Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exer cise 1\opt_reactants_wiki_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23839 0.29412 0. H -0.98955 -0.75139 -0.16208 H -1.60344 0.51979 0.99642 C -2.13488 3.00617 0.0421 H -2.23296 2.60709 1.04981 H -2.44334 4.04911 -0.01911 C -0.60093 1.28817 -0.75808 C -1.00414 2.61152 -0.71936 H 0.10731 0.98148 -1.52702 H -0.60104 3.30398 -1.45617 C -3.69337 1.98461 -0.68422 H -3.77442 2.47334 -1.65213 H -4.42458 2.35279 0.03429 C -3.45822 0.58125 -0.69001 H -3.87836 -0.03325 0.10092 H -3.29041 0.06812 -1.63011 Add virtual bond connecting atoms C11 and C4 Dist= 3.78D+00. The following ModRedundant input section has been read: B 4 11 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,7) 1.4033 estimate D2E/DX2 ! ! R4 R(1,14) 2.3423 Frozen ! ! R5 R(4,5) 1.0883 estimate D2E/DX2 ! ! R6 R(4,6) 1.0893 estimate D2E/DX2 ! ! R7 R(4,8) 1.4192 estimate D2E/DX2 ! ! R8 R(4,11) 2.0 Frozen ! ! R9 R(7,8) 1.384 estimate D2E/DX2 ! ! R10 R(7,9) 1.0895 estimate D2E/DX2 ! ! R11 R(8,10) 1.0885 estimate D2E/DX2 ! ! R12 R(11,12) 1.0873 estimate D2E/DX2 ! ! R13 R(11,13) 1.0893 estimate D2E/DX2 ! ! R14 R(11,14) 1.4229 estimate D2E/DX2 ! ! R15 R(14,15) 1.0861 estimate D2E/DX2 ! ! R16 R(14,16) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.4626 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7924 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.1094 estimate D2E/DX2 ! ! A4 A(5,4,6) 112.1853 estimate D2E/DX2 ! ! A5 A(5,4,8) 117.8167 estimate D2E/DX2 ! ! A6 A(5,4,11) 94.5163 estimate D2E/DX2 ! ! A7 A(6,4,8) 117.4969 estimate D2E/DX2 ! ! A8 A(6,4,11) 104.3576 estimate D2E/DX2 ! ! A9 A(8,4,11) 106.4971 estimate D2E/DX2 ! ! A10 A(1,7,8) 121.9987 estimate D2E/DX2 ! ! A11 A(1,7,9) 118.5016 estimate D2E/DX2 ! ! A12 A(8,7,9) 118.5757 estimate D2E/DX2 ! ! A13 A(4,8,7) 120.8666 estimate D2E/DX2 ! ! A14 A(4,8,10) 118.772 estimate D2E/DX2 ! ! A15 A(7,8,10) 118.781 estimate D2E/DX2 ! ! A16 A(4,11,12) 98.7301 estimate D2E/DX2 ! ! A17 A(4,11,13) 96.3669 estimate D2E/DX2 ! ! A18 A(4,11,14) 112.1142 estimate D2E/DX2 ! ! A19 A(12,11,13) 112.6576 estimate D2E/DX2 ! ! A20 A(12,11,14) 116.8719 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.5497 estimate D2E/DX2 ! ! A22 A(11,14,15) 119.4129 estimate D2E/DX2 ! ! A23 A(11,14,16) 119.7302 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.0599 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 171.2525 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 2.4151 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -36.6677 estimate D2E/DX2 ! ! D4 D(3,1,7,9) 154.495 estimate D2E/DX2 ! ! D5 D(5,4,8,7) 44.8853 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -149.6219 estimate D2E/DX2 ! ! D7 D(6,4,8,7) -176.0081 estimate D2E/DX2 ! ! D8 D(6,4,8,10) -10.5153 estimate D2E/DX2 ! ! D9 D(11,4,8,7) -59.5396 estimate D2E/DX2 ! ! D10 D(11,4,8,10) 105.9532 estimate D2E/DX2 ! ! D11 D(5,4,11,12) 170.0165 estimate D2E/DX2 ! ! D12 D(5,4,11,13) 55.8561 estimate D2E/DX2 ! ! D13 D(5,4,11,14) -66.2036 estimate D2E/DX2 ! ! D14 D(6,4,11,12) 55.7357 estimate D2E/DX2 ! ! D15 D(6,4,11,13) -58.4247 estimate D2E/DX2 ! ! D16 D(6,4,11,14) 179.5157 estimate D2E/DX2 ! ! D17 D(8,4,11,12) -69.2139 estimate D2E/DX2 ! ! D18 D(8,4,11,13) 176.6258 estimate D2E/DX2 ! ! D19 D(8,4,11,14) 54.5661 estimate D2E/DX2 ! ! D20 D(1,7,8,4) -3.4127 estimate D2E/DX2 ! ! D21 D(1,7,8,10) -168.9042 estimate D2E/DX2 ! ! D22 D(9,7,8,4) 165.4168 estimate D2E/DX2 ! ! D23 D(9,7,8,10) -0.0747 estimate D2E/DX2 ! ! D24 D(4,11,14,15) 100.068 estimate D2E/DX2 ! ! D25 D(4,11,14,16) -108.0587 estimate D2E/DX2 ! ! D26 D(12,11,14,15) -147.0046 estimate D2E/DX2 ! ! D27 D(12,11,14,16) 4.8687 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -9.6169 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 142.2564 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238390 0.294118 0.000000 2 1 0 -0.989550 -0.751387 -0.162082 3 1 0 -1.603442 0.519795 0.996417 4 6 0 -2.134881 3.006172 0.042097 5 1 0 -2.232958 2.607095 1.049807 6 1 0 -2.443336 4.049112 -0.019113 7 6 0 -0.600933 1.288169 -0.758076 8 6 0 -1.004143 2.611518 -0.719360 9 1 0 0.107315 0.981478 -1.527024 10 1 0 -0.601042 3.303977 -1.456165 11 6 0 -3.693367 1.984612 -0.684223 12 1 0 -3.774421 2.473341 -1.652132 13 1 0 -4.424575 2.352793 0.034294 14 6 0 -3.458218 0.581251 -0.690005 15 1 0 -3.878359 -0.033248 0.100919 16 1 0 -3.290414 0.068121 -1.630114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086864 0.000000 3 H 1.084915 1.826167 0.000000 4 C 2.856695 3.933538 2.715736 0.000000 5 H 2.727842 3.780759 2.180817 1.088284 0.000000 6 H 3.943633 5.017841 3.767333 1.089319 1.807280 7 C 1.403270 2.160097 2.161867 2.438198 2.769750 8 C 2.437764 3.408798 2.770985 1.419203 2.154056 9 H 2.148299 2.463534 3.083439 3.404258 3.841818 10 H 3.403804 4.274525 3.843388 2.164749 3.070617 11 C 3.058242 3.881874 3.055818 2.000001 2.350987 12 H 3.729612 4.513826 3.942626 2.417108 3.113595 13 H 3.793560 4.633993 3.499193 2.381106 2.428811 14 C 2.342261 2.854636 2.507586 2.857873 2.938069 15 H 2.662102 2.988329 2.506595 3.504461 3.252560 16 H 2.630427 2.849682 3.154132 3.572631 3.840127 6 7 8 9 10 6 H 0.000000 7 C 3.400488 0.000000 8 C 2.151348 1.383954 0.000000 9 H 4.264973 1.089475 2.131828 0.000000 10 H 2.452426 2.133263 1.088518 2.429155 0.000000 11 C 2.503419 3.170747 2.761552 4.020171 3.449506 12 H 2.630892 3.503569 2.926362 4.160430 3.286137 13 H 2.608766 4.047408 3.512021 4.985604 4.212555 14 C 3.675070 2.944222 3.185173 3.684265 4.020410 15 H 4.328898 3.636693 3.991085 4.423287 4.929745 16 H 4.377346 3.079330 3.539121 3.519860 4.211145 11 12 13 14 15 11 C 0.000000 12 H 1.087324 0.000000 13 H 1.089261 1.811426 0.000000 14 C 1.422937 2.146084 2.144019 0.000000 15 H 2.173115 3.060552 2.448670 1.086135 0.000000 16 H 2.174861 2.453534 3.045702 1.084097 1.830964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846618 -1.318189 0.459187 2 1 0 1.095458 -2.363694 0.297105 3 1 0 0.481566 -1.092512 1.455604 4 6 0 -0.049873 1.393865 0.501284 5 1 0 -0.147950 0.994788 1.508994 6 1 0 -0.358328 2.436805 0.440074 7 6 0 1.484075 -0.324138 -0.298889 8 6 0 1.080865 0.999211 -0.260173 9 1 0 2.192323 -0.630829 -1.067837 10 1 0 1.483966 1.691670 -0.996978 11 6 0 -1.608359 0.372305 -0.225036 12 1 0 -1.689413 0.861034 -1.192945 13 1 0 -2.339567 0.740486 0.493481 14 6 0 -1.373210 -1.031056 -0.230818 15 1 0 -1.793351 -1.645555 0.560106 16 1 0 -1.205406 -1.544186 -1.170927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262593 3.5236749 2.2988651 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.599876524259 -2.491015919804 0.867737386214 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 1.599876524259 -2.491015919804 0.867737386214 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 1.599876524259 -2.491015919804 0.867737386214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.599876524259 -2.491015919804 0.867737386214 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.070116069234 -4.466734017978 0.561446795144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.070116069234 -4.466734017978 0.561446795144 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.910028199692 -2.064548228158 2.750692630366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.910028199692 -2.064548228158 2.750692630366 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.094246190350 2.634023317132 0.947289187230 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -0.094246190350 2.634023317132 0.947289187230 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -0.094246190350 2.634023317132 0.947289187230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.094246190350 2.634023317132 0.947289187230 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.279584824379 1.879877072375 2.851585108601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.279584824379 1.879877072375 2.851585108601 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.677141758506 4.604894262411 0.831619050636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.677141758506 4.604894262411 0.831619050636 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.804495586312 -0.612531710329 -0.564818641699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 2.804495586312 -0.612531710329 -0.564818641699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 2.804495586312 -0.612531710329 -0.564818641699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.804495586312 -0.612531710329 -0.564818641699 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.042538993205 1.888235441621 -0.491656004738 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 2.042538993205 1.888235441621 -0.491656004738 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 2.042538993205 1.888235441621 -0.491656004738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.042538993205 1.888235441621 -0.491656004738 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.142890368070 -1.192093644027 -2.017919772129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.142890368070 -1.192093644027 -2.017919772129 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.804289424795 3.196793346141 -1.884015668079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 2.804289424795 3.196793346141 -1.884015668079 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -3.039357820373 0.703554548600 -0.425256697607 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -3.039357820373 0.703554548600 -0.425256697607 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -3.039357820373 0.703554548600 -0.425256697607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -3.039357820373 0.703554548600 -0.425256697607 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.192527726321 1.627118504506 -2.254339629162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.192527726321 1.627118504506 -2.254339629162 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -4.421140719675 1.399315740143 0.932543654216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -4.421140719675 1.399315740143 0.932543654216 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.594990483686 -1.948413385816 -0.436183094107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 -2.594990483686 -1.948413385816 -0.436183094107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 -2.594990483686 -1.948413385816 -0.436183094107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.594990483686 -1.948413385816 -0.436183094107 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.388941855595 -3.109648242549 1.058446657819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.388941855595 -3.109648242549 1.058446657819 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.277886833516 -2.918088541285 -2.212731639168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.277886833516 -2.918088541285 -2.212731639168 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8892133772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546304515 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 Alpha occ. eigenvalues -- -10.17231 -0.80000 -0.73841 -0.70551 -0.61881 Alpha occ. eigenvalues -- -0.57702 -0.51225 -0.48266 -0.45683 -0.41512 Alpha occ. eigenvalues -- -0.40178 -0.39040 -0.36192 -0.35292 -0.33795 Alpha occ. eigenvalues -- -0.33465 -0.23930 -0.20397 Alpha virt. eigenvalues -- -0.01362 0.02920 0.09767 0.11206 0.13747 Alpha virt. eigenvalues -- 0.14179 0.14783 0.15158 0.17498 0.20332 Alpha virt. eigenvalues -- 0.20575 0.23923 0.24981 0.28115 0.30916 Alpha virt. eigenvalues -- 0.36776 0.41622 0.47685 0.50167 0.52194 Alpha virt. eigenvalues -- 0.55787 0.58123 0.58513 0.61268 0.62633 Alpha virt. eigenvalues -- 0.63993 0.65739 0.66598 0.69574 0.72486 Alpha virt. eigenvalues -- 0.75917 0.81506 0.83707 0.85472 0.86540 Alpha virt. eigenvalues -- 0.86684 0.88340 0.89338 0.93556 0.95093 Alpha virt. eigenvalues -- 0.95819 0.98330 0.99176 1.04350 1.06621 Alpha virt. eigenvalues -- 1.13932 1.15388 1.24456 1.30825 1.36364 Alpha virt. eigenvalues -- 1.41621 1.49239 1.53918 1.60780 1.62912 Alpha virt. eigenvalues -- 1.74730 1.76632 1.81357 1.89430 1.92702 Alpha virt. eigenvalues -- 1.96142 1.96744 2.03143 2.05327 2.08469 Alpha virt. eigenvalues -- 2.09635 2.16648 2.17084 2.18529 2.23542 Alpha virt. eigenvalues -- 2.27834 2.28222 2.42447 2.49934 2.57408 Alpha virt. eigenvalues -- 2.59123 2.61148 2.62043 2.67458 2.85851 Alpha virt. eigenvalues -- 3.02899 4.11098 4.22067 4.27744 4.28664 Alpha virt. eigenvalues -- 4.44294 4.53995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18975 -10.18823 -10.18697 -10.18558 -10.17499 1 1 C 1S -0.00251 0.00060 0.99274 -0.00103 -0.02164 2 2S -0.00052 0.00017 0.04962 -0.00076 -0.00138 3 2PX 0.00016 0.00000 -0.00025 0.00008 -0.00019 4 2PY -0.00016 0.00002 0.00013 -0.00008 -0.00021 5 2PZ -0.00004 0.00002 -0.00004 0.00001 0.00016 6 3S 0.00276 -0.00078 -0.01721 0.00318 0.00494 7 3PX -0.00051 0.00011 0.00050 -0.00136 0.00079 8 3PY 0.00165 -0.00041 -0.00201 0.00086 0.00181 9 3PZ 0.00004 0.00010 0.00058 -0.00029 -0.00084 10 4XX -0.00017 0.00001 -0.00921 0.00004 -0.00004 11 4YY -0.00013 0.00003 -0.00884 -0.00027 -0.00001 12 4ZZ -0.00012 0.00002 -0.00898 -0.00020 0.00003 13 4XY -0.00001 0.00002 0.00006 -0.00007 -0.00010 14 4XZ -0.00005 0.00000 -0.00017 0.00007 0.00015 15 4YZ -0.00004 0.00001 0.00000 -0.00007 0.00014 16 2 H 1S 0.00003 -0.00001 -0.00027 -0.00003 -0.00005 17 2S 0.00055 -0.00004 0.00212 -0.00003 0.00008 18 3 H 1S -0.00022 0.00006 0.00004 -0.00028 -0.00016 19 2S -0.00073 0.00002 0.00295 -0.00037 -0.00011 20 4 C 1S 0.99295 -0.00610 0.00229 0.00044 -0.00173 21 2S 0.04999 -0.00095 -0.00034 0.00018 -0.00016 22 2PX -0.00013 -0.00009 0.00001 0.00007 -0.00009 23 2PY -0.00021 0.00003 0.00017 0.00005 0.00000 24 2PZ -0.00004 -0.00003 -0.00003 0.00004 0.00006 25 3S -0.01931 0.00367 0.00289 -0.00091 -0.00065 26 3PX -0.00037 -0.00118 0.00034 0.00005 0.00006 27 3PY 0.00193 -0.00143 -0.00141 0.00023 0.00039 28 3PZ 0.00099 -0.00057 -0.00012 0.00012 -0.00015 29 4XX -0.00901 -0.00002 -0.00017 -0.00003 0.00003 30 4YY -0.00885 -0.00009 -0.00019 0.00000 0.00008 31 4ZZ -0.00887 -0.00011 -0.00016 0.00000 0.00001 32 4XY -0.00023 0.00014 0.00000 -0.00004 -0.00002 33 4XZ -0.00019 0.00004 -0.00003 -0.00001 -0.00004 34 4YZ -0.00012 0.00008 0.00002 -0.00002 0.00000 35 5 H 1S 0.00011 -0.00027 -0.00019 0.00003 0.00006 36 2S 0.00308 -0.00022 -0.00066 0.00004 0.00015 37 6 H 1S -0.00012 -0.00010 0.00000 0.00001 -0.00002 38 2S 0.00238 -0.00003 0.00037 0.00014 0.00004 39 7 C 1S 0.00017 -0.00016 0.02140 -0.00033 0.98626 40 2S -0.00005 -0.00004 0.00063 -0.00008 0.04916 41 2PX 0.00005 0.00005 0.00011 0.00009 -0.00023 42 2PY -0.00002 -0.00001 0.00023 0.00005 -0.00010 43 2PZ -0.00003 0.00003 -0.00023 0.00001 0.00004 44 3S -0.00177 0.00059 0.00560 -0.00051 -0.01568 45 3PX 0.00097 -0.00029 -0.00179 0.00044 0.00197 46 3PY 0.00032 -0.00007 -0.00160 -0.00003 -0.00041 47 3PZ -0.00091 0.00013 0.00196 -0.00039 -0.00124 48 4XX 0.00001 -0.00004 -0.00035 -0.00007 -0.00936 49 4YY 0.00008 0.00000 -0.00052 -0.00006 -0.00903 50 4ZZ -0.00003 -0.00005 -0.00040 -0.00008 -0.00927 51 4XY -0.00004 0.00001 -0.00009 -0.00001 0.00000 52 4XZ -0.00003 0.00001 0.00005 0.00003 -0.00016 53 4YZ -0.00001 0.00000 0.00014 -0.00006 -0.00009 54 8 C 1S 0.01317 -0.00042 0.00037 -0.00009 0.11138 55 2S 0.00026 -0.00020 -0.00006 0.00002 0.00505 56 2PX 0.00020 0.00013 0.00004 0.00001 -0.00011 57 2PY -0.00011 0.00003 0.00005 0.00000 0.00033 58 2PZ -0.00019 0.00000 -0.00003 0.00003 -0.00005 59 3S 0.00600 0.00003 -0.00154 0.00037 0.00408 60 3PX -0.00268 0.00016 0.00085 -0.00014 -0.00001 61 3PY 0.00024 0.00022 0.00022 -0.00005 -0.00247 62 3PZ 0.00192 -0.00021 -0.00078 0.00008 0.00064 63 4XX -0.00039 -0.00009 -0.00003 0.00000 -0.00128 64 4YY -0.00028 -0.00012 0.00007 0.00002 -0.00140 65 4ZZ -0.00033 -0.00014 -0.00003 0.00000 -0.00124 66 4XY 0.00012 0.00002 -0.00002 -0.00002 0.00012 67 4XZ 0.00013 0.00000 -0.00003 0.00001 0.00003 68 4YZ -0.00010 0.00007 