Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2440. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37725 -1.41062 0.50977 C 1.45744 -0.68879 -0.25382 C 1.45533 0.69302 -0.2543 C -0.38184 1.40965 0.50982 C -1.26137 0.70367 -0.28507 C -1.2591 -0.7075 -0.28517 H 1.98198 1.2503 0.51021 H 1.98613 -1.24375 0.51099 H 1.29472 -1.24151 -1.17124 H -0.26178 -2.48086 0.40111 H -0.06261 -1.03993 1.48036 H -0.06558 1.0399 1.48023 H -0.26974 2.48024 0.40124 H -1.84848 1.22012 -1.04397 H -1.84429 -1.22575 -1.04431 H 1.29042 1.24467 -1.17194 Add virtual bond connecting atoms C2 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3798 estimate D2E/DX2 ! ! R3 R(1,10) 1.0819 estimate D2E/DX2 ! ! R4 R(1,11) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.3818 estimate D2E/DX2 ! ! R6 R(2,8) 1.0828 estimate D2E/DX2 ! ! R7 R(2,9) 1.0833 estimate D2E/DX2 ! ! R8 R(3,4) 2.1149 estimate D2E/DX2 ! ! R9 R(3,7) 1.0828 estimate D2E/DX2 ! ! R10 R(3,16) 1.0833 estimate D2E/DX2 ! ! R11 R(4,5) 1.3798 estimate D2E/DX2 ! ! R12 R(4,12) 1.0856 estimate D2E/DX2 ! ! R13 R(4,13) 1.0819 estimate D2E/DX2 ! ! R14 R(5,6) 1.4112 estimate D2E/DX2 ! ! R15 R(5,14) 1.0897 estimate D2E/DX2 ! ! R16 R(6,15) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,6) 99.9358 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.0543 estimate D2E/DX2 ! ! A3 A(2,1,11) 87.4101 estimate D2E/DX2 ! ! A4 A(6,1,10) 120.9579 estimate D2E/DX2 ! ! A5 A(6,1,11) 121.7571 estimate D2E/DX2 ! ! A6 A(10,1,11) 113.3692 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8893 estimate D2E/DX2 ! ! A8 A(1,2,8) 89.6346 estimate D2E/DX2 ! ! A9 A(1,2,9) 90.0756 estimate D2E/DX2 ! ! A10 A(3,2,8) 120.8984 estimate D2E/DX2 ! ! A11 A(3,2,9) 120.6425 estimate D2E/DX2 ! ! A12 A(8,2,9) 114.2046 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8804 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.9105 estimate D2E/DX2 ! ! A15 A(2,3,16) 120.6473 estimate D2E/DX2 ! ! A16 A(4,3,7) 89.5998 estimate D2E/DX2 ! ! A17 A(4,3,16) 90.0722 estimate D2E/DX2 ! ! A18 A(7,3,16) 114.2065 estimate D2E/DX2 ! ! A19 A(3,4,5) 99.9166 estimate D2E/DX2 ! ! A20 A(3,4,12) 87.3912 estimate D2E/DX2 ! ! A21 A(3,4,13) 102.0661 estimate D2E/DX2 ! ! A22 A(5,4,12) 121.764 estimate D2E/DX2 ! ! A23 A(5,4,13) 120.9666 estimate D2E/DX2 ! ! A24 A(12,4,13) 113.3639 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.709 estimate D2E/DX2 ! ! A26 A(4,5,14) 120.144 estimate D2E/DX2 ! ! A27 A(6,5,14) 118.3441 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.7002 estimate D2E/DX2 ! ! A29 A(1,6,15) 120.1475 estimate D2E/DX2 ! ! A30 A(5,6,15) 118.3471 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.0639 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 175.0062 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -70.7893 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 176.9135 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -60.1443 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 54.0603 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -69.7362 estimate D2E/DX2 ! ! D8 D(11,1,2,8) 53.2061 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 167.4107 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -59.64 estimate D2E/DX2 ! ! D11 