 0.00000 0.05959 2.53754 R10 2.05596 -0.00145 -0.00145 0.00000 -0.00145 2.05451 R11 2.53249 0.00312 0.00582 0.00000 0.00565 2.53814 R12 2.05351 0.00065 0.00162 0.00000 0.00162 2.05512 R13 2.83982 -0.01945 -0.08511 0.00000 -0.08544 2.75438 R14 2.05279 0.00117 0.00114 0.00000 0.00114 2.05393 A1 1.88897 0.00343 0.01150 0.00000 0.01140 1.90037 A2 1.91386 -0.00086 0.01219 0.00000 0.01241 1.92627 A3 1.96941 -0.00275 -0.02357 0.00000 -0.02345 1.94596 A4 1.84951 -0.00069 0.00459 0.00000 0.00471 1.85421 A5 1.87204 -0.00044 -0.00229 0.00000 -0.00203 1.87001 A6 1.96412 0.00158 -0.00084 0.00000 -0.00125 1.96287 A7 1.89604 0.00290 0.00877 0.00000 0.00869 1.90473 A8 1.90921 0.00123 0.01485 0.00000 0.01501 1.92423 A9 1.97718 -0.00620 -0.03311 0.00000 -0.03301 1.94418 A10 1.84942 -0.00106 0.00213 0.00000 0.00224 1.85166 A11 1.87048 0.00070 0.00208 0.00000 0.00239 1.87287 A12 1.95579 0.00279 0.00701 0.00000 0.00657 1.96236 A13 2.07024 -0.00072 0.01591 0.00000 0.01586 2.08609 A14 2.04722 0.00606 0.01852 0.00000 0.01896 2.06618 A15 2.15841 -0.00530 -0.03161 0.00000 -0.03162 2.12679 A16 2.08704 -0.00402 0.00442 0.00000 0.00431 2.09135 A17 2.03711 0.01241 0.02590 0.00000 0.02631 2.06342 A18 2.15260 -0.00837 -0.02830 0.00000 -0.02838 2.12422 A19 2.10954 0.00265 -0.00820 0.00000 -0.00756 2.10197 A20 2.13294 -0.00493 -0.01416 0.00000 -0.01383 2.11911 A21 2.03929 0.00227 0.02211 0.00000 0.02275 2.06204 A22 2.12982 -0.00598 -0.00869 0.00000 -0.00880 2.12102 A23 2.12717 0.00220 -0.02392 0.00000 -0.02370 2.10347 A24 2.02547 0.00379 0.03298 0.00000 0.03319 2.05865 D1 -2.93592 0.00075 -0.05587 0.00000 -0.05580 -2.99173 D2 -0.92464 0.00174 -0.03986 0.00000 -0.03991 -0.96454 D3 1.27091 0.00177 -0.04392 0.00000 -0.04420 1.22671 D4 -0.92592 0.00136 -0.03685 0.00000 -0.03692 -0.96284 D5 1.08537 0.00235 -0.02084 0.00000 -0.02103 1.06434 D6 -3.00227 0.00238 -0.02490 0.00000 -0.02532 -3.02759 D7 1.27845 0.00070 -0.04623 0.00000 -0.04654 1.23191 D8 -2.99345 0.00169 -0.03022 0.00000 -0.03064 -3.02409 D9 -0.79789 0.00172 -0.03428 0.00000 -0.03494 -0.83283 D10 -2.72800 0.00312 0.08405 0.00000 0.08398 -2.64402 D11 0.53115 0.00354 0.06323 0.00000 0.06293 0.59408 D12 1.47653 0.00080 0.08497 0.00000 0.08492 1.56145 D13 -1.54750 0.00121 0.06415 0.00000 0.06387 -1.48363 D14 -0.55079 0.00104 0.08126 0.00000 0.08115 -0.46965 D15 2.70836 0.00146 0.06044 0.00000 0.06010 2.76846 D16 -2.71545 0.00147 0.06036 0.00000 0.06022 -2.65522 D17 0.55104 0.00151 0.03115 0.00000 0.03093 0.58197 D18 1.47673 0.00113 0.06756 0.00000 0.06745 1.54417 D19 -1.53997 0.00117 0.03835 0.00000 0.03815 -1.50182 D20 -0.54499 0.00048 0.05985 0.00000 0.05969 -0.48530 D21 2.72149 0.00052 0.03064 0.00000 0.03040 2.75189 D22 -0.02631 -0.00060 -0.01664 0.00000 -0.01631 -0.04261 D23 3.07272 -0.00016 0.01474 0.00000 0.01566 3.08838 D24 -3.03612 -0.00097 -0.04964 0.00000 -0.05014 -3.08626 D25 0.06290 -0.00053 -0.01826 0.00000 -0.01817 0.04473 D26 3.07141 0.00010 0.02718 0.00000 0.02803 3.09945 D27 -0.01107 0.00024 -0.04383 0.00000 -0.04366 -0.05473 D28 0.05222 0.00014 0.00383 0.00000 0.00406 0.05628 D29 -3.03026 0.00027 -0.06718 0.00000 -0.06763 -3.09789 D30 -0.27537 0.00022 0.02239 0.00000 0.02265 -0.25272 D31 2.90646 -0.00017 -0.00766 0.00000 -0.00725 2.89921 D32 2.92309 0.00032 -0.04699 0.00000 -0.04651 2.87657 D33 -0.17827 -0.00007 -0.07704 0.00000 -0.07641 -0.25468 Item Value Threshold Converged? Maximum Force 0.036060 0.000450 NO RMS Force 0.005629 0.000300 NO Maximum Displacement 0.100315 0.001800 NO RMS Displacement 0.034520 0.001200 NO Predicted change in Energy=-1.709189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763976 -0.659671 -0.016261 2 6 0 2.298451 -0.665772 0.013591 3 1 0 2.640726 -1.216943 0.906513 4 1 0 2.692041 -1.212057 -0.849560 5 1 0 0.427286 -0.246540 -0.982255 6 1 0 0.378017 -1.682770 0.030254 7 6 0 2.853126 0.735567 0.110597 8 1 0 3.836613 0.952298 -0.299971 9 6 0 0.192355 0.223232 1.069470 10 1 0 -0.786174 0.000963 1.487890 11 6 0 0.869988 1.332090 1.408927 12 1 0 0.472173 2.013290 2.157539 13 6 0 2.157080 1.651027 0.803837 14 1 0 2.547792 2.656399 0.937642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534777 0.000000 3 H 2.164314 1.103744 0.000000 4 H 2.171855 1.094702 1.756830 0.000000 5 H 1.103260 2.160723 3.067319 2.465553 0.000000 6 H 1.094467 2.173161 2.470764 2.519990 1.757942 7 C 2.515418 1.510241 2.119173 2.177405 2.836117 8 H 3.481384 2.254422 2.755242 2.509288 3.677803 9 C 1.511648 2.518104 2.845203 3.462826 2.117889 10 H 2.258733 3.483246 3.683061 4.362692 2.763215 11 C 2.451430 2.824699 3.144122 3.859188 2.899277 12 H 3.457640 3.887053 4.086820 4.936935 3.868741 13 C 2.820039 2.451944 2.910276 3.349202 3.127790 14 H 3.884360 3.457291 3.874582 4.263784 4.075488 6 7 8 9 10 6 H 0.000000 7 C 3.461354 0.000000 8 H 4.360564 1.087560 0.000000 9 C 2.178826 2.874305 3.960748 0.000000 10 H 2.512967 3.959935 5.046945 1.087197 0.000000 11 C 3.351441 2.444246 3.444625 1.343124 2.126266 12 H 4.265568 3.389909 4.299363 2.113410 2.466035 13 C 3.857161 1.342806 2.127780 2.443216 3.442874 14 H 4.935551 2.113487 2.469151 3.389065 4.297609 11 12 13 14 11 C 0.000000 12 H 1.087525 0.000000 13 C 1.457553 2.191496 0.000000 14 H 2.188819 2.491974 1.086891 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246606 -1.358386 -0.267217 2 6 0 1.096797 -0.842050 0.265894 3 1 0 1.106422 -0.927874 1.366254 4 1 0 1.915359 -1.473073 -0.094852 5 1 0 -0.195440 -1.416541 -1.367755 6 1 0 -0.429520 -2.378362 0.084990 7 6 0 1.300359 0.615559 -0.072876 8 1 0 2.310005 1.003263 -0.187277 9 6 0 -1.377952 -0.416807 0.077116 10 1 0 -2.385671 -0.805227 0.202132 11 6 0 -1.120377 0.901016 0.108467 12 1 0 -1.916313 1.613166 0.313503 13 6 0 0.224304 1.417800 -0.113404 14 1 0 0.336007 2.481848 -0.304867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1371137 5.0355639 2.7117868 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3537198250 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.875978 0.000818 0.000188 0.482349 Ang= 57.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970375 -0.000895 0.000489 -0.241600 Ang= -27.96 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430130446 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001685342 0.000486325 -0.002799276 2 6 0.001202546 -0.002632841 0.002109383 3 1 -0.000171376 -0.001639033 -0.000641577 4 1 0.000331193 0.001296738 -0.000923989 5 1 -0.000008159 -0.001668325 -0.001251492 6 1 -0.000373894 -0.000082134 0.001528297 7 6 -0.002362039 -0.002713277 0.000664842 8 1 -0.000983517 0.000657072 0.000043029 9 6 0.003014678 -0.000467447 -0.002992163 10 1 0.000778106 -0.000010376 0.000310632 11 6 -0.004880909 -0.000339640 0.007274631 12 1 -0.000528150 0.000801760 -0.000882360 13 6 0.004958706 0.006054857 -0.002952779 14 1 0.000708157 0.000256319 0.000512823 ------------------------------------------------------------------- Cartesian Forces: Max 0.007274631 RMS 0.002285820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947065 RMS 0.001341368 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00234 0.01053 0.01254 0.01611 Eigenvalues --- 0.01953 0.02589 0.03230 0.03757 0.04424 Eigenvalues --- 0.05337 0.06415 0.06564 0.07270 0.07717 Eigenvalues --- 0.08317 0.08974 0.09406 0.10384 0.11497 Eigenvalues --- 0.12349 0.18617 0.22127 0.23771 0.26895 Eigenvalues --- 0.27839 0.28187 0.28298 0.29101 0.30580 Eigenvalues --- 0.38258 0.39027 0.39345 0.39547 0.41123 Eigenvalues --- 0.53629 RFO step: Lambda=-1.92911659D-03 EMin= 6.56580884D-04 Quartic linear search produced a step of -0.00057. Iteration 1 RMS(Cart)= 0.03034789 RMS(Int)= 0.00079523 Iteration 2 RMS(Cart)= 0.00092234 RMS(Int)= 0.00033522 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00033522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90031 0.00010 0.00000 -0.00146 -0.00129 2.89902 R2 2.08486 0.00047 0.00000 0.00129 0.00129 2.08615 R3 2.06824 0.00027 0.00000 0.00161 0.00161 2.06986 R4 2.85660 0.00088 0.00000 -0.00074 -0.00094 2.85566 R5 2.08577 0.00025 0.00000 0.00112 0.00112 2.08690 R6 2.06869 0.00020 0.00000 0.00141 0.00141 2.07010 R7 2.85394 0.00162 0.00000 0.00166 0.00138 2.85533 R8 2.05519 -0.00077 0.00000 -0.00165 -0.00166 2.05353 R9 2.53754 0.00217 0.00003 -0.00948 -0.00947 2.52807 R10 2.05451 -0.00058 0.00000 -0.00007 -0.00008 2.05443 R11 2.53814 0.00203 0.00000 0.00631 0.00639 2.54453 R12 2.05512 0.00009 0.00000 -0.00294 -0.00294 2.05219 R13 2.75438 0.00495 -0.00004 0.04767 0.04788 2.80226 R14 2.05393 0.00055 0.00000 0.00003 0.00003 2.05395 A1 1.90037 0.00058 0.00001 0.00266 0.00303 1.90340 A2 1.92627 0.00028 0.00001 0.01804 0.01707 1.94334 A3 1.94596 -0.00147 -0.00001 -0.02297 -0.02298 1.92297 A4 1.85421 -0.00035 0.00000 0.00426 0.00441 1.85862 A5 1.87001 0.00084 0.00000 0.03288 0.03267 1.90268 A6 1.96287 0.00022 0.00000 -0.03204 -0.03167 1.93120 A7 1.90473 0.00048 0.00000 0.00840 0.00889 1.91362 A8 1.92423 0.00012 0.00001 0.01862 0.01760 1.94183 A9 1.94418 -0.00109 -0.00001 -0.03420 -0.03431 1.90987 A10 1.85166 -0.00018 0.00000 0.00403 0.00400 1.85566 A11 1.87287 0.00063 0.00000 0.02914 0.02899 1.90186 A12 1.96236 0.00013 0.00000 -0.02279 -0.02242 1.93994 A13 2.08609 -0.00107 0.00001 -0.01778 -0.01752 2.06857 A14 2.06618 0.00366 0.00001 0.05772 0.05725 2.12344 A15 2.12679 -0.00259 -0.00001 -0.03903 -0.03889 2.08789 A16 2.09135 -0.00171 0.00000 -0.02840 -0.02825 2.06310 A17 2.06342 0.00391 0.00001 0.05899 0.05868 2.12210 A18 2.12422 -0.00220 -0.00001 -0.02938 -0.02932 2.09490 A19 2.10197 0.00145 0.00000 0.01726 0.01709 2.11906 A20 2.11911 -0.00260 -0.00001 -0.05553 -0.05544 2.06367 A21 2.06204 0.00116 0.00001 0.03852 0.03835 2.10040 A22 2.12102 -0.00306 0.00000 -0.02651 -0.02646 2.09456 A23 2.10347 0.00128 -0.00001 0.00829 0.00824 2.11171 A24 2.05865 0.00177 0.00001 0.01816 0.01812 2.07678 D1 -2.99173 0.00122 -0.00002 0.04174 0.04174 -2.94999 D2 -0.96454 0.00135 -0.00002 0.06205 0.06226 -0.90229 D3 1.22671 0.00080 -0.00002 0.02121 0.02147 1.24818 D4 -0.96284 0.00129 -0.00002 0.05862 0.05876 -0.90409 D5 1.06434 0.00142 -0.00001 0.07893 0.07928 1.14362 D6 -3.02759 0.00087 -0.00001 0.03809 0.03849 -2.98910 D7 1.23191 0.00070 -0.00002 0.01335 0.01357 1.24548 D8 -3.02409 0.00083 -0.00001 0.03367 0.03409 -2.99000 D9 -0.83283 0.00028 -0.00001 -0.00718 -0.00669 -0.83953 D10 -2.64402 0.00067 0.00004 0.04516 0.04523 -2.59879 D11 0.59408 0.00078 0.00003 0.03277 0.03295 0.62703 D12 1.56145 0.00028 0.00004 0.03460 0.03479 1.59624 D13 -1.48363 0.00039 0.00003 0.02221 0.02251 -1.46112 D14 -0.46965 0.00007 0.00004 0.02683 0.02750 -0.44215 D15 2.76846 0.00019 0.00003 0.01443 0.01522 2.78368 D16 -2.65522 0.00073 0.00003 0.01633 0.01642 -2.63880 D17 0.58197 0.00088 0.00001 0.00806 0.00820 0.59017 D18 1.54417 0.00038 0.00003 0.00765 0.00797 1.55214 D19 -1.50182 0.00053 0.00002 -0.00062 -0.00025 -1.50207 D20 -0.48530 0.00015 0.00003 -0.00257 -0.00191 -0.48721 D21 2.75189 0.00030 0.00001 -0.01084 -0.01013 2.74176 D22 -0.04261 0.00028 -0.00001 0.02128 0.02157 -0.02104 D23 3.08838 -0.00030 0.00001 0.01395 0.01413 3.10251 D24 -3.08626 0.00034 -0.00002 0.01142 0.01195 -3.07431 D25 0.04473 -0.00024 -0.00001 0.00408 0.00451 0.04924 D26 3.09945 -0.00064 0.00001 -0.02667 -0.02639 3.07305 D27 -0.05473 0.00033 -0.00002 -0.00217 -0.00195 -0.05668 D28 0.05628 -0.00057 0.00000 -0.03950 -0.03908 0.01720 D29 -3.09789 0.00041 -0.00003 -0.01500 -0.01464 -3.11253 D30 -0.25272 -0.00069 0.00001 -0.02598 -0.02593 -0.27865 D31 2.89921 -0.00013 0.00000 -0.01877 -0.01859 2.88062 D32 2.87657 0.00026 -0.00002 -0.00215 -0.00190 2.87467 D33 -0.25468 0.00083 -0.00003 0.00505 0.00544 -0.24924 Item Value Threshold Converged? Maximum Force 0.004947 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.084956 0.001800 NO RMS Displacement 0.030277 0.001200 NO Predicted change in Energy=-1.016054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766375 -0.657935 -0.033983 2 6 0 2.299316 -0.686700 0.018064 3 1 0 2.630051 -1.261900 0.900856 4 1 0 2.716904 -1.197583 -0.856365 5 1 0 0.446372 -0.257913 -1.011876 6 1 0 0.345890 -1.666468 0.042064 7 6 0 2.825062 0.725665 0.126951 8 1 0 3.805549 0.947583 -0.285698 9 6 0 0.224152 0.229571 1.062332 10 1 0 -0.743063 -0.017934 1.492621 11 6 0 0.861450 1.354227 1.439263 12 1 0 0.437875 2.022660 2.182979 13 6 0 2.160887 1.672335 0.799549 14 1 0 2.566630 2.675506 0.901455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534094 0.000000 3 H 2.170711 1.104338 0.000000 4 H 2.184513 1.095449 1.760541 0.000000 5 H 1.103945 2.162877 3.071643 2.462211 0.000000 6 H 1.095322 2.185497 2.473578 2.578515 1.762077 7 C 2.485647 1.510973 2.141816 2.162751 2.814698 8 H 3.446394 2.243188 2.769752 2.472356 3.642064 9 C 1.511152 2.497269 2.835298 3.454270 2.142280 10 H 2.240206 3.446394 3.643561 4.345190 2.782957 11 C 2.495654 2.872742 3.203428 3.901840 2.963000 12 H 3.494055 3.936045 4.151844 4.980115 3.925326 13 C 2.840703 2.488961 2.973233 3.359707 3.153836 14 H 3.902280 3.486583 3.937917 4.255975 4.094054 6 7 8 9 10 6 H 0.000000 7 C 3.446129 0.000000 8 H 4.348556 1.086684 0.000000 9 C 2.156556 2.808163 3.893473 0.000000 10 H 2.451040 3.892237 4.978405 1.087158 0.000000 11 C 3.367873 2.443977 3.436360 1.346505 2.111904 12 H 4.266338 3.407068 4.311773 2.125251 2.456671 13 C 3.874997 1.337797 2.099510 2.429313 3.430784 14 H 4.952068 2.113888 2.435153 3.390528 4.307919 11 12 13 14 11 C 0.000000 12 H 1.085970 0.000000 13 C 1.482890 2.237270 0.000000 14 H 2.223208 2.569068 1.086906 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081485 -0.864615 -0.284924 2 6 0 1.285970 0.547571 0.278423 3 1 0 1.390120 0.497632 1.376705 4 1 0 2.211914 0.995357 -0.098568 5 1 0 1.176253 -0.831335 -1.384291 6 1 0 1.854958 -1.552551 0.073146 7 6 0 0.088250 1.403127 -0.062945 8 1 0 0.232021 2.473819 -0.180542 9 6 0 -0.294309 -1.375413 0.075431 10 1 0 -0.422986 -2.444763 0.223234 11 6 0 -1.361691 -0.555776 0.119796 12 1 0 -2.359539 -0.936073 0.317292 13 6 0 -1.146070 0.890895 -0.124362 14 1 0 -2.004552 1.523188 -0.335495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1344802 4.9960531 2.7095219 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9829567427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.52D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.861118 -0.001337 0.000476 -0.508404 Ang= -61.12 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.429826957 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001454576 -0.000993213 0.001638911 2 6 -0.001551809 0.001522245 0.000601455 3 1 -0.000069084 0.000560111 -0.000761896 4 1 -0.000772690 0.000538273 -0.000223097 5 1 -0.000487168 -0.000153821 0.001038225 6 1 0.000899503 -0.000146845 -0.000056745 7 6 0.010069239 -0.002258399 -0.002313199 8 1 0.000414377 -0.000088167 -0.001508543 9 6 -0.007284202 0.004517972 0.002877041 10 1 -0.000565270 -0.000256682 0.000224276 11 6 0.008815560 -0.006047199 -0.010257827 12 1 0.000927525 0.000288317 -0.000002055 13 6 -0.012320132 0.002821923 0.008261843 14 1 0.000469575 -0.000304513 0.000481610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012320132 RMS 0.003965223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007153168 RMS 0.002026784 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 3.03D-04 DEPred=-1.02D-03 R=-2.99D-01 Trust test=-2.99D-01 RLast= 2.32D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57135. Iteration 1 RMS(Cart)= 0.01717786 RMS(Int)= 0.00025596 Iteration 2 RMS(Cart)= 0.00030986 RMS(Int)= 0.00008184 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89902 0.00140 0.00074 0.00000 0.00069 2.89971 R2 2.08615 -0.00083 -0.00074 0.00000 -0.00074 2.08541 R3 2.06986 -0.00021 -0.00092 0.00000 -0.00092 2.06894 R4 2.85566 0.00026 0.00054 0.00000 0.00058 2.85625 R5 2.08690 -0.00092 -0.00064 0.00000 -0.00064 2.08626 R6 2.07010 -0.00037 -0.00081 0.00000 -0.00081 2.06929 R7 2.85533 0.00057 -0.00079 0.00000 -0.00073 2.85460 R8 2.05353 0.00093 0.00095 0.00000 0.00095 2.05448 R9 2.52807 0.00563 0.00541 0.00000 0.00541 2.53348 R10 2.05443 0.00065 0.00004 0.00000 0.00004 2.05447 R11 2.54453 -0.00304 -0.00365 0.00000 -0.00367 2.54086 R12 2.05219 -0.00019 0.00168 0.00000 0.00168 2.05387 R13 2.80226 -0.00715 -0.02736 0.00000 -0.02741 2.77484 R14 2.05395 -0.00006 -0.00002 0.00000 -0.00002 2.05394 A1 1.90340 -0.00048 -0.00173 0.00000 -0.00182 1.90158 A2 1.94334 -0.00032 -0.00975 0.00000 -0.00951 1.93382 A3 1.92297 0.00132 0.01313 0.00000 0.01313 1.93611 A4 1.85862 0.00023 -0.00252 0.00000 -0.00255 1.85607 A5 1.90268 -0.00070 -0.01866 0.00000 -0.01861 1.88406 A6 1.93120 -0.00012 0.01809 0.00000 0.01801 1.94921 A7 1.91362 -0.00109 -0.00508 0.00000 -0.00520 1.90842 A8 1.94183 -0.00071 -0.01006 0.00000 -0.00981 1.93202 A9 1.90987 0.00280 0.01960 0.00000 0.01963 1.92950 A10 1.85566 0.00062 -0.00228 0.00000 -0.00228 1.85338 A11 1.90186 -0.00060 -0.01656 0.00000 -0.01653 1.88533 A12 1.93994 -0.00114 0.01281 0.00000 0.01273 1.95267 A13 2.06857 0.00211 0.01001 0.00000 0.00995 2.07852 A14 2.12344 -0.00556 -0.03271 0.00000 -0.03260 2.09084 A15 2.08789 0.00352 0.02222 0.00000 0.02219 2.11008 A16 2.06310 0.00236 0.01614 0.00000 0.01611 2.07921 A17 2.12210 -0.00499 -0.03353 0.00000 -0.03345 2.08865 A18 2.09490 0.00270 0.01675 0.00000 0.01674 2.11164 A19 2.11906 -0.00249 -0.00976 0.00000 -0.00972 2.10934 A20 2.06367 0.00686 0.03168 0.00000 0.03165 2.09532 A21 2.10040 -0.00436 -0.02191 0.00000 -0.02187 2.07852 A22 2.09456 0.00093 0.01512 0.00000 0.01511 2.10966 A23 2.11171 -0.00067 -0.00471 0.00000 -0.00470 2.10701 A24 2.07678 -0.00025 -0.01035 0.00000 -0.01034 2.06643 D1 -2.94999 -0.00003 -0.02385 0.00000 -0.02385 -2.97384 D2 -0.90229 -0.00037 -0.03557 0.00000 -0.03563 -0.93791 D3 1.24818 -0.00034 -0.01227 0.00000 -0.01233 1.23585 D4 -0.90409 -0.00023 -0.03357 0.00000 -0.03361 -0.93770 D5 1.14362 -0.00057 -0.04529 0.00000 -0.04539 1.09823 D6 -2.98910 -0.00054 -0.02199 0.00000 -0.02209 -3.01119 D7 1.24548 0.00032 -0.00775 0.00000 -0.00781 1.23767 D8 -2.99000 -0.00002 -0.01948 0.00000 -0.01959 -3.00958 D9 -0.83953 0.00001 0.00382 0.00000 0.00371 -0.83582 D10 -2.59879 -0.00065 -0.02584 0.00000 -0.02585 -2.62465 D11 0.62703 -0.00181 -0.01883 0.00000 -0.01887 0.60816 D12 1.59624 -0.00043 -0.01988 0.00000 -0.01992 1.57633 D13 -1.46112 -0.00158 -0.01286 0.00000 -0.01293 -1.47405 D14 -0.44215 -0.00023 -0.01571 0.00000 -0.01586 -0.45801 D15 2.78368 -0.00138 -0.00869 0.00000 -0.00888 2.77479 D16 -2.63880 -0.00034 -0.00938 0.00000 -0.00940 -2.64820 D17 0.59017 -0.00138 -0.00469 0.00000 -0.00472 0.58545 D18 1.55214 -0.00033 -0.00455 0.00000 -0.00462 1.54752 D19 -1.50207 -0.00137 0.00015 0.00000 0.00006 -1.50202 D20 -0.48721 -0.00006 0.00109 0.00000 0.00094 -0.48628 D21 2.74176 -0.00110 0.00579 0.00000 0.00562 2.74738 D22 -0.02104 -0.00050 -0.01233 0.00000 -0.01240 -0.03344 D23 3.10251 -0.00003 -0.00807 0.00000 -0.00811 3.09439 D24 -3.07431 -0.00148 -0.00683 0.00000 -0.00697 -3.08128 D25 0.04924 -0.00101 -0.00258 0.00000 -0.00268 0.04656 D26 3.07305 0.00087 0.01508 0.00000 0.01501 3.08807 D27 -0.05668 0.00025 0.00111 0.00000 0.00106 -0.05562 D28 0.01720 -0.00028 0.02233 0.00000 0.02222 0.03942 D29 -3.11253 -0.00090 0.00836 0.00000 0.00826 -3.10426 D30 -0.27865 0.00088 0.01482 0.00000 0.01481 -0.26384 D31 2.88062 0.00042 0.01062 0.00000 0.01057 2.89120 D32 2.87467 0.00025 0.00109 0.00000 0.00102 2.87569 D33 -0.24924 -0.00021 -0.00311 0.00000 -0.00322 -0.25246 Item Value Threshold Converged? Maximum Force 0.007153 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.048125 0.001800 NO RMS Displacement 0.017247 0.001200 NO Predicted change in Energy=-3.966257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764965 -0.659099 -0.023880 2 6 0 2.298842 -0.674842 0.015420 3 1 0 2.636145 -1.236434 0.904045 4 1 0 2.702788 -1.205883 -0.852852 5 1 0 0.435483 -0.251486 -0.995026 6 1 0 0.364080 -1.676175 0.035352 7 6 0 2.841160 0.731331 0.117639 8 1 0 3.823357 0.950269 -0.293853 9 6 0 0.205950 0.225832 1.066492 10 1 0 -0.767825 -0.007257 1.490040 11 6 0 0.866306 1.341825 1.421939 12 1 0 0.457299 2.017705 2.168372 13 6 0 2.158817 1.660394 0.802198 14 1 0 2.556082 2.664932 0.922328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534461 0.000000 3 H 2.166950 1.103999 0.000000 4 H 2.177458 1.095022 1.758426 0.000000 5 H 1.103554 2.161560 3.069122 2.464094 0.000000 6 H 1.094834 2.178617 2.471898 2.545513 1.759691 7 C 2.502780 1.510589 2.128982 2.171128 2.826877 8 H 3.466512 2.249617 2.761540 2.493420 3.662451 9 C 1.511461 2.509216 2.840855 3.459463 2.128468 10 H 2.250843 3.467653 3.666234 4.355571 2.771849 11 C 2.470701 2.845593 3.169852 3.877906 2.926768 12 H 3.473601 3.908489 4.115253 4.955959 3.893172 13 C 2.829359 2.468188 2.937657 3.354197 3.139296 14 H 3.892632 3.470265 3.902230 4.260985 4.083954 6 7 8 9 10 6 H 0.000000 7 C 3.455254 0.000000 8 H 4.355821 1.087184 0.000000 9 C 2.169305 2.846082 3.932045 0.000000 10 H 2.486485 3.931128 5.017776 1.087180 0.000000 11 C 3.359045 2.444167 3.441135 1.344564 2.120152 12 H 4.266522 3.397507 4.304918 2.118519 2.462019 13 C 3.865466 1.340660 2.115726 2.437521 3.437938 14 H 4.943359 2.113671 2.454618 3.390149 4.302470 11 12 13 14 11 C 0.000000 12 H 1.086859 0.000000 13 C 1.468384 2.211169 0.000000 14 H 2.203535 2.525157 1.086898 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034673 -0.916928 -0.274779 2 6 0 1.299052 0.492536 0.271194 3 1 0 1.387454 0.448154 1.370752 4 1 0 2.256091 0.876891 -0.096802 5 1 0 1.119442 -0.896884 -1.374890 6 1 0 1.794989 -1.620255 0.080063 7 6 0 0.153256 1.416419 -0.068617 8 1 0 0.348100 2.479712 -0.184438 9 6 0 -0.360865 -1.379077 0.076509 10 1 0 -0.548301 -2.441458 0.211325 11 6 0 -1.367446 -0.488403 0.113232 12 1 0 -2.386752 -0.807167 0.314887 13 6 0 -1.097513 0.936309 -0.118031 14 1 0 -1.937973 1.595859 -0.317948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0913190 5.0610482 2.7104550 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.1811898705 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.46D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.872443 -0.000561 0.000204 -0.488715 Ang= -58.