0.00000 0.00000 -0.00004 69 9 H 1S -0.00006 0.00002 -0.00007 0.00000 -0.00037 70 2S -0.00014 0.00001 0.00039 -0.00027 0.00166 71 10 H 1S -0.00010 0.00002 -0.00004 0.00001 -0.00006 72 2S 0.00036 -0.00028 -0.00009 -0.00001 0.00056 73 11 C 1S 0.00583 0.98941 -0.00058 -0.08469 0.00015 74 2S -0.00045 0.04953 0.00024 -0.00471 -0.00005 75 2PX 0.00008 0.00018 0.00000 -0.00008 -0.00006 76 2PY 0.00001 0.00004 0.00004 0.00033 0.00004 77 2PZ 0.00003 0.00011 -0.00001 -0.00001 0.00000 78 3S 0.00439 -0.01771 -0.00188 0.00689 0.00004 79 3PX 0.00174 -0.00113 -0.00090 0.00075 0.00002 80 3PY 0.00086 0.00048 0.00028 -0.00227 0.00007 81 3PZ 0.00073 -0.00054 -0.00023 0.00013 0.00032 82 4XX -0.00007 -0.00911 -0.00001 0.00063 -0.00004 83 4YY -0.00022 -0.00880 0.00010 0.00023 -0.00003 84 4ZZ -0.00025 -0.00884 0.00004 0.00059 -0.00007 85 4XY 0.00009 -0.00017 0.00004 0.00003 0.00003 86 4XZ 0.00010 -0.00017 -0.00005 0.00002 0.00001 87 4YZ 0.00002 -0.00007 0.00001 -0.00001 -0.00002 88 12 H 1S -0.00027 -0.00004 0.00010 -0.00016 0.00003 89 2S -0.00016 0.00270 0.00002 -0.00023 0.00003 90 13 H 1S -0.00020 -0.00003 0.00006 -0.00016 -0.00003 91 2S -0.00037 0.00278 0.00002 -0.00023 -0.00005 92 14 C 1S 0.00011 0.08430 0.00068 0.98938 0.00028 93 2S 0.00014 0.00369 -0.00073 0.04925 -0.00006 94 2PX 0.00003 0.00004 -0.00008 0.00022 -0.00017 95 2PY -0.00008 -0.00029 0.00007 0.00010 -0.00007 96 2PZ -0.00002 -0.00001 0.00000 0.00011 0.00010 97 3S -0.00109 0.00446 0.00382 -0.01669 0.00021 98 3PX -0.00063 -0.00004 0.00153 -0.00062 0.00050 99 3PY -0.00037 0.00242 0.00005 -0.00128 0.00040 100 3PZ -0.00013 0.00025 0.00037 -0.00030 -0.00077 101 4XX -0.00001 -0.00099 0.00001 -0.00921 -0.00010 102 4YY 0.00001 -0.00123 -0.00027 -0.00875 -0.00005 103 4ZZ -0.00003 -0.00092 -0.00023 -0.00890 -0.00010 104 4XY -0.00005 0.00012 0.00000 -0.00004 0.00001 105 4XZ 0.00001 -0.00002 0.00008 -0.00013 -0.00002 106 4YZ -0.00002 0.00002 0.00002 -0.00001 0.00004 107 15 H 1S 0.00007 -0.00021 -0.00017 -0.00012 0.00009 108 2S -0.00008 0.00019 -0.00044 0.00263 0.00056 109 16 H 1S 0.00009 -0.00018 -0.00029 -0.00010 -0.00018 110 2S 0.00001 0.00027 -0.00030 0.00258 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -10.17231 -0.80000 -0.73841 -0.70551 -0.61881 1 1 C 1S 0.00209 -0.08261 0.04081 0.12459 -0.10997 2 2S 0.00001 0.15665 -0.07920 -0.24285 0.21927 3 2PX -0.00002 0.02402 -0.03477 -0.03438 0.00130 4 2PY -0.00003 0.05222 -0.02633 -0.01681 -0.04612 5 2PZ 0.00002 -0.02597 0.01698 0.02139 0.05085 6 3S -0.00136 0.12468 -0.06572 -0.21839 0.20532 7 3PX -0.00001 -0.00078 -0.00731 -0.00224 -0.00188 8 3PY -0.00059 0.01442 -0.00635 -0.00166 -0.01698 9 3PZ 0.00005 -0.00122 -0.00050 -0.00219 0.01647 10 4XX 0.00003 -0.00564 0.00397 0.00758 -0.00835 11 4YY 0.00007 0.00357 -0.00235 -0.00157 0.00043 12 4ZZ -0.00001 -0.00114 0.00025 0.00076 -0.00007 13 4XY 0.00001 0.00221 -0.00244 -0.00068 -0.00493 14 4XZ -0.00007 -0.00532 0.00361 0.00729 -0.00506 15 4YZ -0.00005 -0.00340 0.00204 0.00085 0.00575 16 2 H 1S -0.00001 0.03678 -0.02130 -0.08321 0.10088 17 2S 0.00003 0.00842 -0.00531 -0.02295 0.03976 18 3 H 1S 0.00006 0.04411 -0.01652 -0.07365 0.10438 19 2S 0.00011 0.00684 0.00106 -0.01157 0.04522 20 4 C 1S -0.01335 -0.09245 -0.01688 -0.12734 -0.10093 21 2S -0.00083 0.17340 0.03028 0.24753 0.20032 22 2PX -0.00024 0.04716 -0.04062 0.04953 -0.03787 23 2PY 0.00003 -0.02752 -0.00238 0.01364 0.03641 24 2PZ 0.00013 -0.02652 0.00509 -0.01819 0.06313 25 3S 0.00447 0.14472 0.03459 0.22774 0.19271 26 3PX 0.00177 0.00553 -0.01214 0.00564 -0.01809 27 3PY -0.00079 -0.01342 -0.00128 0.00345 0.01056 28 3PZ -0.00072 -0.00247 0.00041 0.00227 0.01946 29 4XX -0.00020 -0.00031 -0.00078 -0.00339 -0.00932 30 4YY 0.00000 -0.00123 0.00099 -0.00162 0.00286 31 4ZZ -0.00001 -0.00124 -0.00032 -0.00070 -0.00010 32 4XY 0.00000 -0.00442 0.00355 -0.00466 -0.00109 33 4XZ 0.00020 -0.00570 0.00277 -0.00623 0.00140 34 4YZ -0.00005 0.00023 -0.00026 -0.00266 -0.00621 35 5 H 1S -0.00017 0.05005 0.01544 0.07430 0.10212 36 2S -0.00002 0.00684 0.00319 0.01095 0.04472 37 6 H 1S -0.00004 0.04305 0.01436 0.08630 0.09561 38 2S 0.00000 0.00904 0.00240 0.02226 0.03834 39 7 C 1S -0.11180 -0.12321 0.07214 0.07022 0.06814 40 2S -0.00610 0.23869 -0.14199 -0.14065 -0.13624 41 2PX 0.00016 -0.04720 0.01056 0.01393 -0.03693 42 2PY -0.00031 0.03162 -0.00685 0.11278 -0.15591 43 2PZ -0.00008 0.02489 -0.00955 -0.03293 0.08600 44 3S 0.00784 0.15403 -0.09569 -0.08806 -0.11939 45 3PX -0.00186 0.00110 -0.00509 -0.01241 -0.01332 46 3PY 0.00224 0.00205 0.00171 0.02891 -0.03213 47 3PZ 0.00097 -0.00468 0.00427 0.00913 0.02531 48 4XX 0.00088 -0.00551 0.00445 0.00250 0.00386 49 4YY 0.00056 0.00401 -0.00133 0.00367 -0.00146 50 4ZZ 0.00085 -0.00589 0.00278 -0.00023 0.00508 51 4XY 0.00002 -0.00322 0.00099 -0.00621 0.00725 52 4XZ 0.00004 -0.00759 0.00455 0.00630 0.00125 53 4YZ 0.00004 -0.00152 0.00115 0.00511 -0.00464 54 8 C 1S 0.98647 -0.12540 0.04315 -0.08130 0.08199 55 2S 0.04934 0.24220 -0.08352 0.16236 -0.16399 56 2PX -0.00028 -0.02674 -0.02544 -0.07244 -0.10818 57 2PY -0.00017 -0.05308 0.04132 0.07510 0.08650 58 2PZ 0.00000 0.02156 0.00643 0.03374 0.08845 59 3S -0.01703 0.15764 -0.06587 0.10388 -0.14225 60 3PX 0.00146 0.00068 -0.00374 -0.00502 -0.02809 61 3PY 0.00225 -0.00131 0.00876 0.03003 0.01330 62 3PZ -0.00109 -0.00347 0.00007 -0.00773 0.02856 63 4XX -0.00919 -0.00434 0.00466 0.00182 0.00884 64 4YY -0.00903 0.00355 -0.00382 -0.00798 -0.00502 65 4ZZ -0.00920 -0.00621 0.00296 -0.00031 0.00536 66 4XY -0.00018 -0.00364 0.00166 -0.00172 0.00005 67 4XZ -0.00017 -0.00771 0.00110 -0.00875 -0.00055 68 4YZ -0.00003 -0.00248 0.00152 -0.00037 0.00394 69 9 H 1S 0.00001 0.05497 -0.04111 -0.04675 -0.06914 70 2S 0.00018 0.00489 -0.00737 -0.00684 -0.02603 71 10 H 1S -0.00036 0.05604 -0.02366 0.05395 -0.08144 72 2S 0.00165 0.00587 -0.00608 0.00916 -0.03009 73 11 C 1S 0.00020 -0.05159 -0.14755 0.01078 0.00973 74 2S -0.00020 0.09815 0.28483 -0.02380 -0.02169 75 2PX -0.00023 0.01501 -0.00958 0.01373 0.01704 76 2PY -0.00005 -0.01479 -0.07451 0.05249 0.05656 77 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0.00000 0.11717 80 3PY 0.09283 0.00000 0.00000 0.00000 0.07744 81 3PZ 0.00000 0.09918 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00374 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00304 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00203 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.01982 0.07787 0.04098 0.00046 0.01166 89 2S 0.01136 0.04863 0.02005 0.00052 0.00916 90 13 H 1S 0.01107 0.04406 0.04013 0.02520 0.00563 91 2S 0.00600 0.02788 0.01728 0.02792 0.00356 92 14 C 1S -0.00229 0.00000 -0.00027 -0.00019 -0.00158 93 2S 0.03632 -0.00001 0.00907 0.00200 0.02001 94 2PX 0.00647 0.00001 -0.00270 0.01999 0.00497 95 2PY 0.08593 -0.00001 0.03284 0.00105 0.02091 96 2PZ -0.00002 0.00300 0.00002 0.00001 -0.00003 97 3S 0.02896 -0.00001 0.00339 0.00384 0.01165 98 3PX 0.00449 0.00001 -0.00599 0.03240 0.00561 99 3PY 0.02025 0.00001 0.01709 -0.00010 0.00448 100 3PZ -0.00002 0.00324 0.00005 0.00001 -0.00004 101 4XX -0.00077 0.00000 -0.00093 -0.00018 -0.00030 102 4YY 0.00109 0.00000 0.00332 0.00021 0.00012 103 4ZZ -0.00114 0.00000 -0.00145 -0.00003 -0.00162 104 4XY 0.00052 0.00000 0.00007 0.00087 0.00008 105 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00193 0.00000 0.00000 0.00000 107 15 H 1S -0.00047 -0.00011 -0.00283 0.00001 -0.00331 108 2S -0.00612 -0.00178 -0.00936 0.00012 -0.00888 109 16 H 1S -0.00042 -0.00012 -0.00228 -0.00004 -0.00288 110 2S -0.00518 -0.00176 -0.00734 -0.00074 -0.00723 81 82 83 84 85 81 3PZ 0.08093 82 4XX 0.00000 0.00092 83 4YY 0.00000 -0.00003 0.00098 84 4ZZ 0.00000 0.00002 -0.00015 0.00106 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00085 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.04427 -0.00092 -0.00092 0.00439 0.00002 89 2S 0.04458 -0.00188 -0.00118 0.00382 0.00000 90 13 H 1S 0.02319 0.00124 -0.00110 0.00036 0.00078 91 2S 0.02158 0.00220 -0.00191 0.00010 0.00014 92 14 C 1S 0.00000 0.00000 -0.00023 0.00000 -0.00001 93 2S -0.00001 -0.00045 0.00321 -0.00049 0.00011 94 2PX 0.00001 0.00001 0.00041 -0.00002 0.00152 95 2PY 0.00000 -0.00105 0.00171 -0.00109 0.00029 96 2PZ 0.00392 0.00000 0.00000 0.00000 0.00000 97 3S -0.00003 -0.00110 0.00343 -0.00147 0.00007 98 3PX 0.00001 -0.00001 0.00032 -0.00006 0.00139 99 3PY 0.00001 -0.00111 0.00069 -0.00144 0.00001 100 3PZ 0.00482 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00002 -0.00008 0.00001 0.00000 102 4YY 0.00000 -0.00004 -0.00001 -0.00001 0.00002 103 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 104 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00006 105 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00089 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00052 0.00000 0.00005 0.00000 0.00001 108 2S -0.00276 -0.00003 0.00011 0.00022 0.00004 109 16 H 1S -0.00081 0.00000 0.00002 0.00000 0.00000 110 2S -0.00289 0.00024 -0.00007 0.00005 0.00002 86 87 88 89 90 86 4XZ 0.00083 87 4YZ 0.00000 0.00112 88 12 H 1S 0.00015 0.00270 0.21391 89 2S 0.00005 0.00056 0.10645 0.13713 90 13 H 1S 0.00326 0.00088 -0.00052 -0.00802 0.21361 91 2S 0.00064 0.00023 -0.00816 -0.02394 0.10901 92 14 C 1S 0.00000 0.00000 0.00000 0.00018 0.00000 93 2S 0.00000 0.00000 -0.00020 -0.00311 -0.00021 94 2PX 0.00000 0.00000 0.00001 0.00026 -0.00001 95 2PY 0.00000 0.00000 -0.00046 -0.00583 -0.00041 96 2PZ 0.00006 0.00192 -0.00013 -0.00188 -0.00012 97 3S 0.00000 0.00000 -0.00242 -0.00772 -0.00292 98 3PX 0.00000 0.00000 -0.00019 0.00021 -0.00056 99 3PY 0.00000 0.00000 -0.00264 -0.00756 -0.00271 100 3PZ 0.00002 0.00091 -0.00095 -0.00317 -0.00051 101 4XX 0.00000 0.00000 0.00000 0.00014 0.00001 102 4YY 0.00000 0.00000 0.00004 0.00006 0.00001 103 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 104 4XY 0.00000 0.00000 0.00000 -0.00002 0.00005 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ -0.00003 -0.00030 0.00009 0.00039 0.00005 107 15 H 1S 0.00000 0.00005 0.00000 0.00038 -0.00002 108 2S -0.00001 0.00025 0.00038 0.00402 -0.00115 109 16 H 1S 0.00000 0.00007 -0.00002 -0.00120 0.00000 110 2S 0.00002 0.00032 -0.00117 -0.00565 0.00037 91 92 93 94 95 91 2S 0.14500 92 14 C 1S 0.00020 2.05302 93 2S -0.00330 -0.01352 0.32019 94 2PX -0.00032 0.00000 0.00000 0.32953 95 2PY -0.00509 0.00000 0.00000 0.00000 0.40490 96 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 97 3S -0.00922 -0.03256 0.23033 0.00000 0.00000 98 3PX -0.00090 0.00000 0.00000 0.13339 0.00000 99 3PY -0.00713 0.00000 0.00000 0.00000 0.08204 100 3PZ -0.00240 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00027 -0.00091 -0.01034 0.00000 0.00000 102 4YY -0.00018 -0.00139 -0.00055 0.00000 0.00000 103 4ZZ 0.00017 -0.00153 0.00157 0.00000 0.00000 104 4XY 0.00019 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00117 -0.00199 0.03195 0.01425 0.03045 108 2S -0.00565 -0.00115 0.01608 0.00950 0.01807 109 16 H 1S 0.00037 -0.00203 0.03283 0.00269 0.02119 110 2S 0.00386 -0.00128 0.01771 0.00176 0.01205 96 97 98 99 100 96 2PZ 0.40531 97 3S 0.00000 0.27340 98 3PX 0.00000 0.00000 0.17555 99 3PY 0.00000 0.00000 0.00000 0.05427 100 3PZ 0.09773 0.00000 0.00000 0.00000 0.08001 101 4XX 0.00000 -0.00768 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00033 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00246 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.05292 0.04097 0.00905 0.01567 0.02712 108 2S 0.03346 0.02165 0.01055 0.01371 0.02619 109 16 H 1S 0.07410 0.04168 0.00077 0.01234 0.04095 110 2S 0.04507 0.02370 0.00069 0.01046 0.03986 101 102 103 104 105 101 4XX 0.00103 102 4YY 0.00001 0.00064 103 4ZZ 0.00000 -0.00010 0.00099 104 4XY 0.00000 0.00000 0.00000 0.00064 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00049 -0.00047 0.00108 0.00093 0.00128 108 2S 0.00010 -0.00057 0.00083 0.00018 0.00020 109 16 H 1S -0.00089 -0.00085 0.00372 0.00006 0.00015 110 2S -0.00107 -0.00136 0.00310 0.00002 0.00000 106 107 108 109 110 106 4YZ 0.00152 107 15 H 1S 0.00292 0.21334 108 2S 0.00067 0.10776 0.14022 109 16 H 1S 0.00299 -0.00051 -0.00830 0.21279 110 2S 0.00064 -0.00795 -0.02440 0.10397 0.13001 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.70095 3 2PX 0.57521 4 2PY 0.74228 5 2PZ 0.70172 6 3S 0.62753 7 3PX 0.39493 8 3PY 0.28054 9 3PZ 0.31310 10 4XX -0.01818 11 4YY 0.01035 12 4ZZ 0.00407 13 4XY 0.00526 14 4XZ 0.00377 15 4YZ 0.00482 16 2 H 1S 0.53021 17 2S 0.33061 18 3 H 1S 0.52918 19 2S 0.31708 20 4 C 1S 1.99227 21 2S 0.69413 22 2PX 0.63729 23 2PY 0.69462 24 2PZ 0.69904 25 3S 0.63707 26 3PX 0.33941 27 3PY 0.30792 28 3PZ 0.31302 29 4XX -0.00965 30 4YY 0.00617 31 4ZZ 0.00489 32 4XY 0.00559 33 4XZ 0.00486 34 4YZ 0.00413 35 5 H 1S 0.53019 36 2S 0.31263 37 6 H 1S 0.53102 38 2S 0.32916 39 7 C 1S 1.99185 40 2S 0.71035 41 2PX 0.65063 42 2PY 0.75179 43 2PZ 0.66745 44 3S 0.49120 45 3PX 0.32604 46 3PY 0.18127 47 3PZ 0.30260 48 4XX -0.01019 49 4YY 0.00043 50 4ZZ -0.00701 51 4XY 0.00924 52 4XZ 0.00641 53 4YZ 0.00914 54 8 C 1S 1.99186 55 2S 0.70733 56 2PX 0.65651 57 2PY 0.74533 58 2PZ 0.66808 59 3S 0.49735 60 3PX 0.27724 61 3PY 0.22819 62 3PZ 0.30898 63 4XX -0.00949 64 4YY 0.00206 65 4ZZ -0.00821 66 4XY 0.00831 67 4XZ 0.00498 68 4YZ 0.00986 69 9 H 1S 0.53337 70 2S 0.34567 71 10 H 1S 0.53305 72 2S 0.34695 73 11 C 1S 1.99216 74 2S 0.69074 75 2PX 0.60641 76 2PY 0.71449 77 2PZ 0.71124 78 3S 0.62229 79 3PX 0.36592 80 3PY 0.25158 81 3PZ 0.32326 82 4XX -0.01085 83 4YY -0.00157 84 4ZZ 0.00639 85 4XY 0.00678 86 4XZ 0.00560 87 4YZ 0.00908 88 12 H 1S 0.52970 89 2S 0.31717 90 13 H 1S 0.52829 91 2S 0.32218 92 14 C 1S 1.99206 93 2S 0.69867 94 2PX 0.55964 95 2PY 0.73476 96 2PZ 0.71555 97 3S 0.61904 98 3PX 0.42892 99 3PY 0.22396 100 3PZ 0.31727 101 4XX -0.02077 102 4YY 0.00246 103 4ZZ 0.00748 104 4XY 0.00524 105 4XZ 0.00236 106 4YZ 0.01205 107 15 H 1S 0.52884 108 2S 0.32704 109 16 H 1S 0.52813 110 2S 0.31857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094116 0.363569 0.369486 -0.030499 0.005011 0.000515 2 H 0.363569 0.572200 -0.042289 0.000381 -0.000079 -0.000010 3 H 0.369486 -0.042289 0.563451 0.005408 0.005409 -0.000079 4 C -0.030499 0.000381 0.005408 5.094769 0.371417 0.359535 5 H 0.005011 -0.000079 0.005409 0.371417 0.573909 -0.041542 6 H 0.000515 -0.000010 -0.000079 0.359535 -0.041542 0.583248 7 C 0.523491 -0.027224 -0.030732 -0.044166 -0.012590 0.005836 8 C -0.045613 0.005404 -0.012741 0.506948 -0.029657 -0.028637 9 H -0.059730 -0.006677 0.005152 0.006624 -0.000053 -0.000147 10 H 0.006636 -0.000159 -0.000020 -0.059186 0.005132 -0.007094 11 C -0.011636 0.000698 -0.004881 0.176160 -0.025253 -0.012247 12 H 0.000898 -0.000023 0.000024 -0.017967 0.002106 -0.001282 13 H 0.001096 -0.000022 0.000275 -0.017652 -0.003478 0.000303 14 C 0.134511 -0.004936 -0.011377 -0.023143 -0.008313 0.001883 15 H -0.007098 0.000374 -0.001431 0.001029 0.000824 -0.000050 16 H -0.006264 -0.000386 0.000601 0.001083 -0.000025 -0.000051 7 8 9 10 11 12 1 C 0.523491 -0.045613 -0.059730 0.006636 -0.011636 0.000898 2 H -0.027224 0.005404 -0.006677 -0.000159 0.000698 -0.000023 3 H -0.030732 -0.012741 0.005152 -0.000020 -0.004881 0.000024 4 C -0.044166 0.506948 0.006624 -0.059186 0.176160 -0.017967 5 H -0.012590 -0.029657 -0.000053 0.005132 -0.025253 0.002106 6 H 0.005836 -0.028637 -0.000147 -0.007094 -0.012247 -0.001282 7 C 4.777286 0.590955 0.369681 -0.043675 -0.020971 0.000624 8 C 0.590955 4.835726 -0.046092 0.370251 -0.026767 -0.004072 9 H 0.369681 -0.046092 0.617581 -0.008539 -0.000069 0.000003 10 H -0.043675 0.370251 -0.008539 0.615224 0.001102 0.000577 11 C -0.020971 -0.026767 -0.000069 0.001102 5.035691 0.380759 12 H 0.000624 -0.004072 0.000003 0.000577 0.380759 0.563943 13 H 0.000640 0.001081 0.000007 -0.000077 0.372179 -0.040639 14 C -0.006267 -0.029893 0.001144 -0.000181 0.501771 -0.034819 15 H 0.000206 0.000557 -0.000033 0.000006 -0.038347 0.004777 16 H -0.001886 0.000929 0.000185 0.000005 -0.034689 -0.008038 13 14 15 16 1 C 0.001096 0.134511 -0.007098 -0.006264 2 H -0.000022 -0.004936 0.000374 -0.000386 3 H 0.000275 -0.011377 -0.001431 0.000601 4 C -0.017652 -0.023143 0.001029 0.001083 5 H -0.003478 -0.008313 0.000824 -0.000025 6 H 0.000303 0.001883 -0.000050 -0.000051 7 C 0.000640 -0.006267 0.000206 -0.001886 8 C 0.001081 -0.029893 0.000557 0.000929 9 H 0.000007 0.001144 -0.000033 0.000185 10 H -0.000077 -0.000181 0.000006 0.000005 11 C 0.372179 0.501771 -0.038347 -0.034689 12 H -0.040639 -0.034819 0.004777 -0.008038 13 H 0.576641 -0.036499 -0.007984 0.004602 14 C -0.036499 5.058581 0.375124 0.381062 15 H -0.007984 0.375124 0.569081 -0.041160 16 H 0.004602 0.381062 -0.041160 0.550733 Mulliken charges: 1 1 C -0.338489 2 H 0.139179 3 H 0.153745 4 C -0.330738 5 H 0.157181 6 H 0.139819 7 C -0.081208 8 C -0.088380 9 H 0.120962 10 H 0.119998 11 C -0.293501 12 H 0.153129 13 H 0.149525 14 C -0.298647 15 H 0.144126 16 H 0.153299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045565 4 C -0.033738 7 C 0.039754 8 C 0.031617 11 C 0.009153 14 C -0.001222 Electronic spatial extent (au): = 607.