D(2,1,6,15) 109.9149 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -170.2691 estimate D2E/DX2 ! ! D13 D(10,1,6,15) -0.7142 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 33.483 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -156.9621 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0239 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 102.0204 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -102.4394 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -102.0166 estimate D2E/DX2 ! ! D20 D(8,2,3,7) -0.0201 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 155.5201 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 102.4953 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -155.5082 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 0.032 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -52.0999 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 69.7027 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.9558 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -175.0385 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -53.2359 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 60.1056 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 70.7549 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -167.4425 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -54.101 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 59.6275 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -109.9421 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -33.4622 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 156.9682 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 170.2613 estimate D2E/DX2 ! ! D39 D(13,4,5,14) 0.6917 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 0.0038 estimate D2E/DX2 ! ! D41 D(4,5,6,15) -169.7353 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 169.7573 estimate D2E/DX2 ! ! D43 D(14,5,6,15) 0.0182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377248 -1.410620 0.509768 2 6 0 1.457438 -0.688793 -0.253823 3 6 0 1.455326 0.693017 -0.254299 4 6 0 -0.381843 1.409647 0.509815 5 6 0 -1.261366 0.703672 -0.285066 6 6 0 -1.259102 -0.707496 -0.285174 7 1 0 1.981976 1.250304 0.510206 8 1 0 1.986131 -1.243752 0.510987 9 1 0 1.294721 -1.241514 -1.171235 10 1 0 -0.261784 -2.480860 0.401106 11 1 0 -0.062608 -1.039925 1.480356 12 1 0 -0.065579 1.039899 1.480230 13 1 0 -0.269741 2.480240 0.401236 14 1 0 -1.848478 1.220123 -1.043973 15 1 0 -1.844287 -1.225752 -1.044312 16 1 0 1.290419 1.244674 -1.171939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114280 0.000000 3 C 2.892648 1.381812 0.000000 4 C 2.820271 2.893017 2.114857 0.000000 5 C 2.425625 3.054804 2.716887 1.379782 0.000000 6 C 1.379849 2.716785 3.054588 2.425672 1.411170 7 H 3.556185 2.149181 1.082773 2.369184 3.383863 8 H 2.369263 1.082788 2.149067 3.556379 3.869418 9 H 2.376941 1.083338 2.146853 3.558855 3.332060 10 H 1.081921 2.568299 3.667631 3.893877 3.407527 11 H 1.085566 2.332640 2.883789 2.654103 2.755697 12 H 2.654049 2.883556 2.332824 1.085561 2.158524 13 H 3.893858 3.668108 2.568998 1.081908 2.147213 14 H 3.391082 3.898381 3.437520 2.145040 1.089661 15 H 2.145121 3.437235 3.897851 3.391074 2.153817 16 H 3.558067 