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.000812 0.000129 0.022713 Ang= 2.60 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430541036 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268598 -0.000075886 -0.000827999 2 6 -0.000020196 -0.000761969 0.001498760 3 1 -0.000112622 -0.000679834 -0.000704394 4 1 -0.000153851 0.000984052 -0.000613484 5 1 -0.000232181 -0.001019796 -0.000249135 6 1 0.000185896 -0.000089397 0.000862257 7 6 0.002921349 -0.002500043 -0.000582103 8 1 -0.000385600 0.000343523 -0.000607989 9 6 -0.001331715 0.001721957 -0.000556943 10 1 0.000205426 -0.000108943 0.000269101 11 6 0.001193409 -0.002836683 -0.000330820 12 1 0.000127801 0.000565346 -0.000513462 13 6 -0.002728092 0.004445499 0.001855890 14 1 0.000598975 0.000012173 0.000500321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445499 RMS 0.001293258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581426 RMS 0.000613562 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00240 0.00957 0.01257 0.01581 Eigenvalues --- 0.02038 0.02578 0.03681 0.04061 0.04456 Eigenvalues --- 0.05785 0.06313 0.06966 0.07643 0.08248 Eigenvalues --- 0.08436 0.09054 0.09502 0.10410 0.11517 Eigenvalues --- 0.17290 0.18641 0.22461 0.24289 0.26568 Eigenvalues --- 0.27593 0.28180 0.28276 0.29080 0.30374 Eigenvalues --- 0.38530 0.39097 0.39352 0.39577 0.42446 Eigenvalues --- 0.54249 RFO step: Lambda=-1.34540553D-03 EMin= 6.92500873D-04 Quartic linear search produced a step of -0.00080. Iteration 1 RMS(Cart)= 0.07711487 RMS(Int)= 0.00724026 Iteration 2 RMS(Cart)= 0.00603926 RMS(Int)= 0.00057403 Iteration 3 RMS(Cart)= 0.00004606 RMS(Int)= 0.00057182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89971 0.00059 0.00000 0.01069 0.01026 2.90997 R2 2.08541 -0.00009 0.00000 0.00061 0.00061 2.08602 R3 2.06894 0.00006 0.00000 -0.00107 -0.00107 2.06786 R4 2.85625 0.00051 0.00000 -0.02023 -0.02038 2.83587 R5 2.08626 -0.00026 0.00000 -0.00563 -0.00563 2.08062 R6 2.06929 -0.00005 0.00000 -0.00175 -0.00175 2.06754 R7 2.85460 0.00106 0.00000 0.00730 0.00684 2.86144 R8 2.05448 -0.00005 0.00000 0.00116 0.00116 2.05564 R9 2.53348 0.00358 0.00000 0.03049 0.03062 2.56410 R10 2.05447 -0.00006 0.00000 0.00275 0.00275 2.05722 R11 2.54086 -0.00017 0.00000 -0.00591 -0.00550 2.53535 R12 2.05387 -0.00005 0.00000 0.00257 0.00257 2.05644 R13 2.77484 -0.00050 -0.00002 0.00620 0.00677 2.78161 R14 2.05394 0.00029 0.00000 -0.00036 -0.00036 2.05358 A1 1.90158 0.00015 0.00000 0.02725 0.02829 1.92987 A2 1.93382 -0.00002 -0.00001 -0.01784 -0.01771 1.91611 A3 1.93611 -0.00026 0.00001 -0.02615 -0.02803 1.90808 A4 1.85607 -0.00010 0.00000 -0.01075 -0.01095 1.84512 A5 1.88406 0.00015 -0.00001 0.01900 0.01962 1.90368 A6 1.94921 0.00009 0.00001 0.01112 0.01121 1.96041 A7 1.90842 -0.00015 0.00000 -0.01449 -0.01504 1.89338 A8 1.93202 -0.00028 -0.00001 -0.01294 -0.01198 1.92004 A9 1.92950 0.00057 0.00001 0.05528 0.05434 1.98384 A10 1.85338 0.00016 0.00000 0.00295 0.00260 1.85598 A11 1.88533 0.00008 -0.00001 0.00247 0.00252 1.88785 A12 1.95267 -0.00039 0.00001 -0.03524 -0.03475 1.91791 A13 2.07852 0.00034 0.00001 -0.01679 -0.01684 2.06168 A14 2.09084 -0.00037 -0.00002 0.02166 0.02105 2.11189 A15 2.11008 0.00006 0.00001 -0.00174 -0.00173 2.10835 A16 2.07921 0.00008 0.00001 -0.02025 -0.02120 2.05801 A17 2.08865 0.00002 -0.00002 0.03173 0.03022 2.11887 A18 2.11164 -0.00006 0.00001 -0.01903 -0.02025 2.09139 A19 2.10934 -0.00025 -0.00001 -0.01316 -0.01399 2.09534 A20 2.09532 0.00151 0.00002 0.05949 0.05933 2.15465 A21 2.07852 -0.00126 -0.00001 -0.04621 -0.04710 2.03142 A22 2.10966 -0.00128 0.00001 -0.07435 -0.07413 2.03553 A23 2.10701 0.00042 0.00000 0.03114 0.03055 2.13756 A24 2.06643 0.00086 -0.00001 0.04266 0.04203 2.10847 D1 -2.97384 0.00067 -0.00001 0.14070 0.14039 -2.83345 D2 -0.93791 0.00061 -0.00002 0.12807 0.12799 -0.80993 D3 1.23585 0.00032 -0.00001 0.11312 0.11325 1.34910 D4 -0.93770 0.00063 -0.00002 0.13366 0.13346 -0.80424 D5 1.09823 0.00057 -0.00003 0.12103 0.12105 1.21928 D6 -3.01119 0.00028 -0.00001 0.10608 0.10631 -2.90488 D7 1.23767 0.00054 0.00000 0.11608 0.11594 1.35362 D8 -3.00958 0.00049 -0.00001 0.10345 0.10354 -2.90604 D9 -0.83582 0.00020 0.00000 0.08850 0.08880 -0.74702 D10 -2.62465 0.00010 -0.00002 -0.21074 -0.20999 -2.83464 D11 0.60816 -0.00034 -0.00001 -0.11660 -0.11611 0.49205 D12 1.57633 -0.00002 -0.00001 -0.24046 -0.23989 1.33644 D13 -1.47405 -0.00047 -0.00001 -0.14632 -0.14601 -1.62006 D14 -0.45801 -0.00005 -0.00001 -0.24517 -0.24515 -0.70316 D15 2.77479 -0.00049 -0.00001 -0.15103 -0.15127 2.62352 D16 -2.64820 0.00027 -0.00001 0.03496 0.03473 -2.61347 D17 0.58545 -0.00009 0.00000 -0.00317 -0.00349 0.58195 D18 1.54752 0.00008 0.00000 0.01863 0.01844 1.56596 D19 -1.50202 -0.00028 0.00000 -0.01949 -0.01978 -1.52180 D20 -0.48628 0.00005 0.00000 0.03342 0.03298 -0.45329 D21 2.74738 -0.00031 0.00000 -0.00470 -0.00524 2.74213 D22 -0.03344 -0.00003 -0.00001 -0.04013 -0.04049 -0.07393 D23 3.09439 -0.00018 0.00000 -0.08801 -0.08761 3.00678 D24 -3.08128 -0.00041 0.00000 -0.07818 -0.07897 3.12293 D25 0.04656 -0.00056 0.00000 -0.12606 -0.12610 -0.07954 D26 3.08807 0.00003 0.00001 -0.01071 -0.01024 3.07783 D27 -0.05562 0.00033 0.00000 0.05677 0.05810 0.00247 D28 0.03942 -0.00043 0.00001 0.08522 0.08538 0.12481 D29 -3.10426 -0.00014 0.00001 0.15269 0.15372 -2.95054 D30 -0.26384 -0.00004 0.00001 0.01997 0.02078 -0.24306 D31 2.89120 0.00011 0.00001 0.06683 0.06713 2.95833 D32 2.87569 0.00026 0.00000 0.08630 0.08684 2.96253 D33 -0.25246 0.00040 0.00000 0.13315 0.13319 -0.11926 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.290589 0.001800 NO RMS Displacement 0.080057 0.001200 NO Predicted change in Energy=-9.908924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746707 -0.705232 -0.003814 2 6 0 2.285602 -0.650462 0.004205 3 1 0 2.651462 -1.241692 0.857922 4 1 0 2.682016 -1.130830 -0.895320 5 1 0 0.353017 -0.405259 -0.990509 6 1 0 0.411954 -1.735910 0.148046 7 6 0 2.843237 0.751913 0.127590 8 1 0 3.803502 0.964647 -0.337106 9 6 0 0.211114 0.228025 1.042228 10 1 0 -0.820497 0.095295 1.363614 11 6 0 0.891800 1.321339 1.418203 12 1 0 0.456433 2.014645 2.135147 13 6 0 2.195970 1.700295 0.850562 14 1 0 2.631132 2.674340 1.057445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539890 0.000000 3 H 2.158349 1.101017 0.000000 4 H 2.172864 1.094094 1.757008 0.000000 5 H 1.103876 2.187342 3.065806 2.441260 0.000000 6 H 1.094266 2.170126 2.400745 2.570587 1.752260 7 C 2.556555 1.514211 2.131812 2.148733 2.964858 8 H 3.499082 2.242564 2.761018 2.441385 3.769539 9 C 1.500678 2.480470 2.854705 3.421394 2.133824 10 H 2.228639 3.471598 3.754699 4.344394 2.677608 11 C 2.479955 2.798227 3.159028 3.817119 3.012196 12 H 3.472340 3.871636 4.129551 4.902138 3.954283 13 C 2.935453 2.500083 2.977049 3.361490 3.349534 14 H 4.012336 3.504713 3.921165 4.277289 4.343715 6 7 8 9 10 6 H 0.000000 7 C 3.478623 0.000000 8 H 4.362452 1.087799 0.000000 9 C 2.167242 2.835330 3.917962 0.000000 10 H 2.519891 3.921970 5.002958 1.088636 0.000000 11 C 3.345194 2.407911 3.418530 1.341651 2.106686 12 H 4.244668 3.364760 4.291550 2.108711 2.430991 13 C 3.934940 1.356861 2.129763 2.478704 3.455188 14 H 5.020166 2.146007 2.498454 3.441102 4.319602 11 12 13 14 11 C 0.000000 12 H 1.088221 0.000000 13 C 1.471967 2.185169 0.000000 14 H 2.232943 2.515145 1.086706 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432970 -0.034838 -0.230899 2 6 0 0.656842 1.205756 0.248487 3 1 0 0.760049 1.280993 1.342071 4 1 0 1.107203 2.112494 -0.166295 5 1 0 1.622663 0.021984 -1.316869 6 1 0 2.419710 -0.059824 0.241476 7 6 0 -0.819707 1.165177 -0.084666 8 1 0 -1.332467 2.108807 -0.257717 9 6 0 0.629105 -1.267586 0.062643 10 1 0 1.145439 -2.225970 0.057375 11 6 0 -0.710975 -1.231826 0.116803 12 1 0 -1.274819 -2.149490 0.272360 13 6 0 -1.499650 -0.008856 -0.104604 14 1 0 -2.579293 -0.055956 -0.218985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2057841 4.8965510 2.6741287 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5280608983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.43D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937720 0.003440 0.003374 -0.347359 Ang= 40.66 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.428238311 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007225921 0.003889718 -0.001795613 2 6 0.000922600 -0.000816520 -0.005639742 3 1 0.000971579 -0.000006834 0.000629638 4 1 0.000799811 -0.001408697 -0.000190504 5 1 0.000410972 0.000437603 0.000374369 6 1 -0.000571464 -0.000274555 0.001515564 7 6 -0.001831600 0.012676046 0.004585843 8 1 0.000912316 -0.000740228 0.001511709 9 6 -0.008872653 0.002504643 -0.003057151 10 1 0.002067085 -0.001750222 0.004387546 11 6 0.001664108 0.014626808 0.006317503 12 1 -0.002535690 -0.001033806 -0.000131799 13 6 0.001369588 -0.028119733 -0.006094823 14 1 -0.002532573 0.000015779 -0.002412541 ------------------------------------------------------------------- Cartesian Forces: Max 0.028119733 RMS 0.006029435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013998091 RMS 0.003360468 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 10 9 DE= 2.30D-03 DEPred=-9.91D-04 R=-2.32D+00 Trust test=-2.32D+00 RLast= 6.85D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81771. Iteration 1 RMS(Cart)= 0.06556245 RMS(Int)= 0.00256975 Iteration 2 RMS(Cart)= 0.00288243 RMS(Int)= 0.00008512 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00008508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90997 0.00041 -0.00839 0.00000 -0.00833 2.90164 R2 2.08602 -0.00036 -0.00050 0.00000 -0.00050 2.08553 R3 2.06786 0.00064 0.00088 0.00000 0.00088 2.06874 R4 2.83587 0.00599 0.01666 0.00000 0.01669 2.85256 R5 2.08062 0.00081 0.00461 0.00000 0.00461 2.08523 R6 2.06754 0.00107 0.00143 0.00000 0.00143 2.06897 R7 2.86144 -0.00329 -0.00560 0.00000 -0.00553 2.85591 R8 2.05564 0.00001 -0.00095 0.00000 -0.00095 2.05469 R9 2.56410 -0.01230 -0.02503 0.00000 -0.02505 2.53904 R10 2.05722 -0.00045 -0.00225 0.00000 -0.00225 2.05497 R11 2.53535 0.00046 0.00450 0.00000 0.00444 2.53979 R12 2.05644 0.00027 -0.00210 0.00000 -0.00210 2.05433 R13 2.78161 -0.00197 -0.00554 0.00000 -0.00562 2.77599 R14 2.05358 -0.00146 0.00030 0.00000 0.00030 2.05387 A1 1.92987 -0.00142 -0.02313 0.00000 -0.02329 1.90658 A2 1.91611 -0.00191 0.01448 0.00000 0.01445 1.93057 A3 1.90808 0.00646 0.02292 0.00000 0.02321 1.93129 A4 1.84512 0.00136 0.00895 0.00000 0.00898 1.85410 A5 1.90368 -0.00178 -0.01604 0.00000 -0.01614 1.88754 A6 1.96041 -0.00301 -0.00916 0.00000 -0.00918 1.95124 A7 1.89338 0.00101 0.01230 0.00000 0.01238 1.90576 A8 1.92004 0.00242 0.00979 0.00000 0.00965 1.92969 A9 1.98384 -0.00494 -0.04443 0.00000 -0.04430 1.93954 A10 1.85598 -0.00105 -0.00213 0.00000 -0.00208 1.85390 A11 1.88785 0.00067 -0.00206 0.00000 -0.00207 1.88578 A12 1.91791 0.00207 0.02842 0.00000 0.02835 1.94626 A13 2.06168 0.00100 0.01377 0.00000 0.01378 2.07546 A14 2.11189 -0.00246 -0.01721 0.00000 -0.01712 2.09477 A15 2.10835 0.00147 0.00142 0.00000 0.00141 2.10976 A16 2.05801 0.00331 0.01734 0.00000 0.01749 2.07550 A17 2.11887 -0.00401 -0.02471 0.00000 -0.02449 2.09438 A18 2.09139 0.00094 0.01656 0.00000 0.01673 2.10813 A19 2.09534 0.00151 0.01144 0.00000 0.01157 2.10691 A20 2.15465 -0.00855 -0.04851 0.00000 -0.04849 2.10616 A21 2.03142 0.00705 0.03851 0.00000 0.03864 2.07007 A22 2.03553 0.01400 0.06062 0.00000 0.06059 2.09612 A23 2.13756 -0.00616 -0.02498 0.00000 -0.02489 2.11267 A24 2.10847 -0.00772 -0.03437 0.00000 -0.03428 2.07418 D1 -2.83345 -0.00033 -0.11480 0.00000 -0.11476 -2.94821 D2 -0.80993 0.00032 -0.10466 0.00000 -0.10465 -0.91457 D3 1.34910 0.00129 -0.09260 0.00000 -0.09262 1.25647 D4 -0.80424 -0.00064 -0.10913 0.00000 -0.10910 -0.91334 D5 1.21928 0.00001 -0.09899 0.00000 -0.09899 1.12029 D6 -2.90488 0.00098 -0.08693 0.00000 -0.08697 -2.99185 D7 1.35362 -0.00136 -0.09481 0.00000 -0.09479 1.25882 D8 -2.90604 -0.00072 -0.08466 0.00000 -0.08468 -2.99073 D9 -0.74702 0.00026 -0.07261 0.00000 -0.07266 -0.81968 D10 -2.83464 0.00168 0.17171 0.00000 0.17160 -2.66303 D11 0.49205 0.00004 0.09495 0.00000 0.09488 0.58693 D12 1.33644 0.00054 0.19616 0.00000 0.19607 1.53251 D13 -1.62006 -0.00110 0.11939 0.00000 0.11935 -1.50071 D14 -0.70316 0.00178 0.20046 0.00000 0.20046 -0.50270 D15 2.62352 0.00014 0.12370 0.00000 0.12373 2.74726 D16 -2.61347 -0.00164 -0.02840 0.00000 -0.02837 -2.64184 D17 0.58195 -0.00169 0.00286 0.00000 0.00291 0.58486 D18 1.56596 -0.00023 -0.01508 0.00000 -0.01505 1.55091 D19 -1.52180 -0.00028 0.01618 0.00000 0.01622 -1.50558 D20 -0.45329 -0.00046 -0.02697 0.00000 -0.02691 -0.48020 D21 2.74213 -0.00052 0.00429 0.00000 0.00437 2.74650 D22 -0.07393 -0.00037 0.03311 0.00000 0.03316 -0.04078 D23 3.00678 0.00159 0.07164 0.00000 0.07158 3.07836 D24 3.12293 -0.00041 0.06458 0.00000 0.06469 -3.09556 D25 -0.07954 0.00156 0.10311 0.00000 0.10312 0.02358 D26 3.07783 -0.00022 0.00837 0.00000 0.00831 3.08613 D27 0.00247 -0.00066 -0.04751 0.00000 -0.04771 -0.04523 D28 0.12481 -0.00212 -0.06982 0.00000 -0.06984 0.05497 D29 -2.95054 -0.00256 -0.12570 0.00000 -0.12585 -3.07640 D30 -0.24306 0.00079 -0.01699 0.00000 -0.01710 -0.26017 D31 2.95833 -0.00118 -0.05489 0.00000 -0.05494 2.90339 D32 2.96253 0.00053 -0.07101 0.00000 -0.07109 2.89144 D33 -0.11926 -0.00144 -0.10891 0.00000 -0.10892 -0.22819 Item Value Threshold Converged? Maximum Force 0.013998 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.237897 0.001800 NO RMS Displacement 0.065499 0.001200 NO Predicted change in Energy=-9.633357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761576 -0.667574 -0.020425 2 6 0 2.296683 -0.670385 0.013341 3 1 0 2.639068 -1.237329 0.895928 4 1 0 2.699603 -1.192390 -0.860656 5 1 0 0.419996 -0.279370 -0.995402 6 1 0 0.372521 -1.687983 0.055971 7 6 0 2.841787 0.735173 0.119395 8 1 0 3.820375 0.952691 -0.301631 9 6 0 0.206818 0.226333 1.062067 10 1 0 -0.778839 0.011127 1.467906 11 6 0 0.870952 1.338174 1.421336 12 1 0 0.457133 2.017029 2.162762 13 6 0 2.165647 1.668034 0.810683 14 1 0 2.570131 2.667582 0.946940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535481 0.000000 3 H 2.165479 1.103455 0.000000 4 H 2.176550 1.094853 1.758201 0.000000 5 H 1.103613 2.166198 3.069055 2.459344 0.000000 6 H 1.094730 2.177091 2.458832 2.549731 1.758360 7 C 2.512872 1.511285 2.129522 2.167075 2.852568 8 H 3.472836 2.248382 2.761490 2.483951 3.682645 9 C 1.509508 2.504290 2.843545 3.453059 2.129403 10 H 2.246918 3.469734 3.683461 4.355481 2.754901 11 C 2.472582 2.837160 3.167887 3.867197 2.942862 12 H 3.473627 3.902070 4.117834 4.946726 3.904974 13 C 2.849073 2.474092 2.944916 3.355668 3.178305 14 H 3.915346 3.476839 3.905853 4.264217 4.132832 6 7 8 9 10 6 H 0.000000 7 C 3.460200 0.000000 8 H 4.357607 1.087296 0.000000 9 C 2.168938 2.844399 3.930021 0.000000 10 H 2.491217 3.930859 5.017029 1.087446 0.000000 11 C 3.357124 2.437796 3.437487 1.344001 2.117789 12 H 4.262961 3.391913 4.303190 2.116785 2.456439 13 C 3.879142 1.343604 2.118274 2.445139 3.441987 14 H 4.959261 2.119630 2.462294 3.399736 4.306246 11 12 13 14 11 C 0.000000 12 H 1.087107 0.000000 13 C 1.468993 2.206566 0.000000 14 H 2.208979 2.523134 1.086863 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284003 -0.537733 -0.266849 2 6 0 1.066886 0.885405 0.267232 3 1 0 1.169320 0.880100 1.365909 4 1 0 1.842883 1.559912 -0.109028 5 1 0 1.380608 -0.502978 -1.365675 6 1 0 2.224810 -0.951509 0.110121 7 6 0 -0.317126 1.389120 -0.071533 8 1 0 -0.471327 2.458030 -0.197496 9 6 0 0.107307 -1.419665 0.074028 10 1 0 0.266614 -2.489752 0.183914 11 6 0 -1.131932 -0.900979 0.113910 12 1 0 -1.993390 -1.535183 0.307500 13 6 0 -1.351836 0.533156 -0.115957 14 1 0 -2.363332 0.885562 -0.300232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0864468 5.0541375 2.7032493 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.0470486842 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986404 0.000752 0.000542 -0.164334 Ang= 18.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982058 -0.002321 -0.003125 0.188538 Ang= -21.74 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430664017 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189257 0.000741841 -0.001012172 2 6 0.000062905 -0.000712255 0.000216138 3 1 0.000065931 -0.000568735 -0.000454839 4 1 0.000002407 0.000546534 -0.000517977 5 1 -0.000118556 -0.000762222 -0.000134675 6 1 0.000049216 -0.000110388 0.000967806 7 6 0.001844060 0.000370075 0.000344801 8 1 -0.000168989 0.000148944 -0.000194887 9 6 -0.002680387 0.001825037 -0.000954591 10 1 0.000645265 -0.000387311 0.000953760 11 6 0.001323890 0.000364912 0.000793826 12 1 -0.000341190 0.000262945 -0.000444623 13 6 -0.001852980 -0.001675531 0.000497119 14 1 -0.000020830 -0.000043845 -0.000059685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680387 RMS 0.000876331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560991 RMS 0.000446577 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00550 0.00756 0.01293 0.01621 Eigenvalues --- 0.02431 0.02582 0.03938 0.04130 0.04494 Eigenvalues --- 0.05822 0.06956 0.07221 0.07895 0.08414 Eigenvalues --- 0.08734 0.09499 0.10307 0.10451 0.13998 Eigenvalues --- 0.17524 0.18809 0.23612 0.24434 0.26945 Eigenvalues --- 0.27754 0.28215 0.28366 0.29087 0.30201 Eigenvalues --- 0.38622 0.39096 0.39353 0.39639 0.45112 Eigenvalues --- 0.54319 RFO step: Lambda=-6.32155458D-04 EMin= 1.40719058D-03 Quartic linear search produced a step of -0.00217. Iteration 1 RMS(Cart)= 0.04705921 RMS(Int)= 0.00120541 Iteration 2 RMS(Cart)= 0.00134513 RMS(Int)= 0.00023206 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00023205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90164 0.00042 0.00000 0.00385 0.00362 2.90526 R2 2.08553 -0.00011 0.00000 -0.00128 -0.00128 2.08424 R3 2.06874 0.00015 0.00000 0.00115 0.00115 2.06989 R4 2.85256 0.00145 0.00001 0.00374 0.00364 2.85620 R5 2.08523 -0.00005 0.00000 -0.00030 -0.00030 2.08493 R6 2.06897 0.00015 0.00000 0.00059 0.00060 2.06957 R7 2.85591 0.00019 0.00000 -0.00180 -0.00189 2.85403 R8 2.05469 -0.00005 0.00000 -0.00011 -0.00011 2.05458 R9 2.53904 0.00049 -0.00001 0.00851 0.00862 2.54767 R10 2.05497 -0.00015 0.00000 -0.00026 -0.00026 2.05471 R11 2.53979 -0.00013 0.00000 0.00197 0.00207 2.54187 R12 2.05433 -0.00001 0.00000 0.00034 0.00034 2.05468 R13 2.77599 -0.00080 0.00000 -0.00153 -0.00132 2.77467 R14 2.05387 -0.00006 0.00000 0.00112 0.00112 2.05499 A1 1.90658 -0.00009 -0.00001 0.00448 0.00425 1.91083 A2 1.93057 -0.00037 0.00001 -0.01668 -0.01622 1.91435 A3 1.93129 0.00091 0.00001 0.03044 0.02970 1.96099 A4 1.85410 0.00016 0.00000 -0.00477 -0.00487 1.84923 A5 1.88754 -0.00017 -0.00001 0.00219 0.00199 1.88953 A6 1.95124 -0.00046 0.00000 -0.01637 -0.01596 1.93528 A7 1.90576 0.00003 0.00001 0.00987 0.01003 1.91579 A8 1.92969 0.00023 0.00001 -0.01727 -0.01702 1.91268 A9 1.93954 -0.00045 -0.00002 0.01010 0.00907 1.94860 A10 1.85390 -0.00006 0.00000 -0.00425 -0.00431 1.84959 A11 1.88578 0.00020 0.00000 0.00842 0.00846 1.89424 A12 1.94626 0.00007 0.00001 -0.00647 -0.00608 1.94018 A13 2.07546 0.00045 0.00001 0.00046 0.00072 2.07618 A14 2.09477 -0.00073 -0.00001 0.00349 0.00296 2.09773 A15 2.10976 0.00030 0.00000 -0.00443 -0.00419 2.10557 A16 2.07550 0.00063 0.00001 -0.00536 -0.00533 2.07017 A17 2.09438 -0.00068 -0.00001 0.00330 0.00263 2.09701 A18 2.10813 0.00011 0.00001 0.00546 0.00554 2.11366 A19 2.10691 0.00009 0.00001 0.00817 0.00817 2.11508 A20 2.10616 -0.00034 -0.00002 -0.00404 -0.00430 2.10187 A21 2.07007 0.00025 0.00002 -0.00434 -0.00432 2.06575 A22 2.09612 0.00156 0.00003 0.01671 0.01651 2.11263 A23 2.11267 -0.00080 -0.00001 -0.00895 -0.00888 2.10379 A24 2.07418 -0.00075 -0.00002 -0.00798 -0.00792 2.06627 D1 -2.94821 0.00048 -0.00006 0.12094 0.12085 -2.82736 D2 -0.91457 0.00056 -0.00005 0.11168 0.11169 -0.80288 D3 1.25647 0.00049 -0.00004 0.09807 0.09803 1.35450 D4 -0.91334 0.00041 -0.00005 0.10817 0.10815 -0.80519 D5 1.12029 0.00048 -0.00005 0.09891 0.09899 1.21928 D6 -2.99185 0.00041 -0.00004 0.08529 0.08533 -2.90652 D7 1.25882 0.00020 -0.00005 0.09696 0.09693 1.35576 D8 -2.99073 0.00027 -0.00004 0.08770 0.08777 -2.90295 D9 -0.81968 0.00020 -0.00004 0.07408 0.07411 -0.74557 D10 -2.66303 0.00042 0.00008 -0.01609 -0.01621 -2.67925 D11 0.58693 -0.00023 0.00005 -0.05184 -0.05189 0.53503 D12 1.53251 0.00009 0.00010 -0.04093 -0.04092 1.49160 D13 -1.50071 -0.00056 0.00006 -0.07667 -0.07660 -1.57731 D14 -0.50270 0.00027 0.00010 -0.02719 -0.02729 -0.52999 D15 2.74726 -0.00038 0.00006 -0.06293 -0.06297 2.68429 D16 -2.64184 -0.00006 -0.00001 -0.06387 -0.06379 -2.70563 D17 0.58486 -0.00037 0.00000 -0.05727 -0.05716 0.52770 D18 1.55091 0.00004 -0.00001 -0.08732 -0.08725 1.46366 D19 -1.50558 -0.00027 0.00001 -0.08073 -0.08062 -1.58619 D20 -0.48020 -0.00005 -0.00001 -0.08362 -0.08368 -0.56388 D21 2.74650 -0.00035 0.00000 -0.07702 -0.07705 2.66945 D22 -0.04078 -0.00006 0.00002 0.00376 0.00389 -0.03689 D23 3.07836 0.00017 0.00003 -0.00826 -0.00822 3.07014 D24 -3.09556 -0.00038 0.00003 0.01023 0.01038 -3.08518 D25 0.02358 -0.00015 0.00005 -0.00178 -0.00172 0.02185 D26 3.08613 -0.00004 0.00000 -0.01930 -0.01939 3.06674 D27 -0.04523 0.00016 -0.00002 0.00477 0.00462 -0.04062 D28 0.05497 -0.00073 -0.00003 -0.05504 -0.05529 -0.00032 D29 -3.07640 -0.00054 -0.00006 -0.03097 -0.03128 -3.10768 D30 -0.26017 0.00009 -0.00001 0.02440 0.02438 -0.23578 D31 2.90339 -0.00013 -0.00003 0.03617 0.03626 