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5219 Y= -0.0055 Z= -0.0079 Tot= 0.5220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4724 YY= -36.3309 ZZ= -36.9125 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9005 YY= 1.2410 ZZ= 0.6595 XY= -1.1134 XZ= -2.0987 YZ= -0.5339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1810 YYY= -0.3945 ZZZ= 0.3808 XYY= -0.3421 XXY= -0.1899 XXZ= -2.1034 XZZ= -1.1267 YZZ= -0.3778 YYZ= -1.2718 XYZ= -0.2394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.3524 YYYY= -313.5750 ZZZZ= -101.8177 XXXY= -5.7599 XXXZ= -15.2430 YYYX= -4.8052 YYYZ= -2.2389 ZZZX= -1.4477 ZZZY= -0.5853 XXYY= -119.8381 XXZZ= -82.0948 YYZZ= -70.9326 XXYZ= -1.4865 YYXZ= -3.6726 ZZXY= 0.3759 N-N= 2.248892133772D+02 E-N=-9.917934147021D+02 KE= 2.320259680332D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189754 15.885780 2 O -10.188234 15.885226 3 O -10.186974 15.884512 4 O -10.185576 15.885912 5 O -10.174992 15.879763 6 O -10.172311 15.882273 7 O -0.800001 1.440141 8 O -0.738408 1.476225 9 O -0.705512 1.479935 10 O -0.618807 1.392316 11 O -0.577019 1.302613 12 O -0.512253 1.298215 13 O -0.482665 0.941259 14 O -0.456829 0.941594 15 O -0.415117 1.209669 16 O -0.401782 1.167885 17 O -0.390398 1.175534 18 O -0.361919 1.118932 19 O -0.352919 1.186241 20 O -0.337947 1.059204 21 O -0.334653 1.194760 22 O -0.239295 1.158166 23 O -0.203971 1.166829 24 V -0.013624 1.424689 25 V 0.029197 1.433517 26 V 0.097672 0.934498 27 V 0.112061 0.892833 28 V 0.137465 1.650628 29 V 0.141792 0.885940 30 V 0.147827 0.984905 31 V 0.151580 1.075889 32 V 0.174976 1.055291 33 V 0.203318 1.020071 34 V 0.205753 1.190216 35 V 0.239233 1.036043 36 V 0.249808 1.178669 37 V 0.281147 1.418963 38 V 0.309160 1.312983 39 V 0.367755 1.494273 40 V 0.416219 1.409493 41 V 0.476851 1.568911 42 V 0.501673 1.594808 43 V 0.521945 1.605511 44 V 0.557874 1.909308 45 V 0.581235 1.969492 46 V 0.585132 1.830057 47 V 0.612678 1.844117 48 V 0.626326 2.318224 49 V 0.639928 2.058800 50 V 0.657385 2.188006 51 V 0.665979 2.356889 52 V 0.695741 2.005856 53 V 0.724861 2.336138 54 V 0.759172 2.615561 55 V 0.815064 2.523469 56 V 0.837075 2.879430 57 V 0.854715 2.665869 58 V 0.865398 2.744334 59 V 0.866836 2.696071 60 V 0.883400 2.803355 61 V 0.893376 2.566033 62 V 0.935563 2.691840 63 V 0.950930 2.633452 64 V 0.958191 2.591074 65 V 0.983303 2.623705 66 V 0.991760 2.350852 67 V 1.043501 2.177591 68 V 1.066213 2.451548 69 V 1.139323 2.289088 70 V 1.153882 2.288084 71 V 1.244561 2.417201 72 V 1.308251 2.287881 73 V 1.363639 2.486212 74 V 1.416214 2.555507 75 V 1.492385 2.682007 76 V 1.539184 2.661829 77 V 1.607803 2.765467 78 V 1.629115 2.788145 79 V 1.747301 2.934636 80 V 1.766320 2.940007 81 V 1.813565 3.027909 82 V 1.894299 3.060777 83 V 1.927020 3.273365 84 V 1.961415 3.243996 85 V 1.967438 3.178707 86 V 2.031425 3.320364 87 V 2.053268 3.382696 88 V 2.084685 3.390754 89 V 2.096347 3.373043 90 V 2.166476 3.437214 91 V 2.170843 3.604570 92 V 2.185295 3.500549 93 V 2.235419 3.517474 94 V 2.278343 3.516026 95 V 2.282224 3.528824 96 V 2.424473 3.708613 97 V 2.499344 4.015152 98 V 2.574083 4.114741 99 V 2.591227 4.276224 100 V 2.611476 3.983405 101 V 2.620430 4.007546 102 V 2.674580 4.477253 103 V 2.858512 4.711838 104 V 3.028987 4.759061 105 V 4.110981 10.127413 106 V 4.220675 10.339303 107 V 4.277444 10.247190 108 V 4.286641 10.196709 109 V 4.442942 10.419240 110 V 4.539954 10.277456 Total kinetic energy from orbitals= 2.320259680332D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018427687 0.002381780 -0.005759803 2 1 -0.000009482 0.000008301 -0.000000375 3 1 -0.000010654 0.000006469 0.000003249 4 6 -0.012600225 -0.008243002 -0.005851779 5 1 0.000004303 -0.000009394 0.000004299 6 1 0.000004260 -0.000006452 0.000001644 7 6 -0.000002297 -0.000001996 0.000010080 8 6 0.000001070 0.000011668 0.000019337 9 1 0.000004523 -0.000002270 -0.000000578 10 1 0.000001260 -0.000008463 -0.000016673 11 6 0.012587174 0.008231694 0.005867228 12 1 -0.000005488 -0.000000918 -0.000014434 13 1 -0.000004717 0.000003216 -0.000003802 14 6 0.018458555 -0.002378255 0.005737066 15 1 0.000008861 0.000006758 0.000003019 16 1 -0.000009456 0.000000865 0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.018458555 RMS 0.005162558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019224134 RMS 0.003041103 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.01785 0.02028 0.02045 0.02174 Eigenvalues --- 0.02269 0.02331 0.02802 0.03893 0.04939 Eigenvalues --- 0.05449 0.05784 0.07670 0.08408 0.09118 Eigenvalues --- 0.12461 0.12505 0.15697 0.15845 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22009 0.22051 Eigenvalues --- 0.22088 0.34873 0.34892 0.34898 0.34984 Eigenvalues --- 0.35012 0.35124 0.35178 0.35263 0.35407 Eigenvalues --- 0.35504 0.41875 0.42285 0.45052 0.48231 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64994851D-08 EMin= 2.31459315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100480 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05385 R2 2.05019 0.00001 0.00000 0.00002 0.00002 2.05021 R3 2.65180 0.00003 0.00000 -0.00005 -0.00005 2.65175 R4 4.42623 -0.01922 0.00000 0.00000 0.00000 4.42623 R5 2.05656 0.00001 0.00000 0.00002 0.00002 2.05658 R6 2.05851 -0.00001 0.00000 -0.00002 -0.00002 2.05849 R7 2.68190 -0.00015 0.00000 0.00003 0.00003 2.68194 R8 3.77945 -0.01634 0.00000 0.00000 0.00000 3.77945 R9 2.61529 -0.00010 0.00000 0.00000 0.00000 2.61530 R10 2.05881 0.00000 0.00000 0.00001 0.00001 2.05882 R11 2.05700 0.00001 0.00000 0.00002 0.00002 2.05702 R12 2.05474 0.00001 0.00000 0.00004 0.00004 2.05478 R13 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R14 2.68896 0.00005 0.00000 -0.00004 -0.00004 2.68892 R15 2.05250 0.00000 0.00000 -0.00001 -0.00001 2.05248 R16 2.04865 0.00000 0.00000 -0.00001 -0.00001 2.04864 A1 1.99775 0.00000 0.00000 0.00007 0.00007 1.99782 A2 2.09077 0.00001 0.00000 0.00012 0.00012 2.09089 A3 2.09630 0.00000 0.00000 0.00003 0.00003 2.09634 A4 1.95800 -0.00005 0.00000 0.00002 0.00002 1.95803 A5 2.05629 0.00005 0.00000 -0.00004 -0.00004 2.05625 A6 1.64962 0.00002 0.00000 -0.00001 -0.00001 1.64961 A7 2.05071 0.00012 0.00000 -0.00006 -0.00006 2.05065 A8 1.82138 0.00037 0.00000 0.00000 0.00000 1.82138 A9 1.85873 -0.00055 0.00000 0.00011 0.00011 1.85884 A10 2.12928 -0.00027 0.00000 -0.00002 -0.00002 2.12926 A11 2.06824 0.00011 0.00000 -0.00003 -0.00003 2.06822 A12 2.06954 0.00014 0.00000 0.00002 0.00002 2.06955 A13 2.10952 -0.00049 0.00000 0.00006 0.00006 2.10958 A14 2.07296 0.00029 0.00000 0.00005 0.00005 2.07302 A15 2.07312 0.00017 0.00000 -0.00013 -0.00013 2.07299 A16 1.72316 0.00018 0.00000 0.00016 0.00016 1.72332 A17 1.68192 0.00016 0.00000 -0.00006 -0.00006 1.68186 A18 1.95676 -0.00048 0.00000 -0.00003 -0.00003 1.95673 A19 1.96625 -0.00004 0.00000 -0.00003 -0.00003 1.96622 A20 2.03980 0.00008 0.00000 0.00002 0.00002 2.03982 A21 2.03418 0.00008 0.00000 -0.00004 -0.00004 2.03413 A22 2.08415 -0.00001 0.00000 -0.00004 -0.00004 2.08411 A23 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A24 2.00817 0.00000 0.00000 0.00002 0.00002 2.00819 D1 2.98892 -0.00007 0.00000 -0.00028 -0.00028 2.98864 D2 0.04215 0.00006 0.00000 -0.00010 -0.00010 0.04205 D3 -0.63997 -0.00005 0.00000 0.00024 0.00024 -0.63973 D4 2.69645 0.00007 0.00000 0.00042 0.00042 2.69687 D5 0.78340 0.00005 0.00000 0.00005 0.00005 0.78345 D6 -2.61140 -0.00006 0.00000 -0.00005 -0.00005 -2.61144 D7 -3.07192 0.00022 0.00000 -0.00004 -0.00004 -3.07196 D8 -0.18353 0.00010 0.00000 -0.00014 -0.00014 -0.18366 D9 -1.03916 0.00035 0.00000 0.00001 0.00001 -1.03915 D10 1.84923 0.00023 0.00000 -0.00009 -0.00009 1.84914 D11 2.96735 0.00005 0.00000 0.00128 0.00128 2.96863 D12 0.97487 0.00003 0.00000 0.00129 0.00129 0.97616 D13 -1.15547 0.00003 0.00000 0.00138 0.00138 -1.15409 D14 0.97277 0.00002 0.00000 0.00126 0.00126 0.97403 D15 -1.01970 0.00000 0.00000 0.00127 0.00127 -1.01844 D16 3.13314 0.00000 0.00000 0.00136 0.00136 3.13450 D17 -1.20801 -0.00003 0.00000 0.00127 0.00127 -1.20674 D18 3.08270 -0.00006 0.00000 0.00128 0.00128 3.08398 D19 0.95236 -0.00005 0.00000 0.00137 0.00137 0.95373 D20 -0.05956 0.00014 0.00000 0.00039 0.00039 -0.05917 D21 -2.94793 0.00024 0.00000 0.00047 0.00047 -2.94747 D22 2.88707 0.00001 0.00000 0.00020 0.00020 2.88727 D23 -0.00130 0.00011 0.00000 0.00028 0.00028 -0.00103 D24 1.74652 -0.00001 0.00000 -0.00042 -0.00042 1.74610 D25 -1.88598 -0.00001 0.00000 -0.00044 -0.00044 -1.88642 D26 -2.56571 -0.00007 0.00000 -0.00022 -0.00022 -2.56593 D27 0.08497 -0.00007 0.00000 -0.00025 -0.00025 0.08473 D28 -0.16785 0.00006 0.00000 -0.00029 -0.00029 -0.16814 D29 2.48284 0.00006 0.00000 -0.00032 -0.00032 2.48252 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-4.409762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238213 0.294050 -0.000887 2 1 0 -0.989392 -0.751383 -0.163362 3 1 0 -1.604077 0.519279 0.995346 4 6 0 -2.134932 3.006041 0.042256 5 1 0 -2.233088 2.606674 1.049855 6 1 0 -2.443457 4.048962 -0.018725 7 6 0 -0.600504 1.288508 -0.758173 8 6 0 -1.003974 2.611769 -0.719105 9 1 0 0.108096 0.982222 -1.526967 10 1 0 -0.600846 3.304430 -1.455719 11 6 0 -3.693258 1.984550 -0.684505 12 1 0 -3.773528 2.472517 -1.652886 13 1 0 -4.424827 2.353576 0.033215 14 6 0 -3.458654 0.581116 -0.688945 15 1 0 -3.879364 -0.032481 0.102367 16 1 0 -3.290696 0.067080 -1.628525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086849 0.000000 3 H 1.084927 1.826205 0.000000 4 C 2.856722 3.933545 2.715543 0.000000 5 H 2.728015 3.780902 2.180790 1.088294 0.000000 6 H 3.943639 5.017821 3.767169 1.089307 1.807294 7 C 1.403247 2.160137 2.161875 2.438252 2.769811 8 C 2.437729 3.408790 2.770917 1.419220 2.154057 9 H 2.148266 2.463592 3.083491 3.404332 3.841874 10 H 3.403698 4.274433 3.843340 2.164806 3.070664 11 C 3.058164 3.881728 3.055094 2.000001 2.350987 12 H 3.728624 4.512607 3.941420 2.417261 3.113801 13 H 3.794380 4.634828 3.499568 2.381053 2.429267 14 C 2.342261 2.854653 2.506016 2.857823 2.937401 15 H 2.663262 2.989878 2.505751 3.504179 3.251630 16 H 2.629336 2.848260 3.151804 3.572785 3.839504 6 7 8 9 10 6 H 0.000000 7 C 3.400494 0.000000 8 C 2.151317 1.383955 0.000000 9 H 4.264986 1.089481 2.131845 0.000000 10 H 2.452447 2.133193 1.088528 2.429058 0.000000 11 C 2.503410 3.170966 2.761675 4.020534 3.449619 12 H 2.631492 3.502923 2.926050 4.159788 3.285859 13 H 2.608229 4.047976 3.512105 4.986198 4.212349 14 C 3.675020 2.945202 3.185893 3.685766 4.021374 15 H 4.328356 3.638195 3.991834 4.425403 4.930648 16 H 4.377745 3.080022 3.539998 3.521305 4.212552 11 12 13 14 15 11 C 0.000000 12 H 1.087344 0.000000 13 H 1.089264 1.811428 0.000000 14 C 1.422915 2.146095 2.143973 0.000000 15 H 2.173066 3.060576 2.448587 1.086127 0.000000 16 H 2.174838 2.453538 3.045603 1.084091 1.830964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845537 -1.318963 0.458547 2 1 0 1.093535 -2.364608 0.296174 3 1 0 0.479595 -1.093397 1.454676 4 6 0 -0.048946 1.393771 0.501360 5 1 0 -0.147701 0.994520 1.508946 6 1 0 -0.356589 2.436945 0.440261 7 6 0 1.484272 -0.325060 -0.298602 8 6 0 1.081888 0.998536 -0.259686 9 1 0 2.192822 -0.631959 -1.067197 10 1 0 1.485787 1.690838 -0.996217 11 6 0 -1.607924 0.373547 -0.225782 12 1 0 -1.687532 0.861548 -1.194200 13 1 0 -2.339378 0.743204 0.491730 14 6 0 -1.374482 -1.030081 -0.230112 15 1 0 -1.795912 -1.643302 0.561108 16 1 0 -1.206700 -1.544288 -1.169630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4268467 3.5231255 2.2984136 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8854282160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000088 0.000399 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.546304289 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018448080 0.002389150 -0.005645024 2 1 -0.000004155 0.000002096 0.000001436 3 1 0.000048698 -0.000004293 0.000008073 4 6 -0.012580345 -0.008246237 -0.005853527 5 1 0.000006217 -0.000003689 -0.000000322 6 1 -0.000000781 -0.000000300 0.000002153 7 6 -0.000045392 -0.000041439 -0.000013880 8 6 -0.000024927 0.000018877 0.000012881 9 1 -0.000000202 0.000002007 0.000001235 10 1 -0.000000640 -0.000000298 -0.000002105 11 6 0.012572478 0.008239557 0.005862141 12 1 0.000003338 -0.000003620 -0.000000355 13 1 -0.000001777 0.000006585 -0.000001274 14 6 0.018475862 -0.002358543 0.005607312 15 1 0.000048324 -0.000002504 0.000027845 16 1 -0.000048617 0.000002650 -0.000006590 ------------------------------------------------------------------- Cartesian Forces: Max 0.018475862 RMS 0.005158191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019217256 RMS 0.003040156 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.26D-07 DEPred=-4.41D-08 R=-5.12D+00 Trust test=-5.12D+00 RLast= 4.12D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00533 0.01199 0.01983 0.02068 0.02230 Eigenvalues --- 0.02330 0.02415 0.02827 0.04778 0.05279 Eigenvalues --- 0.05725 0.06650 0.08082 0.09034 0.09169 Eigenvalues --- 0.12175 0.14738 0.15817 0.15879 0.15968 Eigenvalues --- 0.16000 0.16000 0.19144 0.22012 0.22054 Eigenvalues --- 0.32858 0.34707 0.34878 0.34906 0.34939 Eigenvalues --- 0.35000 0.35060 0.35164 0.35273 0.35476 Eigenvalues --- 0.35633 0.41437 0.43600 0.45337 0.49504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.03954848D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15526 0.84474 Iteration 1 RMS(Cart)= 0.00077421 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 0.00000 0.00002 -0.00005 -0.00003 2.05382 R2 2.05021 -0.00001 -0.00002 0.00004 0.00002 2.05023 R3 2.65175 0.00007 0.00004 -0.00007 -0.00003 2.65172 R4 4.42623 -0.01922 0.00000 0.00000 0.00000 4.42623 R5 2.05658 0.00000 -0.00002 0.00004 0.00002 2.05660 R6 2.05849 0.00000 0.00002 -0.00004 -0.00002 2.05847 R7 2.68194 -0.00021 -0.00003 0.00003 0.00000 2.68194 R8 3.77945 -0.01633 0.00000 0.00000 0.00000 3.77945 R9 2.61530 -0.00006 0.00000 0.00001 0.00001 2.61530 R10 2.05882 0.00000 -0.00001 0.00002 0.00001 2.05883 R11 2.05702 0.00000 -0.00002 0.00003 0.00002 2.05704 R12 2.05478 0.00000 -0.00003 0.00007 0.00004 2.05482 R13 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R14 2.68892 0.00004 0.00004 -0.00008 -0.00005 2.68887 R15 2.05248 0.00000 0.00001 -0.00002 -0.00001 2.05247 R16 2.04864 0.00000 0.00001 -0.00002 -0.00001 2.04862 A1 1.99782 0.00000 -0.00006 0.00010 0.00004 1.99786 A2 2.09089 0.00001 -0.00010 0.00020 0.00010 2.09099 A3 2.09634 -0.00002 -0.00003 0.00001 -0.00002 2.09632 A4 1.95803 -0.00006 -0.00002 0.00006 0.00004 1.95807 A5 2.05625 0.00002 0.00003 -0.00013 -0.00010 2.05615 A6 1.64961 0.00012 0.00001 0.00005 0.00005 1.64967 A7 2.05065 0.00019 0.00005 0.00000 0.00005 2.05070 A8 1.82138 0.00034 0.00000 0.00001 0.00001 1.82139 A9 1.85884 -0.00066 -0.00009 0.00005 -0.00005 1.85879 A10 2.12926 -0.00026 0.00002 -0.00007 -0.00005 2.12921 A11 2.06822 0.00012 0.00002 -0.00001 0.00001 2.06823 A12 2.06955 0.00012 -0.00001 0.00005 0.00004 2.06959 A13 2.10958 -0.00058 -0.00005 -0.00003 -0.00008 2.10950 A14 2.07302 0.00030 -0.00005 0.00014 0.00009 2.07311 A15 2.07299 0.00025 0.00011 -0.00017 -0.00006 2.07293 A16 1.72332 0.00019 -0.00013 0.00032 0.00019 1.72351 A17 1.68186 0.00012 0.00005 -0.00012 -0.00007 1.68179 A18 1.95673 -0.00044 0.00003 -0.00012 -0.00009 1.95664 A19 1.96622 -0.00004 0.00002 -0.00004 -0.00002 1.96620 A20 2.03982 0.00003 -0.00002 -0.00002 -0.00004 2.03978 A21 2.03413 0.00013 0.00004 0.00002 0.00005 2.03419 A22 2.08411 0.00002 0.00003 -0.00004 -0.00001 2.08410 A23 2.08969 -0.00002 0.00000 -0.00001 -0.00001 2.08968 A24 2.00819 0.00000 -0.00001 0.00004 0.00002 2.00821 D1 2.98864 -0.00004 0.00024 -0.00048 -0.00024 2.98840 D2 0.04205 0.00003 0.00009 -0.00035 -0.00026 0.04179 D3 -0.63973 -0.00008 -0.00020 0.00027 0.00007 -0.63966 D4 2.69687 -0.00001 -0.00036 0.00041 0.00005 2.69692 D5 0.78345 -0.00001 -0.00005 -0.00014 -0.00018 0.78327 D6 -2.61144 -0.00011 0.00004 -0.00043 -0.00039 -2.61184 D7 -3.07196 0.00018 0.00003 -0.00021 -0.00018 -3.07213 D8 -0.18366 0.00008 0.00012 -0.00050 -0.00039 -0.18405 D9 -1.03915 0.00025 -0.00001 -0.00017 -0.00017 -1.03933 D10 1.84914 0.00014 0.00008 -0.00046 -0.00038 1.84875 D11 2.96863 0.00004 -0.00108 0.00026 -0.00082 2.96781 D12 0.97616 0.00002 -0.00109 0.00027 -0.00082 0.97534 D13 -1.15409 -0.00002 -0.00117 0.00037 -0.00080 -1.15489 D14 0.97403 0.00000 -0.00106 0.00018 -0.00088 0.97314 D15 -1.01844 -0.00002 -0.00107 0.00019 -0.00088 -1.01932 D16 3.13450 -0.00006 -0.00115 0.00029 -0.00086 3.13364 D17 -1.20674 -0.00007 -0.00107 0.00015 -0.00092 -1.20766 D18 3.08398 -0.00009 -0.00108 0.00016 -0.00092 3.08306 D19 0.95373 -0.00013 -0.00116 0.00026 -0.00090 0.95283 D20 -0.05917 0.00002 -0.00033 0.00021 -0.00012 -0.05930 D21 -2.94747 0.00012 -0.00039 0.00046 0.00006 -2.94740 D22 2.88727 -0.00005 -0.00017 0.00007 -0.00010 2.88716 D23 -0.00103 0.00005 -0.00024 0.00032 0.00008 -0.00094 D24 1.74610 -0.00004 0.00035 -0.00103 -0.00068 1.74542 D25 -1.88642 -0.00003 0.00038 -0.00106 -0.00068 -1.88711 D26 -2.56593 -0.00010 0.00019 -0.00071 -0.00053 -2.56646 D27 0.08473 -0.00009 0.00021 -0.00074 -0.00053 0.08420 D28 -0.16814 0.00003 0.00025 -0.00080 -0.00056 -0.16869 D29 2.48252 0.00004 0.00027 -0.00083 -0.00056 2.48196 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.476283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238265 0.294185 -0.000235 2 1 0 -0.989805 -0.751351 -0.162494 3 1 0 -1.603953 0.519807 0.995985 4 6 0 -2.134916 3.006053 0.042198 5 1 0 -2.232950 2.606709 1.049828 6 1 0 -2.443390 4.048975 -0.018808 7 6 0 -0.600643 1.288329 -0.757972 8 6 0 -1.004042 2.611624 -0.719209 9 1 0 0.107788 0.981742 -1.526810 10 1 0 -0.601049 3.303989 -1.456191 11 6 0 -3.693323 1.984596 -0.684438 12 1 0 -3.774377 2.473054 -1.652528 13 1 0 -4.424580 2.353002 0.033923 14 6 0 -3.458227 0.581273 -0.689829 15 1 0 -3.877805 -0.032841 0.101674 16 1 0 -3.291179 0.067765 -1.629853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086833 0.000000 3 H 1.084937 1.826224 0.000000 4 C 2.856573 3.933352 2.715336 0.000000 5 H 2.727599 3.780436 2.180297 1.088304 0.000000 6 H 3.943491 5.017637 3.766894 1.089296 1.807318 7 C 1.403228 2.160170 2.161857 2.438204 2.769602 8 C 2.437685 3.408773 2.770827 1.419222 2.154003 9 H 2.148261 2.463673 3.083495 3.404312 3.841697 10 H 3.403640 4.274408 3.843260 2.164875 3.070738 11 C 3.058256 3.881603 3.055306 2.000001 2.351041 12 H 3.729531 4.513405 3.942148 2.417440 3.113934 13 H 3.793744 4.633925 3.498871 2.380988 2.428924 14 C 2.342261 2.854308 2.506806 2.857721 2.937703 15 H 2.661673 2.987739 2.505118 3.503723 3.251426 16 H 2.630851 2.849634 3.153743 3.572986 3.840153 6 7 8 9 10 6 H 0.000000 7 C 3.400478 0.000000 8 C 2.151340 1.383959 0.000000 9 H 4.265032 1.089487 2.131877 0.000000 10 H 2.452610 2.133165 1.088538 2.429046 0.000000 11 C 2.503409 3.170940 2.761631 4.020417 3.449428 12 H 2.631367 3.503768 2.926609 4.160652 3.286185 13 H 2.608489 4.047606 3.512004 4.985840 4.212387 14 C 3.674931 2.944547 3.185312 3.684749 4.020442 15 H 4.328196 3.636519 3.990684 4.423380 4.929351 16 H 4.377698 3.080412 3.539984 3.521214 4.211900 11 12 13 14 15 11 C 0.000000 12 H 1.087363 0.000000 13 H 1.089267 1.811434 0.000000 14 C 1.422890 2.146060 2.143987 0.000000 15 H 2.173029 3.060625 2.448632 1.086121 0.000000 16 H 2.174803 2.453448 3.045497 1.084085 1.830966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846413 -1.318322 0.458943 2 1 0 1.094656 -2.363909 0.296684 3 1 0 0.480772 -1.092623 1.455163 4 6 0 -0.049674 1.393732 0.501376 5 1 0 -0.147791 0.994409 1.509006 6 1 0 -0.357932 2.436719 0.440370 7 6 0 1.484242 -0.324310 -0.298794 8 6 0 1.081118 0.999069 -0.260031 9 1 0 2.192609 -0.631044 -1.067632 10 1 0 1.484254 1.691350 -0.997013 11 6 0 -1.608293 0.372600 -0.225260 12 1 0 -1.689246 0.861074 -1.193350 13 1 0 -2.339474 0.741157 0.493101 14 6 0 -1.373489 -1.030772 -0.230651 15 1 0 -1.793195 -1.644799 0.560852 16 1 0 -1.206548 -1.544315 -1.170675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267211 3.5233988 2.2987947 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8899766751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000079 -0.000307 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.546304518 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018473294 0.002386151 -0.005724034 2 1 0.000017039 -0.000003445 0.000006240 3 1 0.000024101 -0.000007990 -0.000005144 4 6 -0.012564571 -0.008249790 -0.005867836 5 1 -0.000001628 0.000003517 -0.000006475 6 1 -0.000003364 0.000005583 0.000002012 7 6 -0.000011529 -0.000018779 -0.000013039 8 6 -0.000007024 0.000019177 0.000004508 9 1 -0.000003073 0.000004843 0.000002380 10 1 -0.000004312 0.000003544 0.000010496 11 6 0.012574013 0.008257331 0.005855848 12 1 0.000006033 -0.000006162 0.000008339 13 1 0.000003252 0.000005751 -0.000001046 14 6 0.018440611 -0.002388407 0.005730806 15 1 -0.000009609 -0.000003476 -0.000001155 16 1 0.000013355 -0.000007846 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.018473294 RMS 0.005162497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019205296 RMS 0.003039845 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-07 DEPred=-2.48D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.12D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00369 0.01866 0.01978 0.02113 0.02295 Eigenvalues --- 0.02334 0.02403 0.03805 0.04776 0.05325 Eigenvalues --- 0.05783 0.06684 0.08238 0.09128 0.09191 Eigenvalues --- 0.12096 0.14731 0.15816 0.15886 0.15984 Eigenvalues --- 0.16000 0.16187 0.19090 0.22034 0.25133 Eigenvalues --- 0.32746 0.34871 0.34889 0.34907 0.34988 Eigenvalues --- 0.35038 0.35090 0.35163 0.35275 0.35546 Eigenvalues --- 0.36008 0.41944 0.43562 0.45351 0.50099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.01841376D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54929 0.07831 0.37239 Iteration 1 RMS(Cart)= 0.00043083 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 0.00001 0.00002 -0.00003 0.00000 2.05381 R2 2.05023 -0.00001 -0.00002 0.00000 -0.00001 2.05022 R3 2.65172 0.00005 0.00003 -0.00004 0.00000 2.65171 R4 4.42623 -0.01921 0.00000 0.00000 0.00000 4.42623 R5 2.05660 -0.00001 -0.00002 0.00001 0.00000 2.05659 R6 2.05847 0.00001 0.00002 -0.00002 0.00000 2.05847 R7 2.68194 -0.00018 -0.00001 -0.00002 -0.00003 2.68191 R8 3.77945 -0.01635 0.00000 0.00000 0.00000 3.77945 R9 2.61530 -0.00007 0.00000 0.00003 0.00002 2.61533 R10 2.05883 0.00000 -0.00001 0.00001 0.00000 2.05883 R11 2.05704 -0.00001 -0.00002 0.00001 0.00000 2.05704 R12 2.05482 -0.00001 -0.00003 0.00003 0.00000 2.05482 R13 2.05842 0.00000 0.00000 0.00001 0.00000 2.05842 R14 2.68887 0.00008 0.00004 -0.00004 0.00000 2.68887 R15 2.05247 0.00001 0.00001 -0.00001 0.00000 2.05247 R16 2.04862 0.00001 0.00001 0.00000 0.00001 2.04863 A1 1.99786 0.00000 -0.00004 -0.00002 -0.00006 1.99780 A2 2.09099 -0.00001 -0.00009 0.00003 -0.00006 2.09093 A3 2.09632 0.00000 0.00000 -0.00008 -0.00008 2.09624 A4 1.95807 -0.00005 -0.00003 0.00005 0.00003 1.95809 A5 2.05615 0.00007 0.00006 -0.00004 0.00002 2.05618 A6 1.64967 0.00003 -0.00002 0.00005 0.00003 1.64970 A7 2.05070 0.00013 0.00000 0.00001 0.00001 2.05071 A8 1.82139 0.00038 0.00000 0.00003 0.00003 1.82142 A9 1.85879 -0.00060 -0.00002 -0.00012 -0.00014 1.85865 A10 2.12921 -0.00023 0.00003 0.00002 0.00005 2.12926 A11 2.06823 0.00009 0.00000 -0.00001 0.00000 2.06823 A12 2.06959 0.00011 -0.00002 0.00001 -0.00002 2.06958 A13 2.10950 -0.00047 0.00001 -0.00003 -0.00002 2.10948 A14 2.07311 0.00025 -0.00006 0.00004 -0.00002 2.07309 A15 2.07293 0.00019 0.00008 -0.00010 -0.00002 2.07290 A16 1.72351 0.00016 -0.00014 0.00018 0.00004 1.72355 A17 1.68179 0.00016 0.00006 -0.00007 -0.00001 1.68177 A18 1.95664 -0.00046 0.00005 -0.00013 -0.00008 1.95656 A19 1.96620 -0.00004 0.00002 -0.00002 0.00000 1.96620 A20 2.03978 0.00008 0.00001 -0.00002 -0.00001 2.03977 A21 2.03419 0.00008 -0.00001 0.00005 0.00005 2.03423 A22 2.08410 -0.00001 0.00002 -0.00004 -0.00002 2.08408 A23 2.08968 0.00001 0.00000 0.00003 0.00004 2.08972 A24 2.00821 0.00000 -0.00002 0.00002 0.00000 2.00822 D1 2.98840 -0.00004 0.00021 0.00003 0.00024 2.98864 D2 0.04179 0.00007 0.00015 -0.00011 0.00004 0.04183 D3 -0.63966 -0.00007 -0.00012 -0.00013 -0.00025 -0.63991 D4 2.69692 0.00004 -0.00018 -0.00027 -0.00045 2.69647 D5 0.78327 0.00005 0.00006 0.00000 0.00007 0.78333 D6 -2.61184 -0.00007 0.00019 -0.00041 -0.00022 -2.61205 D7 -3.07213 0.00022 0.00009 0.00007 0.00016 -3.07197 D8 -0.18405 0.00011 0.00023 -0.00035 -0.00012 -0.18417 D9 -1.03933 0.00035 0.00008 0.00003 0.00011 -1.03922 D10 1.84875 0.00023 0.00021 -0.00038 -0.00018 1.84858 D11 2.96781 0.00005 -0.00011 0.00075 0.00064 2.96845 D12 0.97534 0.00003 -0.00011 0.00075 0.00064 0.97598 D13 -1.15489 0.00003 -0.00015 0.00078 0.00062 -1.15427 D14 0.97314 0.00002 -0.00007 0.00067 0.00060 0.97375 D15 -1.01932 0.00000 -0.00007 0.00067 0.00059 -1.01872 D16 3.13364 0.00000 -0.00012 0.00070 0.00058 3.13422 D17 -1.20766 -0.00002 -0.00006 0.00070 0.00064 -1.20702 D18 3.08306 -0.00005 -0.00006 0.00070 0.00064 3.08370 D19 0.95283 -0.00005 -0.00011 0.00072 0.00062 0.95345 D20 -0.05930 0.00010 -0.00009 -0.00040 -0.00049 -0.05978 D21 -2.94740 0.00021 -0.00020 0.00000 -0.00021 -2.94761 D22 2.88716 -0.00001 -0.00003 -0.00026 -0.00029 2.88688 D23 -0.00094 0.00010 -0.00014 0.00014 -0.00001 -0.00095 D24 1.74542 0.00001 0.00046 -0.00058 -0.00011 1.74531 D25 -1.88711 0.00001 0.00047 -0.00054 -0.00007 -1.88717 D26 -2.56646 -0.00007 0.00032 -0.00045 -0.00013 -2.56659 D27 0.08420 -0.00007 0.00033 -0.00041 -0.00008 0.08412 D28 -0.16869 0.00007 0.00036 -0.00043 -0.00007 -0.16877 D29 2.48196 0.00007 0.00037 -0.00040 -0.00002 2.48194 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-3.656001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4032 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.3423 -DE/DX = -0.0192 ! ! R5 R(4,5) 1.0883 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4192 -DE/DX = -0.0002 ! ! R8 R(4,11) 2.0 -DE/DX = -0.0163 ! ! R9 R(7,8) 1.384 -DE/DX = -0.0001 ! ! R10 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4229 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0861 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4688 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8051 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.1103 -DE/DX = 0.0 ! ! A4 A(5,4,6) 112.1891 -DE/DX = -0.0001 ! ! A5 A(5,4,8) 117.8089 -DE/DX = 0.0001 ! ! A6 A(5,4,11) 94.5189 -DE/DX = 0.0 ! ! A7 A(6,4,8) 117.4963 -DE/DX = 0.0001 ! ! A8 A(6,4,11) 104.3579 -DE/DX = 0.0004 ! ! A9 A(8,4,11) 106.5009 -DE/DX = -0.0006 ! ! A10 A(1,7,8) 121.9947 -DE/DX = -0.0002 ! ! A11 A(1,7,9) 118.5008 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 118.5789 -DE/DX = 0.0001 ! ! A13 A(4,8,7) 120.8655 -DE/DX = -0.0005 ! ! A14 A(4,8,10) 118.7805 -DE/DX = 0.0003 ! ! A15 A(7,8,10) 118.77 -DE/DX = 0.0002 ! ! A16 A(4,11,12) 98.75 -DE/DX = 0.0002 ! ! A17 A(4,11,13) 96.3592 -DE/DX = 0.0002 ! ! A18 A(4,11,14) 112.107 -DE/DX = -0.0005 ! ! A19 A(12,11,13) 112.6548 -DE/DX = 0.0 ! ! A20 A(12,11,14) 116.8707 -DE/DX = 0.0001 ! ! A21 A(13,11,14) 116.5502 -DE/DX = 0.0001 ! ! A22 A(11,14,15) 119.41 -DE/DX = 0.0 ! ! A23 A(11,14,16) 119.7298 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.0622 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 171.2226 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 2.3944 -DE/DX = 0.0001 ! ! D3 D(3,1,7,8) -36.6497 -DE/DX = -0.0001 ! ! D4 D(3,1,7,9) 154.522 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) 44.8779 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -149.6472 -DE/DX = -0.0001 ! ! D7 D(6,4,8,7) -176.0203 -DE/DX = 0.0002 ! ! D8 D(6,4,8,10) -10.5454 -DE/DX = 0.0001 ! ! D9 D(11,4,8,7) -59.549 -DE/DX = 0.0003 ! ! D10 D(11,4,8,10) 105.9259 -DE/DX = 0.0002 ! ! D11 D(5,4,11,12) 170.0427 -DE/DX = 0.0 ! ! D12 D(5,4,11,13) 55.8831 -DE/DX = 0.0 ! ! D13 D(5,4,11,14) -66.1702 -DE/DX = 0.0 ! ! D14 D(6,4,11,12) 55.757 -DE/DX = 0.0 ! ! D15 D(6,4,11,13) -58.4026 -DE/DX = 0.0 ! ! D16 D(6,4,11,14) 179.5441 -DE/DX = 0.0 ! ! D17 D(8,4,11,12) -69.1939 -DE/DX = 0.0 ! ! D18 D(8,4,11,13) 176.6464 -DE/DX = 0.0 ! ! D19 D(8,4,11,14) 54.5932 -DE/DX = 0.0 ! ! D20 D(1,7,8,4) -3.3975 -DE/DX = 0.0001 ! ! D21 D(1,7,8,10) -168.8738 -DE/DX = 0.0002 ! ! D22 D(9,7,8,4) 165.4224 -DE/DX = 0.0 ! ! D23 D(9,7,8,10) -0.054 -DE/DX = 0.0001 ! ! D24 D(4,11,14,15) 100.0052 -DE/DX = 0.0 ! ! D25 D(4,11,14,16) -108.1233 -DE/DX = 0.0 ! ! D26 D(12,11,14,15) -147.0475 -DE/DX = -0.0001 ! ! D27 D(12,11,14,16) 4.824 -DE/DX = -0.0001 ! ! D28 D(13,11,14,15) -9.6655 -DE/DX = 0.0001 ! ! D29 D(13,11,14,16) 142.206 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238265 0.294185 -0.000235 2 1 0 -0.989805 -0.751351 -0.162494 3 1 0 -1.603953 0.519807 0.995985 4 6 0 -2.134916 3.006053 0.042198 5 1 0 -2.232950 2.606709 1.049828 6 1 0 -2.443390 4.048975 -0.018808 7 6 0 -0.600643 1.288329 -0.757972 8 6 0 -1.004042 2.611624 -0.719209 9 1 0 0.107788 0.981742 -1.526810 10 1 0 -0.601049 3.303989 -1.456191 11 6 0 -3.693323 1.984596 -0.684438 12 1 0 -3.774377 2.473054 -1.652528 13 1 0 -4.424580 2.353002 0.033923 14 6 0 -3.458227 0.581273 -0.689829 15 1 0 -3.877805 -0.032841 0.101674 16 1 0 -3.291179 0.067765 -1.629853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086833 0.000000 3 H 1.084937 1.826224 0.000000 4 C 2.856573 3.933352 2.715336 0.000000 5 H 2.727599 3.780436 2.180297 1.088304 0.000000 6 H 3.943491 5.017637 3.766894 1.089296 1.807318 7 C 1.403228 2.160170 2.161857 2.438204 2.769602 8 C 2.437685 3.408773 2.770827 1.419222 2.154003 9 H 2.148261 2.463673 3.083495 3.404312 3.841697 10 H 3.403640 4.274408 3.843260 2.164875 3.070738 11 C 3.058256 3.881603 3.055306 2.000001 2.351041 12 H 3.729531 4.513405 3.942148 2.417440 3.113934 13 H 3.793744 4.633925 3.498871 2.380988 2.428924 14 C 2.342261 2.854308 2.506806 2.857721 2.937703 15 H 2.661673 2.987739 2.505118 3.503723 3.251426 16 H 2.630851 2.849634 3.153743 3.572986 3.840153 6 7 8 9 10 6 H 0.000000 7 C 3.400478 0.000000 8 C 2.151340 1.383959 0.000000 9 H 4.265032 1.089487 2.131877 0.000000 10 H 2.452610 2.133165 1.088538 2.429046 0.000000 11 C 2.503409 3.170940 2.761631 4.020417 3.449428 12 H 2.631367 3.503768 2.926609 4.160652 3.286185 13 H 2.608489 4.047606 3.512004 4.985840 4.212387 14 C 3.674931 2.944547 3.185312 3.684749 4.020442 15 H 4.328196 3.636519 3.990684 4.423380 4.929351 16 H 4.377698 3.080412 3.539984 3.521214 4.211900 11 12 13 14 15 11 C 0.000000 12 H 1.087363 0.000000 13 H 1.089267 1.811434 0.000000 14 C 1.422890 2.146060 2.143987 0.000000 15 H 2.173029 3.060625 2.448632 1.086121 0.000000 16 H 2.174803 2.453448 3.045497 1.084085 1.830966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846413 -1.318322 0.458943 2 1 0 1.094656 -2.363909 0.296684 3 1 0 0.480772 -1.092623 1.455163 4 6 0 -0.049674 1.393732 0.501376 5 1 0 -0.147791 0.994409 1.509006 6 1 0 -0.357932 2.436719 0.440370 7 6 0 1.484242 -0.324310 -0.298794 8 6 0 1.081118 0.999069 -0.260031 9 1 0 2.192609 -0.631044 -1.067632 10 1 0 1.484254 1.691350 -0.997013 11 6 0 -1.608293 0.372600 -0.225260 12 1 0 -1.689246 0.861074 -1.193350 13 1 0 -2.339474 