2.146888 1.083320 2.377388 2.755147 6 7 8 9 10 6 C 0.000000 7 H 3.869134 0.000000 8 H 3.384225 2.494060 0.000000 9 H 2.755411 3.083621 1.818770 0.000000 10 H 2.147194 4.355221 2.568196 2.535930 0.000000 11 H 2.158519 3.219730 2.275643 2.985618 1.811283 12 H 2.755819 2.275456 3.219318 3.753069 3.687648 13 H 3.407588 2.568043 4.355355 4.332627 4.961106 14 H 2.153800 4.133855 4.815891 3.994440 4.278215 15 H 1.089643 4.815358 4.134172 3.141613 2.483716 16 H 3.331273 1.818762 3.083589 2.486192 4.331675 11 12 13 14 15 11 H 0.000000 12 H 2.079826 0.000000 13 H 3.687678 1.811213 0.000000 14 H 3.830063 3.095611 2.483734 0.000000 15 H 3.095620 3.830181 4.278222 2.445879 0.000000 16 H 3.752965 2.985743 2.536849 3.141600 3.993204 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 0.377244 1.410621 0.509768 2 6 0 -1.457440 0.688789 -0.253823 3 6 0 -1.455324 -0.693021 -0.254299 4 6 0 0.381847 -1.409646 0.509815 5 6 0 1.261368 -0.703669 -0.285066 6 6 0 1.259100 0.707499 -0.285174 7 1 0 -1.981973 -1.250309 0.510206 8 1 0 -1.986134 1.243747 0.510987 9 1 0 -1.294724 1.241510 -1.171235 10 1 0 0.261777 2.480861 0.401106 11 1 0 0.062605 1.039925 1.480356 12 1 0 0.065582 -1.039899 1.480230 13 1 0 0.269748 -2.480239 0.401236 14 1 0 1.848481 -1.220118 -1.043973 15 1 0 1.844284 1.225757 -1.044312 16 1 0 -1.290416 -1.244678 -1.171939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993461 3.8663386 2.4558507 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.712888164901 2.665687372510 0.963322404281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.712888164901 2.665687372510 0.963322404281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.712888164901 2.665687372510 0.963322404281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.712888164901 2.665687372510 0.963322404281 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.754162210523 1.301622611619 -0.479655463255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.754162210523 1.301622611619 -0.479655463255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.754162210523 1.301622611619 -0.479655463255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.754162210523 1.301622611619 -0.479655463255 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.750164017508 -1.309619845215 -0.480554972895 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 C3 Shell 10 SP 3 bf 32 - 35 -2.750164017508 -1.309619845215 -0.480554972895 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 C3 Shell 11 SP 1 bf 36 - 39 -2.750164017508 -1.309619845215 -0.480554972895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.750164017508 -1.309619845215 -0.480554972895 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.721585930038 -2.663844855504 0.963411221409 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 14 SP 3 bf 47 - 50 0.721585930038 -2.663844855504 0.963411221409 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 15 SP 1 bf 51 - 54 0.721585930038 -2.663844855504 0.963411221409 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.721585930038 -2.663844855504 0.963411221409 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.383639904556 -1.329740935150 -0.538696176825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.383639904556 -1.329740935150 -0.538696176825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.383639904556 -1.329740935150 -0.538696176825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.383639904556 -1.329740935150 -0.538696176825 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.379354322504 1.336980100714 -0.538900267247 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 C6 Shell 22 SP 3 bf 77 - 80 2.379354322504 1.336980100714 -0.538900267247 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 C6 Shell 23 SP 1 bf 81 - 84 2.379354322504 1.336980100714 -0.538900267247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.379354322504 1.336980100714 -0.538900267247 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.745385425402 -2.362742355387 0.964150104327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.745385425402 -2.362742355387 0.964150104327 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -3.745385425402 -2.362742355387 0.964150104327 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -3.753250036932 2.350340423353 0.965625980437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -3.753250036932 2.350340423353 0.965625980437 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -3.753250036932 2.350340423353 0.965625980437 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -2.446674479913 2.346114764570 -2.213312894278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -2.446674479913 2.346114764570 -2.213312894278 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -2.446674479913 2.346114764570 -2.213312894278 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 0.494687334243 4.688147276403 0.757980983229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 0.494687334243 4.688147276403 0.757980983229 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 0.494687334243 4.688147276403 0.757980983229 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 0.118306636852 1.965173728956 2.797467912146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 0.118306636852 1.965173728956 2.797467912146 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 0.118306636852 1.965173728956 2.797467912146 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.123931686810 -1.965124020385 2.797229806653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.123931686810 -1.965124020385 2.797229806653 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.123931686810 -1.965124020385 2.797229806653 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.509749345353 -4.686973000586 0.758226647627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.509749345353 -4.686973000586 0.758226647627 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.509749345353 -4.686973000586 0.758226647627 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.493123444299 -2.305688873154 -1.972822567155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.493123444299 -2.305688873154 -1.972822567155 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.493123444299 -2.305688873154 -1.972822567155 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 131 - 131 3.485191049893 2.316345010593 -1.973463184314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 