2.93965 D32 2.89144 0.00028 -0.00003 0.04790 0.04765 2.93909 D33 -0.22819 0.00005 -0.00005 0.05967 0.05952 -0.16866 Item Value Threshold Converged? Maximum Force 0.001561 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.147765 0.001800 NO RMS Displacement 0.046927 0.001200 NO Predicted change in Energy=-3.652562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764422 -0.673415 -0.001345 2 6 0 2.301783 -0.666578 -0.009636 3 1 0 2.682147 -1.281427 0.823758 4 1 0 2.666131 -1.142648 -0.926152 5 1 0 0.389804 -0.346478 -0.985843 6 1 0 0.400752 -1.697693 0.134165 7 6 0 2.853474 0.731896 0.134827 8 1 0 3.846141 0.948727 -0.252058 9 6 0 0.191107 0.245732 1.052652 10 1 0 -0.793904 0.024508 1.456448 11 6 0 0.856531 1.357494 1.413881 12 1 0 0.428406 2.065805 2.119004 13 6 0 2.167372 1.663213 0.827264 14 1 0 2.589283 2.651978 0.991250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537398 0.000000 3 H 2.174429 1.103296 0.000000 4 H 2.166090 1.095168 1.755477 0.000000 5 H 1.102935 2.170508 3.066533 2.412284 0.000000 6 H 1.095338 2.167440 2.419418 2.562087 1.755084 7 C 2.521425 1.510286 2.134818 2.162103 2.913497 8 H 3.491589 2.247893 2.736027 2.494128 3.763278 9 C 1.511433 2.532927 2.930851 3.459626 2.132054 10 H 2.245136 3.494321 3.766788 4.360147 2.739267 11 C 2.477083 2.865663 3.262671 3.873127 2.979938 12 H 3.480246 3.937838 4.238039 4.957274 3.932007 13 C 2.848630 2.479193 2.989299 3.346055 3.238204 14 H 3.920919 3.478110 3.938064 4.252238 4.211573 6 7 8 9 10 6 H 0.000000 7 C 3.452355 0.000000 8 H 4.361584 1.087237 0.000000 9 C 2.159739 2.857789 3.944078 0.000000 10 H 2.478228 3.943406 5.030228 1.087308 0.000000 11 C 3.343587 2.452577 3.446768 1.345098 2.121933 12 H 4.254911 3.405470 4.307054 2.122753 2.469801 13 C 3.859666 1.348168 2.119834 2.442473 3.442439 14 H 4.944078 2.118956 2.454908 3.397799 4.308824 11 12 13 14 11 C 0.000000 12 H 1.087288 0.000000 13 C 1.468294 2.203333 0.000000 14 H 2.203801 2.506954 1.087454 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026000 -0.944554 -0.240628 2 6 0 1.316737 0.486687 0.239595 3 1 0 1.487266 0.487109 1.329633 4 1 0 2.248921 0.843058 -0.211432 5 1 0 1.175294 -1.003889 -1.331799 6 1 0 1.751657 -1.636310 0.200575 7 6 0 0.170471 1.420951 -0.067306 8 1 0 0.371435 2.484422 -0.170870 9 6 0 -0.388530 -1.378358 0.068160 10 1 0 -0.592856 -2.439283 0.190329 11 6 0 -1.380792 -0.470944 0.104316 12 1 0 -2.414290 -0.772567 0.256298 13 6 0 -1.093599 0.953739 -0.104698 14 1 0 -1.929149 1.632333 -0.259368 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0675479 5.0275711 2.6735602 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5396190669 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.37D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985231 0.003059 -0.000557 0.171202 Ang= 19.72 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430862458 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912247 -0.001544383 0.000297892 2 6 -0.000279095 0.000337645 -0.000429799 3 1 -0.000112925 0.000303348 -0.000113556 4 1 0.000633778 0.000090882 -0.000114733 5 1 0.000051308 0.000028235 0.000054716 6 1 -0.000510046 -0.000047797 -0.000037572 7 6 -0.002172607 0.003510961 0.004165384 8 1 -0.000293313 0.000072414 -0.000460088 9 6 0.001175456 0.001894742 0.000583574 10 1 0.000042292 0.000465606 -0.000001214 11 6 0.000197708 -0.001329050 -0.002315448 12 1 -0.000040948 -0.000956627 0.000476570 13 6 0.002374048 -0.002707918 -0.001559805 14 1 -0.000153409 -0.000118058 -0.000545919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165384 RMS 0.001279631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005130485 RMS 0.000785916 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 DE= -1.98D-04 DEPred=-3.65D-04 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1726D+00 Trust test= 5.43D-01 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00431 0.00662 0.01362 0.01669 Eigenvalues --- 0.02459 0.02585 0.03908 0.04132 0.04494 Eigenvalues --- 0.05849 0.06974 0.07415 0.07858 0.08408 Eigenvalues --- 0.09130 0.09483 0.10332 0.10468 0.14834 Eigenvalues --- 0.17401 0.19140 0.22736 0.23987 0.25791 Eigenvalues --- 0.27358 0.28203 0.28259 0.29084 0.29934 Eigenvalues --- 0.38705 0.39112 0.39343 0.39630 0.52813 Eigenvalues --- 0.55999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.44099074D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74316 0.25684 Iteration 1 RMS(Cart)= 0.01831101 RMS(Int)= 0.00040481 Iteration 2 RMS(Cart)= 0.00036297 RMS(Int)= 0.00020664 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90526 0.00063 -0.00093 0.00274 0.00185 2.90711 R2 2.08424 -0.00006 0.00033 -0.00023 0.00010 2.08435 R3 2.06989 0.00021 -0.00029 0.00176 0.00147 2.07136 R4 2.85620 -0.00035 -0.00093 0.00622 0.00534 2.86153 R5 2.08493 -0.00029 0.00008 -0.00135 -0.00128 2.08365 R6 2.06957 0.00027 -0.00015 0.00155 0.00140 2.07096 R7 2.85403 0.00058 0.00048 0.00708 0.00751 2.86154 R8 2.05458 -0.00009 0.00003 -0.00099 -0.00096 2.05362 R9 2.54767 -0.00513 -0.00222 -0.01007 -0.01235 2.53532 R10 2.05471 -0.00013 0.00007 -0.00208 -0.00202 2.05270 R11 2.54187 -0.00211 -0.00053 -0.00186 -0.00236 2.53951 R12 2.05468 -0.00030 -0.00009 0.00040 0.00031 2.05498 R13 2.77467 -0.00079 0.00034 -0.00416 -0.00384 2.77083 R14 2.05499 -0.00025 -0.00029 0.00004 -0.00025 2.05475 A1 1.91083 0.00024 -0.00109 0.00710 0.00613 1.91695 A2 1.91435 0.00098 0.00417 0.00132 0.00519 1.91954 A3 1.96099 -0.00163 -0.00763 -0.00672 -0.01407 1.94692 A4 1.84923 -0.00029 0.00125 -0.00124 0.00004 1.84927 A5 1.88953 0.00026 -0.00051 0.00891 0.00846 1.89799 A6 1.93528 0.00052 0.00410 -0.00870 -0.00476 1.93052 A7 1.91579 0.00001 -0.00258 0.00096 -0.00175 1.91405 A8 1.91268 0.00023 0.00437 0.00308 0.00738 1.92006 A9 1.94860 0.00035 -0.00233 0.00674 0.00484 1.95345 A10 1.84959 0.00002 0.00111 0.00094 0.00207 1.85167 A11 1.89424 -0.00039 -0.00217 0.00339 0.00116 1.89540 A12 1.94018 -0.00023 0.00156 -0.01532 -0.01392 1.92626 A13 2.07618 -0.00029 -0.00019 -0.00121 -0.00195 2.07424 A14 2.09773 0.00050 -0.00076 0.00599 0.00511 2.10284 A15 2.10557 -0.00020 0.00108 -0.00069 -0.00015 2.10542 A16 2.07017 0.00035 0.00137 0.00828 0.00893 2.07911 A17 2.09701 0.00007 -0.00068 -0.00005 -0.00085 2.09616 A18 2.11366 -0.00043 -0.00142 -0.00364 -0.00579 2.10787 A19 2.11508 -0.00126 -0.00210 -0.00618 -0.00857 2.10651 A20 2.10187 0.00122 0.00110 0.01310 0.01441 2.11628 A21 2.06575 0.00005 0.00111 -0.00616 -0.00535 2.06040 A22 2.11263 -0.00042 -0.00424 -0.01068 -0.01475 2.09787 A23 2.10379 0.00001 0.00228 0.00403 0.00601 2.10980 A24 2.06627 0.00041 0.00203 0.00750 0.00924 2.07551 D1 -2.82736 -0.00026 -0.03104 0.03587 0.00485 -2.82250 D2 -0.80288 -0.00010 -0.02869 0.03932 0.01061 -0.79228 D3 1.35450 0.00000 -0.02518 0.02658 0.00142 1.35592 D4 -0.80519 0.00008 -0.02778 0.03916 0.01140 -0.79379 D5 1.21928 0.00023 -0.02542 0.04261 0.01716 1.23644 D6 -2.90652 0.00034 -0.02192 0.02988 0.00797 -2.89855 D7 1.35576 0.00031 -0.02490 0.02415 -0.00079 1.35496 D8 -2.90295 0.00047 -0.02254 0.02760 0.00496 -2.89799 D9 -0.74557 0.00057 -0.01904 0.01487 -0.00423 -0.74979 D10 -2.67925 -0.00043 0.00416 0.05359 0.05802 -2.62122 D11 0.53503 -0.00034 0.01333 -0.01725 -0.00390 0.53113 D12 1.49160 0.00012 0.01051 0.04291 0.05359 1.54518 D13 -1.57731 0.00022 0.01967 -0.02793 -0.00833 -1.58564 D14 -0.52999 0.00004 0.00701 0.04400 0.05125 -0.47874 D15 2.68429 0.00013 0.01617 -0.02684 -0.01067 2.67362 D16 -2.70563 0.00019 0.01638 0.04565 0.06196 -2.64367 D17 0.52770 0.00002 0.01468 -0.00491 0.00970 0.53740 D18 1.46366 0.00022 0.02241 0.03794 0.06029 1.52395 D19 -1.58619 0.00005 0.02071 -0.01262 0.00803 -1.57816 D20 -0.56388 0.00056 0.02149 0.04341 0.06489 -0.49899 D21 2.66945 0.00039 0.01979 -0.00715 0.01263 2.68208 D22 -0.03689 0.00016 -0.00100 0.00202 0.00095 -0.03593 D23 3.07014 0.00017 0.00211 0.03160 0.03372 3.10386 D24 -3.08518 -0.00001 -0.00267 -0.04938 -0.05216 -3.13734 D25 0.02185 -0.00001 0.00044 -0.01980 -0.01940 0.00246 D26 3.06674 0.00019 0.00498 0.03739 0.04230 3.10904 D27 -0.04062 -0.00018 -0.00119 0.01092 0.00979 -0.03083 D28 -0.00032 0.00025 0.01420 -0.03575 -0.02129 -0.02161 D29 -3.10768 -0.00011 0.00804 -0.06223 -0.05379 3.12171 D30 -0.23578 -0.00019 -0.00626 -0.00426 -0.01046 -0.24624 D31 2.93965 -0.00019 -0.00931 -0.03316 -0.04254 2.89711 D32 2.93909 -0.00052 -0.01224 -0.02998 -0.04206 2.89703 D33 -0.16866 -0.00052 -0.01529 -0.05888 -0.07414 -0.24280 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.045124 0.001800 NO RMS Displacement 0.018337 0.001200 NO Predicted change in Energy=-1.477345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758567 -0.673221 -0.016602 2 6 0 2.296815 -0.667211 0.002416 3 1 0 2.659946 -1.281897 0.842695 4 1 0 2.684968 -1.137663 -0.908092 5 1 0 0.395302 -0.352043 -1.007292 6 1 0 0.386225 -1.694482 0.124302 7 6 0 2.854947 0.732531 0.151427 8 1 0 3.830970 0.955526 -0.271223 9 6 0 0.185678 0.252932 1.035547 10 1 0 -0.778891 0.019157 1.476995 11 6 0 0.861689 1.354347 1.404100 12 1 0 0.445540 2.041927 2.136633 13 6 0 2.175557 1.667134 0.833279 14 1 0 2.586135 2.664075 0.974028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538377 0.000000 3 H 2.173504 1.102621 0.000000 4 H 2.172896 1.095906 1.756896 0.000000 5 H 1.102988 2.175912 3.068500 2.422727 0.000000 6 H 1.096115 2.172671 2.419943 2.580718 1.755770 7 C 2.529660 1.514263 2.138643 2.156176 2.927249 8 H 3.486733 2.249841 2.760104 2.469891 3.749047 9 C 1.514259 2.524069 2.918029 3.458025 2.140825 10 H 2.252554 3.479289 3.731042 4.361787 2.772761 11 C 2.477915 2.847982 3.240167 3.857549 2.990669 12 H 3.479430 3.914272 4.198293 4.939147 3.951947 13 C 2.864860 2.480767 2.988562 3.340472 3.260995 14 H 3.931780 3.482125 3.948846 4.243271 4.221652 6 7 8 9 10 6 H 0.000000 7 C 3.462039 0.000000 8 H 4.364087 1.086729 0.000000 9 C 2.159400 2.852487 3.935663 0.000000 10 H 2.474638 3.933296 5.018354 1.086241 0.000000 11 C 3.340555 2.434938 3.432549 1.343852 2.116494 12 H 4.244260 3.385381 4.294085 2.116700 2.454781 13 C 3.873606 1.341633 2.113457 2.449592 3.443684 14 H 4.955669 2.116553 2.453447 3.402879 4.309520 11 12 13 14 11 C 0.000000 12 H 1.087451 0.000000 13 C 1.466261 2.198217 0.000000 14 H 2.207728 2.514133 1.087324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315405 -0.486596 -0.248597 2 6 0 1.030671 0.941261 0.248148 3 1 0 1.185584 0.992589 1.338625 4 1 0 1.747894 1.642121 -0.193889 5 1 0 1.484598 -0.476882 -1.338488 6 1 0 2.244538 -0.859971 0.197240 7 6 0 -0.387367 1.374546 -0.059134 8 1 0 -0.592396 2.431588 -0.206123 9 6 0 0.164210 -1.421700 0.056871 10 1 0 0.369440 -2.474559 0.228009 11 6 0 -1.093427 -0.950228 0.101591 12 1 0 -1.930368 -1.618428 0.290243 13 6 0 -1.380027 0.473074 -0.103337 14 1 0 -2.406079 0.781403 -0.288871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722634 5.0265526 2.6789628 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6283414189 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.37D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981170 -0.000560 0.000618 -0.193144 Ang= -22.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430759806 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094269 -0.000238772 0.001224732 2 6 0.000911317 0.001002981 -0.001561887 3 1 0.000000359 0.000206887 -0.000019195 4 1 -0.000209505 -0.000367468 0.000405028 5 1 0.000284251 0.000190725 0.000353723 6 1 0.000224587 0.000316660 -0.000256501 7 6 0.000425283 -0.000682702 -0.001508213 8 1 0.000879353 -0.000714629 0.000676619 9 6 0.003623369 -0.000410894 0.001020991 10 1 -0.001332796 0.000770051 -0.001403585 11 6 -0.001012349 0.000886279 0.002629166 12 1 -0.000657219 -0.000343426 -0.000013514 13 6 -0.001885099 -0.000273963 -0.001877710 14 1 -0.000157283 -0.000341730 0.000330347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623369 RMS 0.001067888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896779 RMS 0.000605566 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 13 DE= 1.03D-04 DEPred=-1.48D-04 R=-6.95D-01 Trust test=-6.95D-01 RLast= 2.05D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00644 0.01067 0.01362 0.01845 Eigenvalues --- 0.02547 0.02763 0.03906 0.04127 0.04496 Eigenvalues --- 0.05811 0.06963 0.07414 0.07559 0.08672 Eigenvalues --- 0.09144 0.09542 0.10465 0.10656 0.15888 Eigenvalues --- 0.17362 0.19148 0.21042 0.23981 0.25468 Eigenvalues --- 0.27620 0.28209 0.28246 0.29084 0.29955 Eigenvalues --- 0.38759 0.39110 0.39329 0.39670 0.51493 Eigenvalues --- 0.55072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-8.34738106D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34942 0.57332 0.07726 Iteration 1 RMS(Cart)= 0.01878134 RMS(Int)= 0.00035774 Iteration 2 RMS(Cart)= 0.00033917 RMS(Int)= 0.00006533 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90711 0.00003 -0.00148 0.00388 0.00241 2.90952 R2 2.08435 -0.00036 0.00003 0.00009 0.00012 2.08446 R3 2.07136 -0.00040 -0.00104 0.00051 -0.00054 2.07082 R4 2.86153 -0.00037 -0.00375 -0.00091 -0.00464 2.85689 R5 2.08365 -0.00013 0.00085 -0.00016 0.00069 2.08434 R6 2.07096 -0.00025 -0.00095 0.00095 0.00000 2.07096 R7 2.86154 -0.00109 -0.00474 -0.00067 -0.00543 2.85611 R8 2.05362 0.00038 0.00063 -0.00016 0.00047 2.05409 R9 2.53532 0.00171 0.00737 -0.00434 0.00300 2.53832 R10 2.05270 0.00045 0.00133 0.00024 0.00157 2.05427 R11 2.53951 -0.00125 0.00137 -0.00306 -0.00167 2.53784 R12 2.05498 0.00003 -0.00023 -0.00077 -0.00099 2.05399 R13 2.77083 0.00058 0.00260 -0.00962 -0.00703 2.76381 R14 2.05475 -0.00033 0.00007 -0.00067 -0.00059 2.05415 A1 1.91695 -0.00056 -0.00431 0.00238 -0.00195 1.91500 A2 1.91954 -0.00004 -0.00212 -0.00049 -0.00258 1.91696 A3 1.94692 0.00076 0.00686 0.00011 0.00701 1.95393 A4 1.84927 0.00017 0.00035 -0.00104 -0.00068 1.84859 A5 1.89799 -0.00013 -0.00566 0.00003 -0.00562 1.89237 A6 1.93052 -0.00024 0.00433 -0.00100 0.00330 1.93383 A7 1.91405 -0.00010 0.00036 0.00023 0.00066 1.91471 A8 1.92006 0.00033 -0.00349 0.00061 -0.00289 1.91717 A9 1.95345 -0.00060 -0.00385 0.00426 0.00029 1.95374 A10 1.85167 -0.00015 -0.00102 -0.00212 -0.00315 1.84852 A11 1.89540 0.00018 -0.00141 -0.00141 -0.00275 1.89266 A12 1.92626 0.00037 0.00952 -0.00194 0.00762 1.93388 A13 2.07424 -0.00023 0.00121 -0.00359 -0.00217 2.07206 A14 2.10284 -0.00058 -0.00355 0.00284 -0.00064 2.10220 A15 2.10542 0.00080 0.00042 0.00104 0.00166 2.10708 A16 2.07911 -0.00077 -0.00540 -0.00077 -0.00629 2.07281 A17 2.09616 0.00105 0.00035 0.00743 0.00773 2.10388 A18 2.10787 -0.00028 0.00334 -0.00682 -0.00359 2.10428 A19 2.10651 0.00020 0.00495 -0.00945 -0.00451 2.10200 A20 2.11628 -0.00190 -0.00904 -0.00137 -0.01040 2.10588 A21 2.06040 0.00170 0.00381 0.01081 0.01461 2.07500 A22 2.09787 0.00132 0.00832 0.00311 0.01143 2.10931 A23 2.10980 -0.00044 -0.00323 -0.00408 -0.00721 2.10259 A24 2.07551 -0.00087 -0.00540 0.00098 -0.00433 2.07118 D1 -2.82250 -0.00021 -0.01249 0.02864 0.01614 -2.80637 D2 -0.79228 -0.00026 -0.01553 0.02656 0.01105 -0.78123 D3 1.35592 0.00003 -0.00850 0.02748 0.01896 1.37488 D4 -0.79379 -0.00035 -0.01577 0.02848 0.01269 -0.78110 D5 1.23644 -0.00040 -0.01881 0.02640 0.00760 1.24404 D6 -2.89855 -0.00011 -0.01178 0.02732 0.01551 -2.88304 D7 1.35496 -0.00016 -0.00697 0.02693 0.01995 1.37492 D8 -2.89799 -0.00022 -0.01001 0.02485 0.01486 -2.88313 D9 -0.74979 0.00007 -0.00298 0.02576 0.02277 -0.72702 D10 -2.62122 -0.00081 -0.03650 -0.03693 -0.07351 -2.69473 D11 0.53113 -0.00001 0.00655 -0.01981 -0.01328 0.51785 D12 1.54518 -0.00051 -0.03170 -0.04000 -0.07175 1.47343 D13 -1.58564 0.00029 0.01134 -0.02288 -0.01152 -1.59717 D14 -0.47874 -0.00051 -0.03123 -0.03820 -0.06949 -0.54823 D15 2.67362 0.00029 0.01181 -0.02108 -0.00927 2.66435 D16 -2.64367 -0.00066 -0.03538 -0.00865 -0.04398 -2.68764 D17 0.53740 -0.00038 -0.00189 -0.01689 -0.01878 0.51862 D18 1.52395 -0.00027 -0.03249 -0.01071 -0.04314 1.48081 D19 -1.57816 0.00001 0.00100 -0.01895 -0.01795 -1.59611 D20 -0.49899 -0.00039 -0.03575 -0.00627 -0.04198 -0.54097 D21 2.68208 -0.00012 -0.00226 -0.01451 -0.01679 2.66529 D22 -0.03593 0.00029 -0.00092 0.00459 0.00372 -0.03221 D23 3.10386 -0.00014 -0.02130 0.01090 -0.01034 3.09352 D24 -3.13734 0.00060 0.03313 -0.00369 0.02951 -3.10783 D25 0.00246 0.00017 0.01275 0.00262 0.01545 0.01791 D26 3.10904 -0.00020 -0.02602 -0.00009 -0.02592 3.08311 D27 -0.03083 0.00031 -0.00672 0.00601 -0.00074 -0.03157 D28 -0.02161 0.00062 0.01812 0.01728 0.03541 0.01380 D29 3.12171 0.00113 0.03741 0.02338 0.06059 -3.10089 D30 -0.24624 -0.00037 0.00492 0.00135 0.00625 -0.24000 D31 2.89711 0.00005 0.02487 -0.00483 0.02007 2.91717 D32 2.89703 0.00012 0.02368 0.00731 0.03107 2.92810 D33 -0.24280 0.00054 0.04363 0.00113 0.04488 -0.19792 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.056921 0.001800 NO RMS Displacement 0.018782 0.001200 NO Predicted change in Energy=-2.072266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761577 -0.678251 -0.002507 2 6 0 2.301152 -0.664947 -0.009909 3 1 0 2.682419 -1.286190 0.817902 4 1 0 2.672811 -1.129677 -0.930182 5 1 0 0.381881 -0.364709 -0.989545 6 1 0 0.399318 -1.701516 0.147631 7 6 0 2.854592 0.732681 0.147036 8 1 0 3.840641 0.952136 -0.254293 9 6 0 0.193401 0.251574 1.045416 10 1 0 -0.795546 0.045319 1.446874 11 6 0 0.862624 1.356578 1.412393 12 1 0 0.428076 2.052003 2.125805 13 6 0 2.171299 1.662043 0.835250 14 1 0 2.589204 2.654071 0.986344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539650 0.000000 3 H 2.175383 1.102986 0.000000 4 H 2.171907 1.095905 1.755103 0.000000 5 H 1.103051 2.175645 3.067322 2.416001 0.000000 6 H 1.095831 2.171697 2.415432 2.580204 1.755142 7 C 2.528597 1.511387 2.134372 2.159126 2.934345 8 H 3.493164 2.246043 2.738829 2.480847 3.773287 9 C 1.511801 2.529099 2.934568 3.458080 2.134572 10 H 2.246974 3.495174 3.776873 4.365835 2.736895 11 C 2.480460 2.859873 3.263326 3.865993 2.993868 12 H 3.477818 3.930841 4.235116 4.949847 3.943100 13 C 2.857644 2.479121 2.992260 3.340953 3.261843 14 H 3.927138 3.477265 3.944961 4.242265 4.229591 6 7 8 9 10 6 H 0.000000 7 C 3.457410 0.000000 8 H 4.364186 1.086977 0.000000 9 C 2.159394 2.849647 3.934767 0.000000 10 H 2.483379 3.935169 5.021008 1.087072 0.000000 11 C 3.341589 2.440965 3.436568 1.342969 2.114265 12 H 4.242983 3.397663 4.303507 2.112784 2.446421 13 C 3.863453 1.343220 2.116075 2.438375 3.433664 14 H 4.946734 2.113435 2.449869 3.393427 4.298163 11 12 13 14 11 C 0.000000 12 H 1.086925 0.000000 13 C 1.462543 2.203731 0.000000 14 H 2.201382 2.516214 1.087011 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166131 -0.778449 -0.236874 2 6 0 1.223901 0.685375 0.236839 3 1 0 1.398715 0.717363 1.325414 4 1 0 2.082180 1.190754 -0.220279 5 1 0 1.337497 -0.824402 -1.325563 6 1 0 1.982068 -1.349612 0.220143 7 6 0 -0.058230 1.427153 -0.063490 8 1 0 -0.020726 2.506517 -0.186307 9 6 0 -0.170592 -1.417431 0.063819 10 1 0 -0.219918 -2.497141 0.180093 11 6 0 -1.288541 -0.674388 0.104357 12 1 0 -2.255631 -1.143140 0.266881 13 6 0 -1.230366 0.772304 -0.102359 14 1 0 -2.158002 1.312284 -0.274133 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0659590 5.0411811 2.6753583 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6790423033 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.34D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993246 0.001174 -0.000101 0.116024 Ang= 13.33 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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430940375 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047733 -0.000430886 0.000569659 2 6 0.000054712 -0.000125812 -0.000568203 3 1 -0.000225111 0.000145544 -0.000026438 4 1 0.000097100 0.000044333 0.000279984 5 1 0.000210757 0.000103892 0.000213348 6 1 -0.000126774 0.000209636 -0.000126092 7 6 -0.000164834 0.000095500 -0.000040578 8 1 0.000129964 -0.000025885 -0.000041863 9 6 -0.000486376 -0.000157067 0.000021091 10 1 -0.000104545 -0.000336034 -0.000078065 11 6 -0.002297584 -0.000734366 0.000390966 12 1 0.000394999 0.000191078 0.000149766 13 6 0.002555235 0.000951960 -0.000983969 14 1 0.000010191 0.000068109 0.000240394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555235 RMS 0.000622862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489595 RMS 0.000352713 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 13 14 DE= -1.81D-04 DEPred=-2.07D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.2426D-01 5.6804D-01 Trust test= 8.71D-01 RLast= 1.89D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00666 0.01097 0.01405 0.01805 Eigenvalues --- 0.02574 0.02823 0.03926 0.04126 0.04495 Eigenvalues --- 0.05686 0.06877 0.07395 0.08301 0.08657 Eigenvalues --- 0.09315 0.09564 0.10440 0.11004 0.16420 Eigenvalues --- 0.17383 0.19205 0.23832 0.24174 0.27467 Eigenvalues --- 0.28152 0.28224 0.29067 0.29534 0.30017 Eigenvalues --- 0.38772 0.39108 0.39374 0.39743 0.52922 Eigenvalues --- 0.55391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.79106255D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.59669 0.12019 0.17837 0.10476 Iteration 1 RMS(Cart)= 0.00586056 RMS(Int)= 0.00004103 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00003486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90952 0.00019 -0.00187 0.00140 -0.00044 2.90908 R2 2.08446 -0.00023 0.00006 -0.00076 -0.00070 2.08376 R3 2.07082 -0.00017 -0.00032 -0.00041 -0.00073 2.07009 R4 2.85689 -0.00016 -0.00002 0.00035 0.00034 2.85723 R5 2.08434 -0.00018 0.00011 -0.00060 -0.00048 2.08386 R6 2.07096 -0.00022 -0.00046 -0.00038 -0.00083 2.07012 R7 2.85611 0.00027 0.00026 0.00053 0.00081 2.85692 R8 2.05409 0.00013 0.00009 0.00025 0.00034 2.05443 R9 2.53832 -0.00008 0.00138 -0.00131 0.00006 2.53838 R10 2.05427 0.00013 -0.00004 0.00027 0.00024 2.05451 R11 2.53784 0.00042 0.00112 -0.00135 -0.00025 2.53759 R12 