0.741157 0.493101 14 6 0 -1.373489 -1.030772 -0.230651 15 1 0 -1.793195 -1.644799 0.560852 16 1 0 -1.206548 -1.544315 -1.170675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267211 3.5233988 2.2987947 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18975 -10.18824 -10.18697 -10.18556 -10.17499 Alpha occ. eigenvalues -- -10.17232 -0.80001 -0.73842 -0.70551 -0.61881 Alpha occ. eigenvalues -- -0.57702 -0.51225 -0.48267 -0.45683 -0.41512 Alpha occ. eigenvalues -- -0.40179 -0.39040 -0.36192 -0.35292 -0.33795 Alpha occ. eigenvalues -- -0.33465 -0.23931 -0.20396 Alpha virt. eigenvalues -- -0.01362 0.02921 0.09766 0.11206 0.13746 Alpha virt. eigenvalues -- 0.14180 0.14781 0.15159 0.17498 0.20331 Alpha virt. eigenvalues -- 0.20575 0.23923 0.24983 0.28116 0.30917 Alpha virt. eigenvalues -- 0.36776 0.41623 0.47686 0.50167 0.52196 Alpha virt. eigenvalues -- 0.55787 0.58123 0.58514 0.61266 0.62633 Alpha virt. eigenvalues -- 0.63993 0.65739 0.66597 0.69574 0.72485 Alpha virt. eigenvalues -- 0.75918 0.81508 0.83709 0.85470 0.86541 Alpha virt. eigenvalues -- 0.86683 0.88342 0.89335 0.93555 0.95098 Alpha virt. eigenvalues -- 0.95816 0.98333 0.99179 1.04355 1.06622 Alpha virt. eigenvalues -- 1.13927 1.15396 1.24459 1.30832 1.36344 Alpha virt. eigenvalues -- 1.41628 1.49236 1.53928 1.60775 1.62918 Alpha virt. eigenvalues -- 1.74722 1.76625 1.81352 1.89440 1.92699 Alpha virt. eigenvalues -- 1.96140 1.96746 2.03142 2.05331 2.08454 Alpha virt. eigenvalues -- 2.09647 2.16646 2.17081 2.18530 2.23541 Alpha virt. eigenvalues -- 2.27839 2.28231 2.42449 2.49938 2.57406 Alpha virt. eigenvalues -- 2.59124 2.61142 2.62041 2.67463 2.85855 Alpha virt. eigenvalues -- 3.02895 4.11096 4.22068 4.27742 4.28665 Alpha virt. eigenvalues -- 4.44294 4.53997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18975 -10.18824 -10.18697 -10.18556 -10.17499 1 1 C 1S -0.00250 0.00060 0.99274 -0.00102 -0.02166 2 2S -0.00052 0.00017 0.04962 -0.00076 -0.00138 3 2PX 0.00016 0.00000 -0.00025 0.00008 -0.00019 4 2PY -0.00016 0.00002 0.00013 -0.00008 -0.00021 5 2PZ -0.00004 0.00002 -0.00004 0.00001 0.00016 6 3S 0.00276 -0.00078 -0.01721 0.00318 0.00494 7 3PX -0.00051 0.00011 0.00051 -0.00136 0.00079 8 3PY 0.00165 -0.00041 -0.00201 0.00086 0.00181 9 3PZ 0.00004 0.00010 0.00058 -0.00029 -0.00084 10 4XX -0.00017 0.00001 -0.00921 0.00004 -0.00004 11 4YY -0.00013 0.00003 -0.00884 -0.00027 -0.00001 12 4ZZ -0.00012 0.00002 -0.00898 -0.00020 0.00003 13 4XY -0.00001 0.00002 0.00006 -0.00007 -0.00010 14 4XZ -0.00005 0.00000 -0.00017 0.00007 0.00015 15 4YZ -0.00004 0.00001 0.00000 -0.00007 0.00014 16 2 H 1S 0.00003 -0.00001 -0.00027 -0.00003 -0.00005 17 2S 0.00055 -0.00004 0.00212 -0.00003 0.00008 18 3 H 1S -0.00022 0.00006 0.00004 -0.00028 -0.00016 19 2S -0.00073 0.00002 0.00295 -0.00037 -0.00011 20 4 C 1S 0.99295 -0.00611 0.00229 0.00044 -0.00174 21 2S 0.04999 -0.00095 -0.00034 0.00018 -0.00016 22 2PX -0.00013 -0.00009 0.00001 0.00007 -0.00009 23 2PY -0.00021 0.00003 0.00017 0.00005 0.00000 24 2PZ -0.00004 -0.00003 -0.00003 0.00004 0.00006 25 3S -0.01931 0.00367 0.00289 -0.00091 -0.00065 26 3PX -0.00037 -0.00118 0.00034 0.00005 0.00006 27 3PY 0.00193 -0.00143 -0.00141 0.00023 0.00039 28 3PZ 0.00099 -0.00057 -0.00012 0.00012 -0.00015 29 4XX -0.00901 -0.00002 -0.00017 -0.00003 0.00003 30 4YY -0.00885 -0.00009 -0.00019 0.00000 0.00008 31 4ZZ -0.00887 -0.00011 -0.00016 0.00000 0.00001 32 4XY -0.00023 0.00014 0.00000 -0.00004 -0.00002 33 4XZ -0.00019 0.00004 -0.00003 -0.00001 -0.00004 34 4YZ -0.00012 0.00008 0.00002 -0.00002 0.00000 35 5 H 1S 0.00011 -0.00027 -0.00019 0.00003 0.00006 36 2S 0.00308 -0.00021 -0.00066 0.00004 0.00015 37 6 H 1S -0.00012 -0.00010 0.00000 0.00001 -0.00002 38 2S 0.00238 -0.00003 0.00037 0.00014 0.00004 39 7 C 1S 0.00017 -0.00016 0.02142 -0.00033 0.98625 40 2S -0.00005 -0.00004 0.00063 -0.00008 0.04916 41 2PX 0.00005 0.00005 0.00011 0.00009 -0.00023 42 2PY -0.00002 -0.00001 0.00023 0.00005 -0.00010 43 2PZ -0.00003 0.00003 -0.00023 0.00001 0.00004 44 3S -0.00177 0.00059 0.00560 -0.00051 -0.01568 45 3PX 0.00097 -0.00029 -0.00179 0.00044 0.00197 46 3PY 0.00032 -0.00007 -0.00160 -0.00003 -0.00041 47 3PZ -0.00091 0.00013 0.00195 -0.00039 -0.00124 48 4XX 0.00001 -0.00004 -0.00035 -0.00007 -0.00936 49 4YY 0.00008 0.00000 -0.00052 -0.00006 -0.00903 50 4ZZ -0.00002 -0.00005 -0.00041 -0.00008 -0.00927 51 4XY -0.00004 0.00001 -0.00009 -0.00001 0.00000 52 4XZ -0.00003 0.00001 0.00005 0.00003 -0.00016 53 4YZ -0.00001 0.00000 0.00014 -0.00006 -0.00009 54 8 C 1S 0.01317 -0.00042 0.00037 -0.00009 0.11152 55 2S 0.00026 -0.00020 -0.00006 0.00002 0.00506 56 2PX 0.00020 0.00013 0.00004 0.00001 -0.00011 57 2PY -0.00011 0.00003 0.00005 0.00000 0.00033 58 2PZ -0.00019 0.00000 -0.00003 0.00003 -0.00005 59 3S 0.00600 0.00003 -0.00154 0.00037 0.00408 60 3PX -0.00268 0.00016 0.00085 -0.00014 -0.00001 61 3PY 0.00024 0.00022 0.00022 -0.00005 -0.00247 62 3PZ 0.00192 -0.00021 -0.00078 0.00008 0.00064 63 4XX -0.00039 -0.00009 -0.00003 0.00000 -0.00128 64 4YY -0.00028 -0.00012 0.00007 0.00002 -0.00141 65 4ZZ -0.00033 -0.00014 -0.00003 0.00000 -0.00125 66 4XY 0.00012 0.00002 -0.00002 -0.00002 0.00012 67 4XZ 0.00013 0.00000 -0.00003 0.00001 0.00003 68 4YZ -0.00010 0.00007 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0.66740 44 3S 0.49118 45 3PX 0.32595 46 3PY 0.18125 47 3PZ 0.30268 48 4XX -0.01018 49 4YY 0.00043 50 4ZZ -0.00702 51 4XY 0.00925 52 4XZ 0.00641 53 4YZ 0.00914 54 8 C 1S 1.99186 55 2S 0.70733 56 2PX 0.65650 57 2PY 0.74533 58 2PZ 0.66807 59 3S 0.49737 60 3PX 0.27724 61 3PY 0.22822 62 3PZ 0.30896 63 4XX -0.00949 64 4YY 0.00205 65 4ZZ -0.00821 66 4XY 0.00831 67 4XZ 0.00498 68 4YZ 0.00986 69 9 H 1S 0.53336 70 2S 0.34568 71 10 H 1S 0.53304 72 2S 0.34696 73 11 C 1S 1.99216 74 2S 0.69074 75 2PX 0.60639 76 2PY 0.71452 77 2PZ 0.71123 78 3S 0.62229 79 3PX 0.36592 80 3PY 0.25156 81 3PZ 0.32325 82 4XX -0.01086 83 4YY -0.00157 84 4ZZ 0.00639 85 4XY 0.00679 86 4XZ 0.00560 87 4YZ 0.00907 88 12 H 1S 0.52969 89 2S 0.31721 90 13 H 1S 0.52828 91 2S 0.32217 92 14 C 1S 1.99206 93 2S 0.69866 94 2PX 0.55959 95 2PY 0.73477 96 2PZ 0.71562 97 3S 0.61902 98 3PX 0.42902 99 3PY 0.22395 100 3PZ 0.31718 101 4XX -0.02078 102 4YY 0.00246 103 4ZZ 0.00750 104 4XY 0.00523 105 4XZ 0.00236 106 4YZ 0.01205 107 15 H 1S 0.52885 108 2S 0.32704 109 16 H 1S 0.52813 110 2S 0.31858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094093 0.363579 0.369479 -0.030507 0.005008 0.000516 2 H 0.363579 0.572165 -0.042283 0.000381 -0.000079 -0.000010 3 H 0.369479 -0.042283 0.563464 0.005413 0.005414 -0.000079 4 C -0.030507 0.000381 0.005413 5.094777 0.371412 0.359538 5 H 0.005008 -0.000079 0.005414 0.371412 0.573939 -0.041536 6 H 0.000516 -0.000010 -0.000079 0.359538 -0.041536 0.583223 7 C 0.523542 -0.027221 -0.030734 -0.044167 -0.012594 0.005835 8 C -0.045616 0.005405 -0.012743 0.506962 -0.029663 -0.028634 9 H -0.059728 -0.006676 0.005153 0.006624 -0.000053 -0.000147 10 H 0.006636 -0.000159 -0.000020 -0.059172 0.005132 -0.007091 11 C -0.011638 0.000699 -0.004887 0.176146 -0.025254 -0.012248 12 H 0.000895 -0.000023 0.000024 -0.017951 0.002106 -0.001281 13 H 0.001098 -0.000022 0.000275 -0.017667 -0.003478 0.000302 14 C 0.134492 -0.004941 -0.011389 -0.023156 -0.008319 0.001884 15 H -0.007115 0.000375 -0.001435 0.001027 0.000826 -0.000050 16 H -0.006251 -0.000386 0.000601 0.001085 -0.000025 -0.000051 7 8 9 10 11 12 1 C 0.523542 -0.045616 -0.059728 0.006636 -0.011638 0.000895 2 H -0.027221 0.005405 -0.006676 -0.000159 0.000699 -0.000023 3 H -0.030734 -0.012743 0.005153 -0.000020 -0.004887 0.000024 4 C -0.044167 0.506962 0.006624 -0.059172 0.176146 -0.017951 5 H -0.012594 -0.029663 -0.000053 0.005132 -0.025254 0.002106 6 H 0.005835 -0.028634 -0.000147 -0.007091 -0.012248 -0.001281 7 C 4.777219 0.590918 0.369678 -0.043677 -0.020956 0.000624 8 C 0.590918 4.835752 -0.046090 0.370246 -0.026752 -0.004062 9 H 0.369678 -0.046090 0.617582 -0.008539 -0.000069 0.000003 10 H -0.043677 0.370246 -0.008539 0.615215 0.001102 0.000577 11 C -0.020956 -0.026752 -0.000069 0.001102 5.035656 0.380743 12 H 0.000624 -0.004062 0.000003 0.000577 0.380743 0.563964 13 H 0.000640 0.001079 0.000007 -0.000077 0.372191 -0.040639 14 C -0.006252 -0.029900 0.001143 -0.000182 0.501796 -0.034819 15 H 0.000206 0.000558 -0.000033 0.000006 -0.038357 0.004779 16 H -0.001886 0.000927 0.000184 0.000005 -0.034689 -0.008040 13 14 15 16 1 C 0.001098 0.134492 -0.007115 -0.006251 2 H -0.000022 -0.004941 0.000375 -0.000386 3 H 0.000275 -0.011389 -0.001435 0.000601 4 C -0.017667 -0.023156 0.001027 0.001085 5 H -0.003478 -0.008319 0.000826 -0.000025 6 H 0.000302 0.001884 -0.000050 -0.000051 7 C 0.000640 -0.006252 0.000206 -0.001886 8 C 0.001079 -0.029900 0.000558 0.000927 9 H 0.000007 0.001143 -0.000033 0.000184 10 H -0.000077 -0.000182 0.000006 0.000005 11 C 0.372191 0.501796 -0.038357 -0.034689 12 H -0.040639 -0.034819 0.004779 -0.008040 13 H 0.576634 -0.036504 -0.007986 0.004602 14 C -0.036504 5.058629 0.375128 0.381068 15 H -0.007986 0.375128 0.569114 -0.041159 16 H 0.004602 0.381068 -0.041159 0.550723 Mulliken charges: 1 1 C -0.338483 2 H 0.139196 3 H 0.153748 4 C -0.330743 5 H 0.157165 6 H 0.139828 7 C -0.081176 8 C -0.088385 9 H 0.120961 10 H 0.119997 11 C -0.293482 12 H 0.153100 13 H 0.149545 14 C -0.298678 15 H 0.144115 16 H 0.153291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045539 4 C -0.033750 7 C 0.039785 8 C 0.031612 11 C 0.009163 14 C -0.001272 Electronic spatial extent (au): = 607.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5223 Y= -0.0057 Z= -0.0081 Tot= 0.5224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4732 YY= -36.3308 ZZ= -36.9127 XY= -1.1128 XZ= -2.0993 YZ= -0.5334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9010 YY= 1.2415 ZZ= 0.6595 XY= -1.1128 XZ= -2.0993 YZ= -0.5334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1781 YYY= -0.3980 ZZZ= 0.3781 XYY= -0.3437 XXY= -0.1870 XXZ= -2.1082 XZZ= -1.1306 YZZ= -0.3779 YYZ= -1.2723 XYZ= -0.2396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.3977 YYYY= -313.5428 ZZZZ= -101.8104 XXXY= -5.7649 XXXZ= -15.2426 YYYX= -4.8049 YYYZ= -2.2338 ZZZX= -1.4490 ZZZY= -0.5891 XXYY= -119.8480 XXZZ= -82.0974 YYZZ= -70.9267 XXYZ= -1.4808 YYXZ= -3.6734 ZZXY= 0.3818 N-N= 2.248899766751D+02 E-N=-9.917949665833D+02 KE= 2.320260815493D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189754 15.885781 2 O -10.188236 15.885230 3 O -10.186971 15.884509 4 O -10.185563 15.885905 5 O -10.174994 15.879760 6 O -10.172316 15.882276 7 O -0.800006 1.440142 8 O -0.738421 1.476247 9 O -0.705509 1.479961 10 O -0.618809 1.392311 11 O -0.577021 1.302576 12 O -0.512246 1.298238 13 O -0.482672 0.941251 14 O -0.456833 0.941637 15 O -0.415116 1.209654 16 O -0.401791 1.167877 17 O -0.390403 1.175543 18 O -0.361920 1.118805 19 O -0.352924 1.186360 20 O -0.337954 1.059355 21 O -0.334646 1.194632 22 O -0.239305 1.158146 23 O -0.203964 1.166844 24 V -0.013621 1.424683 25 V 0.029206 1.433553 26 V 0.097659 0.934546 27 V 0.112057 0.892739 28 V 0.137464 1.650377 29 V 0.141800 0.886223 30 V 0.147812 0.985055 31 V 0.151586 1.075841 32 V 0.174981 1.055216 33 V 0.203309 1.019776 34 V 0.205753 1.190429 35 V 0.239229 1.036096 36 V 0.249833 1.178780 37 V 0.281158 1.418921 38 V 0.309175 1.312927 39 V 0.367756 1.494255 40 V 0.416226 1.409503 41 V 0.476856 1.568854 42 V 0.501669 1.594881 43 V 0.521956 1.605595 44 V 0.557868 1.909293 45 V 0.581230 1.969263 46 V 0.585137 1.830261 47 V 0.612656 1.844354 48 V 0.626332 2.317753 49 V 0.639928 2.058990 50 V 0.657390 2.187609 51 V 0.665966 2.357147 52 V 0.695743 2.005658 53 V 0.724849 2.336359 54 V 0.759183 2.615745 55 V 0.815079 2.523783 56 V 0.837094 2.879340 57 V 0.854696 2.665553 58 V 0.865410 2.745007 59 V 0.866835 2.696212 60 V 0.883424 2.803138 61 V 0.893350 2.565954 62 V 0.935548 2.691873 63 V 0.950976 2.633438 64 V 0.958162 2.591060 65 V 0.983326 2.624130 66 V 0.991789 2.350325 67 V 1.043548 2.177608 68 V 1.066222 2.451407 69 V 1.139266 2.288676 70 V 1.153956 2.288390 71 V 1.244589 2.417420 72 V 1.308318 2.287794 73 V 1.363437 2.486038 74 V 1.416275 2.555574 75 V 1.492364 2.681988 76 V 1.539279 2.661873 77 V 1.607754 2.765397 78 V 1.629183 2.788282 79 V 1.747224 2.934496 80 V 1.766245 2.939890 81 V 1.813519 3.027808 82 V 1.894405 3.060922 83 V 1.926991 3.273312 84 V 1.961401 3.244115 85 V 1.967464 3.178768 86 V 2.031419 3.320404 87 V 2.053308 3.382596 88 V 2.084542 3.390532 89 V 2.096472 3.373321 90 V 2.166460 3.437170 91 V 2.170813 3.604646 92 V 2.185301 3.500572 93 V 2.235414 3.517410 94 V 2.278388 3.515953 95 V 2.282312 3.529145 96 V 2.424492 3.708571 97 V 2.499378 4.015262 98 V 2.574063 4.114123 99 V 2.591241 4.276817 100 V 2.611421 3.983527 101 V 2.620412 4.007357 102 V 2.674630 4.477391 103 V 2.858553 4.711904 104 V 3.028955 4.758981 105 V 4.110957 10.127428 106 V 4.220683 10.339230 107 V 4.277423 10.247328 108 V 4.286651 10.196608 109 V 4.442939 10.419202 110 V 4.539966 10.277583 Total kinetic energy from orbitals= 2.320260815493D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H10|ML6614|17-Oc t-2016|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2 382650137,0.2941850424,-0.0002353357|H,-0.9898052664,-0.7513508983,-0. 1624937267|H,-1.6039532282,0.5198070981,0.9959850442|C,-2.1349160156,3 .0060527248,0.0421975672|H,-2.2329497092,2.6067090539,1.0498279204|H,- 2.4433901551,4.0489751625,-0.0188082868|C,-0.600643029,1.288328786,-0. 7579723928|C,-1.0040418015,2.6116241704,-0.719208821|H,0.1077882864,0. 9817423973,-1.5268104861|H,-0.6010492647,3.3039885544,-1.4561911731|C, -3.693322683,1.9845961004,-0.6844379942|H,-3.7743770473,2.4730536214,- 1.6525276194|H,-4.424579543,2.3530019031,0.0339234401|C,-3.4582266584, 0.5812730607,-0.6898289365|H,-3.8778050264,-0.032840846,0.1016735497|H ,-3.2911791248,0.0677653089,-1.6298527496||Version=EM64W-G09RevD.01|St ate=1-A|HF=-234.5463045|RMSD=3.923e-009|RMSF=5.162e-003|Dipole=-0.2054 951,-0.0022977,-0.0031787|Quadrupole=-1.4130111,0.9226557,0.4903554,-0 .8277906,-1.5606871,-0.3969251|PG=C01 [X(C6H10)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:41:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2382650137,0.2941850424,-0.0002353357 H,0,-0.9898052664,-0.7513508983,-0.1624937267 H,0,-1.6039532282,0.5198070981,0.9959850442 C,0,-2.1349160156,3.0060527248,0.0421975672 H,0,-2.2329497092,2.6067090539,1.0498279204 H,0,-2.4433901551,4.0489751625,-0.0188082868 C,0,-0.600643029,1.288328786,-0.7579723928 C,0,-1.0040418015,2.6116241704,-0.719208821 H,0,0.1077882864,0.9817423973,-1.5268104861 H,0,-0.6010492647,3.3039885544,-1.4561911731 C,0,-3.693322683,1.9845961004,-0.6844379942 H,0,-3.7743770473,2.4730536214,-1.6525276194 H,0,-4.424579543,2.3530019031,0.0339234401 C,0,-3.4582266584,0.5812730607,-0.6898289365 H,0,-3.8778050264,-0.032840846,0.1016735497 H,0,-3.2911791248,0.0677653089,-1.6298527496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0849 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4032 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3423 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4192 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.0 frozen, calculate D2E/DX2 analyt! ! R9 R(7,8) 1.384 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0895 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4229 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4688 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8051 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.1103 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 112.1891 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 117.8089 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 94.5189 calculate D2E/DX2 analytically ! ! A7 A(6,4,8) 117.4963 calculate D2E/DX2 analytically ! ! A8 A(6,4,11) 104.3579 calculate D2E/DX2 analytically ! ! A9 A(8,4,11) 106.5009 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 121.9947 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 118.5008 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.5789 