132 - 132 3.485191049893 2.316345010593 -1.973463184314 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 P 1 bf 133 - 135 3.485191049893 2.316345010593 -1.973463184314 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 136 - 136 -2.438532119020 -2.352099648201 -2.214643261476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 137 - 137 -2.438532119020 -2.352099648201 -2.214643261476 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 54 P 1 bf 138 - 140 -2.438532119020 -2.352099648201 -2.214643261476 0.1100000000D+01 0.1000000000D+01 There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2739843170 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= 140 RedAO= T EigKep= 1.94D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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=50194461. 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) = -234.557120173 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18592 -10.18591 -10.18017 -10.17956 -10.17178 Alpha occ. eigenvalues -- -10.17129 -0.80696 -0.73989 -0.71528 -0.61612 Alpha occ. eigenvalues -- -0.57924 -0.51364 -0.48633 -0.46297 -0.41920 Alpha occ. eigenvalues -- -0.40520 -0.39863 -0.36613 -0.35170 -0.33862 Alpha occ. eigenvalues -- -0.33316 -0.22684 -0.21128 Alpha virt. eigenvalues -- 0.00375 0.02479 0.09355 0.11078 0.13542 Alpha virt. eigenvalues -- 0.14128 0.14543 0.15607 0.17509 0.20475 Alpha virt. eigenvalues -- 0.20484 0.23906 0.25054 0.29415 0.32710 Alpha virt. eigenvalues -- 0.36385 0.42967 0.46819 0.49970 0.51495 Alpha virt. eigenvalues -- 0.55908 0.56397 0.57058 0.60882 0.62791 Alpha virt. eigenvalues -- 0.64059 0.64936 0.68640 0.68768 0.75274 Alpha virt. eigenvalues -- 0.75780 0.80126 0.83429 0.84356 0.84608 Alpha virt. eigenvalues -- 0.85030 0.85920 0.87977 0.92316 0.94520 Alpha virt. eigenvalues -- 0.95153 0.96745 1.00910 1.04849 1.08727 Alpha virt. eigenvalues -- 1.10755 1.15833 1.24027 1.25230 1.36844 Alpha virt. eigenvalues -- 1.36979 1.40876 1.48175 1.50541 1.55245 Alpha virt. eigenvalues -- 1.56572 1.57300 1.68336 1.75108 1.84331 Alpha virt. eigenvalues -- 1.86905 1.89934 1.90319 1.93867 1.95530 Alpha virt. eigenvalues -- 1.98629 2.00293 2.04701 2.05891 2.07346 Alpha virt. eigenvalues -- 2.11436 2.16495 2.17721 2.18907 2.23531 Alpha virt. eigenvalues -- 2.24487 2.35189 2.35865 2.38952 2.39191 Alpha virt. eigenvalues -- 2.42644 2.44064 2.47124 2.47458 2.48593 Alpha virt. eigenvalues -- 2.51114 2.53300 2.54937 2.58573 2.62239 Alpha virt. eigenvalues -- 2.62954 2.68052 2.73517 2.74623 2.77914 Alpha virt. eigenvalues -- 2.78370 2.86997 2.92006 2.96238 3.05557 Alpha virt. eigenvalues -- 3.17726 3.20394 3.24921 3.29421 3.34249 Alpha virt. eigenvalues -- 3.36274 3.44992 3.47618 3.55431 3.72619 Alpha virt. eigenvalues -- 3.79927 4.19673 4.35711 4.42990 4.46740 Alpha virt. eigenvalues -- 4.69633 4.76411 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18592 -10.18591 -10.18017 -10.17956 -10.17178 1 1 C 1S 0.82887 0.54650 -0.00064 0.00062 -0.01525 2 2S 0.04214 0.02713 -0.00043 0.00071 -0.00099 3 2PX -0.00033 -0.00010 -0.00001 0.00009 -0.00022 4 2PY -0.00022 0.00007 0.00004 -0.00003 0.00011 5 2PZ -0.00002 -0.00005 -0.00002 0.00005 0.00012 6 3S -0.01818 -0.00775 0.00186 -0.00333 