2.05399 0.00006 0.00028 -0.00006 0.00022 2.05421 R13 2.76381 0.00249 0.00406 0.00450 0.00853 2.77234 R14 2.05415 0.00010 0.00019 -0.00019 0.00001 2.05416 A1 1.91500 -0.00026 -0.00139 -0.00112 -0.00251 1.91250 A2 1.91696 0.00011 0.00127 0.00147 0.00269 1.91965 A3 1.95393 0.00033 -0.00195 0.00158 -0.00025 1.95368 A4 1.84859 0.00005 0.00078 -0.00034 0.00046 1.84904 A5 1.89237 -0.00004 -0.00034 -0.00070 -0.00105 1.89132 A6 1.93383 -0.00022 0.00169 -0.00106 0.00058 1.93441 A7 1.91471 -0.00032 -0.00082 -0.00143 -0.00226 1.91246 A8 1.91717 0.00010 0.00086 0.00170 0.00251 1.91968 A9 1.95374 0.00041 -0.00244 0.00184 -0.00046 1.95328 A10 1.84852 0.00006 0.00113 -0.00069 0.00046 1.84898 A11 1.89266 -0.00001 -0.00011 -0.00089 -0.00102 1.89164 A12 1.93388 -0.00026 0.00151 -0.00075 0.00072 1.93460 A13 2.07206 -0.00005 0.00135 -0.00173 -0.00037 2.07170 A14 2.10220 -0.00001 -0.00150 0.00035 -0.00105 2.10115 A15 2.10708 0.00005 -0.00019 0.00149 0.00131 2.10839 A16 2.07281 -0.00016 0.00057 -0.00179 -0.00116 2.07165 A17 2.10388 -0.00033 -0.00315 0.00076 -0.00226 2.10162 A18 2.10428 0.00050 0.00251 0.00106 0.00363 2.10791 A19 2.10200 0.00033 0.00339 0.00080 0.00420 2.10619 A20 2.10588 0.00020 0.00056 -0.00001 0.00057 2.10644 A21 2.07500 -0.00053 -0.00392 -0.00071 -0.00463 2.07038 A22 2.10931 -0.00047 -0.00216 0.00023 -0.00192 2.10739 A23 2.10259 0.00038 0.00214 0.00157 0.00371 2.10630 A24 2.07118 0.00010 -0.00004 -0.00186 -0.00190 2.06928 D1 -2.80637 -0.00004 -0.02054 0.00557 -0.01496 -2.82133 D2 -0.78123 -0.00010 -0.01916 0.00489 -0.01427 -0.79550 D3 1.37488 -0.00007 -0.01832 0.00645 -0.01186 1.36302 D4 -0.78110 -0.00006 -0.01968 0.00537 -0.01431 -0.79541 D5 1.24404 -0.00012 -0.01829 0.00469 -0.01362 1.23042 D6 -2.88304 -0.00009 -0.01745 0.00625 -0.01121 -2.89425 D7 1.37492 -0.00003 -0.01798 0.00618 -0.01178 1.36313 D8 -2.88313 -0.00009 -0.01659 0.00550 -0.01109 -2.89422 D9 -0.72702 -0.00006 -0.01575 0.00706 -0.00868 -0.73570 D10 -2.69473 -0.00006 0.01492 -0.00573 0.00919 -2.68554 D11 0.51785 -0.00017 0.01190 -0.00628 0.00564 0.52349 D12 1.47343 0.00007 0.01805 -0.00486 0.01318 1.48661 D13 -1.59717 -0.00003 0.01503 -0.00541 0.00963 -1.58754 D14 -0.54823 0.00016 0.01638 -0.00346 0.01292 -0.53531 D15 2.66435 0.00005 0.01335 -0.00401 0.00937 2.67372 D16 -2.68764 -0.00017 0.00688 -0.00350 0.00339 -2.68426 D17 0.51862 -0.00013 0.01082 -0.00565 0.00519 0.52381 D18 1.48081 -0.00001 0.00947 -0.00228 0.00718 1.48799 D19 -1.59611 0.00003 0.01341 -0.00443 0.00898 -1.58713 D20 -0.54097 0.00007 0.00733 -0.00052 0.00682 -0.53415 D21 2.66529 0.00011 0.01127 -0.00267 0.00863 2.67392 D22 -0.03221 -0.00004 -0.00218 0.00204 -0.00014 -0.03235 D23 3.09352 -0.00009 -0.00452 -0.00220 -0.00673 3.08679 D24 -3.10783 0.00000 0.00178 -0.00003 0.00176 -3.10606 D25 0.01791 -0.00005 -0.00056 -0.00427 -0.00483 0.01308 D26 3.08311 0.00018 0.00051 0.00579 0.00630 3.08941 D27 -0.03157 0.00001 -0.00296 0.00261 -0.00035 -0.03192 D28 0.01380 0.00010 -0.00246 0.00534 0.00287 0.01667 D29 -3.10089 -0.00007 -0.00593 0.00216 -0.00378 -3.10466 D30 -0.24000 0.00013 -0.00211 -0.00039 -0.00252 -0.24252 D31 2.91717 0.00018 0.00015 0.00374 0.00388 2.92105 D32 2.92810 -0.00005 -0.00561 -0.00355 -0.00917 2.91893 D33 -0.19792 0.00000 -0.00335 0.00058 -0.00277 -0.20069 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.016486 0.001800 NO RMS Displacement 0.005862 0.001200 NO Predicted change in Energy=-2.315531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761318 -0.677124 -0.004015 2 6 0 2.300685 -0.665123 -0.007991 3 1 0 2.677118 -1.280228 0.826250 4 1 0 2.676492 -1.136420 -0.922697 5 1 0 0.386763 -0.356392 -0.990291 6 1 0 0.395196 -1.699636 0.138906 7 6 0 2.854436 0.733483 0.143146 8 1 0 3.840359 0.951023 -0.260025 9 6 0 0.191913 0.249650 1.046203 10 1 0 -0.794652 0.037021 1.450527 11 6 0 0.860627 1.355253 1.411816 12 1 0 0.433255 2.049577 2.130791 13 6 0 2.171663 1.664019 0.830350 14 1 0 2.588277 2.656007 0.985243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539420 0.000000 3 H 2.173331 1.102730 0.000000 4 H 2.173205 1.095463 1.754850 0.000000 5 H 1.102679 2.173322 3.065782 2.419890 0.000000 6 H 1.095447 2.173174 2.419817 2.578474 1.754840 7 C 2.528362 1.511814 2.133801 2.159681 2.926076 8 H 3.492406 2.246341 2.740731 2.480149 3.764300 9 C 1.511982 2.528845 2.926628 3.459897 2.133673 10 H 2.246495 3.493050 3.765375 4.365547 2.740093 11 C 2.478910 2.858591 3.253965 3.867267 2.987373 12 H 3.478494 3.928267 4.221889 4.950402 3.941066 13 C 2.857654 2.478783 2.987322 3.342228 3.253100 14 H 3.927617 3.478380 3.940446 4.246236 4.221842 6 7 8 9 10 6 H 0.000000 7 C 3.459473 0.000000 8 H 4.365123 1.087159 0.000000 9 C 2.159682 2.852830 3.938187 0.000000 10 H 2.480335 3.938293 5.024413 1.087198 0.000000 11 C 3.342046 2.443644 3.440532 1.342836 2.116408 12 H 4.245663 3.397787 4.304786 2.115258 2.453752 13 C 3.866278 1.343252 2.117033 2.442630 3.439589 14 H 4.949497 2.115672 2.454664 3.396591 4.303463 11 12 13 14 11 C 0.000000 12 H 1.087041 0.000000 13 C 1.467057 2.204964 0.000000 14 H 2.204246 2.514788 1.087014 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183019 -0.750403 -0.239495 2 6 0 1.206732 0.712327 0.239743 3 1 0 1.372816 0.741434 1.329506 4 1 0 2.056176 1.239431 -0.208193 5 1 0 1.348212 -0.784931 -1.329183 6 1 0 2.014786 -1.304792 0.208636 7 6 0 -0.090537 1.426727 -0.064078 8 1 0 -0.075522 2.506915 -0.186080 9 6 0 -0.136796 -1.422861 0.063785 10 1 0 -0.156708 -2.503161 0.184425 11 6 0 -1.271518 -0.705946 0.104404 12 1 0 -2.228874 -1.192064 0.274157 13 6 0 -1.247796 0.745962 -0.104532 14 1 0 -2.189516 1.262333 -0.272234 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0560665 5.0445849 2.6750482 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6220650924 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000468 0.000006 -0.011577 Ang= -1.33 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962047 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051102 0.000010729 0.000112656 2 6 -0.000139294 0.000040482 -0.000082509 3 1 0.000004040 0.000010863 0.000051480 4 1 -0.000016916 -0.000021193 -0.000006509 5 1 -0.000000144 0.000041428 -0.000059321 6 1 0.000002639 -0.000021312 -0.000012278 7 6 -0.000277798 0.000149627 0.000056710 8 1 0.000039709 0.000021313 0.000067829 9 6 -0.000059408 -0.000252312 -0.000042778 10 1 -0.000005470 -0.000019473 -0.000006620 11 6 0.000140980 0.000058040 -0.000059418 12 1 0.000023532 0.000044566 -0.000047682 13 6 0.000222068 -0.000099102 0.000112955 14 1 0.000014961 0.000036346 -0.000084516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277798 RMS 0.000090466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273195 RMS 0.000058808 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 13 14 15 DE= -2.17D-05 DEPred=-2.32D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 7.1352D-01 1.5833D-01 Trust test= 9.36D-01 RLast= 5.28D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00666 0.01111 0.01442 0.01876 Eigenvalues --- 0.02589 0.02837 0.03961 0.04087 0.04509 Eigenvalues --- 0.05592 0.06891 0.07377 0.08310 0.08736 Eigenvalues --- 0.09336 0.09555 0.10443 0.10968 0.16362 Eigenvalues --- 0.17402 0.19198 0.23799 0.24229 0.27346 Eigenvalues --- 0.28203 0.28239 0.29087 0.29880 0.30533 Eigenvalues --- 0.38796 0.39102 0.39323 0.39711 0.54259 Eigenvalues --- 0.56252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.38271512D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86278 0.06336 0.01955 0.02386 0.03044 Iteration 1 RMS(Cart)= 0.00083668 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 -0.00013 -0.00033 -0.00016 -0.00048 2.90860 R2 2.08376 0.00006 0.00012 0.00018 0.00030 2.08406 R3 2.07009 0.00002 0.00002 0.00005 0.00007 2.07017 R4 2.85723 -0.00012 -0.00010 -0.00034 -0.00044 2.85679 R5 2.08386 0.00003 0.00009 0.00010 0.00020 2.08406 R6 2.07012 0.00001 0.00002 0.00000 0.00002 2.07014 R7 2.85692 0.00004 -0.00006 -0.00001 -0.00007 2.85685 R8 2.05443 0.00002 -0.00003 0.00010 0.00008 2.05451 R9 2.53838 -0.00027 0.00018 -0.00061 -0.00044 2.53794 R10 2.05451 0.00001 -0.00003 0.00000 -0.00004 2.05447 R11 2.53759 0.00022 0.00022 0.00031 0.00053 2.53812 R12 2.05421 -0.00001 0.00002 -0.00006 -0.00005 2.05416 R13 2.77234 -0.00005 -0.00040 0.00032 -0.00009 2.77225 R14 2.05416 0.00003 0.00002 -0.00002 0.00000 2.05416 A1 1.91250 -0.00001 0.00003 -0.00026 -0.00023 1.91227 A2 1.91965 0.00001 0.00003 -0.00006 -0.00004 1.91961 A3 1.95368 -0.00005 -0.00062 0.00019 -0.00040 1.95328 A4 1.84904 0.00000 0.00013 -0.00006 0.00008 1.84912 A5 1.89132 0.00002 0.00004 -0.00013 -0.00009 1.89123 A6 1.93441 0.00003 0.00042 0.00029 0.00069 1.93510 A7 1.91246 -0.00002 0.00005 -0.00033 -0.00028 1.91217 A8 1.91968 -0.00003 -0.00001 0.00006 0.00003 1.91971 A9 1.95328 0.00006 -0.00050 0.00067 0.00021 1.95349 A10 1.84898 0.00002 0.00019 0.00002 0.00021 1.84919 A11 1.89164 -0.00004 0.00002 -0.00061 -0.00059 1.89105 A12 1.93460 0.00000 0.00028 0.00013 0.00040 1.93500 A13 2.07170 0.00000 0.00029 -0.00025 0.00004 2.07174 A14 2.10115 0.00008 -0.00018 0.00047 0.00031 2.10146 A15 2.10839 -0.00009 -0.00017 -0.00039 -0.00056 2.10783 A16 2.07165 0.00000 0.00030 -0.00016 0.00015 2.07180 A17 2.10162 -0.00005 -0.00029 -0.00006 -0.00033 2.10129 A18 2.10791 0.00005 -0.00009 0.00019 0.00011 2.10802 A19 2.10619 0.00002 -0.00003 -0.00014 -0.00016 2.10603 A20 2.10644 0.00007 0.00004 0.00065 0.00069 2.10713 A21 2.07038 -0.00008 -0.00002 -0.00052 -0.00054 2.06984 A22 2.10739 -0.00010 -0.00028 -0.00049 -0.00077 2.10662 A23 2.10630 0.00000 -0.00003 -0.00001 -0.00004 2.10626 A24 2.06928 0.00010 0.00032 0.00054 0.00086 2.07014 D1 -2.82133 -0.00002 -0.00308 0.00112 -0.00196 -2.82329 D2 -0.79550 -0.00002 -0.00283 0.00098 -0.00185 -0.79735 D3 1.36302 0.00000 -0.00283 0.00167 -0.00117 1.36185 D4 -0.79541 -0.00001 -0.00289 0.00087 -0.00202 -0.79743 D5 1.23042 -0.00002 -0.00264 0.00073 -0.00191 1.22850 D6 -2.89425 0.00001 -0.00264 0.00141 -0.00123 -2.89547 D7 1.36313 0.00000 -0.00276 0.00132 -0.00144 1.36169 D8 -2.89422 -0.00001 -0.00252 0.00119 -0.00133 -2.89555 D9 -0.73570 0.00002 -0.00252 0.00187 -0.00065 -0.73635 D10 -2.68554 -0.00002 0.00151 -0.00158 -0.00007 -2.68561 D11 0.52349 0.00000 0.00200 -0.00099 0.00101 0.52451 D12 1.48661 0.00001 0.00183 -0.00129 0.00053 1.48714 D13 -1.58754 0.00002 0.00231 -0.00071 0.00161 -1.58593 D14 -0.53531 -0.00002 0.00141 -0.00131 0.00010 -0.53521 D15 2.67372 0.00000 0.00189 -0.00073 0.00118 2.67490 D16 -2.68426 -0.00001 0.00136 -0.00396 -0.00260 -2.68686 D17 0.52381 0.00001 0.00189 -0.00102 0.00087 0.52468 D18 1.48799 -0.00001 0.00158 -0.00357 -0.00199 1.48600 D19 -1.58713 0.00002 0.00211 -0.00063 0.00148 -1.58565 D20 -0.53415 -0.00001 0.00119 -0.00331 -0.00212 -0.53626 D21 2.67392 0.00001 0.00172 -0.00037 0.00135 2.67527 D22 -0.03235 -0.00001 -0.00043 -0.00080 -0.00123 -0.03358 D23 3.08679 0.00005 0.00011 0.00116 0.00126 3.08805 D24 -3.10606 0.00002 0.00010 0.00220 0.00229 -3.10377 D25 0.01308 0.00007 0.00063 0.00415 0.00478 0.01786 D26 3.08941 -0.00004 -0.00066 -0.00129 -0.00194 3.08747 D27 -0.03192 -0.00004 -0.00057 -0.00096 -0.00153 -0.03345 D28 0.01667 -0.00002 -0.00017 -0.00067 -0.00084 0.01583 D29 -3.10466 -0.00002 -0.00008 -0.00035 -0.00043 -3.10509 D30 -0.24252 0.00004 -0.00029 0.00195 0.00166 -0.24086 D31 2.92105 -0.00001 -0.00081 0.00004 -0.00077 2.92029 D32 2.91893 0.00004 -0.00020 0.00227 0.00207 2.92099 D33 -0.20069 -0.00001 -0.00072 0.00036 -0.00036 -0.20105 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003074 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-9.923320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761087 -0.677232 -0.004071 2 6 0 2.300199 -0.664854 -0.008218 3 1 0 2.676616 -1.279274 0.826673 4 1 0 2.676060 -1.136739 -0.922611 5 1 0 0.386520 -0.355428 -0.990168 6 1 0 0.395265 -1.700051 0.137711 7 6 0 2.853905 0.733751 0.142753 8 1 0 3.840823 0.950715 -0.258398 9 6 0 0.192224 0.248800 1.046758 10 1 0 -0.794175 0.036127 1.451415 11 6 0 0.861022 1.354918 1.411688 12 1 0 0.433292 2.049824 2.129849 13 6 0 2.172084 1.664145 0.830641 14 1 0 2.588527 2.656413 0.984193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539167 0.000000 3 H 2.172979 1.102835 0.000000 4 H 2.173012 1.095473 1.755082 0.000000 5 H 1.102836 2.173048 3.065770 2.420125 0.000000 6 H 1.095484 2.172947 2.419976 2.577524 1.755049 7 C 2.528303 1.511780 2.133412 2.159945 2.925373 8 H 3.492802 2.246369 2.739637 2.480991 3.764798 9 C 1.511748 2.528101 2.925004 3.459418 2.133521 10 H 2.246366 3.492428 3.763903 4.365105 2.740197 11 C 2.478709 2.857769 3.252321 3.866740 2.986528 12 H 3.478204 3.927614 4.220624 4.949920 3.939788 13 C 2.858269 2.478777 2.986349 3.342579 3.253038 14 H 3.928026 3.478337 3.939824 4.246360 4.221152 6 7 8 9 10 6 H 0.000000 7 C 3.459527 0.000000 8 H 4.365241 1.087200 0.000000 9 C 2.160002 2.852533 3.938069 0.000000 10 H 2.480906 3.937989 5.024255 1.087180 0.000000 11 C 3.342572 2.442873 3.439736 1.343117 2.116711 12 H 4.246366 3.397053 4.303840 2.115393 2.453961 13 C 3.867175 1.343020 2.116525 2.443308 3.440129 14 H 4.950324 2.115438 2.453912 3.397467 4.304284 11 12 13 14 11 C 0.000000 12 H 1.087015 0.000000 13 C 1.467010 2.204561 0.000000 14 H 2.204748 2.515058 1.087014 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200164 -0.722946 -0.239643 2 6 0 1.189693 0.739686 0.239557 3 1 0 1.354034 0.772268 1.329592 4 1 0 2.027132 1.286302 -0.207619 5 1 0 1.365194 -0.753285 -1.329639 6 1 0 2.045288 -1.257473 0.207718 7 6 0 -0.123660 1.423934 -0.064395 8 1 0 -0.134059 2.504499 -0.183869 9 6 0 -0.103380 -1.425621 0.064335 10 1 0 -0.098401 -2.506065 0.185067 11 6 0 -1.254549 -0.734836 0.104223 12 1 0 -2.200556 -1.243057 0.272698 13 6 0 -1.265029 0.717255 -0.104203 14 1 0 -2.218070 1.211980 -0.273197 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568352 5.0450991 2.6754028 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6330377718 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000024 0.000002 -0.011576 Ang= -1.33 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962440 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038443 -0.000024742 -0.000030408 2 6 -0.000012696 -0.000016514 0.000008875 3 1 -0.000001849 0.000004179 -0.000012151 4 1 0.000007008 0.000004581 0.000006196 5 1 0.000004154 0.000001678 0.000014354 6 1 -0.000010043 0.000015662 0.000003622 7 6 0.000080850 -0.000025177 0.000040047 8 1 -0.000016747 0.000004733 -0.000050014 9 6 0.000063874 0.000061030 0.000014327 10 1 -0.000010596 0.000008243 0.000004052 11 6 -0.000071762 -0.000001301 -0.000026669 12 1 0.000003410 0.000010991 0.000020485 13 6 -0.000076445 -0.000045111 -0.000032707 14 1 0.000002398 0.000001747 0.000039991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080850 RMS 0.000031300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076834 RMS 0.000018454 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 13 14 15 16 DE= -3.92D-07 DEPred=-9.92D-07 R= 3.95D-01 Trust test= 3.95D-01 RLast= 9.92D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00720 0.01145 0.01618 0.01992 Eigenvalues --- 0.02567 0.02829 0.03991 0.04105 0.04536 Eigenvalues --- 0.05519 0.06895 0.07383 0.08371 0.08746 Eigenvalues --- 0.09307 0.09536 0.10432 0.10934 0.17076 Eigenvalues --- 0.17544 0.19192 0.23908 0.24784 0.27381 Eigenvalues --- 0.28211 0.28239 0.29083 0.29880 0.30624 Eigenvalues --- 0.38811 0.39146 0.39307 0.39724 0.55372 Eigenvalues --- 0.56363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.13994737D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74150 0.26073 -0.00408 0.00191 -0.00006 Iteration 1 RMS(Cart)= 0.00034501 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90860 -0.00001 0.00012 -0.00022 -0.00011 2.90850 R2 2.08406 -0.00001 -0.00008 0.00004 -0.00004 2.08402 R3 2.07017 -0.00001 -0.00002 -0.00002 -0.00004 2.07013 R4 2.85679 0.00003 0.00012 -0.00002 0.00011 2.85690 R5 2.08406 -0.00001 -0.00005 0.00001 -0.00005 2.08401 R6 2.07014 0.00000 -0.00001 -0.00001 -0.00001 2.07013 R7 2.85685 -0.00001 0.00003 0.00004 0.00007 2.85692 R8 2.05451 0.00000 -0.00002 0.00002 0.00000 2.05450 R9 2.53794 0.00005 0.00011 -0.00006 0.00004 2.53798 R10 2.05447 0.00001 0.00001 0.00003 0.00004 2.05451 R11 2.53812 -0.00008 -0.00013 0.00001 -0.00012 2.53800 R12 2.05416 0.00002 0.00001 0.00002 0.00004 2.05420 R13 2.77225 -0.00002 0.00005 -0.00005 0.00000 2.77225 R14 2.05416 0.00001 0.00000 0.00005 0.00005 2.05421 A1 1.91227 0.00000 0.00006 -0.00009 -0.00003 1.91223 A2 1.91961 0.00000 0.00002 0.00016 0.00019 1.91979 A3 1.95328 0.00002 0.00009 -0.00001 0.00007 1.95336 A4 1.84912 0.00000 -0.00002 0.00006 0.00004 1.84916 A5 1.89123 -0.00001 0.00003 -0.00013 -0.00010 1.89113 A6 1.93510 -0.00001 -0.00018 0.00001 -0.00017 1.93493 A7 1.91217 0.00001 0.00007 0.00001 0.00007 1.91225 A8 1.91971 0.00001 0.00000 0.00008 0.00008 1.91979 A9 1.95349 -0.00002 -0.00006 -0.00005 -0.00011 1.95338 A10 1.84919 -0.00001 -0.00005 0.00002 -0.00003 1.84916 A11 1.89105 0.00000 0.00015 -0.00013 0.00002 1.89107 A12 1.93500 0.00000 -0.00012 0.00008 -0.00003 1.93496 A13 2.07174 0.00000 -0.00001 0.00008 0.00007 2.07181 A14 2.10146 -0.00003 -0.00008 -0.00008 -0.00016 2.10130 A15 2.10783 0.00003 0.00015 0.00004 0.00019 2.10801 A16 2.07180 0.00000 -0.00003 -0.00002 -0.00005 2.07175 A17 2.10129 0.00002 0.00007 0.00000 0.00007 2.10135 A18 2.10802 -0.00002 -0.00001 -0.00001 -0.00003 2.10800 A19 2.10603 0.00003 0.00006 0.00024 0.00030 2.10633 A20 2.10713 -0.00004 -0.00016 -0.00011 -0.00027 2.10686 A21 2.06984 0.00001 0.00010 -0.00013 -0.00003 2.06981 A22 2.10662 0.00005 0.00017 0.00012 0.00029 2.10691 A23 2.10626 -0.00001 0.00003 -0.00004 -0.00001 2.10625 A24 2.07014 -0.00004 -0.00022 -0.00007 -0.00029 2.06984 D1 -2.82329 0.00000 0.00044 -0.00068 -0.00024 -2.82353 D2 -0.79735 0.00000 0.00043 -0.00061 -0.00018 -0.79754 D3 1.36185 0.00000 0.00024 -0.00049 -0.00025 1.36161 D4 -0.79743 0.00000 0.00047 -0.00057 -0.00010 -0.79753 D5 1.22850 0.00001 0.00045 -0.00050 -0.00005 1.22846 D6 -2.89547 0.00000 0.00026 -0.00037 -0.00011 -2.89558 D7 1.36169 0.00000 0.00031 -0.00044 -0.00013 1.36156 D8 -2.89555 0.00001 0.00029 -0.00037 -0.00008 -2.89564 D9 -0.73635 0.00000 0.00011 -0.00025 -0.00014 -0.73649 D10 -2.68561 0.00000 0.00018 -0.00027 -0.00009 -2.68570 D11 0.52451 0.00000 -0.00023 0.00036 0.00013 0.52464 D12 1.48714 0.00000 0.00003 -0.00006 -0.00003 1.48711 D13 -1.58593 0.00000 -0.00037 0.00057 0.00020 -1.58573 D14 -0.53521 0.00001 0.00014 -0.00006 0.00008 -0.53514 D15 2.67490 0.00001 -0.00027 0.00057 0.00030 2.67520 D16 -2.68686 0.00001 0.00077 0.00083 0.00160 -2.68526 D17 0.52468 0.00000 -0.00018 0.00021 0.00003 0.52471 D18 1.48600 0.00001 0.00061 0.00094 0.00156 1.48756 D19 -1.58565 -0.00001 -0.00033 0.00033 0.00000 -1.58565 D20 -0.53626 0.00001 0.00064 0.00095 0.00160 -0.53467 D21 2.67527 -0.00001 -0.00030 0.00034 0.00004 2.67531 D22 -0.03358 0.00000 0.00031 -0.00024 0.00008 -0.03351 D23 3.08805 -0.00001 -0.00032 0.00011 -0.00021 3.08785 D24 -3.10377 -0.00002 -0.00065 -0.00087 -0.00151 -3.10528 D25 0.01786 -0.00003 -0.00128 -0.00052 -0.00179 0.01607 D26 3.08747 0.00001 0.00057 -0.00050 0.00006 3.08753 D27 -0.03345 0.00000 0.00040 -0.00039 0.00001 -0.03344 D28 0.01583 0.00001 0.00016 0.00014 0.00030 0.01612 D29 -3.10509 0.00000 -0.00001 0.00025 0.00024 -3.10485 D30 -0.24086 0.00000 -0.00045 0.00035 -0.00010 -0.24096 D31 2.92029 0.00001 0.00017 0.00001 0.00017 2.92046 D32 2.92099 0.00000 -0.00061 0.00046 -0.00016 2.92083 D33 -0.20105 0.00000 0.00000 0.00011 0.00011 -0.20093 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.262873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761249 -0.677200 -0.004071 2 6 0 2.300307 -0.665013 -0.008048 3 1 0 2.676620 -1.279393 0.826886 4 1 0 2.676289 -1.136942 -0.922360 5 1 0 0.386869 -0.355185 -0.990148 6 1 0 0.395099 -1.699890 0.137627 7 6 0 2.854033 0.733628 0.142887 8 1 0 3.840368 0.951005 -0.259465 9 6 0 0.192259 0.248839 1.046765 10 1 0 -0.794283 0.036210 1.451155 11 6 0 0.860910 1.354931 1.411808 12 1 0 0.433332 2.049945 2.129984 13 6 0 2.171997 1.663950 0.830705 14 1 0 2.588399 2.656228 0.984487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539111 0.000000 3 H 2.172964 1.102809 0.000000 4 H 2.173016 1.095466 1.755036 0.000000 5 H 1.102816 2.172961 3.065735 2.420162 0.000000 6 H 1.095464 2.173018 2.420173 2.577657 1.755044 7 C 2.528196 1.511817 2.133443 2.159948 2.925095 8 H 3.492456 2.246445 2.740281 2.480732 3.763866 9 C 1.511805 2.528165 2.925045 3.459516 2.133479 10 H 2.246400 3.492488 3.763999 4.365172 2.740122 11 C 2.478750 2.857977 3.252476 3.866960 2.986404 12 H 3.478367 3.927820 4.220769 4.950142 3.939801 13 C 2.857979 2.478717 2.986289 3.342535 3.252552 14 H 3.927781 3.478328 3.939763 4.246402 4.220726 6 7 8 9 10 6 H 0.000000 7 C 3.459537 0.000000 8 H 4.365181 1.087197 0.000000 9 C 2.159912 2.852552 3.938016 0.000000 10 H 2.480731 3.938040 5.024247 1.087201 0.000000 11 C 3.342522 2.443095 3.439983 1.343053 2.116657 12 H 4.246435 3.397210 4.304071 2.115529 2.454175 13 C 3.866930 1.343043 2.116653 2.443069 3.439958 14 H 4.950102 2.115477 2.454104 3.397188 4.304046 11 12 13 14 11 C 0.000000 12 H 1.087034 0.000000 13 C 1.467011 2.204558 0.000000 14 H 2.204585 2.514768 1.087040 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195001 -0.731224 -0.239684 2 6 0 1.194923 0.731328 0.239695 3 1 0 1.359449 0.762672 1.329712 4 1 0 2.036183 1.272114 -0.207381 5 1 0 1.359602 -0.762543 -1.329697 6 1 0 2.036273 -1.271944 0.207445 7 6 0 -0.113603 1.424830 -0.064292 8 1 0 -0.116217 2.505284 -0.185165 9 6 0 -0.113461 -1.424823 0.064292 10 1 0 -0.116001 -2.505326 0.184758 11 6 0 -1.259768 -0.726127 0.104242 12 1 0 -2.209428 -1.227518 0.272757 13 6 0 -1.259822 0.726006 -0.104162 14 1 0 -2.209475 1.227321 -0.272976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568452 5.0451416 2.6754539 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6338011730 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000010 -0.000004 0.003514 Ang= -0.40 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962496 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003553 0.000002544 -0.000001968 2 6 0.000010938 -0.000005311 0.000005746 3 1 -0.000001613 -0.000004494 0.000000777 4 1 0.000000643 0.000001303 0.000000576 5 1 -0.000002240 0.000000548 0.000002526 6 1 0.000001130 -0.000002005 -0.000001544 7 6 -0.000012785 -0.000002587 -0.000012043 8 1 0.000003947 -0.000003494 0.000009373 9 6 -0.000007111 0.000010989 0.000000390 10 1 0.000001547 0.000002139 0.000000196 11 6 0.000012498 0.000002674 -0.000017463 12 1 -0.000003951 -0.000006925 0.000005957 13 6 -0.000007451 0.000007089 0.000004119 14 1 0.000000895 -0.000002469 0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017463 RMS 0.000006107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010540 RMS 0.000003210 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 13 14 15 16 17 DE= -5.61D-08 DEPred=-1.26D-07 R= 4.44D-01 Trust test= 4.44D-01 RLast= 3.78D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 -1 1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00287 0.00819 0.01147 0.01647 0.01894 Eigenvalues --- 0.02621 0.02868 0.03962 0.04086 0.04522 Eigenvalues --- 0.05481 0.06850 0.07382 0.08349 0.08762 Eigenvalues --- 0.09372 0.09707 0.10525 0.10943 0.17040 Eigenvalues --- 0.17679 0.19262 0.24015 0.24684 0.27380 Eigenvalues --- 0.28213 0.28240 0.29074 0.29927 0.30332 Eigenvalues --- 0.38797 0.39124 0.39310 0.39726 0.55870 Eigenvalues --- 0.56066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.73385 0.19309 0.07204 0.00047 0.00055 Iteration 1 RMS(Cart)= 0.00009996 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90850 0.00000 0.00006 -0.00005 0.00002 2.90851 R2 2.08402 0.00000 -0.00001 0.00000 -0.00001 2.08401 R3 2.07013 0.00000 0.00001 0.00000 0.00001 2.07013 R4 2.85690 0.00000 0.00001 0.00001 0.00002 2.85691 R5 2.08401 0.00000 0.00000 0.00001 0.00001 2.08402 R6 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R7 2.85692 0.00000 -0.00001 -0.00001 -0.00002 2.85690 R8 2.05450 0.00000 0.00000 0.00001 0.00000 2.05451 R9 2.53798 0.00000 0.00002 -0.00002 0.00000 2.53799 R10 2.05451 0.00000 -0.00001 0.00000 -0.00001 2.05451 R11 2.53800 -0.00001 -0.00001 -0.00001 -0.00001 2.53799 R12 2.05420 0.00000 -0.00001 0.00001 0.00001 2.05420 R13 2.77225 -0.00001 0.00000 -0.00005 -0.00005 2.77220 R14 2.05421 0.00000 -0.00001 0.00001 -0.00001 2.05420 A1 1.91223 0.00000 0.00003 0.00001 0.00004 1.91227 A2 1.91979 0.00000 -0.00005 0.00002 -0.00003 1.91977 A3 1.95336 0.00000 0.00001 0.00001 0.00001 1.95337 A4 1.84916 0.00000 -0.00002 0.00001 -0.00001 1.84915 A5 1.89113 0.00000 0.00004 -0.00006 -0.00002 1.89111 A6 1.93493 0.00000 -0.00001 0.00001 0.00000 1.93493 A7 1.91225 0.00000 0.00000 0.00000 0.00001 1.91225 A8 1.91979 0.00000 -0.00002 0.00001 -0.00001 1.91978 A9 1.95338 -0.00001 0.00001 -0.00002 -0.00001 1.95337 A10 1.84916 0.00000 -0.00001 0.00000 0.00000 1.84915 A11 1.89107 0.00000 0.00004 -0.00001 0.00003 1.89111 A12 1.93496 0.00000 -0.00003 0.00001 -0.00002 1.93495 A13 2.07181 0.00000 -0.00002 -0.00002 -0.00004 2.07177 A14 2.10130 0.00001 0.00002 0.00003 0.00005 2.10136 A15 2.10801 0.00000 -0.00001 -0.00002 -0.00003 2.10798 A16 2.07175 0.00000 0.00001 0.00002 0.00003 2.07178 A17 2.10135 0.00000 0.00000 0.00000 0.00000 2.10136 A18 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A19 2.10633 -0.00001 -0.00007 -0.00001 -0.00008 2.10626 A20 2.10686 0.00000 0.00003 0.00000 0.00003 2.10689 A21 2.06981 0.00001 0.00004 0.00001 0.00005 2.06986 A22 2.10691 0.00000 -0.00003 0.00000 -0.00003 2.10689 A23 2.10625 0.00000 0.00000 0.00000 0.00001 2.10626 A24 2.06984 0.00000 0.00002 -0.00001 0.00001 2.06986 D1 -2.82353 0.00000 0.00021 -0.00006 0.00015 -2.82338 D2 -0.79754 0.00000 0.00019 -0.00005 0.00014 -0.79739 D3 1.36161 0.00000 0.00015 -0.00004 0.00011 1.36172 D4 -0.79753 0.00000 0.00018 -0.00004 0.00014 -0.79739 D5 1.22846 0.00000 0.00016 -0.00002 0.00014 1.22860 D6 -2.89558 0.00000 0.00012 -0.00002 0.00010 -2.89548 D7 1.36156 0.00000 0.00014 0.00000 0.00014 1.36170 D8 -2.89564 0.00000 0.00012 0.00001 0.00014 -2.89550 D9 -0.73649 0.00000 0.00008 0.00002 0.00010 -0.73639 D10 -2.68570 0.00000 0.00006 0.00007 0.00013 -2.68557 D11 0.52464 0.00000 -0.00011 0.00007 -0.00003 0.52461 D12 1.48711 0.00000 0.00000 0.00009 0.00009 1.48720 D13 -1.58573 0.00000 -0.00017 0.00010 -0.00007 -1.58581 D14 -0.53514 0.00000 0.00000 0.00011 0.00011 -0.53503 D15 2.67520 0.00000 -0.00017 0.00012 -0.00005 2.67515 D16 -2.68526 0.00000 -0.00021 -0.00016 -0.00037 -2.68564 D17 0.52471 0.00000 -0.00007 -0.00002 -0.00009 0.52463 D18 1.48756 0.00000 -0.00025 -0.00015 -0.00040 1.48716 D19 -1.58565 0.00000 -0.00011 -0.00001 -0.00011 -1.58576 D20 -0.53467 0.00000 -0.00025 -0.00015 -0.00041 -0.53507 D21 2.67531 0.00000 -0.00011 -0.00001 -0.00012 2.67519 D22 -0.03351 0.00000 0.00007 -0.00005 0.00002 -0.03349 D23 3.08785 0.00000 -0.00002 -0.00018 -0.00021 3.08764 D24 -3.10528 0.00000 0.00022 0.00009 0.00031 -3.10497 D25 0.01607 0.00000 0.00012 -0.00004 0.00009 0.01615 D26 3.08753 0.00000 0.00013 0.00011 0.00024 3.08777 D27 -0.03344 0.00000 0.00011 -0.00014 -0.00003 -0.03347 D28 0.01612 0.00000 -0.00004 0.00012 0.00008 0.01620 D29 -3.10485 0.00000 -0.00006 -0.00013 -0.00019 -3.10504 D30 -0.24096 0.00000 -0.00010 0.00013 0.00004 -0.24092 D31 2.92046 0.00000 -0.00001 0.00027 0.00026 2.92072 D32 2.92083 0.00000 -0.00012 -0.00011 -0.00023 2.92061 D33 -0.20093 0.00000 -0.00003 0.00002 0.00000 -0.20094 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-7.497334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1028 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1028 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,13) 1.343 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3431 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.467 -DE/DX = 0.0 ! ! R14 R(13,14) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.563 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9961 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9191 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.9493 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.3539 -DE/DX = 0.0 ! ! A6 A(6,1,9) 110.8633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5636 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9958 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.9205 -DE/DX = 0.0 ! ! A10 A(3,2,4) 105.9489 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.3506 -DE/DX = 0.0 ! ! A12 A(4,2,7) 110.8652 -DE/DX = 0.0 ! ! A13 A(2,7,8) 118.7058 -DE/DX = 0.0 ! ! A14 A(2,7,13) 120.3958 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.7803 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.7026 -DE/DX = 0.0 ! ! A17 A(1,9,11) 120.3987 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.7794 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.684 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7144 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5914 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7173 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.6794 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5934 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.7761 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -45.6955 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 78.0145 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -45.6952 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 70.3854 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -165.9046 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 78.0116 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) -165.9077 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) -42.1978 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -153.8791 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 30.0597 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 85.2053 -DE/DX = 0.0 ! ! D13 D(5,1,9,11) -90.8559 -DE/DX = 0.0 ! ! D14 D(6,1,9,10) -30.661 -DE/DX = 0.0 ! ! D15 D(6,1,9,11) 153.2778 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -153.8542 -DE/DX = 0.0 ! ! D17 D(1,2,7,13) 30.0639 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) 85.2308 -DE/DX = 0.0 ! ! D19 D(3,2,7,13) -90.8511 -DE/DX = 0.0 ! ! D20 D(4,2,7,8) -30.6342 -DE/DX = 0.0 ! ! D21 D(4,2,7,13) 153.2839 -DE/DX = 0.0 ! ! D22 D(2,7,13,11) -1.9198 -DE/DX = 0.0 ! ! D23 D(2,7,13,14) 176.9206 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.9197 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.9207 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.9024 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -1.916 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.9238 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.8947 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.8058 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3301 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3515 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761249 -0.677200 -0.004071 2 6 0 2.300307 -0.665013 -0.008048 3 1 0 2.676620 -1.279393 0.826886 4 1 0 2.676289 -1.136942 -0.922360 5 1 0 0.386869 -0.355185 -0.990148 6 1 0 0.395099 -1.699890 0.137627 7 6 0 2.854033 0.733628 0.142887 8 1 0 3.840368 0.951005 -0.259465 9 6 0 0.192259 0.248839 1.046765 10 1 0 -0.794283 0.036210 1.451155 11 6 0 0.860910 1.354931 1.411808 12 1 0 0.433332 2.049945 2.129984 13 6 0 2.171997 1.663950 0.830705 14 1 0 2.588399 2.656228 0.984487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539111 0.000000 3 H 2.172964 1.102809 0.000000 4 H 2.173016 1.095466 1.755036 0.000000 5 H 1.102816 2.172961 3.065735 2.420162 0.000000 6 H 1.095464 2.173018 2.420173 2.577657 1.755044 7 C 2.528196 1.511817 2.133443 2.159948 2.925095 8 H 3.492456 2.246445 2.740281 2.480732 3.763866 9 C 1.511805 2.528165 2.925045 3.459516 2.133479 10 H 2.246400 3.492488 3.763999 4.365172 2.740122 11 C 2.478750 2.857977 3.252476 3.866960 2.986404 12 H 3.478367 3.927820 4.220769 4.950142 3.939801 13 C 2.857979 2.478717 2.986289 3.342535 3.252552 14 H 3.927781 3.478328 3.939763 4.246402 4.220726 6 7 8 9 10 6 H 0.000000 7 C 3.459537 0.000000 8 H 4.365181 1.087197 0.000000 9 C 2.159912 2.852552 3.938016 0.000000 10 H 2.480731 3.938040 5.024247 1.087201 0.000000 11 C 3.342522 2.443095 3.439983 1.343053 2.116657 12 H 4.246435 3.397210 4.304071 2.115529 2.454175 13 C 3.866930 1.343043 2.116653 2.443069 3.439958 14 H 4.950102 2.115477 2.454104 3.397188 4.304046 11 12 13 14 11 C 0.000000 12 H 1.087034 0.000000 13 C 1.467011 2.204558 0.000000 14 H 2.204585 2.514768 1.087040 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195001 -0.731224 -0.239684 2 6 0 1.194923 0.731328 0.239695 3 1 0 1.359449 0.762672 1.329712 4 1 0 2.036183 1.272114 -0.207381 5 1 0 1.359602 -0.762543 -1.329697 6 1 0 2.036273 -1.271944 0.207445 7 6 0 -0.113603 1.424830 -0.064292 8 1 0 -0.116217 2.505284 -0.185165 9 6 0 -0.113461 -1.424823 0.064292 10 1 0 -0.116001 -2.505326 0.184758 11 6 0 -1.259768 -0.726127 0.104242 12 1 0 -2.209428 -1.227518 0.272757 13 6 0 -1.259822 0.726006 -0.104162 14 1 0 -2.209475 1.227321 -0.272976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568452 5.0451416 2.6754539 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49984 -0.48213 -0.43681 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01786 0.08650 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16849 0.17367 0.19481 0.21190 Alpha virt. eigenvalues -- 0.23339 0.25559 0.26914 0.34027 0.40647 Alpha virt. eigenvalues -- 0.47903 0.48110 0.52934 0.55094 0.57772 Alpha virt. eigenvalues -- 0.58453 0.59688 0.60725 0.63626 0.63945 Alpha virt. eigenvalues -- 0.64085 0.65978 0.71866 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83001 0.83469 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89223 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05028 1.05065 1.06344 1.16374 1.24384 Alpha virt. eigenvalues -- 1.31160 1.33497 1.37072 1.40891 1.43130 Alpha virt. eigenvalues -- 1.48108 1.52356 1.65260 1.69652 1.77019 Alpha virt. eigenvalues -- 1.80173 1.83315 1.86678 1.87805 1.88008 Alpha virt. eigenvalues -- 1.90219 1.95494 1.99589 2.02492 2.03014 Alpha virt. eigenvalues -- 2.09181 2.12282 2.17137 2.18194 2.24935 Alpha virt. eigenvalues -- 2.32220 2.33287 2.34751 2.37993 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45560 2.46527 2.47868 2.49264 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59540 2.63507 2.66712 Alpha virt. eigenvalues -- 2.67305 2.70334 2.81990 2.83176 2.88515 Alpha virt. eigenvalues -- 2.89209 3.01494 3.02777 3.25003 3.26119 Alpha virt. eigenvalues -- 3.27029 3.27706 3.31621 3.43018 3.48092 Alpha virt. eigenvalues -- 3.52697 3.76955 4.15473 4.22625 4.31371 Alpha virt. eigenvalues -- 4.51371 4.52836 4.76387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.70730 -0.69629 -0.03102 0.01233 0.00246 2 2S 0.03554 -0.03538 -0.00172 0.00050 0.00007 3 2PX -0.00003 -0.00002 0.00019 0.00000 0.00006 4 2PY -0.00003 -0.00001 0.00001 -0.00015 0.00001 5 2PZ -0.00006 0.00001 -0.00002 0.00009 0.00002 6 3S -0.01115 0.01851 0.00378 -0.00151 -0.00070 7 3PX 0.00123 -0.00140 -0.00202 0.00025 0.00020 8 3PY 0.00107 0.00213 -0.00014 0.00049 0.00005 9 3PZ 0.00015 0.00113 0.00014 -0.00072 -0.00019 10 4XX -0.00637 0.00606 -0.00005 -0.00003 0.00004 11 4YY -0.00661 0.00597 0.00003 -0.00003 0.00000 12 4ZZ -0.00626 0.00594 0.00012 -0.00012 -0.00005 13 4XY -0.00012 0.00008 -0.00014 0.00003 0.00004 14 4XZ 0.00004 -0.00007 0.00006 -0.00002 -0.00003 15 4YZ -0.00012 -0.00002 0.00005 0.00001 -0.00001 16 2 C 1S 0.69618 0.70741 -0.00949 -0.03198 0.00243 17 2S 0.03497 0.03594 -0.00067 -0.00166 0.00007 18 2PX -0.00003 0.00002 0.00011 0.00015 0.00006 19 2PY 0.00003 -0.00001 0.00011 -0.00010 -0.00001 20 2PZ 0.00006 0.00002 -0.00006 0.00008 -0.00002 21 3S -0.01085 -0.01868 0.00115 0.00390 -0.00065 22 3PX 0.00121 0.00142 -0.00105 -0.00175 0.00019 23 3PY -0.00110 0.00212 -0.00030 0.00042 -0.00006 24 3PZ -0.00017 0.00113 0.00049 -0.00056 0.00018 25 4XX -0.00627 -0.00616 -0.00005 -0.00002 0.00003 26 4YY -0.00651 -0.00608 -0.00001 0.00004 0.00000 27 4ZZ -0.00617 -0.00604 -0.00002 0.00017 -0.00005 28 4XY 0.00012 0.00008 0.00006 0.00013 -0.00004 29 4XZ -0.00004 -0.00007 -0.00002 -0.00006 0.00003 30 4YZ -0.00012 0.00002 0.00004 0.00004 -0.00001 31 3 H 1S -0.00011 0.00016 -0.00018 -0.00014 -0.00001 32 2S 0.00204 0.00184 -0.00005 0.00049 -0.00007 33 3PX -0.00004 -0.00002 0.00001 -0.00006 0.00004 34 3PY -0.00006 -0.00001 0.00007 0.00004 -0.00001 35 3PZ 0.00014 0.00020 -0.00004 -0.00008 -0.00001 36 4 H 1S -0.00014 0.00009 0.00008 -0.00006 0.00003 37 2S 0.00160 0.00199 0.00059 0.00000 0.00014 38 3PX 0.00010 0.00010 -0.00005 -0.00004 -0.00002 39 3PY 0.00008 0.00007 -0.00003 0.00000 0.00000 40 3PZ -0.00010 -0.00014 0.00000 0.00004 -0.00001 41 5 H 1S -0.00011 -0.00016 -0.00022 -0.00005 0.00000 42 2S 0.00207 -0.00180 0.00035 -0.00034 -0.00008 43 3PX -0.00004 0.00002 -0.00004 0.00005 0.00004 44 3PY 0.00006 -0.00001 -0.00007 -0.00003 0.00001 45 3PZ -0.00014 0.00020 0.00009 -0.00002 0.00001 46 6 H 1S -0.00014 -0.00009 0.00000 0.00010 0.00003 47 2S 0.00163 -0.00197 0.00036 0.00046 0.00014 48 3PX 0.00010 -0.00010 -0.00006 -0.00002 -0.00002 49 3PY -0.00008 0.00007 0.00002 0.00002 0.00000 50 3PZ 0.00010 -0.00013 -0.00003 0.00002 0.00001 51 7 C 1S 0.02220 0.02466 0.32018 0.92749 -0.10935 52 2S 0.00080 0.00111 0.01591 0.04608 -0.00589 53 2PX -0.00013 -0.00006 0.00002 0.00012 0.00021 54 2PY 0.00013 -0.00001 -0.00003 -0.00006 0.00017 55 2PZ -0.00001 -0.00003 0.00000 0.00004 -0.00002 56 3S 0.00320 0.00433 -0.00487 -0.01421 0.00516 57 3PX 0.00206 0.00184 0.00010 0.00006 -0.00116 58 3PY -0.00141 -0.00178 0.00112 0.00251 -0.00161 59 3PZ 0.00036 0.00046 -0.00026 -0.00040 0.00014 60 4XX -0.00050 -0.00047 -0.00291 -0.00859 0.00082 61 4YY -0.00031 -0.00033 -0.00292 -0.00846 0.00081 62 4ZZ -0.00041 -0.00031 -0.00307 -0.00887 0.00091 63 4XY 0.00008 0.00013 0.00006 0.00013 -0.00002 64 4XZ -0.00003 -0.00007 -0.00001 0.00004 -0.00002 65 4YZ 0.00005 -0.00005 -0.00001 -0.00005 0.00001 66 8 H 1S -0.00006 -0.00006 -0.00019 -0.00050 0.00008 67 2S 0.00042 0.00021 0.00029 0.00120 0.00017 68 3PX -0.00007 -0.00008 -0.00001 -0.00003 -0.00001 69 3PY -0.00002 0.00002 0.00009 0.00025 -0.00011 70 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 71 9 C 1S 0.02260 -0.02433 0.92673 -0.32237 -0.11081 72 2S 0.00082 -0.00110 0.04605 -0.01601 -0.00597 73 2PX -0.00013 0.00006 0.00011 -0.00006 0.00021 74 2PY -0.00013 -0.00001 0.00007 -0.00002 -0.00017 75 2PZ 0.00001 -0.00003 -0.00003 0.00003 0.00002 76 3S 0.00327 -0.00428 -0.01417 0.00496 0.00529 77 3PX 0.00208 -0.00181 0.00011 0.00004 -0.00117 78 3PY 0.00144 -0.00176 -0.00266 0.00067 0.00166 79 3PZ -0.00037 0.00045 0.00048 -0.00004 -0.00014 80 4XX -0.00051 0.00046 -0.00855 0.00303 0.00083 81 4YY -0.00031 0.00032 -0.00845 0.00294 0.00082 82 4ZZ -0.00041 0.00030 -0.00887 0.00308 0.00092 83 4XY -0.00008 0.00013 -0.00014 0.00003 0.00002 84 4XZ 0.00003 -0.00007 -0.00002 0.00003 0.00002 85 4YZ 0.00005 0.00005 -0.00004 0.00002 0.00001 86 10 H 1S -0.00006 0.00006 -0.00051 0.00015 0.00008 87 2S 0.00043 -0.00021 0.00112 -0.00052 0.00018 88 3PX -0.00007 0.00008 -0.00003 0.00001 -0.00001 89 3PY 0.00002 0.00002 -0.00025 0.00008 0.00011 90 3PZ 0.00000 -0.00001 0.00002 -0.00001 0.00000 91 11 C 1S 0.00108 -0.00178 0.14162 -0.04050 0.69858 92 2S -0.00012 -0.00019 0.00645 -0.00193 0.03468 93 2PX -0.00011 0.00000 -0.00028 0.00011 0.00005 94 2PY 0.00000 -0.00005 0.00012 -0.00016 -0.00010 95 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00001 96 3S 0.00042 0.00227 0.00382 -0.00162 -0.00835 97 3PX 0.00017 0.00094 0.00247 -0.00108 -0.00145 98 3PY -0.00039 0.00157 -0.00038 0.00011 0.00068 99 3PZ 0.00001 -0.00015 -0.00031 0.00006 0.00018 100 4XX -0.00003 -0.00004 -0.00161 0.00049 -0.00646 101 4YY 0.00001 -0.00001 -0.00162 0.00046 -0.00682 102 4ZZ -0.00012 -0.00005 -0.00153 0.00041 -0.00680 103 4XY -0.00005 0.00000 0.00004 0.00004 -0.00001 104 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 105 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00002 106 12 H 1S -0.00003 0.00007 -0.00004 -0.00002 -0.00038 107 2S 0.00014 0.00034 0.00069 -0.00016 0.00104 108 3PX 0.00002 0.00001 0.00005 -0.00003 -0.00012 109 3PY 0.00002 -0.00002 0.00004 0.00002 -0.00010 110 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 111 13 C 1S 0.00105 0.00179 0.05579 0.13636 0.68793 112 2S -0.00012 0.00019 0.00248 0.00626 0.03414 113 2PX -0.00011 0.00000 -0.00008 -0.00029 0.00005 114 2PY 0.00000 -0.00005 0.00005 -0.00020 0.00010 115 2PZ 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 116 3S 0.00046 -0.00227 0.00109 0.00400 -0.00808 117 3PX 0.00019 -0.00094 0.00068 0.00261 -0.00139 118 3PY 0.00037 0.00157 0.00015 0.00036 -0.00073 119 3PZ -0.00001 -0.00015 0.00014 0.00028 -0.00016 120 4XX -0.00003 0.00004 -0.00061 -0.00157 -0.00637 121 4YY 0.00001 0.00001 -0.00064 -0.00155 -0.00673 122 4ZZ -0.00012 0.00004 -0.00063 -0.00146 -0.00670 123 4XY 0.00005 0.00000 -0.00006 -0.00001 0.00001 124 4XZ 0.00001 0.00003 -0.00001 0.00000 0.00006 125 4YZ -0.00001 -0.00002 0.00000 0.00001 0.00002 126 14 H 1S -0.00003 -0.00007 -0.00004 -0.00002 -0.00038 127 2S 0.00015 -0.00034 0.00030 0.00064 0.00104 128 3PX 0.00002 -0.00001 0.00001 0.00006 -0.00012 129 3PY -0.00002 -0.00002 -0.00004 -0.00002 0.00010 130 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 1 1 C 1S -0.00174 -0.08922 -0.11154 -0.06265 0.10276 2 2S -0.00027 0.16709 0.21656 0.12116 -0.20813 3 2PX -0.00004 -0.03881 0.02245 -0.04401 -0.01619 4 2PY 0.00000 0.02096 0.04167 -0.06335 0.09651 5 2PZ -0.00001 0.01498 0.01206 0.00112 0.03848 6 3S 0.00322 0.12789 0.18221 0.10281 -0.20255 7 3PX -0.00099 -0.00975 0.00618 -0.00766 -0.00516 8 3PY 0.00045 0.00471 0.00646 -0.01020 0.02935 9 3PZ 0.00055 0.00085 0.00301 -0.00084 0.01324 10 4XX -0.00010 -0.00011 -0.00805 0.00451 0.00281 11 4YY -0.00005 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0.00000 0.00000 121 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 122 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 -0.00020 -0.00001 0.00000 124 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 126 14 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 127 2S -0.00022 0.00006 0.00030 0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 H 1S 0.22163 107 2S 0.12300 0.17848 108 3PX 0.00000 0.00000 0.00044 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 13 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 112 2S -0.00015 -0.00248 0.00000 0.00001 0.00000 113 2PX -0.00011 -0.00216 0.00000 0.00000 0.00000 114 2PY -0.00051 -0.00776 -0.00001 0.00005 0.00000 115 2PZ -0.00001 -0.00025 0.00000 0.00000 0.00000 116 3S -0.00426 -0.01658 -0.00004 0.00002 -0.00001 117 3PX 0.00060 0.00091 0.00000 0.00004 0.00000 118 3PY -0.00282 -0.01071 -0.00003 0.00012 0.00000 119 3PZ -0.00017 -0.00072 0.00000 0.00001 0.00001 120 4XX 0.00000 0.00019 0.00000 0.00000 0.00000 121 4YY 0.00001 -0.00022 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 123 4XY 0.00005 0.00030 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00001 -0.00073 0.00000 0.00000 0.00000 127 2S -0.00073 -0.00401 0.00000 -0.00005 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 13 C 1S 2.05300 112 2S -0.01408 0.32956 113 2PX 0.00000 0.00000 0.42097 114 2PY 0.00000 0.00000 0.00000 0.40565 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.33694 116 3S -0.02921 0.20052 