calculate D2E/DX2 analytically ! ! A13 A(4,8,7) 120.8655 calculate D2E/DX2 analytically ! ! A14 A(4,8,10) 118.7805 calculate D2E/DX2 analytically ! ! A15 A(7,8,10) 118.77 calculate D2E/DX2 analytically ! ! A16 A(4,11,12) 98.75 calculate D2E/DX2 analytically ! ! A17 A(4,11,13) 96.3592 calculate D2E/DX2 analytically ! ! A18 A(4,11,14) 112.107 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 112.6548 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 116.8707 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 116.5502 calculate D2E/DX2 analytically ! ! A22 A(11,14,15) 119.41 calculate D2E/DX2 analytically ! ! A23 A(11,14,16) 119.7298 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 115.0622 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 171.2226 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 2.3944 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -36.6497 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 154.522 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) 44.8779 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) -149.6472 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) -176.0203 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) -10.5454 calculate D2E/DX2 analytically ! ! D9 D(11,4,8,7) -59.549 calculate D2E/DX2 analytically ! ! D10 D(11,4,8,10) 105.9259 calculate D2E/DX2 analytically ! ! D11 D(5,4,11,12) 170.0427 calculate D2E/DX2 analytically ! ! D12 D(5,4,11,13) 55.8831 calculate D2E/DX2 analytically ! ! D13 D(5,4,11,14) -66.1702 calculate D2E/DX2 analytically ! ! D14 D(6,4,11,12) 55.757 calculate D2E/DX2 analytically ! ! D15 D(6,4,11,13) -58.4026 calculate D2E/DX2 analytically ! ! D16 D(6,4,11,14) 179.5441 calculate D2E/DX2 analytically ! ! D17 D(8,4,11,12) -69.1939 calculate D2E/DX2 analytically ! ! D18 D(8,4,11,13) 176.6464 calculate D2E/DX2 analytically ! ! D19 D(8,4,11,14) 54.5932 calculate D2E/DX2 analytically ! ! D20 D(1,7,8,4) -3.3975 calculate D2E/DX2 analytically ! ! D21 D(1,7,8,10) -168.8738 calculate D2E/DX2 analytically ! ! D22 D(9,7,8,4) 165.4224 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,10) -0.054 calculate D2E/DX2 analytically ! ! D24 D(4,11,14,15) 100.0052 calculate D2E/DX2 analytically ! ! D25 D(4,11,14,16) -108.1233 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,15) -147.0475 calculate D2E/DX2 analytically ! ! D27 D(12,11,14,16) 4.824 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,15) -9.6655 calculate D2E/DX2 analytically ! ! D29 D(13,11,14,16) 142.206 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 -1.238265 0.294185 -0.000235 2 1 0 -0.989805 -0.751351 -0.162494 3 1 0 -1.603953 0.519807 0.995985 4 6 0 -2.134916 3.006053 0.042198 5 1 0 -2.232950 2.606709 1.049828 6 1 0 -2.443390 4.048975 -0.018808 7 6 0 -0.600643 1.288329 -0.757972 8 6 0 -1.004042 2.611624 -0.719209 9 1 0 0.107788 0.981742 -1.526810 10 1 0 -0.601049 3.303989 -1.456191 11 6 0 -3.693323 1.984596 -0.684438 12 1 0 -3.774377 2.473054 -1.652528 13 1 0 -4.424580 2.353002 0.033923 14 6 0 -3.458227 0.581273 -0.689829 15 1 0 -3.877805 -0.032841 0.101674 16 1 0 -3.291179 0.067765 -1.629853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086833 0.000000 3 H 1.084937 1.826224 0.000000 4 C 2.856573 3.933352 2.715336 0.000000 5 H 2.727599 3.780436 2.180297 1.088304 0.000000 6 H 3.943491 5.017637 3.766894 1.089296 1.807318 7 C 1.403228 2.160170 2.161857 2.438204 2.769602 8 C 2.437685 3.408773 2.770827 1.419222 2.154003 9 H 2.148261 2.463673 3.083495 3.404312 3.841697 10 H 3.403640 4.274408 3.843260 2.164875 3.070738 11 C 3.058256 3.881603 3.055306 2.000001 2.351041 12 H 3.729531 4.513405 3.942148 2.417440 3.113934 13 H 3.793744 4.633925 3.498871 2.380988 2.428924 14 C 2.342261 2.854308 2.506806 2.857721 2.937703 15 H 2.661673 2.987739 2.505118 3.503723 3.251426 16 H 2.630851 2.849634 3.153743 3.572986 3.840153 6 7 8 9 10 6 H 0.000000 7 C 3.400478 0.000000 8 C 2.151340 1.383959 0.000000 9 H 4.265032 1.089487 2.131877 0.000000 10 H 2.452610 2.133165 1.088538 2.429046 0.000000 11 C 2.503409 3.170940 2.761631 4.020417 3.449428 12 H 2.631367 3.503768 2.926609 4.160652 3.286185 13 H 2.608489 4.047606 3.512004 4.985840 4.212387 14 C 3.674931 2.944547 3.185312 3.684749 4.020442 15 H 4.328196 3.636519 3.990684 4.423380 4.929351 16 H 4.377698 3.080412 3.539984 3.521214 4.211900 11 12 13 14 15 11 C 0.000000 12 H 1.087363 0.000000 13 H 1.089267 1.811434 0.000000 14 C 1.422890 2.146060 2.143987 0.000000 15 H 2.173029 3.060625 2.448632 1.086121 0.000000 16 H 2.174803 2.453448 3.045497 1.084085 1.830966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846413 -1.318322 0.458943 2 1 0 1.094656 -2.363909 0.296684 3 1 0 0.480772 -1.092623 1.455163 4 6 0 -0.049674 1.393732 0.501376 5 1 0 -0.147791 0.994409 1.509006 6 1 0 -0.357932 2.436719 0.440370 7 6 0 1.484242 -0.324310 -0.298794 8 6 0 1.081118 0.999069 -0.260031 9 1 0 2.192609 -0.631044 -1.067632 10 1 0 1.484254 1.691350 -0.997013 11 6 0 -1.608293 0.372600 -0.225260 12 1 0 -1.689246 0.861074 -1.193350 13 1 0 -2.339474 0.741157 0.493101 14 6 0 -1.373489 -1.030772 -0.230651 15 1 0 -1.793195 -1.644799 0.560852 16 1 0 -1.206548 -1.544315 -1.170675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267211 3.5233988 2.2987947 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.599488918070 -2.491266613291 0.867276010517 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 1.599488918070 -2.491266613291 0.867276010517 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 1.599488918070 -2.491266613291 0.867276010517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.599488918070 -2.491266613291 0.867276010517 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.068599277523 -4.467140713268 0.560652088747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.068599277523 -4.467140713268 0.560652088747 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.908526943296 -2.064759147809 2.749859696599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.908526943296 -2.064759147809 2.749859696599 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.093871117378 2.633772555931 0.947462576079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -0.093871117378 2.633772555931 0.947462576079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -0.093871117378 2.633772555931 0.947462576079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.093871117378 2.633772555931 0.947462576079 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.279284740053 1.879160892075 2.851607986809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.279284740053 1.879160892075 2.851607986809 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.676393265684 4.604731414400 0.832178219534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.676393265684 4.604731414400 0.832178219534 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.804810149282 -0.612857590702 -0.564639508170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 2.804810149282 -0.612857590702 -0.564639508170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 2.804810149282 -0.612857590702 -0.564639508170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.804810149282 -0.612857590702 -0.564639508170 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.043016527793 1.887966610876 -0.491386973534 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 2.043016527793 1.887966610876 -0.491386973534 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 2.043016527793 1.887966610876 -0.491386973534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.043016527793 1.887966610876 -0.491386973534 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.143430915623 -1.192500039737 -2.017532944954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.143430915623 -1.192500039737 -2.017532944954 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.804833881992 3.196187425868 -1.884081783804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 2.804833881992 3.196187425868 -1.884081783804 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -3.039233912419 0.704111196768 -0.425679633469 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -3.039233912419 0.704111196768 -0.425679633469 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -3.039233912419 0.704111196768 -0.425679633469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -3.039233912419 0.704111196768 -0.425679633469 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.192212676869 1.627193943396 -2.255103897103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.192212676869 1.627193943396 -2.255103897103 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -4.420964434012 1.400584367369 0.931826741863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -4.420964434012 1.400584367369 0.931826741863 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.595517806236 -1.947877272572 -0.435867037947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 -2.595517806236 -1.947877272572 -0.435867037947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 -2.595517806236 -1.947877272572 -0.435867037947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.595517806236 -1.947877272572 -0.435867037947 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.388647114904 -3.108219606969 1.059855894516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.388647114904 -3.108219606969 1.059855894516 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.280045341588 -2.918331857374 -2.212254603058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.280045341588 -2.918331857374 -2.212254603058 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8899766751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_reactants_wiki_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.546304518 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0109 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D+02 9.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D+01 6.58D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-02 5.90D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-04 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.95D-08 3.73D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.33D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 70.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18975 -10.18824 -10.18697 -10.18556 -10.17499 Alpha occ. eigenvalues -- -10.17232 -0.80001 -0.73842 -0.70551 -0.61881 Alpha occ. eigenvalues -- -0.57702 -0.51225 -0.48267 -0.45683 -0.41512 Alpha occ. eigenvalues -- -0.40179 -0.39040 -0.36192 -0.35292 -0.33795 Alpha occ. eigenvalues -- -0.33465 -0.23931 -0.20396 Alpha virt. eigenvalues -- -0.01362 0.02921 0.09766 0.11206 0.13746 Alpha virt. eigenvalues -- 0.14180 0.14781 0.15159 0.17498 0.20331 Alpha virt. eigenvalues -- 0.20575 0.23923 0.24983 0.28116 0.30917 Alpha virt. eigenvalues -- 0.36776 0.41623 0.47686 0.50167 0.52196 Alpha virt. eigenvalues -- 0.55787 0.58123 0.58514 0.61266 0.62633 Alpha virt. eigenvalues -- 0.63993 0.65739 0.66597 0.69574 0.72485 Alpha virt. eigenvalues -- 0.75918 0.81508 0.83709 0.85470 0.86541 Alpha virt. eigenvalues -- 0.86683 0.88342 0.89335 0.93555 0.95098 Alpha virt. eigenvalues -- 0.95816 0.98333 0.99179 1.04355 1.06622 Alpha virt. eigenvalues -- 1.13927 1.15396 1.24459 1.30832 1.36344 Alpha virt. eigenvalues -- 1.41628 1.49236 1.53928 1.60775 1.62918 Alpha virt. eigenvalues -- 1.74722 1.76625 1.81352 1.89440 1.92699 Alpha virt. eigenvalues -- 1.96140 1.96746 2.03142 2.05331 2.08454 Alpha virt. eigenvalues -- 2.09647 2.16646 2.17081 2.18530 2.23541 Alpha virt. eigenvalues -- 2.27839 2.28231 2.42449 2.49938 2.57406 Alpha virt. eigenvalues -- 2.59124 2.61142 2.62041 2.67463 2.85855 Alpha virt. eigenvalues -- 3.02895 4.11096 4.22068 4.27742 4.28665 Alpha virt. eigenvalues -- 4.44294 4.53997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18975 -10.18824 -10.18697 -10.18556 -10.17499 1 1 C 1S -0.00250 0.00060 0.99274 -0.00102 -0.02166 2 2S -0.00052 0.00017 0.04962 -0.00076 -0.00138 3 2PX 0.00016 0.00000 -0.00025 0.00008 -0.00019 4 2PY -0.00016 0.00002 0.00013 -0.00008 -0.00021 5 2PZ -0.00004 0.00002 -0.00004 0.00001 0.00016 6 3S 0.00276 -0.00078 -0.01721 0.00318 0.00494 7 3PX -0.00051 0.00011 0.00051 -0.00136 0.00079 8 3PY 0.00165 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0.00000 0.00000 -0.00004 69 9 H 1S -0.00006 0.00002 -0.00007 0.00000 -0.00037 70 2S -0.00014 0.00001 0.00039 -0.00027 0.00166 71 10 H 1S -0.00010 0.00002 -0.00004 0.00001 -0.00006 72 2S 0.00036 -0.00028 -0.00009 -0.00001 0.00056 73 11 C 1S 0.00583 0.98945 -0.00058 -0.08423 0.00015 74 2S -0.00045 0.04953 0.00024 -0.00468 -0.00005 75 2PX 0.00008 0.00018 0.00000 -0.00008 -0.00006 76 2PY 0.00001 0.00004 0.00004 0.00033 0.00004 77 2PZ 0.00003 0.00011 -0.00001 -0.00001 0.00000 78 3S 0.00439 -0.01771 -0.00188 0.00688 0.00004 79 3PX 0.00174 -0.00113 -0.00090 0.00075 0.00002 80 3PY 0.00086 0.00048 0.00028 -0.00227 0.00007 81 3PZ 0.00073 -0.00055 -0.00023 0.00013 0.00032 82 4XX -0.00007 -0.00911 -0.00001 0.00062 -0.00004 83 4YY -0.00023 -0.00880 0.00010 0.00023 -0.00003 84 4ZZ -0.00025 -0.00884 0.00004 0.00058 -0.00007 85 4XY 0.00009 -0.00017 0.00004 0.00003 0.00003 86 4XZ 0.00010 -0.00017 -0.00005 0.00002 0.00001 87 4YZ 0.00002 -0.00007 0.00001 -0.00001 -0.00002 88 12 H 1S -0.00027 -0.00004 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0.66740 44 3S 0.49118 45 3PX 0.32595 46 3PY 0.18125 47 3PZ 0.30268 48 4XX -0.01018 49 4YY 0.00043 50 4ZZ -0.00702 51 4XY 0.00925 52 4XZ 0.00641 53 4YZ 0.00914 54 8 C 1S 1.99186 55 2S 0.70733 56 2PX 0.65650 57 2PY 0.74533 58 2PZ 0.66807 59 3S 0.49737 60 3PX 0.27724 61 3PY 0.22822 62 3PZ 0.30896 63 4XX -0.00949 64 4YY 0.00205 65 4ZZ -0.00821 66 4XY 0.00831 67 4XZ 0.00498 68 4YZ 0.00986 69 9 H 1S 0.53336 70 2S 0.34568 71 10 H 1S 0.53304 72 2S 0.34696 73 11 C 1S 1.99216 74 2S 0.69074 75 2PX 0.60639 76 2PY 0.71452 77 2PZ 0.71123 78 3S 0.62229 79 3PX 0.36592 80 3PY 0.25156 81 3PZ 0.32325 82 4XX -0.01086 83 4YY -0.00157 84 4ZZ 0.00639 85 4XY 0.00679 86 4XZ 0.00560 87 4YZ 0.00907 88 12 H 1S 0.52969 89 2S 0.31721 90 13 H 1S 0.52828 91 2S 0.32217 92 14 C 1S 1.99206 93 2S 0.69866 94 2PX 0.55959 95 2PY 0.73477 96 2PZ 0.71562 97 3S 0.61902 98 3PX 0.42902 99 3PY 0.22395 100 3PZ 0.31718 101 4XX -0.02078 102 4YY 0.00246 103 4ZZ 0.00750 104 4XY 0.00523 105 4XZ 0.00236 106 4YZ 0.01205 107 15 H 1S 0.52885 108 2S 0.32704 109 16 H 1S 0.52813 110 2S 0.31858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094092 0.363579 0.369479 -0.030507 0.005008 0.000516 2 H 0.363579 0.572165 -0.042283 0.000381 -0.000079 -0.000010 3 H 0.369479 -0.042283 0.563465 0.005413 0.005414 -0.000079 4 C -0.030507 0.000381 0.005413 5.094778 0.371412 0.359538 5 H 0.005008 -0.000079 0.005414 0.371412 0.573939 -0.041536 6 H 0.000516 -0.000010 -0.000079 0.359538 -0.041536 0.583223 7 C 0.523542 -0.027221 -0.030734 -0.044167 -0.012594 0.005835 8 C -0.045616 0.005405 -0.012743 0.506962 -0.029663 -0.028634 9 H -0.059728 -0.006676 0.005153 0.006624 -0.000053 -0.000147 10 H 0.006636 -0.000159 -0.000020 -0.059172 0.005132 -0.007091 11 C -0.011638 0.000699 -0.004887 0.176146 -0.025254 -0.012248 12 H 0.000895 -0.000023 0.000024 -0.017951 0.002106 -0.001281 13 H 0.001098 -0.000022 0.000275 -0.017667 -0.003478 0.000302 14 C 0.134492 -0.004941 -0.011389 -0.023156 -0.008319 0.001884 15 H -0.007115 0.000375 -0.001435 0.001027 0.000826 -0.000050 16 H -0.006251 -0.000386 0.000601 0.001085 -0.000025 -0.000051 7 8 9 10 11 12 1 C 0.523542 -0.045616 -0.059728 0.006636 -0.011638 0.000895 2 H -0.027221 0.005405 -0.006676 -0.000159 0.000699 -0.000023 3 H -0.030734 -0.012743 0.005153 -0.000020 -0.004887 0.000024 4 C -0.044167 0.506962 0.006624 -0.059172 0.176146 -0.017951 5 H -0.012594 -0.029663 -0.000053 0.005132 -0.025254 0.002106 6 H 0.005835 -0.028634 -0.000147 -0.007091 -0.012248 -0.001281 7 C 4.777219 0.590918 0.369678 -0.043677 -0.020956 0.000624 8 C 0.590918 4.835752 -0.046090 0.370246 -0.026753 -0.004062 9 H 0.369678 -0.046090 0.617582 -0.008539 -0.000069 0.000003 10 H -0.043677 0.370246 -0.008539 0.615215 0.001102 0.000577 11 C -0.020956 -0.026753 -0.000069 0.001102 5.035656 0.380743 12 H 0.000624 -0.004062 0.000003 0.000577 0.380743 0.563963 13 H 0.000640 0.001079 0.000007 -0.000077 0.372191 -0.040639 14 C -0.006252 -0.029900 0.001143 -0.000182 0.501796 -0.034819 15 H 0.000206 0.000558 -0.000033 0.000006 -0.038357 0.004779 16 H -0.001886 0.000927 0.000184 0.000005 -0.034689 -0.008040 13 14 15 16 1 C 0.001098 0.134492 -0.007115 -0.006251 2 H -0.000022 -0.004941 0.000375 -0.000386 3 H 0.000275 -0.011389 -0.001435 0.000601 4 C -0.017667 -0.023156 0.001027 0.001085 5 H -0.003478 -0.008319 0.000826 -0.000025 6 H 0.000302 0.001884 -0.000050 -0.000051 7 C 0.000640 -0.006252 0.000206 -0.001886 8 C 0.001079 -0.029900 0.000558 0.000927 9 H 0.000007 0.001143 -0.000033 0.000184 10 H -0.000077 -0.000182 0.000006 0.000005 11 C 0.372191 0.501796 -0.038357 -0.034689 12 H -0.040639 -0.034819 0.004779 -0.008040 13 H 0.576634 -0.036504 -0.007986 0.004602 14 C -0.036504 5.058629 0.375128 0.381068 15 H -0.007986 0.375128 0.569114 -0.041159 16 H 0.004602 0.381068 -0.041159 0.550723 Mulliken charges: 1 1 C -0.338482 2 H 0.139196 3 H 0.153748 4 C -0.330744 5 H 0.157165 6 H 0.139828 7 C -0.081176 8 C -0.088385 9 H 0.120961 10 H 0.119997 11 C -0.293482 12 H 0.153100 13 H 0.149545 14 C -0.298677 15 H 0.144115 16 H 0.153291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045538 4 C -0.033750 7 C 0.039785 8 C 0.031612 11 C 0.009163 14 C -0.001271 APT charges: 1 1 C 0.063391 2 H -0.011485 3 H -0.006201 4 C 0.124498 5 H -0.021612 6 H -0.012367 7 C -0.017583 8 C -0.097701 9 H 0.001170 10 H 0.006498 11 C 0.028163 12 H -0.027799 13 H -0.011102 14 C 0.011581 15 H -0.015666 16 H -0.013785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045705 4 C 0.090519 7 C -0.016413 8 C -0.091204 11 C -0.010738 14 C -0.017869 Electronic spatial extent (au): = 607.