0.00276 7 3PX 0.00046 0.00013 -0.00088 0.00106 0.00105 8 3PY 0.00322 -0.00021 -0.00058 0.00093 -0.00076 9 3PZ 0.00134 0.00061 -0.00032 0.00061 -0.00062 10 4XX -0.00748 -0.00517 0.00001 -0.00003 -0.00002 11 4YY -0.00705 -0.00491 -0.00014 0.00018 0.00006 12 4ZZ -0.00720 -0.00497 -0.00014 0.00017 0.00001 13 4XY -0.00020 -0.00011 0.00007 -0.00011 0.00003 14 4XZ -0.00022 -0.00020 0.00006 -0.00009 0.00009 15 4YZ -0.00008 -0.00003 0.00006 -0.00008 -0.00004 16 2 C 1S 0.00043 0.00039 0.70459 -0.69973 0.00044 17 2S -0.00085 -0.00023 0.03496 -0.03554 -0.00013 18 2PX 0.00003 0.00004 0.00020 -0.00022 -0.00016 19 2PY -0.00010 0.00001 0.00028 0.00022 0.00003 20 2PZ 0.00002 0.00001 0.00011 -0.00012 0.00004 21 3S 0.00491 0.00109 -0.00838 0.01714 0.00024 22 3PX 0.00225 0.00025 -0.00070 0.00168 0.00053 23 3PY 0.00042 0.00056 -0.00113 -0.00259 -0.00015 24 3PZ 0.00102 0.00017 -0.00024 0.00063 -0.00030 25 4XX 0.00003 0.00000 -0.00668 0.00635 -0.00007 26 4YY -0.00026 -0.00007 -0.00650 0.00563 -0.00010 27 4ZZ -0.00019 -0.00014 -0.00641 0.00602 -0.00018 28 4XY 0.00006 0.00008 -0.00013 0.00005 0.00004 29 4XZ 0.00013 0.00007 -0.00015 0.00020 0.00000 30 4YZ 0.00002 0.00004 -0.00003 0.00001 -0.00005 31 3 C 1S -0.00024 0.00053 0.69939 0.70492 0.00045 32 2S 0.00069 -0.00055 0.03470 0.03580 -0.00013 33 2PX -0.00002 0.00005 0.00020 0.00022 -0.00016 34 2PY -0.00009 0.00003 -0.00028 0.00022 -0.00003 35 2PZ -0.00002 0.00001 0.00011 0.00012 0.00005 36 3S -0.00408 0.00293 -0.00825 -0.01720 0.00027 37 3PX -0.00197 0.00112 -0.00069 -0.00167 0.00056 38 3PY 0.00016 -0.00067 0.00115 -0.00259 0.00018 39 3PZ -0.00087 0.00056 -0.00023 -0.00064 -0.00033 40 4XX -0.00003 0.00001 -0.00663 -0.00640 -0.00007 41 4YY 0.00022 -0.00017 -0.00646 -0.00567 -0.00010 42 4ZZ 0.00012 -0.00021 -0.00637 -0.00606 -0.00018 43 4XY 0.00002 -0.00009 0.00012 0.00005 -0.00004 44 4XZ -0.00009 0.00011 -0.00015 -0.00020 0.00000 45 4YZ 0.00001 -0.00004 0.00003 0.00001 0.00005 46 4 C 1S -0.54674 0.82871 -0.00063 -0.00062 -0.01566 47 2S -0.02805 0.04153 -0.00042 -0.00072 -0.00102 48 2PX 0.00026 -0.00022 -0.00001 -0.00009 -0.00022 49 2PY -0.00023 0.00003 -0.00004 -0.00003 -0.00011 50 2PZ 0.00000 -0.00006 -0.00002 -0.00005 0.00012 51 3S 0.01365 -0.01428 0.00184 0.00334 0.00288 52 3PX -0.00038 0.00031 -0.00087 -0.00107 0.00108 53 3PY 0.00304 -0.00107 0.00057 0.00093 0.00080 54 3PZ -0.00100 0.00109 -0.00032 -0.00062 -0.00063 55 4XX 0.00484 -0.00770 0.00001 0.00003 -0.00003 56 4YY 0.00454 -0.00729 -0.00014 -0.00018 0.00006 57 4ZZ 0.00466 -0.00740 -0.00014 -0.00018 0.00001 58 4XY -0.00014 0.00018 -0.00007 -0.00011 -0.00003 59 4XZ 0.00012 -0.00027 0.00006 0.00009 0.00010 60 4YZ -0.00007 0.00006 -0.00006 -0.00008 0.00004 61 5 C 1S -0.01146 0.01789 -0.00055 -0.00030 0.71069 62 2S -0.00043 0.00049 -0.00018 -0.00021 0.03519 63 2PX -0.00004 0.00014 0.00010 0.00006 -0.00021 64 2PY -0.00015 0.00016 -0.00001 0.00003 -0.00025 65 2PZ 0.00010 -0.00021 0.00002 -0.00003 -0.00002 66 3S -0.00496 0.00421 0.00021 0.00017 -0.00784 67 3PX 0.00231 -0.00153 -0.00004 0.00021 0.00088 68 3PY 0.00080 -0.00092 -0.00001 0.00033 0.00073 69 3PZ -0.00200 0.00131 -0.00011 -0.00018 -0.00049 70 4XX 0.00018 -0.00033 -0.00005 -0.00004 -0.00674 71 4YY 0.00030 -0.00032 -0.00007 -0.00009 -0.00680 72 4ZZ 0.00020 -0.00037 -0.00014 -0.00010 -0.00669 73 4XY 0.00005 -0.00010 0.00001 -0.00002 0.00001 74 4XZ -0.00009 0.00009 0.00003 0.00000 -0.00017 75 4YZ -0.00009 0.00011 -0.00006 -0.00006 0.00003 76 6 C 1S 0.01755 0.01191 -0.00055 0.00029 0.69268 77 2S 0.00058 0.00028 -0.00019 0.00021 0.03428 78 2PX 0.00010 0.00012 0.00010 -0.00006 -0.00020 79 2PY -0.00020 -0.00009 0.00001 0.00003 0.00025 80 2PZ -0.00017 -0.00016 0.00002 0.00003 -0.00002 81 3S 0.00622 0.00192 0.00022 -0.00017 -0.00742 82 3PX -0.00273 -0.00050 -0.00004 -0.00021 0.00082 83 3PY 0.00109 0.00053 0.00001 0.00033 -0.00081 84 3PZ 0.00236 0.00042 -0.00012 0.00018 -0.00044 85 4XX -0.00030 -0.00023 -0.00005 0.00004 -0.00658 86 4YY -0.00040 -0.00017 -0.00008 0.00009 -0.00665 87 4ZZ -0.00033 -0.00026 -0.00014 0.00010 -0.00653 88 4XY 0.00008 0.00007 -0.00001 -0.00002 0.00000 89 4XZ 0.00012 0.00004 0.00003 0.00000 -0.00017 90 4YZ -0.00013 -0.00007 0.00007 -0.00006 -0.00003 91 7 H 1S 0.00023 -0.00013 -0.00020 0.00002 0.00006 92 2S 0.00034 -0.00048 0.00185 0.00171 0.00041 93 3PX 0.00005 0.00000 -0.00003 -0.00005 0.00002 94 3PY -0.00001 0.00002 -0.00005 -0.00007 0.00004 95 3PZ 0.00005 -0.00002 0.00011 0.00025 -0.00005 96 8 H 1S -0.00026 -0.00003 -0.00020 -0.00002 0.00006 97 2S -0.00050 -0.00030 0.00186 -0.00170 0.00039 98 3PX -0.00005 0.00003 -0.00003 0.00005 0.00002 99 3PY -0.00001 -0.00002 0.00005 -0.00007 -0.00004 100 3PZ -0.00005 0.00000 0.00011 -0.00025 -0.00005 101 9 H 1S -0.00031 -0.00005 -0.00016 -0.00006 -0.00014 102 2S -0.00014 -0.00009 0.00188 -0.00171 -0.00001 103 3PX -0.00004 0.00004 0.00006 -0.00013 -0.00003 104 3PY -0.00002 -0.00003 0.00004 -0.00006 0.00002 105 3PZ 0.00004 0.00004 -0.00009 0.00020 0.00003 106 10 H 1S -0.00023 -0.00014 -0.00004 0.00008 -0.00001 107 2S 0.00142 0.00163 -0.00002 0.00020 0.00014 108 3PX -0.00010 -0.00002 0.00004 -0.00008 -0.00001 109 3PY 0.00026 0.00011 -0.00003 0.00001 -0.00005 110 3PZ -0.00014 -0.00006 0.00002 -0.00004 -0.00001 111 11 H 1S 0.00017 -0.00019 -0.00013 0.00018 -0.00004 112 2S 0.00285 0.00096 -0.00013 0.00014 0.00001 113 3PX -0.00005 -0.00004 -0.00002 0.00004 0.00000 114 3PY -0.00022 -0.00008 0.00002 -0.00001 0.00003 115 3PZ 0.00013 0.00011 -0.00005 0.00007 -0.00005 116 12 H 1S -0.00023 -0.00010 -0.00013 -0.00018 -0.00004 117 2S -0.00224 0.00201 -0.00013 -0.00014 0.00000 118 3PX 0.00003 -0.00006 -0.00002 -0.00004 0.00000 119 3PY -0.00017 0.00016 -0.00002 -0.00001 -0.00003 120 3PZ -0.00007 0.00015 -0.00005 -0.00007 -0.00005 121 13 H 1S 0.00016 -0.00022 -0.00004 -0.00008 -0.00001 122 2S -0.00067 0.00205 -0.00002 -0.00020 0.00014 123 3PX 0.00008 -0.00005 0.00004 0.00008 -0.00001 124 3PY 0.00019 -0.00020 0.00003 0.00001 0.00005 125 3PZ 0.00011 -0.00011 0.00002 0.00004 -0.00001 126 14 H 1S 0.00000 -0.00008 0.00004 0.00001 -0.00035 127 2S -0.00034 0.00032 -0.00016 -0.00010 0.00130 128 3PX -0.00002 -0.00002 0.00000 -0.00001 0.00005 129 3PY -0.00003 0.00006 0.00001 -0.00001 -0.00008 130 3PZ 0.00000 0.00002 0.00003 0.00002 -0.00012 131 15 H 1S -0.00003 -0.00008 0.00004 -0.00001 -0.00034 132 2S 0.00044 0.00016 -0.00016 0.00010 0.00128 133 3PX 0.00001 -0.00003 0.00000 0.00001 0.00004 134 3PY -0.00005 -0.00004 -0.00001 -0.00001 0.00008 135 3PZ 0.00001 0.00002 