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.05796 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.07410 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.12900 120 4XX -0.00131 -0.00276 0.00000 0.00000 0.00000 121 4YY -0.00129 -0.00344 0.00000 0.00000 0.00000 122 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00206 0.03256 0.07541 0.02060 0.00234 127 2S -0.00172 0.01733 0.05164 0.01396 0.00151 128 3PX -0.00021 0.00241 0.00100 0.00139 0.00015 129 3PY -0.00006 0.00064 0.00138 0.00015 0.00006 130 3PZ -0.00001 0.00007 0.00016 0.00005 0.00110 116 117 118 119 120 116 3S 0.21769 117 3PX 0.00000 0.03501 118 3PY 0.00000 0.00000 0.04847 119 3PZ 0.00000 0.00000 0.00000 0.15593 120 4XX -0.00134 0.00000 0.00000 0.00000 0.00112 121 4YY -0.00187 0.00000 0.00000 0.00000 -0.00022 122 4ZZ -0.00667 0.00000 0.00000 0.00000 0.00008 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.04014 0.02907 0.00785 0.00091 0.00216 127 2S 0.03279 0.02577 0.00802 0.00075 0.00298 128 3PX 0.00107 -0.00002 0.00021 0.00003 0.00004 129 3PY 0.00034 0.00020 0.00019 0.00002 -0.00002 130 3PZ 0.00004 0.00003 0.00001 0.00109 -0.00001 121 122 123 124 125 121 4YY 0.00137 122 4ZZ 0.00010 0.00090 123 4XY 0.00000 0.00000 0.00116 124 4XZ 0.00000 0.00000 0.00000 0.00048 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 126 14 H 1S -0.00119 -0.00074 0.00233 0.00023 0.00004 127 2S -0.00202 -0.00084 0.00060 0.00005 0.00001 128 3PX -0.00008 -0.00005 0.00003 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00001 126 127 128 129 130 126 14 H 1S 0.22163 127 2S 0.12300 0.17849 128 3PX 0.00000 0.00000 0.00044 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68507 3 2PX 0.70433 4 2PY 0.69319 5 2PZ 0.70806 6 3S 0.58879 7 3PX 0.28111 8 3PY 0.24063 9 3PZ 0.31498 10 4XX -0.00510 11 4YY -0.00507 12 4ZZ -0.00617 13 4XY 0.00991 14 4XZ 0.00525 15 4YZ 0.00483 16 2 C 1S 1.99215 17 2S 0.68507 18 2PX 0.70433 19 2PY 0.69319 20 2PZ 0.70807 21 3S 0.58880 22 3PX 0.28111 23 3PY 0.24064 24 3PZ 0.31498 25 4XX -0.00510 26 4YY -0.00507 27 4ZZ -0.00617 28 4XY 0.00991 29 4XZ 0.00525 30 4YZ 0.00483 31 3 H 1S 0.52943 32 2S 0.34746 33 3PX 0.00246 34 3PY 0.00223 35 3PZ 0.00720 36 4 H 1S 0.53490 37 2S 0.35509 38 3PX 0.00527 39 3PY 0.00344 40 3PZ 0.00321 41 5 H 1S 0.52943 42 2S 0.34747 43 3PX 0.00246 44 3PY 0.00223 45 3PZ 0.00720 46 6 H 1S 0.53490 47 2S 0.35508 48 3PX 0.00527 49 3PY 0.00344 50 3PZ 0.00321 51 7 C 1S 1.99190 52 2S 0.70959 53 2PX 0.74294 54 2PY 0.73436 55 2PZ 0.56588 56 3S 0.52999 57 3PX 0.17821 58 3PY 0.22352 59 3PZ 0.41420 60 4XX 0.00033 61 4YY 0.00057 62 4ZZ -0.02370 63 4XY 0.00980 64 4XZ 0.00650 65 4YZ 0.00204 66 8 H 1S 0.53706 67 2S 0.36767 68 3PX 0.00203 69 3PY 0.00800 70 3PZ 0.00291 71 9 C 1S 1.99190 72 2S 0.70959 73 2PX 0.74295 74 2PY 0.73436 75 2PZ 0.56586 76 3S 0.53000 77 3PX 0.17820 78 3PY 0.22352 79 3PZ 0.41421 80 4XX 0.00034 81 4YY 0.00057 82 4ZZ -0.02370 83 4XY 0.00980 84 4XZ 0.00650 85 4YZ 0.00204 86 10 H 1S 0.53706 87 2S 0.36767 88 3PX 0.00203 89 3PY 0.00800 90 3PZ 0.00291 91 11 C 1S 1.99188 92 2S 0.71040 93 2PX 0.75695 94 2PY 0.73198 95 2PZ 0.57718 96 3S 0.49953 97 3PX 0.18721 98 3PY 0.19217 99 3PZ 0.42850 100 4XX -0.00010 101 4YY -0.00053 102 4ZZ -0.02380 103 4XY 0.01146 104 4XZ 0.00393 105 4YZ 0.00526 106 12 H 1S 0.53831 107 2S 0.37027 108 3PX 0.00665 109 3PY 0.00331 110 3PZ 0.00293 111 13 C 1S 1.99188 112 2S 0.71040 113 2PX 0.75694 114 2PY 0.73199 115 2PZ 0.57719 116 3S 0.49952 117 3PX 0.18725 118 3PY 0.19216 119 3PZ 0.42849 120 4XX -0.00010 121 4YY -0.00053 122 4ZZ -0.02380 123 4XY 0.01146 124 4XZ 0.00393 125 4YZ 0.00526 126 14 H 1S 0.53831 127 2S 0.37027 128 3PX 0.00665 129 3PY 0.00331 130 3PZ 0.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928620 0.373228 -0.036832 -0.032694 0.369890 0.372799 2 C 0.373228 4.928621 0.369897 0.372797 -0.036829 -0.032693 3 H -0.036832 0.369897 0.636611 -0.037952 0.006899 -0.007832 4 H -0.032694 0.372797 -0.037952 0.634364 -0.007831 -0.000025 5 H 0.369890 -0.036829 0.006899 -0.007831 0.636613 -0.037954 6 H 0.372799 -0.032693 -0.007832 -0.000025 -0.037954 0.634358 7 C -0.028934 0.372380 -0.042284 -0.029551 0.001485 0.003847 8 H 0.003736 -0.050079 0.002492 -0.004967 0.000056 -0.000151 9 C 0.372381 -0.028934 0.001484 0.003847 -0.042278 -0.029555 10 H -0.050082 0.003736 0.000056 -0.000151 0.002490 -0.004965 11 C -0.040207 -0.026220 0.003680 0.000812 -0.007257 0.003419 12 H 0.006355 -0.000062 0.000007 0.000009 -0.000177 -0.000155 13 C -0.026221 -0.040210 -0.007258 0.003419 0.003680 0.000812 14 H -0.000062 0.006356 -0.000177 -0.000155 0.000007 0.000009 7 8 9 10 11 12 1 C -0.028934 0.003736 0.372381 -0.050082 -0.040207 0.006355 2 C 0.372380 -0.050079 -0.028934 0.003736 -0.026220 -0.000062 3 H -0.042284 0.002492 0.001484 0.000056 0.003680 0.000007 4 H -0.029551 -0.004967 0.003847 -0.000151 0.000812 0.000009 5 H 0.001485 0.000056 -0.042278 0.002490 -0.007257 -0.000177 6 H 0.003847 -0.000151 -0.029555 -0.004965 0.003419 -0.000155 7 C 4.900236 0.370959 -0.040297 0.000342 -0.037086 0.005887 8 H 0.370959 0.633078 0.000342 0.000013 0.005021 -0.000175 9 C -0.040297 0.000342 4.900245 0.370957 0.657466 -0.048313 10 H 0.000342 0.000013 0.370957 0.633083 -0.033909 -0.008746 11 C -0.037086 0.005021 0.657466 -0.033909 4.783973 0.371802 12 H 0.005887 -0.000175 -0.048313 -0.008746 0.371802 0.646982 13 C 0.657476 -0.033908 -0.037084 0.005021 0.436895 -0.046372 14 H -0.048313 -0.008748 0.005886 -0.000175 -0.046371 -0.005576 13 14 1 C -0.026221 -0.000062 2 C -0.040210 0.006356 3 H -0.007258 -0.000177 4 H 0.003419 -0.000155 5 H 0.003680 0.000007 6 H 0.000812 0.000009 7 C 0.657476 -0.048313 8 H -0.033908 -0.008748 9 C -0.037084 0.005886 10 H 0.005021 -0.000175 11 C 0.436895 -0.046371 12 H -0.046372 -0.005576 13 C 4.783975 0.371800 14 H 0.371800 0.646987 Mulliken charges: 1 1 C -0.211977 2 C -0.211987 3 H 0.111209 4 H 0.098078 5 H 0.111207 6 H 0.098086 7 C -0.086148 8 H 0.082330 9 C -0.086148 10 H 0.082329 11 C -0.072019 12 H 0.078534 13 C -0.072026 14 H 0.078531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002684 2 C -0.002700 7 C -0.003817 9 C -0.003818 11 C 0.006515 13 C 0.006505 Electronic spatial extent (au): = 507.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= -0.0001 Z= -0.0004 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2663 YY= -34.6053 ZZ= -38.5259 XY= 0.0001 XZ= 0.0004 YZ= -0.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5329 YY= 1.1938 ZZ= -2.7267 XY= 0.0001 XZ= 0.0004 YZ= -0.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6058 YYY= -0.0003 ZZZ= -0.0005 XYY= 0.2400 XXY= -0.0008 XXZ= -0.0011 XZZ= 2.6340 YZZ= 0.0005 YYZ= -0.0021 XYZ= 0.6892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1109 YYYY= -295.9737 ZZZZ= -60.8798 XXXY= 0.0013 XXXZ= 0.0022 YYYX= -0.0001 YYYZ= -4.0586 ZZZX= 0.0003 ZZZY= 1.8892 XXYY= -102.1675 XXZZ= -65.2882 YYZZ= -67.1207 XXYZ= -2.9373 YYXZ= 0.0012 ZZXY= -0.0003 N-N= 2.186338011730D+02 E-N=-9.770976748444D+02 KE= 2.310926663655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185213 15.882735 2 O -10.185009 15.888126 3 O -10.181524 15.879512 4 O -10.181517 15.879572 5 O -10.178889 15.879144 6 O -10.178572 15.886578 7 O -0.830767 1.423344 8 O -0.735019 1.486572 9 O -0.734631 1.575763 10 O -0.612651 1.426299 11 O -0.582123 1.407648 12 O -0.499842 0.930585 13 O -0.482132 1.203615 14 O -0.436812 1.017560 15 O -0.414684 1.374850 16 O -0.408913 1.198446 17 O -0.385497 1.194514 18 O -0.364332 1.088527 19 O -0.327818 1.371322 20 O -0.312762 1.331482 21 O -0.299783 1.034970 22 O -0.205980 1.185173 23 V -0.017863 1.274170 24 V 0.086498 1.272413 25 V 0.097814 0.943450 26 V 0.139993 0.928185 27 V 0.141115 1.053566 28 V 0.153566 0.988783 29 V 0.168490 1.271682 30 V 0.173674 1.212547 31 V 0.194809 1.183044 32 V 0.211900 1.075892 33 V 0.233387 1.418083 34 V 0.255591 1.637551 35 V 0.269137 1.458093 36 V 0.340275 1.408228 37 V 0.406474 1.798441 38 V 0.479032 1.620382 39 V 0.481098 1.514441 40 V 0.529336 1.942746 41 V 0.550936 1.764112 42 V 0.577716 1.918122 43 V 0.584526 2.097136 44 V 0.596875 2.240575 45 V 0.607248 2.041679 46 V 0.636260 2.120800 47 V 0.639450 1.990071 48 V 0.640846 2.549385 49 V 0.659776 2.260724 50 V 0.718665 2.249914 51 V 0.727429 2.203867 52 V 0.760348 2.526455 53 V 0.819547 2.546609 54 V 0.830015 2.589173 55 V 0.834690 2.475489 56 V 0.848090 2.549240 57 V 0.855505 2.491226 58 V 0.892230 2.400221 59 V 0.893793 2.591497 60 V 0.929126 2.487721 61 V 0.929194 2.560584 62 V 0.960114 2.434339 63 V 1.050282 2.162014 64 V 1.050654 2.141117 65 V 1.063443 2.165386 66 V 1.163743 2.258469 67 V 1.243837 2.313358 68 V 1.311602 2.373609 69 V 1.334971 2.337041 70 V 1.370725 2.440915 71 V 1.408910 2.458669 72 V 1.431305 2.547642 73 V 1.481077 2.528619 74 V 1.523560 2.589096 75 V 1.652604 2.655723 76 V 1.696524 2.952516 77 V 1.770195 2.911167 78 V 1.801731 2.911439 79 V 1.833149 2.885921 80 V 1.866777 3.197231 81 V 1.878051 3.096625 82 V 1.880077 3.286211 83 V 1.902188 2.973715 84 V 1.954939 3.254671 85 V 1.995893 3.080186 86 V 2.024920 3.299802 87 V 2.030136 3.185359 88 V 2.091809 3.299837 89 V 2.122821 3.257702 90 V 2.171366 3.369300 91 V 2.181941 3.277100 92 V 2.249348 3.177869 93 V 2.322203 3.366972 94 V 2.332868 3.629834 95 V 2.347515 3.368089 96 V 2.379927 3.567591 97 V 2.391296 3.297232 98 V 2.445088 3.369029 99 V 2.455605 3.454005 100 V 2.465268 3.775342 101 V 2.478677 3.764033 102 V 2.492641 3.601907 103 V 2.530625 4.019088 104 V 2.562278 3.785484 105 V 2.595403 3.613580 106 V 2.635069 3.705290 107 V 2.667115 3.773400 108 V 2.673045 3.828141 109 V 2.703337 3.766461 110 V 2.819899 3.827829 111 V 2.831765 4.117024 112 V 2.885152 4.038681 113 V 2.892091 4.144693 114 V 3.014943 4.431161 115 V 3.027770 4.639736 116 V 3.250029 4.924955 117 V 3.261190 4.914307 118 V 3.270288 4.807120 119 V 3.277060 4.926634 120 V 3.316208 4.973083 121 V 3.430179 5.165716 122 V 3.480919 5.084704 123 V 3.526973 5.278826 124 V 3.769550 5.743423 125 V 4.154729 10.064121 126 V 4.226254 10.092483 127 V 4.313713 9.938706 128 V 4.513713 10.099166 129 V 4.528362 10.028879 130 V 4.763873 10.180418 Total kinetic energy from orbitals= 2.310926663655D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|C6H8|VL915|20-Fe b-2018|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.761248 8854,-0.6771996443,-0.0040710431|C,2.3003065129,-0.6650132261,-0.00804 81421|H,2.6766200871,-1.2793925077,0.8268857486|H,2.6762893775,-1.1369 4184,-0.9223600203|H,0.386868813,-0.3551847238,-0.9901483208|H,0.39509 87799,-1.6998903678,0.1376272819|C,2.8540325056,0.7336279598,0.1428874 256|H,3.8403678553,0.9510046816,-0.2594650433|C,0.1922592724,0.2488387 279,1.0467652409|H,-0.7942826169,0.0362102054,1.4511550326|C,0.8609102 018,1.3549313704,1.411808423|H,0.4333320021,2.0499448921,2.1299840352| C,2.1719974369,1.6639495706,0.8307053863|H,2.5883994671,2.6562278719,0 .9844874555||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=2 .454e-009|RMSF=6.107e-006|Dipole=0.0008207,-0.1375193,-0.0712342|Quadr upole=0.4252825,0.5746981,-0.9999806,0.5019671,-0.9803531,1.099468|PG= C01 [X(C6H8)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 31 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:36:39 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7612488854,-0.6771996443,-0.0040710431 C,0,2.3003065129,-0.6650132261,-0.0080481421 H,0,2.6766200871,-1.2793925077,0.8268857486 H,0,2.6762893775,-1.13694184,-0.9223600203 H,0,0.386868813,-0.3551847238,-0.9901483208 H,0,0.3950987799,-1.6998903678,0.1376272819 C,0,2.8540325056,0.7336279598,0.1428874256 H,0,3.8403678553,0.9510046816,-0.2594650433 C,0,0.1922592724,0.2488387279,1.0467652409 H,0,-0.7942826169,0.0362102054,1.4511550326 C,0,0.8609102018,1.3549313704,1.411808423 H,0,0.4333320021,2.0499448921,2.1299840352 C,0,2.1719974369,1.6639495706,0.8307053863 H,0,2.5883994671,2.6562278719,0.9844874555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1028 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5118 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1028 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5118 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.343 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3431 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.467 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.563 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.9961 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.9191 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 105.9493 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.3539 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 110.8633 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.5636 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.9958 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 111.9205 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 105.9489 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 108.3506 calculate D2E/DX2 analytically ! ! A12 A(4,2,7) 110.8652 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 118.7058 calculate D2E/DX2 analytically ! ! A14 A(2,7,13) 120.3958 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 120.7803 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 118.7026 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 120.3987 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.7794 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 120.684 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.7144 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.5914 calculate D2E/DX2 analytically ! ! A22 A(7,13,11) 120.7173 calculate D2E/DX2 analytically ! ! A23 A(7,13,14) 120.6794 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 118.5934 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -161.7761 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -45.6955 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 78.0145 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -45.6952 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,4) 70.3854 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -165.9046 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 78.0116 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,4) -165.9077 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,7) -42.1978 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -153.8791 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 30.0597 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 85.2053 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,11) -90.8559 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,10) -30.661 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,11) 153.2778 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,8) -153.8542 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,13) 30.0639 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,8) 85.2308 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,13) -90.8511 calculate D2E/DX2 analytically ! ! D20 D(4,2,7,8) -30.6342 calculate D2E/DX2 analytically ! ! D21 D(4,2,7,13) 153.2839 calculate D2E/DX2 analytically ! ! D22 D(2,7,13,11) -1.9198 calculate D2E/DX2 analytically ! ! D23 D(2,7,13,14) 176.9206 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,11) -177.9197 calculate D2E/DX2 analytically ! ! D25 D(8,7,13,14) 0.9207 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 176.9024 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -1.916 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.9238 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -177.8947 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,7) -13.8058 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) 167.3301 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,7) 167.3515 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -11.5126 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 0.761249 -0.677200 -0.004071 2 6 0 2.300307 -0.665013 -0.008048 3 1 0 2.676620 -1.279393 0.826886 4 1 0 2.676289 -1.136942 -0.922360 5 1 0 0.386869 -0.355185 -0.990148 6 1 0 0.395099 -1.699890 0.137627 7 6 0 2.854033 0.733628 0.142887 8 1 0 3.840368 0.951005 -0.259465 9 6 0 0.192259 0.248839 1.046765 10 1 0 -0.794283 0.036210 1.451155 11 6 0 0.860910 1.354931 1.411808 12 1 0 0.433332 2.049945 2.129984 13 6 0 2.171997 1.663950 0.830705 14 1 0 2.588399 2.656228 0.984487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539111 0.000000 3 H 2.172964 1.102809 0.000000 4 H 2.173016 1.095466 1.755036 0.000000 5 H 1.102816 2.172961 3.065735 2.420162 0.000000 6 H 1.095464 2.173018 2.420173 2.577657 1.755044 7 C 2.528196 1.511817 2.133443 2.159948 2.925095 8 H 3.492456 2.246445 2.740281 2.480732 3.763866 9 C 1.511805 2.528165 2.925045 3.459516 2.133479 10 H 2.246400 3.492488 3.763999 4.365172 2.740122 11 C 2.478750 2.857977 3.252476 3.866960 2.986404 12 H 3.478367 3.927820 4.220769 4.950142 3.939801 13 C 2.857979 2.478717 2.986289 3.342535 3.252552 14 H 3.927781 3.478328 3.939763 4.246402 4.220726 6 7 8 9 10 6 H 0.000000 7 C 3.459537 0.000000 8 H 4.365181 1.087197 0.000000 9 C 2.159912 2.852552 3.938016 0.000000 10 H 2.480731 3.938040 5.024247 1.087201 0.000000 11 C 3.342522 2.443095 3.439983 1.343053 2.116657 12 H 4.246435 3.397210 4.304071 2.115529 2.454175 13 C 3.866930 1.343043 2.116653 2.443069 3.439958 14 H 4.950102 2.115477 2.454104 3.397188 4.304046 11 12 13 14 11 C 0.000000 12 H 1.087034 0.000000 13 C 1.467011 2.204558 0.000000 14 H 2.204585 2.514768 1.087040 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195001 -0.731224 -0.239684 2 6 0 1.194923 0.731328 0.239695 3 1 0 1.359449 0.762672 1.329712 4 1 0 2.036183 1.272114 -0.207381 5 1 0 1.359602 -0.762543 -1.329697 6 1 0 2.036273 -1.271944 0.207445 7 6 0 -0.113603 1.424830 -0.064292 8 1 0 -0.116217 2.505284 -0.185165 9 6 0 -0.113461 -1.424823 0.064292 10 1 0 -0.116001 -2.505326 0.184758 11 6 0 -1.259768 -0.726127 0.104242 12 1 0 -2.209428 -1.227518 0.272757 13 6 0 -1.259822 0.726006 -0.104162 14 1 0 -2.209475 1.227321 -0.272976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568452 5.0451416 2.6754539 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258224358714 -1.381813717955 -0.452936727120 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 2.258224358714 -1.381813717955 -0.452936727120 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 2.258224358714 -1.381813717955 -0.452936727120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258224358714 -1.381813717955 -0.452936727120 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258076733890 1.382009388331 0.452957405782 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.258076733890 1.382009388331 0.452957405782 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.258076733890 1.382009388331 0.452957405782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258076733890 1.382009388331 0.452957405782 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.568986770886 1.441241570970 2.512790939566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.568986770886 1.441241570970 2.512790939566 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.568986770886 1.441241570970 2.512790939566 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 3.847829102134 2.403947777844 -0.391892417752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 3.847829102134 2.403947777844 -0.391892417752 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 3.847829102134 2.403947777844 -0.391892417752 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 2.569275359193 -1.440997107772 -2.512762548191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 2.569275359193 -1.440997107772 -2.512762548191 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 2.569275359193 -1.440997107772 -2.512762548191 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 3.847997472543 -2.403626200668 0.392015118601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 3.847997472543 -2.403626200668 0.392015118601 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 3.847997472543 -2.403626200668 0.392015118601 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 51 - 51 -0.214677641632 2.692538148903 -0.121494101331 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 22 SP 3 bf 52 - 55 -0.214677641632 2.692538148903 -0.121494101331 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 23 SP 1 bf 56 - 59 -0.214677641632 2.692538148903 -0.121494101331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 60 - 65 -0.214677641632 2.692538148903 -0.121494101331 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 66 - 66 -0.219618964196 4.734299895487 -0.349911568566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 67 - 67 -0.219618964196 4.734299895487 -0.349911568566 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 P 1 bf 68 - 70 -0.219618964196 4.734299895487 -0.349911568566 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 71 - 71 -0.214410943066 -2.692524409417 0.121493994068 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 C9 Shell 29 SP 3 bf 72 - 75 -0.214410943066 -2.692524409417 0.121493994068 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 C9 Shell 30 SP 1 bf 76 - 79 -0.214410943066 -2.692524409417 0.121493994068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 80 - 85 -0.214410943066 -2.692524409417 0.121493994068 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -0.219210444985 -4.734380660340 0.349141280770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -0.219210444985 -4.734380660340 0.349141280770 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -0.219210444985 -4.734380660340 0.349141280770 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -2.380617346991 -1.372180979834 0.196989452119 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 36 SP 3 bf 92 - 95 -2.380617346991 -1.372180979834 0.196989452119 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 37 SP 1 bf 96 - 99 -2.380617346991 -1.372180979834 0.196989452119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -2.380617346991 -1.372180979834 0.196989452119 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 -4.175213642586 -2.319672577156 0.515435737327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 -4.175213642586 -2.319672577156 0.515435737327 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 -4.175213642586 -2.319672577156 0.515435737327 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 42 S 6 bf 111 - 111 -2.380718869102 1.371952742360 -0.196837841138 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 C13 Shell 43 SP 3 bf 112 - 115 -2.380718869102 1.371952742360 -0.196837841138 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 C13 Shell 44 SP 1 bf 116 - 119 -2.380718869102 1.371952742360 -0.196837841138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 45 D 1 bf 120 - 125 -2.380718869102 1.371952742360 -0.196837841138 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -4.175303403865 2.319300267304 -0.515849636036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -4.175303403865 2.319300267304 -0.515849636036 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -4.175303403865 2.319300267304 -0.515849636036 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6338011730 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\reactants\cyclohexadiene B3Lyp.