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5223 Y= -0.0057 Z= -0.0081 Tot= 0.5224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4732 YY= -36.3308 ZZ= -36.9127 XY= -1.1128 XZ= -2.0993 YZ= -0.5334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9010 YY= 1.2415 ZZ= 0.6595 XY= -1.1128 XZ= -2.0993 YZ= -0.5334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1781 YYY= -0.3980 ZZZ= 0.3781 XYY= -0.3437 XXY= -0.1870 XXZ= -2.1082 XZZ= -1.1306 YZZ= -0.3779 YYZ= -1.2723 XYZ= -0.2396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.3977 YYYY= -313.5428 ZZZZ= -101.8104 XXXY= -5.7649 XXXZ= -15.2427 YYYX= -4.8050 YYYZ= -2.2338 ZZZX= -1.4490 ZZZY= -0.5891 XXYY= -119.8480 XXZZ= -82.0974 YYZZ= -70.9267 XXYZ= -1.4808 YYXZ= -3.6734 ZZXY= 0.3818 N-N= 2.248899766751D+02 E-N=-9.917949694331D+02 KE= 2.320260823716D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189755 15.885781 2 O -10.188236 15.885230 3 O -10.186971 15.884509 4 O -10.185563 15.885905 5 O -10.174994 15.879760 6 O -10.172316 15.882276 7 O -0.800006 1.440142 8 O -0.738421 1.476247 9 O -0.705509 1.479961 10 O -0.618809 1.392311 11 O -0.577021 1.302576 12 O -0.512246 1.298238 13 O -0.482672 0.941251 14 O -0.456833 0.941637 15 O -0.415116 1.209655 16 O -0.401791 1.167877 17 O -0.390403 1.175543 18 O -0.361920 1.118805 19 O -0.352924 1.186360 20 O -0.337954 1.059355 21 O -0.334646 1.194632 22 O -0.239305 1.158146 23 O -0.203964 1.166844 24 V -0.013621 1.424683 25 V 0.029206 1.433553 26 V 0.097659 0.934546 27 V 0.112057 0.892739 28 V 0.137464 1.650377 29 V 0.141800 0.886223 30 V 0.147812 0.985055 31 V 0.151586 1.075841 32 V 0.174981 1.055216 33 V 0.203309 1.019775 34 V 0.205753 1.190430 35 V 0.239229 1.036096 36 V 0.249833 1.178780 37 V 0.281158 1.418921 38 V 0.309175 1.312927 39 V 0.367756 1.494255 40 V 0.416226 1.409504 41 V 0.476856 1.568854 42 V 0.501669 1.594881 43 V 0.521956 1.605595 44 V 0.557868 1.909293 45 V 0.581230 1.969263 46 V 0.585137 1.830261 47 V 0.612656 1.844354 48 V 0.626332 2.317752 49 V 0.639928 2.058990 50 V 0.657390 2.187609 51 V 0.665966 2.357147 52 V 0.695743 2.005658 53 V 0.724849 2.336359 54 V 0.759183 2.615745 55 V 0.815079 2.523783 56 V 0.837094 2.879340 57 V 0.854696 2.665553 58 V 0.865410 2.745008 59 V 0.866835 2.696212 60 V 0.883424 2.803138 61 V 0.893350 2.565954 62 V 0.935548 2.691873 63 V 0.950976 2.633438 64 V 0.958162 2.591060 65 V 0.983326 2.624130 66 V 0.991789 2.350325 67 V 1.043548 2.177608 68 V 1.066222 2.451407 69 V 1.139266 2.288676 70 V 1.153956 2.288390 71 V 1.244589 2.417420 72 V 1.308318 2.287794 73 V 1.363437 2.486038 74 V 1.416275 2.555574 75 V 1.492364 2.681988 76 V 1.539279 2.661873 77 V 1.607753 2.765397 78 V 1.629183 2.788282 79 V 1.747224 2.934496 80 V 1.766245 2.939890 81 V 1.813519 3.027808 82 V 1.894405 3.060922 83 V 1.926991 3.273312 84 V 1.961401 3.244115 85 V 1.967464 3.178768 86 V 2.031419 3.320404 87 V 2.053308 3.382596 88 V 2.084542 3.390532 89 V 2.096472 3.373321 90 V 2.166460 3.437170 91 V 2.170813 3.604646 92 V 2.185301 3.500572 93 V 2.235414 3.517410 94 V 2.278388 3.515953 95 V 2.282312 3.529145 96 V 2.424491 3.708571 97 V 2.499378 4.015262 98 V 2.574063 4.114123 99 V 2.591241 4.276817 100 V 2.611421 3.983527 101 V 2.620412 4.007357 102 V 2.674630 4.477391 103 V 2.858553 4.711904 104 V 3.028955 4.758981 105 V 4.110957 10.127428 106 V 4.220683 10.339230 107 V 4.277423 10.247329 108 V 4.286651 10.196607 109 V 4.442939 10.419202 110 V 4.539966 10.277583 Total kinetic energy from orbitals= 2.320260823716D+02 Exact polarizability: 81.148 -0.602 78.922 -4.216 -1.687 50.524 Approx polarizability: 145.029 2.919 132.872 -4.615 -3.189 73.776 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -605.2451 -0.0011 -0.0006 -0.0004 24.7743 68.2239 Low frequencies --- 79.5468 130.5830 187.6376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.9973662 3.6623301 0.8688592 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -605.2447 127.5275 187.2240 Red. masses -- 7.7050 3.5432 2.3487 Frc consts -- 1.6630 0.0340 0.0485 IR Inten -- 1.3186 1.1852 0.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.01 0.08 0.25 -0.07 0.01 0.10 -0.01 0.11 2 1 0.24 -0.02 0.07 0.30 -0.04 -0.06 0.15 -0.01 0.20 3 1 -0.23 0.01 -0.14 0.16 -0.13 -0.02 -0.05 0.06 0.04 4 6 0.33 0.19 0.12 -0.17 -0.17 -0.02 -0.06 -0.05 -0.09 5 1 -0.12 -0.14 -0.07 -0.09 -0.16 -0.01 0.07 0.07 -0.02 6 1 0.11 0.11 0.06 -0.14 -0.15 0.06 -0.05 -0.05 -0.14 7 6 0.02 -0.07 0.03 0.07 0.02 -0.01 0.05 -0.03 0.05 8 6 -0.01 0.06 0.04 -0.06 -0.02 0.02 -0.04 -0.05 -0.08 9 1 -0.16 -0.02 -0.15 0.11 0.12 -0.01 0.10 -0.05 0.10 10 1 -0.15 -0.07 -0.16 -0.10 0.04 0.06 -0.07 -0.09 -0.13 11 6 -0.33 -0.21 -0.14 0.11 0.15 -0.08 -0.02 0.07 0.18 12 1 0.05 0.06 -0.02 0.22 -0.01 -0.18 -0.28 0.24 0.28 13 1 0.09 0.11 0.10 -0.02 0.30 -0.28 0.05 -0.15 0.36 14 6 -0.35 0.04 -0.11 -0.20 0.08 0.09 -0.03 0.06 -0.17 15 1 0.09 -0.03 0.06 -0.19 0.27 0.24 -0.03 -0.17 -0.36 16 1 0.18 -0.04 0.04 -0.24 -0.10 0.18 0.11 0.31 -0.29 4 5 6 A A A Frequencies -- 293.9162 379.4268 444.6418 Red. masses -- 2.4708 2.5394 3.2732 Frc consts -- 0.1258 0.2154 0.3813 IR Inten -- 0.0038 0.7690 0.8676 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.15 -0.10 0.20 0.01 -0.02 -0.01 -0.01 2 1 0.01 0.04 0.27 -0.09 0.16 0.32 0.13 0.02 0.02 3 1 0.11 0.21 0.15 -0.21 0.43 -0.08 -0.21 -0.05 -0.07 4 6 0.04 -0.06 0.15 0.05 -0.19 0.02 0.03 0.12 0.01 5 1 0.11 -0.20 0.10 0.16 -0.41 -0.06 0.17 0.37 0.13 6 1 0.03 -0.05 0.32 0.01 -0.19 0.30 -0.11 0.07 -0.22 7 6 -0.14 -0.03 -0.10 0.10 0.05 -0.03 -0.09 0.04 0.02 8 6 -0.12 -0.03 -0.07 0.09 0.04 -0.05 0.00 0.07 0.00 9 1 -0.34 -0.12 -0.25 0.22 -0.04 0.11 -0.10 0.04 0.01 10 1 -0.31 -0.04 -0.19 0.11 0.15 0.07 -0.05 -0.01 -0.11 11 6 0.10 0.03 -0.07 -0.01 -0.04 0.01 0.30 -0.07 0.09 12 1 0.28 0.06 -0.07 -0.03 -0.02 0.02 0.39 -0.04 0.09 13 1 -0.02 0.02 -0.19 0.04 0.02 0.04 0.24 -0.01 0.00 14 6 0.09 0.03 -0.06 -0.13 -0.06 -0.02 -0.20 -0.17 -0.08 15 1 -0.04 0.02 -0.14 -0.09 -0.03 0.03 -0.30 -0.13 -0.11 16 1 0.26 0.04 -0.03 -0.22 -0.08 -0.02 -0.28 -0.13 -0.12 7 8 9 A A A Frequencies -- 510.0966 606.4633 662.8150 Red. masses -- 2.3805 1.9689 1.1365 Frc consts -- 0.3649 0.4267 0.2942 IR Inten -- 2.2163 1.5477 2.5992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.00 0.06 -0.08 0.01 -0.01 0.01 2 1 0.10 0.00 -0.18 -0.06 -0.01 0.32 0.12 -0.01 0.17 3 1 -0.28 -0.30 -0.09 -0.17 0.43 -0.23 -0.19 0.07 -0.09 4 6 0.07 0.00 0.07 -0.03 0.06 0.09 0.00 0.01 0.01 5 1 0.30 -0.14 0.03 -0.13 0.42 0.23 -0.07 -0.04 -0.02 6 1 -0.03 -0.03 0.20 0.08 0.07 -0.31 -0.01 0.01 0.04 7 6 0.09 0.06 0.18 0.15 -0.06 -0.08 -0.04 -0.01 0.00 8 6 -0.15 -0.01 -0.19 -0.10 -0.14 0.06 -0.03 -0.01 0.02 9 1 0.28 0.07 0.35 0.27 0.07 -0.01 -0.02 0.00 0.02 10 1 -0.33 -0.12 -0.39 -0.24 -0.09 0.03 -0.05 -0.02 0.00 11 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.04 0.01 -0.04 12 1 0.12 0.03 -0.02 0.15 0.01 0.00 -0.31 0.05 0.01 13 1 0.00 0.05 -0.05 -0.10 0.02 -0.10 0.30 -0.05 0.24 14 6 0.03 0.02 0.02 0.01 0.01 0.01 0.04 0.02 -0.05 15 1 0.01 0.06 0.05 0.00 0.00 0.00 0.49 0.19 0.32 16 1 -0.04 -0.01 0.03 -0.01 0.01 0.00 -0.48 -0.18 -0.04 10 11 12 A A A Frequencies -- 717.1442 788.3001 839.1020 Red. masses -- 1.2493 1.3156 1.3338 Frc consts -- 0.3786 0.4817 0.5533 IR Inten -- 16.1349 11.2608 4.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.00 0.00 0.04 -0.02 -0.04 0.00 2 1 -0.42 0.02 -0.32 -0.04 0.01 -0.07 0.51 0.05 0.23 3 1 0.25 -0.07 0.14 0.54 -0.04 0.26 0.12 -0.03 0.06 4 6 0.00 -0.04 0.00 0.00 0.08 0.04 0.02 -0.04 0.03 5 1 -0.02 0.10 0.06 0.00 -0.02 0.00 0.23 0.24 0.17 6 1 -0.11 -0.09 -0.18 0.28 0.17 0.21 -0.10 -0.09 -0.18 7 6 0.09 0.01 0.05 0.06 0.01 -0.01 -0.03 0.02 -0.01 8 6 0.03 -0.01 0.04 -0.06 -0.05 -0.05 0.10 0.03 0.02 9 1 -0.34 -0.06 -0.32 0.08 0.03 0.00 -0.03 -0.01 0.00 10 1 -0.38 -0.16 -0.33 0.19 0.07 0.20 -0.18 -0.10 -0.26 11 6 0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.09 0.03 -0.01 12 1 -0.07 0.03 0.01 -0.20 0.02 -0.01 0.02 -0.02 -0.05 13 1 0.11 0.00 0.08 -0.03 -0.12 0.02 -0.26 -0.01 -0.16 14 6 -0.02 0.00 -0.03 -0.01 -0.06 -0.03 0.04 -0.01 0.00 15 1 0.08 0.04 0.05 -0.29 0.07 -0.07 -0.16 0.03 -0.07 16 1 -0.10 -0.04 -0.02 -0.44 -0.10 -0.10 -0.43 0.03 -0.12 13 14 15 A A A Frequencies -- 870.7799 911.3750 947.3549 Red. masses -- 1.0542 1.2226 1.3047 Frc consts -- 0.4710 0.5983 0.6899 IR Inten -- 1.2195 8.4566 22.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.03 -0.04 -0.05 0.05 -0.02 2 1 0.09 0.01 0.06 0.13 -0.04 0.25 0.36 0.15 -0.05 3 1 -0.06 0.01 -0.04 -0.10 0.14 -0.12 0.27 -0.10 0.13 4 6 0.01 -0.01 0.01 -0.02 0.06 -0.05 0.07 -0.06 0.01 5 1 0.00 0.02 0.01 -0.21 -0.32 -0.22 -0.25 0.04 0.00 6 1 -0.06 -0.03 -0.05 0.06 0.10 0.31 -0.09 -0.14 -0.37 7 6 0.00 0.00 -0.01 0.04 -0.01 0.03 -0.03 0.02 0.02 8 6 0.01 0.01 0.02 0.00 0.01 0.05 -0.06 -0.05 0.00 9 1 0.03 0.02 0.02 -0.19 0.05 -0.21 0.03 0.03 0.07 10 1 -0.08 -0.02 -0.07 -0.20 -0.15 -0.21 0.03 0.10 0.20 11 6 0.02 0.00 -0.05 0.02 -0.01 0.00 0.00 -0.04 -0.04 12 1 -0.24 0.32 0.14 -0.11 -0.16 -0.07 0.03 0.01 -0.01 13 1 0.11 -0.35 0.23 0.20 0.16 0.08 0.45 0.32 0.23 14 6 0.01 0.00 0.01 0.03 -0.01 0.06 0.01 0.03 0.03 15 1 -0.50 0.33 0.01 -0.32 -0.13 -0.22 -0.10 -0.09 -0.11 16 1 0.28 -0.32 0.24 -0.11 0.22 -0.10 0.04 0.19 -0.05 16 17 18 A A A Frequencies -- 959.0156 984.1696 994.4792 Red. masses -- 1.3008 1.2235 1.2610 Frc consts -- 0.7049 0.6982 0.7348 IR Inten -- 2.0841 7.9332 3.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.06 0.01 0.01 0.03 0.03 0.10 0.01 2 1 0.43 0.07 0.21 -0.19 -0.02 -0.13 0.21 0.19 -0.30 3 1 0.39 0.05 0.11 0.16 -0.02 0.09 -0.40 -0.24 -0.08 4 6 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.01 -0.05 -0.02 5 1 0.03 -0.02 -0.02 0.01 0.01 0.02 -0.05 0.12 0.04 6 1 0.17 0.09 0.14 0.08 0.04 0.08 0.64 0.14 0.00 7 6 0.03 0.00 0.04 -0.06 -0.01 -0.08 -0.03 0.04 0.01 8 6 0.01 -0.02 0.01 0.05 0.01 0.05 -0.01 -0.07 0.03 9 1 -0.10 0.02 -0.09 0.54 0.08 0.44 -0.14 -0.09 -0.03 10 1 -0.05 -0.09 -0.09 -0.32 -0.15 -0.30 -0.09 -0.05 0.01 11 6 0.03 0.04 0.01 0.02 0.01 -0.03 0.01 0.02 0.00 12 1 -0.14 -0.04 -0.03 -0.26 -0.15 -0.10 -0.19 -0.13 -0.06 13 1 -0.10 -0.08 -0.05 0.14 0.08 0.06 -0.12 -0.09 -0.07 14 6 -0.09 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 0.01 15 1 0.39 -0.10 0.15 0.03 -0.14 -0.06 -0.07 -0.04 -0.04 16 1 0.47 -0.11 0.13 0.10 0.09 -0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1035.6971 1086.7779 1122.7037 Red. masses -- 1.2882 1.4026 1.3521 Frc consts -- 0.8141 0.9760 1.0041 IR Inten -- 1.6179 3.2040 2.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.03 -0.05 -0.03 0.02 0.09 -0.01 2 1 0.10 0.10 -0.11 -0.27 -0.15 0.18 0.16 0.16 -0.20 3 1 0.17 -0.01 0.06 0.14 0.31 -0.07 -0.06 -0.07 -0.02 4 6 0.01 0.01 -0.08 0.03 -0.07 -0.07 -0.08 0.06 0.00 5 1 -0.26 -0.26 -0.22 0.45 0.13 0.06 0.58 0.03 0.07 6 1 0.10 0.05 0.09 0.40 0.04 -0.03 -0.29 0.01 0.27 7 6 -0.04 -0.01 0.00 -0.07 0.07 0.06 0.00 -0.04 -0.01 8 6 -0.01 -0.04 0.06 -0.05 -0.01 0.05 0.00 -0.07 0.04 9 1 0.15 0.04 0.16 -0.03 0.49 -0.06 -0.03 -0.12 -0.01 10 1 -0.13 -0.19 -0.15 0.05 -0.11 0.01 0.31 -0.34 -0.04 11 6 -0.02 -0.04 0.07 -0.03 -0.01 -0.02 -0.04 0.00 -0.04 12 1 0.57 0.29 0.20 0.11 0.11 0.03 0.07 0.14 0.02 13 1 -0.13 -0.06 -0.05 0.13 0.15 0.06 0.23 0.22 0.11 14 6 0.03 0.02 -0.04 0.01 -0.02 0.00 0.01 -0.03 0.01 15 1 0.03 0.20 0.10 -0.01 -0.01 -0.01 -0.01 -0.06 -0.02 16 1 -0.17 -0.14 0.01 0.02 -0.03 0.01 0.05 -0.02 0.01 22 23 24 A A A Frequencies -- 1128.2085 1209.5156 1249.5552 Red. masses -- 1.4130 1.8625 1.5762 Frc consts -- 1.0596 1.6053 1.4500 IR Inten -- 0.4654 0.4095 0.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.04 0.03 0.00 0.01 -0.06 -0.01 0.09 2 1 -0.04 0.05 -0.07 -0.08 -0.01 -0.03 0.08 0.02 0.02 3 1 0.10 0.17 -0.05 -0.15 0.02 -0.06 -0.18 -0.34 0.12 4 6 0.08 0.01 0.00 0.06 0.01 0.05 0.07 0.03 -0.07 5 1 0.03 -0.17 -0.08 -0.46 -0.13 -0.07 0.32 -0.18 -0.13 6 1 -0.37 -0.15 -0.11 -0.22 -0.09 -0.13 -0.19 -0.05 -0.04 7 6 -0.07 0.01 0.05 -0.03 0.05 0.01 0.06 0.01 -0.09 8 6 -0.03 -0.08 0.03 0.02 -0.05 -0.03 -0.05 -0.04 0.08 9 1 -0.01 0.26 0.02 -0.02 0.27 -0.07 0.10 0.39 -0.21 10 1 0.24 -0.31 -0.02 0.18 -0.24 -0.12 -0.28 0.22 0.20 11 6 0.06 -0.01 0.02 -0.04 0.18 0.01 -0.01 0.02 0.06 12 1 -0.29 -0.33 -0.12 -0.09 0.29 0.06 -0.07 -0.25 -0.08 13 1 -0.30 -0.36 -0.16 -0.07 0.31 -0.07 -0.04 0.22 -0.07 14 6 -0.01 0.07 0.01 0.02 -0.18 0.00 0.01 -0.01 -0.06 15 1 -0.07 0.07 -0.02 0.06 -0.29 -0.05 -0.05 0.15 0.04 16 1 -0.08 0.13 -0.04 0.03 -0.33 0.07 0.07 -0.22 0.07 25 26 27 A A A Frequencies -- 1267.0192 1296.2438 1449.6968 Red. masses -- 1.3539 1.4622 1.2683 Frc consts -- 1.2806 1.4475 1.5704 IR Inten -- 0.2657 1.0773 0.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.05 -0.02 0.07 0.00 0.00 -0.02 2 1 -0.04 -0.01 -0.01 0.04 -0.01 0.06 -0.16 -0.12 0.39 3 1 0.09 0.15 -0.05 -0.15 -0.25 0.09 0.01 -0.37 0.08 4 6 -0.03 -0.01 0.04 -0.06 -0.02 0.06 0.01 0.00 0.02 5 1 -0.12 0.08 0.07 -0.27 0.13 0.10 0.12 -0.28 -0.10 6 1 0.06 0.02 0.02 0.12 0.05 0.07 0.15 0.00 -0.36 7 6 -0.03 0.00 0.04 0.04 0.05 -0.06 0.04 0.08 -0.06 8 6 0.02 0.01 -0.03 0.06 -0.02 -0.06 -0.08 0.05 0.06 9 1 -0.04 -0.20 0.10 0.08 0.54 -0.22 -0.02 -0.42 0.09 10 1 0.11 -0.08 -0.07 0.36 -0.36 -0.22 0.26 -0.33 -0.11 11 6 -0.03 -0.02 0.10 0.00 -0.08 0.00 0.01 0.01 0.00 12 1 -0.06 -0.49 -0.14 0.11 -0.08 0.00 -0.02 0.00 0.00 13 1 0.10 0.47 -0.02 0.12 -0.04 0.08 -0.02 0.00 -0.02 14 6 0.04 0.01 -0.10 -0.02 0.07 -0.01 0.00 0.00 0.00 15 1 -0.21 0.38 0.05 0.02 0.14 0.06 0.01 -0.01 0.00 16 1 0.12 -0.34 0.11 0.05 0.12 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1493.7199 1533.0447 1547.4371 Red. masses -- 1.1030 1.3205 1.2930 Frc consts -- 1.4500 1.8285 1.8242 IR Inten -- 1.2908 5.9006 2.3594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.05 0.00 0.02 -0.01 2 1 0.00 0.00 -0.01 -0.21 -0.10 0.41 -0.02 -0.01 0.10 3 1 0.00 0.01 0.00 0.03 -0.38 0.05 0.03 -0.13 0.03 4 6 0.00 0.00 0.00 0.05 -0.01 -0.06 0.02 -0.02 -0.03 5 1 0.00 0.01 0.01 -0.18 0.39 0.09 -0.08 0.21 0.06 6 1 0.01 0.00 0.00 -0.24 -0.05 0.48 -0.03 -0.02 0.21 7 6 0.00 0.00 0.00 -0.03 0.09 0.01 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.02 -0.09 0.00 -0.03 0.03 0.01 9 1 0.00 0.00 0.00 -0.06 -0.14 0.08 0.02 0.02 0.00 10 1 0.01 -0.01 0.00 -0.12 0.07 0.09 0.05 -0.04 -0.02 11 6 -0.03 0.06 -0.01 -0.02 0.02 0.00 0.05 -0.09 0.01 12 1 0.33 -0.32 -0.21 0.10 -0.06 -0.05 -0.32 0.26 0.21 13 1 0.13 -0.33 0.33 0.03 -0.08 0.09 -0.12 0.29 -0.34 14 6 0.00 0.07 0.00 -0.01 -0.02 0.00 0.00 0.10 0.01 15 1 0.04 -0.39 -0.31 -0.01 0.08 0.07 0.04 -0.33 -0.31 16 1 -0.13 -0.43 0.24 0.04 0.09 -0.05 -0.15 -0.36 0.23 31 32 33 A A A Frequencies -- 1569.3855 1599.4136 3128.8643 Red. masses -- 1.8598 3.3659 1.0573 Frc consts -- 2.6989 5.0731 6.0987 IR Inten -- 0.6712 0.8390 7.