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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962496 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.94D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.29D-13 5.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49984 -0.48213 -0.43681 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01786 0.08650 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16849 0.17367 0.19481 0.21190 Alpha virt. eigenvalues -- 0.23339 0.25559 0.26914 0.34027 0.40647 Alpha virt. eigenvalues -- 0.47903 0.48110 0.52934 0.55094 0.57772 Alpha virt. eigenvalues -- 0.58453 0.59688 0.60725 0.63626 0.63945 Alpha virt. eigenvalues -- 0.64085 0.65978 0.71866 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83001 0.83469 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89223 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05028 1.05065 1.06344 1.16374 1.24384 Alpha virt. eigenvalues -- 1.31160 1.33497 1.37072 1.40891 1.43130 Alpha virt. eigenvalues -- 1.48108 1.52356 1.65260 1.69652 1.77019 Alpha virt. eigenvalues -- 1.80173 1.83315 1.86678 1.87805 1.88008 Alpha virt. eigenvalues -- 1.90219 1.95494 1.99589 2.02492 2.03014 Alpha virt. eigenvalues -- 2.09181 2.12282 2.17137 2.18194 2.24935 Alpha virt. eigenvalues -- 2.32220 2.33287 2.34751 2.37993 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45560 2.46527 2.47868 2.49264 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59540 2.63507 2.66712 Alpha virt. eigenvalues -- 2.67305 2.70334 2.81990 2.83176 2.88515 Alpha virt. eigenvalues -- 2.89209 3.01494 3.02777 3.25003 3.26119 Alpha virt. eigenvalues -- 3.27029 3.27706 3.31621 3.43018 3.48092 Alpha virt. eigenvalues -- 3.52697 3.76955 4.15473 4.22625 4.31371 Alpha virt. eigenvalues -- 4.51371 4.52836 4.76387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.70716 -0.69644 -0.03102 0.01232 0.00246 2 2S 0.03553 -0.03539 -0.00172 0.00050 0.00007 3 2PX -0.00003 -0.00002 0.00019 0.00000 0.00006 4 2PY -0.00003 -0.00001 0.00001 -0.00015 0.00001 5 2PZ -0.00006 0.00001 -0.00002 0.00009 0.00002 6 3S -0.01115 0.01851 0.00378 -0.00151 -0.00070 7 3PX 0.00123 -0.00140 -0.00202 0.00025 0.00020 8 3PY 0.00107 0.00213 -0.00015 0.00049 0.00005 9 3PZ 0.00015 0.00113 0.00014 -0.00072 -0.00019 10 4XX -0.00637 0.00606 -0.00005 -0.00003 0.00004 11 4YY -0.00660 0.00598 0.00003 -0.00003 0.00000 12 4ZZ -0.00626 0.00594 0.00012 -0.00012 -0.00005 13 4XY -0.00012 0.00008 -0.00014 0.00003 0.00004 14 4XZ 0.00004 -0.00007 0.00006 -0.00002 -0.00003 15 4YZ -0.00012 -0.00002 0.00005 0.00001 -0.00001 16 2 C 1S 0.69633 0.70727 -0.00947 -0.03198 0.00243 17 2S 0.03498 0.03593 -0.00067 -0.00166 0.00007 18 2PX -0.00003 0.00002 0.00011 0.00015 0.00006 19 2PY 0.00003 -0.00001 0.00011 -0.00010 -0.00001 20 2PZ 0.00006 0.00002 -0.00006 0.00008 -0.00002 21 3S -0.01086 -0.01868 0.00114 0.00390 -0.00065 22 3PX 0.00121 0.00142 -0.00105 -0.00175 0.00019 23 3PY -0.00110 0.00212 -0.00030 0.00042 -0.00006 24 3PZ -0.00016 0.00113 0.00049 -0.00055 0.00018 25 4XX -0.00627 -0.00616 -0.00005 -0.00002 0.00003 26 4YY -0.00651 -0.00608 -0.00001 0.00004 0.00000 27 4ZZ -0.00617 -0.00604 -0.00002 0.00017 -0.00005 28 4XY 0.00012 0.00008 0.00006 0.00013 -0.00004 29 4XZ -0.00004 -0.00007 -0.00002 -0.00006 0.00003 30 4YZ -0.00012 0.00002 0.00004 0.00004 -0.00001 31 3 H 1S -0.00011 0.00016 -0.00018 -0.00014 -0.00001 32 2S 0.00204 0.00183 -0.00005 0.00049 -0.00007 33 3PX -0.00004 -0.00002 0.00001 -0.00006 0.00004 34 3PY -0.00006 -0.00001 0.00007 0.00004 -0.00001 35 3PZ 0.00014 0.00020 -0.00004 -0.00009 -0.00001 36 4 H 1S -0.00014 0.00009 0.00008 -0.00006 0.00003 37 2S 0.00160 0.00199 0.00059 0.00000 0.00014 38 3PX 0.00010 0.00010 -0.00005 -0.00004 -0.00002 39 3PY 0.00008 0.00007 -0.00003 0.00000 0.00000 40 3PZ -0.00010 -0.00014 0.00000 0.00004 -0.00001 41 5 H 1S -0.00011 -0.00016 -0.00022 -0.00005 0.00000 42 2S 0.00207 -0.00180 0.00035 -0.00034 -0.00008 43 3PX -0.00004 0.00002 -0.00004 0.00005 0.00004 44 3PY 0.00006 -0.00001 -0.00007 -0.00003 0.00001 45 3PZ -0.00014 0.00020 0.00009 -0.00002 0.00001 46 6 H 1S -0.00014 -0.00009 0.00000 0.00010 0.00003 47 2S 0.00163 -0.00197 0.00036 0.00046 0.00014 48 3PX 0.00010 -0.00010 -0.00006 -0.00002 -0.00002 49 3PY -0.00008 0.00007 0.00002 0.00002 0.00000 50 3PZ 0.00010 -0.00013 -0.00003 0.00002 0.00001 51 7 C 1S 0.02221 0.02466 0.31964 0.92767 -0.10936 52 2S 0.00080 0.00111 0.01589 0.04609 -0.00589 53 2PX -0.00013 -0.00006 0.00002 0.00012 0.00021 54 2PY 0.00013 -0.00001 -0.00003 -0.00006 0.00017 55 2PZ -0.00001 -0.00003 0.00000 0.00004 -0.00002 56 3S 0.00320 0.00433 -0.00486 -0.01421 0.00516 57 3PX 0.00206 0.00184 0.00010 0.00006 -0.00116 58 3PY -0.00141 -0.00178 0.00112 0.00251 -0.00161 59 3PZ 0.00036 0.00046 -0.00026 -0.00040 0.00014 60 4XX -0.00050 -0.00047 -0.00290 -0.00859 0.00082 61 4YY -0.00031 -0.00033 -0.00291 -0.00846 0.00081 62 4ZZ -0.00041 -0.00031 -0.00306 -0.00887 0.00091 63 4XY 0.00008 0.00013 0.00006 0.00013 -0.00002 64 4XZ -0.00003 -0.00007 -0.00001 0.00004 -0.00002 65 4YZ 0.00005 -0.00005 -0.00001 -0.00005 0.00001 66 8 H 1S -0.00006 -0.00006 -0.00019 -0.00050 0.00008 67 2S 0.00042 0.00021 0.00029 0.00120 0.00017 68 3PX -0.00007 -0.00008 -0.00001 -0.00003 -0.00001 69 3PY -0.00002 0.00002 0.00009 0.00025 -0.00011 70 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 71 9 C 1S 0.02260 -0.02433 0.92692 -0.32184 -0.11081 72 2S 0.00082 -0.00110 0.04606 -0.01599 -0.00597 73 2PX -0.00013 0.00006 0.00011 -0.00006 0.00021 74 2PY -0.00013 -0.00001 0.00007 -0.00002 -0.00017 75 2PZ 0.00001 -0.00003 -0.00003 0.00003 0.00002 76 3S 0.00327 -0.00428 -0.01418 0.00496 0.00529 77 3PX 0.00208 -0.00181 0.00011 0.00004 -0.00117 78 3PY 0.00144 -0.00176 -0.00267 0.00067 0.00166 79 3PZ -0.00037 0.00045 0.00048 -0.00004 -0.00014 80 4XX -0.00051 0.00046 -0.00855 0.00302 0.00083 81 4YY -0.00031 0.00032 -0.00845 0.00294 0.00082 82 4ZZ -0.00041 0.00030 -0.00887 0.00307 0.00092 83 4XY -0.00008 0.00013 -0.00014 0.00003 0.00002 84 4XZ 0.00003 -0.00007 -0.00002 0.00003 0.00002 85 4YZ 0.00005 0.00005 -0.00004 0.00002 0.00001 86 10 H 1S -0.00006 0.00006 -0.00051 0.00015 0.00008 87 2S 0.00043 -0.00021 0.00112 -0.00051 0.00018 88 3PX -0.00007 0.00008 -0.00003 0.00001 -0.00001 89 3PY 0.00002 0.00002 -0.00025 0.00008 0.00011 90 3PZ 0.00000 -0.00001 0.00002 -0.00001 0.00000 91 11 C 1S 0.00108 -0.00178 0.14164 -0.04042 0.69855 92 2S -0.00012 -0.00019 0.00645 -0.00192 0.03468 93 2PX -0.00011 0.00000 -0.00028 0.00011 0.00005 94 2PY 0.00000 -0.00005 0.00012 -0.00016 -0.00010 95 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00001 96 3S 0.00042 0.00227 0.00382 -0.00162 -0.00835 97 3PX 0.00017 0.00094 0.00247 -0.00108 -0.00145 98 3PY -0.00039 0.00157 -0.00038 0.00011 0.00068 99 3PZ 0.00001 -0.00015 -0.00031 0.00006 0.00018 100 4XX -0.00003 -0.00004 -0.00161 0.00049 -0.00646 101 4YY 0.00001 -0.00001 -0.00162 0.00045 -0.00682 102 4ZZ -0.00012 -0.00005 -0.00153 0.00041 -0.00680 103 4XY -0.00005 0.00000 0.00004 0.00004 -0.00001 104 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 105 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00002 106 12 H 1S -0.00003 0.00007 -0.00004 -0.00002 -0.00038 107 2S 0.00014 0.00034 0.00069 -0.00016 0.00104 108 3PX 0.00002 0.00001 0.00005 -0.00003 -0.00012 109 3PY 0.00002 -0.00002 0.00004 0.00002 -0.00010 110 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 111 13 C 1S 0.00105 0.00179 0.05571 0.13639 0.68795 112 2S -0.00012 0.00019 0.00247 0.00626 0.03414 113 2PX -0.00011 0.00000 -0.00008 -0.00029 0.00005 114 2PY 0.00000 -0.00005 0.00005 -0.00020 0.00010 115 2PZ 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 116 3S 0.00046 -0.00227 0.00109 0.00400 -0.00808 117 3PX 0.00019 -0.00094 0.00068 0.00261 -0.00139 118 3PY 0.00037 0.00157 0.00015 0.00036 -0.00073 119 3PZ -0.00001 -0.00015 0.00014 0.00028 -0.00016 120 4XX -0.00003 0.00004 -0.00061 -0.00157 -0.00637 121 4YY 0.00001 0.00001 -0.00064 -0.00155 -0.00673 122 4ZZ -0.00012 0.00004 -0.00063 -0.00146 -0.00670 123 4XY 0.00005 0.00000 -0.00006 -0.00001 0.00001 124 4XZ 0.00001 0.00003 -0.00001 0.00000 0.00006 125 4YZ -0.00001 -0.00002 0.00000 0.00001 0.00002 126 14 H 1S -0.00003 -0.00007 -0.00004 -0.00002 -0.00038 127 2S 0.00015 -0.00034 0.00030 0.00064 0.00104 128 3PX 0.00002 -0.00001 0.00001 0.00006 -0.00012 129 3PY -0.00002 -0.00002 -0.00004 -0.00002 0.00010 130 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 1 1 C 1S -0.00174 -0.08922 -0.11154 -0.06265 0.10276 2 2S -0.00027 0.16709 0.21656 0.12116 -0.20813 3 2PX -0.00004 -0.03881 0.02245 -0.04401 -0.01619 4 2PY 0.00000 0.02096 0.04167 -0.06335 0.09651 5 2PZ -0.00001 0.01498 0.01206 0.00112 0.03848 6 3S 0.00322 0.12789 0.18221 0.10281 -0.20255 7 3PX -0.00099 -0.00975 0.00618 -0.00766 -0.00516 8 3PY 0.00045 0.00471 0.00646 -0.01020 0.02935 9 3PZ 0.00055 0.00085 0.00301 -0.00084 0.01324 10 4XX -0.00010 -0.00011 -0.00805 0.00451 0.00281 11 4YY -0.00005 0.00034 0.00202 -0.00690 0.01110 12 4ZZ -0.00003 -0.00666 -0.00515 -0.00375 0.00210 13 4XY 0.00001 0.00176 0.00002 0.00507 0.00078 14 4XZ -0.00001 -0.00195 0.00048 -0.00192 -0.00076 15 4YZ 0.00003 0.00179 0.00296 -0.00253 0.00435 16 2 C 1S 0.00178 -0.08922 -0.11119 0.06328 -0.10277 17 2S 0.00027 0.16708 0.21587 -0.12237 0.20815 18 2PX 0.00004 -0.03880 0.02270 0.04389 0.01619 19 2PY 0.00000 -0.02096 -0.04202 -0.06311 0.09650 20 2PZ -0.00001 -0.01498 -0.01205 0.00118 0.03849 21 3S -0.00323 0.12789 0.18162 -0.10383 0.20256 22 3PX 0.00099 -0.00976 0.00622 0.00762 0.00516 23 3PY 0.00045 -0.00472 -0.00652 -0.01016 0.02935 24 3PZ 0.00056 -0.00085 -0.00301 -0.00083 0.01324 25 4XX 0.00010 -0.00011 -0.00808 -0.00447 -0.00281 26 4YY 0.00005 0.00034 0.00206 0.00689 -0.01110 27 4ZZ 0.00003 -0.00666 -0.00513 0.00378 -0.00210 28 4XY 0.00001 -0.00176 0.00001 0.00507 0.00079 29 4XZ -0.00001 0.00195 -0.00049 -0.00192 -0.00076 30 4YZ -0.00003 0.00179 0.00297 0.00252 -0.00435 31 3 H 1S 0.00009 0.04475 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0.00000 0.00000 0.00000 126 14 H 1S 0.04014 0.02907 0.00785 0.00091 0.00216 127 2S 0.03279 0.02577 0.00802 0.00075 0.00298 128 3PX 0.00107 -0.00002 0.00021 0.00003 0.00004 129 3PY 0.00034 0.00020 0.00019 0.00002 -0.00002 130 3PZ 0.00004 0.00003 0.00001 0.00109 -0.00001 121 122 123 124 125 121 4YY 0.00137 122 4ZZ 0.00010 0.00090 123 4XY 0.00000 0.00000 0.00116 124 4XZ 0.00000 0.00000 0.00000 0.00048 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 126 14 H 1S -0.00119 -0.00074 0.00233 0.00023 0.00004 127 2S -0.00202 -0.00084 0.00060 0.00005 0.00001 128 3PX -0.00008 -0.00005 0.00003 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00001 126 127 128 129 130 126 14 H 1S 0.22163 127 2S 0.12300 0.17849 128 3PX 0.00000 0.00000 0.00044 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68507 3 2PX 0.70433 4 2PY 0.69319 5 2PZ 0.70806 6 3S 0.58879 7 3PX 0.28111 8 3PY 0.24063 9 3PZ 0.31498 10 4XX -0.00510 11 4YY -0.00507 12 4ZZ -0.00617 13 4XY 0.00991 14 4XZ 0.00525 15 4YZ 0.00483 16 2 C 1S 1.99215 17 2S 0.68507 18 2PX 0.70433 19 2PY 0.69319 20 2PZ 0.70807 21 3S 0.58880 22 3PX 0.28111 23 3PY 0.24064 24 3PZ 0.31498 25 4XX -0.00510 26 4YY -0.00507 27 4ZZ -0.00617 28 4XY 0.00991 29 4XZ 0.00525 30 4YZ 0.00483 31 3 H 1S 0.52943 32 2S 0.34746 33 3PX 0.00246 34 3PY 0.00223 35 3PZ 0.00720 36 4 H 1S 0.53490 37 2S 0.35509 38 3PX 0.00527 39 3PY 0.00344 40 3PZ 0.00321 41 5 H 1S 0.52943 42 2S 0.34747 43 3PX 0.00246 44 3PY 0.00223 45 3PZ 0.00720 46 6 H 1S 0.53490 47 2S 0.35508 48 3PX 0.00527 49 3PY 0.00344 50 3PZ 0.00321 51 7 C 1S 1.99190 52 2S 0.70959 53 2PX 0.74294 54 2PY 0.73436 55 2PZ 0.56588 56 3S 0.52999 57 3PX 0.17821 58 3PY 0.22352 59 3PZ 0.41420 60 4XX 0.00033 61 4YY 0.00057 62 4ZZ -0.02370 63 4XY 0.00980 64 4XZ 0.00650 65 4YZ 0.00204 66 8 H 1S 0.53706 67 2S 0.36767 68 3PX 0.00203 69 3PY 0.00800 70 3PZ 0.00291 71 9 C 1S 1.99190 72 2S 0.70959 73 2PX 0.74295 74 2PY 0.73436 75 2PZ 0.56586 76 3S 0.53000 77 3PX 0.17820 78 3PY 0.22352 79 3PZ 0.41421 80 4XX 0.00034 81 4YY 0.00057 82 4ZZ -0.02370 83 4XY 0.00980 84 4XZ 0.00650 85 4YZ 0.00204 86 10 H 1S 0.53706 87 2S 0.36767 88 3PX 0.00203 89 3PY 0.00800 90 3PZ 0.00291 91 11 C 1S 1.99188 92 2S 0.71040 93 2PX 0.75695 94 2PY 0.73198 95 2PZ 0.57718 96 3S 0.49953 97 3PX 0.18721 98 3PY 0.19217 99 3PZ 0.42850 100 4XX -0.00010 101 4YY -0.00053 102 4ZZ -0.02380 103 4XY 0.01146 104 4XZ 0.00393 105 4YZ 0.00526 106 12 H 1S 0.53831 107 2S 0.37027 108 3PX 0.00665 109 3PY 0.00331 110 3PZ 0.00293 111 13 C 1S 1.99188 112 2S 0.71040 113 2PX 0.75694 114 2PY 0.73199 115 2PZ 0.57719 116 3S 0.49952 117 3PX 0.18725 118 3PY 0.19216 119 3PZ 0.42849 120 4XX -0.00010 121 4YY -0.00053 122 4ZZ -0.02380 123 4XY 0.01146 124 4XZ 0.00393 125 4YZ 0.00526 126 14 H 1S 0.53831 127 2S 0.37027 128 3PX 0.00665 129 3PY 0.00331 130 3PZ 0.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928620 0.373228 -0.036832 -0.032694 0.369890 0.372799 2 C 0.373228 4.928621 0.369897 0.372796 -0.036829 -0.032693 3 H -0.036832 0.369897 0.636611 -0.037952 0.006899 -0.007832 4 H -0.032694 0.372796 -0.037952 0.634364 -0.007831 -0.000025 5 H 0.369890 -0.036829 0.006899 -0.007831 0.636613 -0.037954 6 H 0.372799 -0.032693 -0.007832 -0.000025 -0.037954 0.634358 7 C -0.028934 0.372380 -0.042284 -0.029551 0.001485 0.003847 8 H 0.003736 -0.050079 0.002492 -0.004967 0.000056 -0.000151 9 C 0.372381 -0.028934 0.001484 0.003847 -0.042278 -0.029555 10 H -0.050082 0.003736 0.000056 -0.000151 0.002490 -0.004965 11 C -0.040207 -0.026220 0.003680 0.000812 -0.007257 0.003419 12 H 0.006355 -0.000062 0.000007 0.000009 -0.000177 -0.000155 13 C -0.026221 -0.040210 -0.007258 0.003419 0.003680 0.000812 14 H -0.000062 0.006356 -0.000177 -0.000155 0.000007 0.000009 7 8 9 10 11 12 1 C -0.028934 0.003736 0.372381 -0.050082 -0.040207 0.006355 2 C 0.372380 -0.050079 -0.028934 0.003736 -0.026220 -0.000062 3 H -0.042284 0.002492 0.001484 0.000056 0.003680 0.000007 4 H -0.029551 -0.004967 0.003847 -0.000151 0.000812 0.000009 5 H 0.001485 0.000056 -0.042278 0.002490 -0.007257 -0.000177 6 H 0.003847 -0.000151 -0.029555 -0.004965 0.003419 -0.000155 7 C 4.900235 0.370959 -0.040297 0.000342 -0.037086 0.005887 8 H 0.370959 0.633078 0.000342 0.000013 0.005021 -0.000175 9 C -0.040297 0.000342 4.900245 0.370957 0.657466 -0.048313 10 H 0.000342 0.000013 0.370957 0.633083 -0.033909 -0.008746 11 C -0.037086 0.005021 0.657466 -0.033909 4.783973 0.371802 12 H 0.005887 -0.000175 -0.048313 -0.008746 0.371802 0.646982 13 C 0.657476 -0.033908 -0.037084 0.005021 0.436895 -0.046372 14 H -0.048313 -0.008748 0.005886 -0.000175 -0.046371 -0.005576 13 14 1 C -0.026221 -0.000062 2 C -0.040210 0.006356 3 H -0.007258 -0.000177 4 H 0.003419 -0.000155 5 H 0.003680 0.000007 6 H 0.000812 0.000009 7 C 0.657476 -0.048313 8 H -0.033908 -0.008748 9 C -0.037084 0.005886 10 H 0.005021 -0.000175 11 C 0.436895 -0.046371 12 H -0.046372 -0.005576 13 C 4.783975 0.371800 14 H 0.371800 0.646987 Mulliken charges: 1 1 C -0.211977 2 C -0.211987 3 H 0.111209 4 H 0.098078 5 H 0.111206 6 H 0.098086 7 C -0.086147 8 H 0.082330 9 C -0.086147 10 H 0.082329 11 C -0.072019 12 H 0.078534 13 C -0.072026 14 H 0.078531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002684 2 C -0.002700 7 C -0.003817 9 C -0.003818 11 C 0.006515 13 C 0.006505 APT charges: 1 1 C 0.100453 2 C 0.100462 3 H -0.041709 4 H -0.029308 5 H -0.041710 6 H -0.029298 7 C -0.030815 8 H -0.000663 9 C -0.030792 10 H -0.000673 11 C -0.000917 12 H 0.002941 13 C -0.000900 14 H 0.002929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029444 2 C 0.029445 7 C -0.031477 9 C -0.031465 11 C 0.002024 13 C 0.002029 Electronic spatial extent (au): = 507.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= -0.0001 Z= -0.0004 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2663 YY= -34.6053 ZZ= -38.5259 XY= 0.0001 XZ= 0.0004 YZ= -0.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5329 YY= 1.1938 ZZ= -2.7268 XY= 0.0001 XZ= 0.0004 YZ= -0.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6058 YYY= -0.0003 ZZZ= -0.0005 XYY= 0.2400 XXY= -0.0008 XXZ= -0.0011 XZZ= 2.6340 YZZ= 0.0005 YYZ= -0.0021 XYZ= 0.6892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1109 YYYY= -295.9737 ZZZZ= -60.8798 XXXY= 0.0013 XXXZ= 0.0022 YYYX= -0.0001 YYYZ= -4.0586 ZZZX= 0.0003 ZZZY= 1.8892 XXYY= -102.1675 XXZZ= -65.2882 YYZZ= -67.1207 XXYZ= -2.9373 YYXZ= 0.0012 ZZXY= -0.0003 N-N= 2.186338011730D+02 E-N=-9.770976750323D+02 KE= 2.310926664121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185213 15.882735 2 O -10.185009 15.888126 3 O -10.181524 15.879512 4 O -10.181517 15.879572 5 O -10.178889 15.879144 6 O -10.178572 15.886578 7 O -0.830767 1.423344 8 O -0.735019 1.486572 9 O -0.734631 1.575763 10 O -0.612651 1.426299 11 O -0.582123 1.407648 12 O -0.499842 0.930585 13 O -0.482132 1.203615 14 O -0.436812 1.017560 15 O -0.414684 1.374850 16 O -0.408913 1.198446 17 O -0.385497 1.194514 18 O -0.364332 1.088527 19 O -0.327818 1.371322 20 O -0.312762 1.331482 21 O -0.299783 1.034970 22 O -0.205980 1.185173 23 V -0.017863 1.274170 24 V 0.086498 1.272413 25 V 0.097814 0.943450 26 V 0.139993 0.928185 27 V 0.141115 1.053566 28 V 0.153566 0.988783 29 V 0.168490 1.271682 30 V 0.173674 1.212547 31 V 0.194809 1.183044 32 V 0.211900 1.075892 33 V 0.233387 1.418083 34 V 0.255591 1.637551 35 V 0.269137 1.458093 36 V 0.340275 1.408228 37 V 0.406474 1.798441 38 V 0.479032 1.620382 39 V 0.481098 1.514441 40 V 0.529336 1.942746 41 V 0.550936 1.764112 42 V 0.577716 1.918122 43 V 0.584526 2.097136 44 V 0.596875 2.240575 45 V 0.607248 2.041679 46 V 0.636260 2.120800 47 V 0.639450 1.990071 48 V 0.640846 2.549385 49 V 0.659776 2.260724 50 V 0.718665 2.249914 51 V 0.727429 2.203867 52 V 0.760348 2.526455 53 V 0.819547 2.546609 54 V 0.830015 2.589173 55 V 0.834690 2.475489 56 V 0.848090 2.549239 57 V 0.855505 2.491226 58 V 0.892230 2.400221 59 V 0.893793 2.591497 60 V 0.929126 2.487721 61 V 0.929194 2.560584 62 V 0.960114 2.434339 63 V 1.050282 2.162014 64 V 1.050654 2.141117 65 V 1.063443 2.165386 66 V 1.163743 2.258469 67 V 1.243837 2.313358 68 V 1.311602 2.373609 69 V 1.334971 2.337041 70 V 1.370725 2.440915 71 V 1.408910 2.458669 72 V 1.431305 2.547642 73 V 1.481077 2.528619 74 V 1.523560 2.589096 75 V 1.652604 2.655723 76 V 1.696524 2.952516 77 V 1.770195 2.911167 78 V 1.801731 2.911439 79 V 1.833149 2.885921 80 V 1.866777 3.197231 81 V 1.878051 3.096625 82 V 1.880077 3.286211 83 V 1.902188 2.973715 84 V 1.954939 3.254671 85 V 1.995893 3.080186 86 V 2.024920 3.299802 87 V 2.030136 3.185359 88 V 2.091809 3.299837 89 V 2.122821 3.257702 90 V 2.171366 3.369300 91 V 2.181941 3.277100 92 V 2.249348 3.177869 93 V 2.322203 3.366972 94 V 2.332868 3.629834 95 V 2.347515 3.368089 96 V 2.379927 3.567591 97 V 2.391296 3.297232 98 V 2.445088 3.369029 99 V 2.455605 3.454005 100 V 2.465268 3.775342 101 V 2.478677 3.764033 102 V 2.492641 3.601907 103 V 2.530625 4.019088 104 V 2.562278 3.785484 105 V 2.595403 3.613580 106 V 2.635069 3.705290 107 V 2.667115 3.773400 108 V 2.673045 3.828141 109 V 2.703337 3.766461 110 V 2.819899 3.827829 111 V 2.831765 4.117024 112 V 2.885152 4.038681 113 V 2.892091 4.144693 114 V 3.014943 4.431160 115 V 3.027770 4.639735 116 V 3.250029 4.924955 117 V 3.261190 4.914307 118 V 3.270288 4.807120 119 V 3.277060 4.926634 120 V 3.316208 4.973083 121 V 3.430179 5.165716 122 V 3.480919 5.084704 123 V 3.526973 5.278826 124 V 3.769550 5.743423 125 V 4.154729 10.064121 126 V 4.226254 10.092483 127 V 4.313713 9.938706 128 V 4.513713 10.099166 129 V 4.528362 10.028879 130 V 4.763873 10.180418 Total kinetic energy from orbitals= 2.310926664120D+02 Exact polarizability: 69.793 0.000 69.794 0.000 -1.557 35.245 Approx polarizability: 106.318 -0.001 106.645 -0.001 -2.377 52.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5462 -7.7191 -4.7464 0.0007 0.0009 0.0009 Low frequencies --- 188.9072 300.4823 479.9745 Diagonal vibrational polarizability: 0.9977091 1.1348457 3.8305850 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 -- 188.9072 300.4819 479.9744 Red. masses -- 1.7761 2.2020 2.7132 Frc consts -- 0.0373 0.1171 0.3683 IR Inten -- 0.5523 0.7578 5.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 3 1 0.29 0.29 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 4 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 5 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 6 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 7 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 8 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 9 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 10 1 -0.06 -0.02 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 11 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.10 0.04 12 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 13 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.10 0.04 14 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 4 5 6 A A A Frequencies -- 519.5237 572.1508 674.4144 Red. masses -- 2.1479 5.4083 1.2854 Frc consts -- 0.3416 1.0431 0.3445 IR Inten -- 0.2300 0.1711 49.2681 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 2 6 0.01 0.02 0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 3 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 -0.19 0.01 0.03 4 1 -0.13 0.05 -0.23 -0.03 -0.20 -0.03 0.13 0.01 0.16 5 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 0.19 0.01 0.03 6 1 -0.13 -0.05 0.23 -0.03 0.20 0.03 -0.13 0.01 0.16 7 6 -0.03 0.00 0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 8 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 9 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 10 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 11 6 0.00 0.02 0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 12 1 0.04 0.08 0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 13 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 14 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 0.03 0.07 0.43 7 8 9 A A A Frequencies -- 761.6858 781.7574 856.6889 Red. masses -- 1.6512 1.4970 3.3207 Frc consts -- 0.5644 0.5390 1.4359 IR Inten -- 8.4199 0.7310 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 2 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 1 0.22 0.42 0.04 -0.11 0.00 -0.01 -0.05 0.04 0.10 4 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 5 1 -0.22 0.42 0.04 -0.11 0.00 0.01 -0.05 -0.04 -0.10 6 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 7 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 8 1 0.06 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 9 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 10 1 -0.06 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 6 0.09 0.06 -0.02 0.01 0.04 0.12 -0.08 -0.02 0.04 12 1 0.13 0.06 0.24 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 13 6 -0.09 0.06 -0.02 0.01 -0.04 -0.12 -0.08 0.02 -0.04 14 1 -0.13 0.06 0.24 -0.02 0.03 0.26 -0.14 -0.05 0.05 10 11 12 A A A Frequencies -- 935.4377 969.2371 973.9755 Red. masses -- 2.2537 2.7473 1.3338 Frc consts -- 1.1619 1.5206 0.7455 IR Inten -- 5.5478 0.6724 2.2082 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.03 -0.03 -0.08 -0.04 -0.03 0.02 0.00 2 6 -0.15 0.05 -0.03 -0.03 0.08 0.04 0.03 0.02 0.00 3 1 -0.14 0.16 -0.03 -0.05 0.12 0.04 0.02 -0.09 0.01 4 1 -0.33 0.34 -0.04 -0.11 0.19 0.02 0.02 0.08 0.05 5 1 0.14 0.16 -0.03 -0.05 -0.12 -0.04 -0.02 -0.09 0.01 6 1 0.33 0.34 -0.04 -0.11 -0.19 -0.02 -0.02 0.08 0.05 7 6 0.08 -0.14 0.03 -0.05 -0.09 0.01 -0.01 -0.04 0.07 8 1 0.23 -0.15 0.04 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 9 6 -0.08 -0.14 0.03 -0.05 0.09 0.00 0.01 -0.04 0.07 10 1 -0.23 -0.15 0.04 -0.42 0.11 0.10 -0.06 -0.09 -0.43 11 6 -0.05 0.04 0.01 0.12 0.20 -0.06 0.03 0.01 -0.08 12 1 -0.18 0.24 -0.07 0.04 0.39 -0.05 0.07 0.12 0.50 13 6 0.05 0.04 0.01 0.12 -0.20 0.06 -0.03 0.01 -0.08 14 1 0.18 0.24 -0.07 0.04 -0.38 0.05 -0.07 0.12 0.50 13 14 15 A A A Frequencies -- 990.5769 1010.0056 1045.8588 Red. masses -- 1.2497 3.1855 2.0082 Frc consts -- 0.7225 1.9146 1.2942 IR Inten -- 0.0312 2.5987 1.2101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.16 -0.09 0.03 0.02 0.00 0.18 2 6 0.00 -0.02 0.01 -0.16 -0.09 0.03 0.02 0.00 -0.18 3 1 0.07 -0.04 0.00 0.09 0.20 -0.02 -0.48 -0.11 -0.09 4 1 -0.01 -0.03 -0.03 -0.25 -0.18 -0.25 0.27 -0.01 0.29 5 1 0.07 0.04 0.00 -0.09 0.20 -0.02 -0.48 0.11 0.09 6 1 -0.01 0.03 0.03 0.25 -0.18 -0.25 0.27 0.01 -0.29 7 6 -0.02 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.02 0.11 8 1 0.04 -0.04 -0.39 0.00 0.14 -0.23 -0.01 -0.05 -0.16 9 6 -0.02 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.02 -0.11 10 1 0.04 0.04 0.39 0.00 0.14 -0.23 -0.01 0.05 0.16 11 6 0.01 0.02 0.08 -0.16 -0.09 -0.02 0.01 0.02 0.01 12 1 -0.07 -0.05 -0.56 -0.13 -0.03 0.33 0.04 0.00 0.12 13 6 0.01 -0.02 -0.08 0.16 -0.09 -0.02 0.01 -0.02 -0.01 14 1 -0.07 0.05 0.57 0.13 -0.03 0.33 0.04 0.00 -0.12 16 17 18 A A A Frequencies -- 1073.7496 1176.9058 1191.7030 Red. masses -- 1.6882 1.0336 1.1395 Frc consts -- 1.1468 0.8435 0.9534 IR Inten -- 2.0764 0.0233 4.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.02 0.01 0.02 0.02 -0.01 -0.01 -0.05 2 6 0.06 -0.13 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 1 0.19 -0.26 -0.04 -0.05 0.01 -0.01 -0.38 0.48 0.00 4 1 0.19 -0.38 -0.08 -0.16 0.30 0.04 0.20 -0.23 0.05 5 1 0.19 0.26 0.04 -0.05 -0.01 0.01 0.38 0.48 0.00 6 1 0.19 0.38 0.08 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 7 6 -0.05 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 8 1 -0.17 0.05 0.04 0.42 0.02 0.04 0.11 -0.01 -0.08 9 6 -0.05 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 10 1 -0.17 -0.05 -0.04 0.42 -0.02 -0.04 -0.11 -0.01 -0.08 11 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.15 0.34 0.05 -0.22 0.39 -0.03 0.03 -0.06 -0.05 13 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.15 -0.34 -0.05 -0.22 -0.39 0.03 -0.03 -0.06 -0.05 19 20 21 A A A Frequencies -- 1207.8613 1273.3125 1360.0224 Red. masses -- 1.0982 1.2086 1.2920 Frc consts -- 0.9440 1.1545 1.4081 IR Inten -- 0.7576 4.9945 0.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.06 0.07 0.00 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.06 0.07 0.00 3 1 -0.04 0.05 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 4 1 0.05 -0.12 -0.02 -0.27 0.41 0.00 0.23 -0.40 -0.03 5 1 0.04 0.05 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 6 1 -0.05 -0.12 -0.02 -0.27 -0.41 0.00 -0.23 -0.40 -0.03 7 6 -0.04 -0.03 0.01 -0.03 0.02 -0.02 -0.05 -0.01 0.00 8 1 -0.53 -0.04 -0.07 -0.21 0.02 0.00 0.33 -0.01 0.04 9 6 0.04 -0.03 0.01 -0.03 -0.02 0.02 0.05 -0.01 0.00 10 1 0.53 -0.04 -0.07 -0.21 -0.02 0.00 -0.33 -0.01 0.04 11 6 -0.02 0.03 0.01 0.03 -0.01 0.00 0.02 -0.04 0.01 12 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.15 0.29 -0.03 13 6 0.02 0.03 0.01 0.03 0.01 0.00 -0.02 -0.04 0.01 14 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.15 0.29 -0.03 22 23 24 A A A Frequencies -- 1369.4625 1409.6455 1448.0182 Red. masses -- 1.5834 1.5842 1.6795 Frc consts -- 1.7496 1.8547 2.0748 IR Inten -- 2.2963 1.4468 0.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 -0.03 -0.09 -0.06 0.01 0.01 0.00 0.00 2 6 0.05 -0.14 0.03 0.09 -0.06 0.01 0.01 0.00 0.00 3 1 -0.26 0.59 0.05 -0.11 0.12 0.03 0.11 0.02 -0.01 4 1 -0.12 0.10 -0.01 -0.15 0.34 0.02 0.08 -0.04 0.08 5 1 -0.26 -0.59 -0.05 0.11 0.12 0.03 0.11 -0.02 0.01 6 1 -0.12 -0.10 0.01 0.15 0.34 0.02 0.08 0.04 -0.08 7 6 -0.03 0.03 0.01 -0.09 0.04 -0.02 -0.10 0.04 -0.02 8 1 -0.14 0.02 -0.02 0.31 0.06 0.04 0.48 0.05 0.06 9 6 -0.03 -0.03 -0.01 0.09 0.04 -0.02 -0.10 -0.04 0.02 10 1 -0.14 -0.02 0.02 -0.31 0.06 0.04 0.48 -0.05 -0.06 11 6 0.02 -0.01 0.00 0.01 -0.06 0.01 0.01 0.13 -0.02 12 1 0.06 -0.08 0.02 -0.23 0.38 -0.03 0.28 -0.35 0.03 13 6 0.02 0.01 0.00 -0.01 -0.06 0.01 0.01 -0.13 0.02 14 1 0.06 0.08 -0.02 0.23 0.38 -0.03 0.28 0.35 -0.03 25 26 27 A A A Frequencies -- 1481.5997 1493.3857 1656.9087 Red. masses -- 1.0792 1.1103 7.1834 Frc consts -- 1.3958 1.4590 11.6192 IR Inten -- 1.7647 2.1687 1.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 2 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 1 0.42 0.24 -0.09 0.43 0.22 -0.09 -0.09 0.02 0.01 4 1 0.16 0.11 0.47 0.15 0.10 0.47 -0.20 0.19 -0.07 5 1 -0.42 0.24 -0.09 0.43 -0.22 0.09 -0.09 -0.02 -0.01 6 1 -0.16 0.11 0.47 0.15 -0.10 -0.47 -0.20 -0.19 0.07 7 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 0.16 0.03 8 1 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.24 0.19 -0.07 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 -0.16 -0.03 10 1 0.00 0.00 0.00 -0.07 0.01 0.01 -0.24 -0.19 0.07 11 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 12 1 -0.01 0.03 0.00 -0.03 0.03 -0.01 -0.04 -0.18 0.04 13 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 14 1 0.01 0.03 0.00 -0.03 -0.03 0.01 -0.04 0.18 -0.04 28 29 30 A A A Frequencies -- 1720.8114 2978.9102 2989.5412 Red. masses -- 5.4399 1.0744 1.0696 Frc consts -- 9.4910 5.6173 5.6322 IR Inten -- 0.4856 15.3160 60.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.01 0.05 0.02 -0.01 -0.05 2 6 0.04 0.01 0.00 -0.01 -0.01 -0.05 -0.02 -0.01 -0.05 3 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.68 4 1 0.12 -0.03 0.10 0.05 0.03 -0.04 0.14 0.09 -0.09 5 1 -0.07 0.01 -0.01 0.10 -0.02 -0.70 -0.09 0.01 0.67 6 1 -0.12 -0.03 0.10 0.05 -0.03 0.04 -0.14 0.09 -0.09 7 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3074.6558 3074.7652 3164.0509 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0534 6.0869 6.3919 IR Inten -- 39.1810 24.4347 0.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 2 6 -0.05 -0.03 0.03 0.04 0.02 -0.03 0.00 0.00 0.00 3 1 -0.02 -0.01 -0.07 0.03 0.01 0.16 0.00 0.00 0.01 4 1 0.58 0.37 -0.31 -0.48 -0.30 0.26 -0.02 -0.01 0.01 5 1 -0.02 0.01 0.04 -0.04 0.01 0.17 0.00 0.00 0.01 6 1 0.49 -0.32 0.27 0.57 -0.36 0.31 0.02 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.43 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 34 35 36 A A A Frequencies -- 3170.9056 3185.6709 3194.8917 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4332 6.5585 6.6103 IR Inten -- 6.0793 53.1501 21.6549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.03 0.02 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 7 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 8 1 0.00 0.57 -0.06 0.00 0.55 -0.06 0.00 0.40 -0.05 9 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 0.04 0.00 10 1 0.00 -0.57 0.06 0.00 0.55 -0.06 0.00 -0.40 0.04 11 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 0.05 0.02 -0.01 12 1 0.35 0.19 -0.06 0.38 0.20 -0.07 -0.50 -0.27 0.09 13 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 0.05 -0.02 0.01 14 1 0.35 -0.19 0.06 -0.38 0.20 -0.07 -0.50 0.27 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.89073 357.71864 674.55515 X 1.00000 0.00058 0.00001 Y -0.00058 1.00000 -0.00108 Z -0.00001 0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24213 0.12840 Rotational constants (GHZ): 5.05685 5.04514 2.67545 Zero-point vibrational energy 321541.0 (Joules/Mol) 76.85014 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.79 432.33 690.58 747.48 823.20 (Kelvin) 970.33 1095.89 1124.77 1232.58 1345.88 1394.51 1401.33 1425.22 1453.17 1504.76 1544.88 1693.30 1714.59 1737.84 1832.01 1956.77 1970.35 2028.16 2083.37 2131.69 2148.65 2383.92 2475.86 4285.98 4301.28 4423.74 4423.90 4552.36 4562.22 4583.46 4596.73 Zero-point correction= 0.122468 (Hartree/Particle) Thermal correction to Energy= 0.127656 Thermal correction to Enthalpy= 0.128601 Thermal correction to Gibbs Free Energy= 0.094207 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.037 72.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.374 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.875 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465271D-43 -43.332294 -99.776293 Total V=0 0.998117D+13 12.999181 29.931721 Vib (Bot) 0.157294D-55 -55.803287 -128.491816 Vib (Bot) 1 0.105988D+01 0.025258 0.058159 Vib (Bot) 2 0.632734D+00 -0.198779 -0.457705 Vib (Bot) 3 0.348457D+00 -0.457851 -1.054241 Vib (Bot) 4 0.310832D+00 -0.507475 -1.168504 Vib (Bot) 5 0.268423D+00 -0.571181 -1.315192 Vib (V=0) 0.337433D+01 0.528188 1.216198 Vib (V=0) 1 0.167190D+01 0.223211 0.513962 Vib (V=0) 2 0.130644D+01 0.116091 0.267309 Vib (V=0) 3 0.110944D+01 0.045105 0.103859 Vib (V=0) 4 0.108874D+01 0.036925 0.085022 Vib (V=0) 5 0.106750D+01 0.028366 0.065315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105049D+06 5.021394 11.562186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003540 0.000002550 -0.000001966 2 6 0.000010939 -0.000005302 0.000005745 3 1 -0.000001611 -0.000004494 0.000000778 4 1 0.000000644 0.000001304 0.000000578 5 1 -0.000002237 0.000000546 0.000002533 6 1 0.000001133 -0.000002002 -0.000001544 7 6 -0.000012773 -0.000002602 -0.000012053 8 1 0.000003940 -0.000003494 0.000009376 9 6 -0.000007116 0.000010970 0.000000378 10 1 0.000001553 0.000002143 0.000000195 11 6 0.000012481 0.000002670 -0.000017451 12 1 -0.000003952 -0.000006918 0.000005961 13 6 -0.000007437 0.000007089 0.000004113 14 1 0.000000897 -0.000002458 0.000003358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017451 RMS 0.000006104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010519 RMS 0.000003209 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 --- 0.00256 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05128 0.07426 0.07898 0.09237 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12338 0.17998 Eigenvalues --- 0.18244 0.20078 0.25829 0.27183 0.28312 Eigenvalues --- 0.31730 0.31888 0.32847 0.33583 0.33831 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56393 Eigenvalues --- 0.57496 Angle between quadratic step and forces= 63.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90850 0.00000 0.00000 0.00002 0.00002 2.90852 R2 2.08402 0.00000 0.00000 -0.00001 -0.00001 2.08401 R3 2.07013 0.00000 0.00000 0.00001 0.00001 2.07013 R4 2.85690 0.00000 0.00000 0.00001 0.00001 2.85691 R5 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 R6 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R7 2.85692 0.00000 0.00000 -0.00001 -0.00001 2.85691 R8 2.05450 0.00000 0.00000 0.00000 0.00000 2.05451 R9 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R10 2.05451 0.00000 0.00000 -0.00001 -0.00001 2.05451 R11 2.53800 -0.00001 0.00000 -0.00001 -0.00001 2.53799 R12 2.05420 0.00000 0.00000 0.00001 0.00001 2.05420 R13 2.77225 -0.00001 0.00000 -0.00004 -0.00004 2.77221 R14 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 A1 1.91223 0.00000 0.00000 0.00003 0.00003 1.91226 A2 1.91979 0.00000 0.00000 -0.00002 -0.00002 1.91977 A3 1.95336 0.00000 0.00000 0.00002 0.00002 1.95338 A4 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A5 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A6 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A7 1.91225 0.00000 0.00000 0.00001 0.00001 1.91226 A8 1.91979 0.00000 0.00000 -0.00002 -0.00002 1.91977 A9 1.95338 -0.00001 0.00000 0.00000 0.00000 1.95338 A10 1.84916 0.00000 0.00000 0.00000 0.00000 1.84915 A11 1.89107 0.00000 0.00000 0.00004 0.00004 1.89111 A12 1.93496 0.00000 0.00000 -0.00003 -0.00003 1.93494 A13 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07177 A14 2.10130 0.00001 0.00000 0.00005 0.00005 2.10135 A15 2.10801 0.00000 0.00000 -0.00003 -0.00003 2.10798 A16 2.07175 0.00000 0.00000 0.00002 0.00002 2.07177 A17 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A18 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A19 2.10633 -0.00001 0.00000 -0.00008 -0.00008 2.10625 A20 2.10686 0.00000 0.00000 0.00003 0.00003 2.10689 A21 2.06981 0.00001 0.00000 0.00005 0.00005 2.06986 A22 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A23 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A24 2.06984 0.00000 0.00000 0.00002 0.00002 2.06986 D1 -2.82353 0.00000 0.00000 0.00017 0.00017 -2.82336 D2 -0.79754 0.00000 0.00000 0.00016 0.00016 -0.79737 D3 1.36161 0.00000 0.00000 0.00012 0.00012 1.36172 D4 -0.79753 0.00000 0.00000 0.00016 0.00016 -0.79737 D5 1.22846 0.00000 0.00000 0.00015 0.00015 1.22861 D6 -2.89558 0.00000 0.00000 0.00010 0.00010 -2.89548 D7 1.36156 0.00000 0.00000 0.00016 0.00016 1.36172 D8 -2.89564 0.00000 0.00000 0.00016 0.00016 -2.89548 D9 -0.73649 0.00000 0.00000 0.00011 0.00011 -0.73638 D10 -2.68570 0.00000 0.00000 0.00009 0.00009 -2.68561 D11 0.52464 0.00000 0.00000 -0.00003 -0.00003 0.52461 D12 1.48711 0.00000 0.00000 0.00006 0.00006 1.48717 D13 -1.58573 0.00000 0.00000 -0.00006 -0.00006 -1.58579 D14 -0.53514 0.00000 0.00000 0.00008 0.00008 -0.53506 D15 2.67520 0.00000 0.00000 -0.00004 -0.00004 2.67516 D16 -2.68526 0.00000 0.00000 -0.00035 -0.00035 -2.68561 D17 0.52471 0.00000 0.00000 -0.00010 -0.00010 0.52461 D18 1.48756 0.00000 0.00000 -0.00039 -0.00039 1.48717 D19 -1.58565 0.00000 0.00000 -0.00014 -0.00014 -1.58579 D20 -0.53467 0.00000 0.00000 -0.00039 -0.00039 -0.53506 D21 2.67531 0.00000 0.00000 -0.00014 -0.00014 2.67516 D22 -0.03351 0.00000 0.00000 0.00002 0.00002 -0.03349 D23 3.08785 0.00000 0.00000 -0.00013 -0.00013 3.08772 D24 -3.10528 0.00000 0.00000 0.00027 0.00027 -3.10501 D25 0.01607 0.00000 0.00000 0.00013 0.00013 0.01620 D26 3.08753 0.00000 0.00000 0.00019 0.00019 3.08772 D27 -0.03344 0.00000 0.00000 -0.00005 -0.00005 -0.03349 D28 0.01612 0.00000 0.00000 0.00007 0.00007 0.01620 D29 -3.10485 0.00000 0.00000 -0.00017 -0.00017 -3.10501 D30 -0.24096 0.00000 0.00000 0.00006 0.00006 -0.24090 D31 2.92046 0.00000 0.00000 0.00020 0.00020 2.92066 D32 2.92083 0.00000 0.00000 -0.00017 -0.00017 2.92066 D33 -0.20093 0.00000 0.00000 -0.00003 -0.00003 -0.20097 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-5.922517D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1028 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1028 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,13) 1.343 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3431 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.467 -DE/DX = 0.0 ! ! R14 R(13,14) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.563 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9961 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9191 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.9493 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.3539 -DE/DX = 0.0 ! ! A6 A(6,1,9) 110.8633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5636 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9958 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.9205 -DE/DX = 0.0 ! ! A10 A(3,2,4) 105.9489 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.3506 -DE/DX = 0.0 ! ! A12 A(4,2,7) 110.8652 -DE/DX = 0.0 ! ! A13 A(2,7,8) 118.7058 -DE/DX = 0.0 ! ! A14 A(2,7,13) 120.3958 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.7803 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.7026 -DE/DX = 0.0 ! ! A17 A(1,9,11) 120.3987 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.7794 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.684 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7144 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5914 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7173 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.6794 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5934 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.7761 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -45.6955 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 78.0145 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -45.6952 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 70.3854 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -165.9046 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 78.0116 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) -165.9077 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) -42.1978 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -153.8791 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 30.0597 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 85.2053 -DE/DX = 0.0 ! ! D13 D(5,1,9,11) -90.8559 -DE/DX = 0.0 ! ! D14 D(6,1,9,10) -30.661 -DE/DX = 0.0 ! ! D15 D(6,1,9,11) 153.2778 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -153.8542 -DE/DX = 0.0 ! ! D17 D(1,2,7,13) 30.0639 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) 85.2308 -DE/DX = 0.0 ! ! D19 D(3,2,7,13) -90.8511 -DE/DX = 0.0 ! ! D20 D(4,2,7,8) -30.6342 -DE/DX = 0.0 ! ! D21 D(4,2,7,13) 153.2839 -DE/DX = 0.0 ! ! D22 D(2,7,13,11) -1.9198 -DE/DX = 0.0 ! ! D23 D(2,7,13,14) 176.9206 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.9197 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.9207 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.9024 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -1.916 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.9238 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.8947 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.8058 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3301 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3515 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d,p)|C6H8|VL915|20-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,0.7612488854,-0.6771996443,-0.0 040710431|C,2.3003065129,-0.6650132261,-0.0080481421|H,2.6766200871,-1 .2793925077,0.8268857486|H,2.6762893775,-1.13694184,-0.9223600203|H,0. 386868813,-0.3551847238,-0.9901483208|H,0.3950987799,-1.6998903678,0.1 376272819|C,2.8540325056,0.7336279598,0.1428874256|H,3.8403678553,0.95 10046816,-0.2594650433|C,0.1922592724,0.2488387279,1.0467652409|H,-0.7 942826169,0.0362102054,1.4511550326|C,0.8609102018,1.3549313704,1.4118 08423|H,0.4333320021,2.0499448921,2.1299840352|C,2.1719974369,1.663949 5706,0.8307053863|H,2.5883994671,2.6562278719,0.9844874555||Version=EM 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:46:50 2018.