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.08 -0.02 -0.14 0.07 0.00 0.00 0.00 2 1 0.18 0.03 -0.38 0.06 -0.07 -0.24 0.00 -0.01 0.00 3 1 -0.04 0.39 -0.03 -0.08 0.47 -0.09 -0.01 0.00 0.01 4 6 0.10 -0.06 -0.08 -0.04 0.07 0.03 0.02 -0.02 -0.04 5 1 -0.18 0.37 0.07 0.11 -0.27 -0.09 -0.05 -0.21 0.47 6 1 -0.11 -0.10 0.35 -0.08 0.05 -0.10 -0.14 0.45 -0.04 7 6 0.07 0.06 -0.07 -0.01 0.31 -0.05 0.00 0.00 0.00 8 6 -0.12 0.08 0.08 0.11 -0.23 -0.02 0.00 0.00 0.00 9 1 0.03 -0.29 0.01 -0.13 -0.39 0.13 0.00 0.00 0.00 10 1 0.23 -0.30 -0.08 -0.22 0.08 0.12 -0.02 -0.04 0.04 11 6 0.00 0.03 0.00 0.01 -0.09 0.00 -0.03 0.03 0.00 12 1 0.04 -0.05 -0.04 -0.07 0.12 0.11 0.02 -0.18 0.37 13 1 -0.01 -0.07 0.04 0.02 0.13 -0.10 0.37 -0.19 -0.39 14 6 0.00 -0.03 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 15 1 0.00 0.06 0.06 0.06 -0.12 -0.12 -0.03 -0.04 0.06 16 1 0.03 0.07 -0.05 -0.01 -0.13 0.13 0.01 -0.02 -0.04 34 35 36 A A A Frequencies -- 3134.2635 3151.7878 3166.1699 Red. masses -- 1.0559 1.0835 1.0621 Frc consts -- 6.1116 6.3416 6.2729 IR Inten -- 28.9104 8.4374 14.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.04 2 1 0.00 -0.01 0.00 -0.05 0.20 0.04 -0.15 0.63 0.11 3 1 -0.01 0.01 0.02 0.03 -0.02 -0.07 0.21 -0.14 -0.55 4 6 0.02 -0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 5 1 -0.05 -0.20 0.47 0.01 0.04 -0.09 -0.01 -0.04 0.08 6 1 -0.14 0.46 -0.04 -0.02 0.05 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.03 -0.03 -0.01 -0.02 0.02 9 1 0.00 0.00 0.00 0.54 -0.23 -0.58 0.02 -0.01 -0.02 10 1 -0.03 -0.05 0.05 -0.19 -0.31 0.33 0.14 0.24 -0.26 11 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.19 -0.39 0.00 0.00 0.00 0.00 0.02 -0.03 13 1 -0.36 0.18 0.37 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.04 -0.06 -0.01 -0.01 0.01 -0.06 -0.09 0.12 16 1 -0.01 0.03 0.05 0.00 0.00 -0.01 0.02 -0.05 -0.10 37 38 39 A A A Frequencies -- 3172.1717 3174.8291 3200.2414 Red. masses -- 1.0597 1.0893 1.1129 Frc consts -- 6.2828 6.4692 6.7155 IR Inten -- 16.7692 16.0820 10.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 2 1 -0.03 0.11 0.02 0.06 -0.24 -0.04 0.01 -0.03 -0.01 3 1 0.02 -0.01 -0.05 -0.11 0.07 0.28 -0.01 0.01 0.03 4 6 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.07 0.04 5 1 -0.01 -0.02 0.06 -0.02 -0.08 0.20 0.06 0.20 -0.50 6 1 0.01 -0.04 0.00 0.04 -0.15 0.01 -0.19 0.61 -0.04 7 6 -0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.01 -0.02 0.02 9 1 0.08 -0.04 -0.09 0.34 -0.15 -0.36 0.04 -0.02 -0.04 10 1 0.08 0.14 -0.15 0.25 0.43 -0.45 0.10 0.17 -0.18 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 12 1 0.01 -0.04 0.09 0.00 0.02 -0.04 0.02 -0.17 0.32 13 1 0.05 -0.03 -0.05 -0.01 0.00 0.01 -0.18 0.09 0.17 14 6 -0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.01 15 1 0.28 0.42 -0.56 -0.06 -0.09 0.12 0.02 0.02 -0.03 16 1 -0.10 0.26 0.50 0.02 -0.06 -0.11 0.01 -0.04 -0.07 40 41 42 A A A Frequencies -- 3206.1032 3243.6183 3259.5755 Red. masses -- 1.1126 1.1156 1.1163 Frc consts -- 6.7383 6.9155 6.9878 IR Inten -- 18.8624 12.8222 16.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.07 -0.06 0.00 -0.01 -0.01 2 1 0.01 -0.03 -0.01 -0.15 0.64 0.10 -0.02 0.06 0.01 3 1 0.00 0.00 0.01 -0.25 0.15 0.66 -0.03 0.02 0.08 4 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.11 -0.29 0.00 0.01 -0.02 0.00 0.00 0.00 6 1 -0.09 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.02 -0.07 0.03 0.07 -0.01 0.00 0.01 10 1 0.04 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.08 0.00 0.00 0.00 0.01 0.00 -0.02 12 1 -0.05 0.31 -0.61 0.00 0.01 -0.02 0.01 -0.07 0.14 13 1 0.34 -0.18 -0.34 0.01 -0.01 -0.01 -0.09 0.05 0.09 14 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 -0.09 15 1 -0.03 -0.05 0.06 0.02 0.02 -0.03 -0.22 -0.33 0.42 16 1 -0.03 0.08 0.15 0.02 -0.05 -0.08 -0.13 0.37 0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 407.69255 512.21599 785.08151 X 0.99875 -0.04676 -0.01793 Y 0.04665 0.99889 -0.00632 Z 0.01821 0.00547 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21245 0.16910 0.11032 Rotational constants (GHZ): 4.42672 3.52340 2.29879 1 imaginary frequencies ignored. Zero-point vibrational energy 368748.1 (Joules/Mol) 88.13292 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.48 269.37 422.88 545.91 639.74 (Kelvin) 733.91 872.56 953.64 1031.81 1134.19 1207.28 1252.86 1311.26 1363.03 1379.81 1416.00 1430.83 1490.14 1563.63 1615.32 1623.24 1740.22 1797.83 1822.96 1865.00 2085.79 2149.13 2205.71 2226.41 2257.99 2301.20 4501.73 4509.50 4534.71 4555.41 4564.04 4567.87 4604.43 4612.86 4666.84 4689.80 Zero-point correction= 0.140449 (Hartree/Particle) Thermal correction to Energy= 0.146790 Thermal correction to Enthalpy= 0.147734 Thermal correction to Gibbs Free Energy= 0.110891 Sum of electronic and zero-point Energies= -234.405856 Sum of electronic and thermal Energies= -234.399515 Sum of electronic and thermal Enthalpies= -234.398570 Sum of electronic and thermal Free Energies= -234.435413 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.112 24.432 77.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.597 Vibrational 90.335 18.470 11.816 Vibration 1 0.611 1.926 2.983 Vibration 2 0.632 1.857 2.255 Vibration 3 0.689 1.685 1.451 Vibration 4 0.749 1.514 1.041 Vibration 5 0.804 1.373 0.812 Vibration 6 0.865 1.228 0.633 Vibration 7 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.985418D-51 -51.006379 -117.446529 Total V=0 0.393933D+14 13.595423 31.304618 Vib (Bot) 0.232609D-63 -63.633373 -146.521257 Vib (Bot) 1 0.159958D+01 0.204006 0.469742 Vib (Bot) 2 0.107006D+01 0.029409 0.067716 Vib (Bot) 3 0.649243D+00 -0.187593 -0.431949 Vib (Bot) 4 0.476714D+00 -0.321742 -0.740839 Vib (Bot) 5 0.387347D+00 -0.411900 -0.948434 Vib (Bot) 6 0.319302D+00 -0.495799 -1.141619 Vib (Bot) 7 0.244576D+00 -0.611586 -1.408230 Vib (V=0) 0.929884D+01 0.968429 2.229889 Vib (V=0) 1 0.217591D+01 0.337640 0.777445 Vib (V=0) 2 0.168111D+01 0.225597 0.519457 Vib (V=0) 3 0.131946D+01 0.120396 0.277223 Vib (V=0) 4 0.119084D+01 0.075852 0.174657 Vib (V=0) 5 0.113249D+01 0.054033 0.124415 Vib (V=0) 6 0.109326D+01 0.038722 0.089161 Vib (V=0) 7 0.105661D+01 0.023916 0.055068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144943D+06 5.161197 11.884095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018473295 0.002386136 -0.005724029 2 1 0.000017032 -0.000003416 0.000006240 3 1 0.000024103 -0.000007986 -0.000005156 4 6 -0.012564604 -0.008249776 -0.005867813 5 1 -0.000001629 0.000003513 -0.000006464 6 1 -0.000003369 0.000005601 0.000002009 7 6 -0.000011541 -0.000018835 -0.000013033 8 6 -0.000006966 0.000019192 0.000004476 9 1 -0.000003078 0.000004853 0.000002382 10 1 -0.000004316 0.000003551 0.000010495 11 6 0.012574005 0.008257311 0.005855848 12 1 0.000006033 -0.000006149 0.000008325 13 1 0.000003243 0.000005763 -0.000001035 14 6 0.018440635 -0.002388462 0.005730807 15 1 -0.000009604 -0.000003462 -0.000001161 16 1 0.000013352 -0.000007833 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.018473295 RMS 0.005162498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019205315 RMS 0.003039846 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00295 0.01317 0.01752 0.01874 0.02555 Eigenvalues --- 0.02691 0.03614 0.03845 0.04043 0.04124 Eigenvalues --- 0.04334 0.05026 0.05848 0.06079 0.07284 Eigenvalues --- 0.08909 0.11329 0.11441 0.11660 0.12300 Eigenvalues --- 0.13904 0.14046 0.16985 0.18389 0.26559 Eigenvalues --- 0.34753 0.35175 0.35295 0.35476 0.35548 Eigenvalues --- 0.35731 0.36041 0.36201 0.36244 0.36760 Eigenvalues --- 0.37478 0.40541 0.44271 0.48578 0.65848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 70.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049933 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Iteration 1 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 2.05382 0.00001 0.00000 0.00003 0.00003 2.05384 R2 2.05023 -0.00001 0.00000 -0.00002 -0.00002 2.05021 R3 2.65172 0.00005 0.00000 0.00003 0.00003 2.65174 R4 4.42623 -0.01921 0.00000 0.00000 0.00000 4.42623 R5 2.05660 -0.00001 0.00000 -0.00002 -0.00002 2.05657 R6 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 R7 2.68194 -0.00018 0.00000 -0.00003 -0.00003 2.68191 R8 3.77945 -0.01635 0.00000 0.00000 0.00000 3.77945 R9 2.61530 -0.00007 0.00000 0.00002 0.00002 2.61532 R10 2.05883 0.00000 0.00000 -0.00001 -0.00001 2.05882 R11 2.05704 -0.00001 0.00000 -0.00002 -0.00002 2.05702 R12 2.05482 -0.00001 0.00000 -0.00003 -0.00003 2.05479 R13 2.05842 0.00000 0.00000 0.00000 0.00000 2.05841 R14 2.68887 0.00008 0.00000 0.00004 0.00004 2.68891 R15 2.05247 0.00001 0.00000 0.00002 0.00002 2.05249 R16 2.04862 0.00001 0.00000 0.00001 0.00001 2.04863 A1 1.99786 0.00000 0.00000 -0.00009 -0.00009 1.99777 A2 2.09099 -0.00001 0.00000 -0.00012 -0.00012 2.09087 A3 2.09632 0.00000 0.00000 -0.00005 -0.00005 2.09627 A4 1.95807 -0.00005 0.00000 -0.00001 -0.00001 1.95806 A5 2.05615 0.00007 0.00000 0.00008 0.00008 2.05624 A6 1.64967 0.00003 0.00000 0.00003 0.00003 1.64969 A7 2.05070 0.00013 0.00000 0.00002 0.00002 2.05072 A8 1.82139 0.00038 0.00000 0.00006 0.00006 1.82145 A9 1.85879 -0.00060 0.00000 -0.00021 -0.00021 1.85858 A10 2.12921 -0.00023 0.00000 0.00005 0.00005 2.12926 A11 2.06823 0.00009 0.00000 0.00002 0.00002 2.06825 A12 2.06959 0.00011 0.00000 -0.00004 -0.00004 2.06955 A13 2.10950 -0.00047 0.00000 0.00000 0.00000 2.10950 A14 2.07311 0.00025 0.00000 -0.00007 -0.00007 2.07304 A15 2.07293 0.00019 0.00000 0.00006 0.00006 2.07299 A16 1.72351 0.00016 0.00000 0.00001 0.00001 1.72352 A17 1.68179 0.00016 0.00000 -0.00006 -0.00006 1.68173 A18 1.95664 -0.00046 0.00000 -0.00005 -0.00005 1.95659 A19 1.96620 -0.00004 0.00000 0.00002 0.00002 1.96622 A20 2.03978 0.00008 0.00000 -0.00002 -0.00002 2.03976 A21 2.03419 0.00008 0.00000 0.00007 0.00007 2.03426 A22 2.08410 -0.00001 0.00000 -0.00003 -0.00003 2.08407 A23 2.08968 0.00001 0.00000 0.00005 0.00005 2.08973 A24 2.00821 0.00000 0.00000 -0.00002 -0.00002 2.00819 D1 2.98840 -0.00004 0.00000 0.00034 0.00034 2.98874 D2 0.04179 0.00007 0.00000 0.00019 0.00019 0.04198 D3 -0.63966 -0.00007 0.00000 -0.00029 -0.00029 -0.63995 D4 2.69692 0.00004 0.00000 -0.00044 -0.00044 2.69648 D5 0.78327 0.00005 0.00000 -0.00004 -0.00004 0.78323 D6 -2.61184 -0.00007 0.00000 -0.00009 -0.00009 -2.61192 D7 -3.07213 0.00022 0.00000 0.00009 0.00009 -3.07205 D8 -0.18405 0.00011 0.00000 0.00004 0.00004 -0.18401 D9 -1.03933 0.00035 0.00000 0.00002 0.00002 -1.03931 D10 1.84875 0.00023 0.00000 -0.00002 -0.00002 1.84873 D11 2.96781 0.00005 0.00000 0.00076 0.00076 2.96857 D12 0.97534 0.00003 0.00000 0.00075 0.00075 0.97609 D13 -1.15489 0.00003 0.00000 0.00072 0.00072 -1.15417 D14 0.97314 0.00002 0.00000 0.00075 0.00075 0.97389 D15 -1.01932 0.00000 0.00000 0.00074 0.00074 -1.01858 D16 3.13364 0.00000 0.00000 0.00071 0.00071 3.13434 D17 -1.20766 -0.00002 0.00000 0.00081 0.00081 -1.20686 D18 3.08306 -0.00005 0.00000 0.00079 0.00079 3.08386 D19 0.95283 -0.00005 0.00000 0.00076 0.00076 0.95359 D20 -0.05930 0.00010 0.00000 -0.00037 -0.00037 -0.05967 D21 -2.94740 0.00021 0.00000 -0.00031 -0.00031 -2.94771 D22 2.88716 -0.00001 0.00000 -0.00021 -0.00021 2.88695 D23 -0.00094 0.00010 0.00000 -0.00015 -0.00015 -0.00109 D24 1.74542 0.00001 0.00000 -0.00033 -0.00033 1.74509 D25 -1.88711 0.00001 0.00000 -0.00034 -0.00034 -1.88745 D26 -2.56646 -0.00007 0.00000 -0.00038 -0.00038 -2.56684 D27 0.08420 -0.00007 0.00000 -0.00038 -0.00038 0.08381 D28 -0.16869 0.00007 0.00000 -0.00027 -0.00027 -0.16896 D29 2.48196 0.00007 0.00000 -0.00027 -0.00027 2.48169 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-4.086010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4032 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.3423 -DE/DX = -0.0192 ! ! R5 R(4,5) 1.0883 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4192 -DE/DX = -0.0002 ! ! R8 R(4,11) 2.0 -DE/DX = -0.0163 ! ! R9 R(7,8) 1.384 -DE/DX = -0.0001 ! ! R10 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4229 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0861 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4688 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8051 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.1103 -DE/DX = 0.0 ! ! A4 A(5,4,6) 112.1891 -DE/DX = -0.0001 ! ! A5 A(5,4,8) 117.8089 -DE/DX = 0.0001 ! ! A6 A(5,4,11) 94.5189 -DE/DX = 0.0 ! ! A7 A(6,4,8) 117.4963 -DE/DX = 0.0001 ! ! A8 A(6,4,11) 104.3579 -DE/DX = 0.0004 ! ! A9 A(8,4,11) 106.5009 -DE/DX = -0.0006 ! ! A10 A(1,7,8) 121.9947 -DE/DX = -0.0002 ! ! A11 A(1,7,9) 118.5008 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 118.5789 -DE/DX = 0.0001 ! ! A13 A(4,8,7) 120.8655 -DE/DX = -0.0005 ! ! A14 A(4,8,10) 118.7805 -DE/DX = 0.0003 ! ! A15 A(7,8,10) 118.77 -DE/DX = 0.0002 ! ! A16 A(4,11,12) 98.75 -DE/DX = 0.0002 ! ! A17 A(4,11,13) 96.3592 -DE/DX = 0.0002 ! ! A18 A(4,11,14) 112.107 -DE/DX = -0.0005 ! ! A19 A(12,11,13) 112.6548 -DE/DX = 0.0 ! ! A20 A(12,11,14) 116.8707 -DE/DX = 0.0001 ! ! A21 A(13,11,14) 116.5502 -DE/DX = 0.0001 ! ! A22 A(11,14,15) 119.41 -DE/DX = 0.0 ! ! A23 A(11,14,16) 119.7298 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.0622 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 171.2226 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 2.3944 -DE/DX = 0.0001 ! ! D3 D(3,1,7,8) -36.6497 -DE/DX = -0.0001 ! ! D4 D(3,1,7,9) 154.522 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) 44.8779 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -149.6472 -DE/DX = -0.0001 ! ! D7 D(6,4,8,7) -176.0203 -DE/DX = 0.0002 ! ! D8 D(6,4,8,10) -10.5454 -DE/DX = 0.0001 ! ! D9 D(11,4,8,7) -59.549 -DE/DX = 0.0003 ! ! D10 D(11,4,8,10) 105.9259 -DE/DX = 0.0002 ! ! D11 D(5,4,11,12) 170.0427 -DE/DX = 0.0 ! ! D12 D(5,4,11,13) 55.8831 -DE/DX = 0.0 ! ! D13 D(5,4,11,14) -66.1702 -DE/DX = 0.0 ! ! D14 D(6,4,11,12) 55.757 -DE/DX = 0.0 ! ! D15 D(6,4,11,13) -58.4026 -DE/DX = 0.0 ! ! D16 D(6,4,11,14) 179.5441 -DE/DX = 0.0 ! ! D17 D(8,4,11,12) -69.1939 -DE/DX = 0.0 ! ! D18 D(8,4,11,13) 176.6464 -DE/DX = 0.0 ! ! D19 D(8,4,11,14) 54.5932 -DE/DX = 0.0 ! ! D20 D(1,7,8,4) -3.3975 -DE/DX = 0.0001 ! ! D21 D(1,7,8,10) -168.8738 -DE/DX = 0.0002 ! ! D22 D(9,7,8,4) 165.4224 -DE/DX = 0.0 ! ! D23 D(9,7,8,10) -0.054 -DE/DX = 0.0001 ! ! D24 D(4,11,14,15) 100.0052 -DE/DX = 0.0 ! ! D25 D(4,11,14,16) -108.1233 -DE/DX = 0.0 ! ! D26 D(12,11,14,15) -147.0475 -DE/DX = -0.0001 ! ! D27 D(12,11,14,16) 4.824 -DE/DX = -0.0001 ! ! D28 D(13,11,14,15) -9.6655 -DE/DX = 0.0001 ! ! D29 D(13,11,14,16) 142.206 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H10|ML6614|17-Oc t-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.2382650137,0.2941850424,-0.000 2353357|H,-0.9898052664,-0.7513508983,-0.1624937267|H,-1.6039532282,0. 5198070981,0.9959850442|C,-2.1349160156,3.0060527248,0.0421975672|H,-2 .2329497092,2.6067090539,1.0498279204|H,-2.4433901551,4.0489751625,-0. 0188082868|C,-0.600643029,1.288328786,-0.7579723928|C,-1.0040418015,2. 6116241704,-0.719208821|H,0.1077882864,0.9817423973,-1.5268104861|H,-0 .6010492647,3.3039885544,-1.4561911731|C,-3.693322683,1.9845961004,-0. 6844379942|H,-3.7743770473,2.4730536214,-1.6525276194|H,-4.424579543,2 .3530019031,0.0339234401|C,-3.4582266584,0.5812730607,-0.6898289365|H, 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Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:44:18 2016.