0.00003 -0.00002 -0.00012 136 16 H 1S 0.00026 -0.00017 -0.00016 0.00006 -0.00014 137 2S 0.00009 -0.00014 0.00187 0.00172 -0.00001 138 3PX 0.00005 0.00002 0.00006 0.00013 -0.00003 139 3PY -0.00001 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-0.02763 0.00000 0.00028 -0.00011 123 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00002 -0.00006 0.00000 0.00000 0.00000 125 3PZ 0.00004 0.00020 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 127 2S 0.00037 0.00449 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 137 2S 0.00016 0.00174 -0.00001 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21930 122 2S 0.11589 0.15812 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00050 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 126 14 H 1S -0.00001 -0.00107 0.00000 0.00000 0.00000 127 2S -0.00097 -0.00543 -0.00002 -0.00001 -0.00001 128 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00022 0.00000 0.00000 0.00000 137 2S -0.00033 -0.00130 0.00000 -0.00001 -0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.22049 127 2S 0.12334 0.17865 128 3PX 0.00000 0.00000 0.00029 129 3PY 0.00000 0.00000 0.00000 0.00022 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 131 15 H 1S -0.00002 -0.00112 0.00000 0.00000 0.00000 132 2S -0.00112 -0.00603 0.00000 -0.00006 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 137 2S 0.00006 0.00082 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.22049 132 2S 0.12333 0.17864 133 3PX 0.00000 0.00000 0.00029 134 3PY 0.00000 0.00000 0.00000 0.00022 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21717 137 2S 0.11148 0.14664 138 3PX 0.00000 0.00000 0.00022 139 3PY 0.00000 0.00000 0.00000 0.00024 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.99237 2 2S 0.70323 3 2PX 0.61061 4 2PY 0.72437 5 2PZ 0.69897 6 3S 0.61400 7 3PX 0.35143 8 3PY 0.27058 9 3PZ 0.30132 10 4XX -0.01540 11 4YY -0.00425 12 4ZZ -0.00708 13 4XY 0.00423 14 4XZ 0.00474 15 4YZ 0.00499 16 2 C 1S 1.99223 17 2S 0.69964 18 2PX 0.59053 19 2PY 0.74316 20 2PZ 0.70408 21 3S 0.59362 22 3PX 0.38637 23 3PY 0.21128 24 3PZ 0.30873 25 4XX -0.02076 26 4YY -0.00332 27 4ZZ -0.00960 28 4XY 0.00643 29 4XZ 0.00271 30 4YZ 0.01111 31 3 C 1S 1.99223 32 2S 0.69967 33 2PX 0.59037 34 2PY 0.74329 35 2PZ 0.70406 36 3S 0.59361 37 3PX 0.38655 38 3PY 0.21113 39 3PZ 0.30872 40 4XX -0.02077 41 4YY -0.00331 42 4ZZ -0.00960 43 4XY 0.00642 44 4XZ 0.00269 45 4YZ 0.01112 46 4 C 1S 1.99237 47 2S 0.70325 48 2PX 0.61031 49 2PY 0.72472 50 2PZ 0.69893 51 3S 0.61396 52 3PX 0.35163 53 3PY 0.27041 54 3PZ 0.30134 55 4XX -0.01544 56 4YY -0.00421 57 4ZZ -0.00708 58 4XY 0.00423 59 4XZ 0.00474 60 4YZ 0.00499 61 5 C 1S 1.99193 62 2S 0.70792 63 2PX 0.65144 64 2PY 0.74600 65 2PZ 0.67402 66 3S 0.49220 67 3PX 0.30463 68 3PY 0.18885 69 3PZ 0.29265 70 4XX -0.01441 71 4YY -0.00103 72 4ZZ -0.01251 73 4XY 0.00859 74 4XZ 0.00466 75 4YZ 0.00937 76 6 C 1S 1.99193 77 2S 0.70791 78 2PX 0.65148 79 2PY 0.74594 80 2PZ 0.67406 81 3S 0.49220 82 3PX 0.30444 83 3PY 0.18911 84 3PZ 0.29260 85 4XX -0.01440 86 4YY -0.00104 87 4ZZ -0.01250 88 4XY 0.00858 89 4XZ 0.00465 90 4YZ 0.00937 91 7 H 1S 0.53402 92 2S 0.34633 93 3PX 0.00418 94 3PY 0.00376 95 3PZ 0.00506 96 8 H 1S 0.53402 97 2S 0.34634 98 3PX 0.00419 99 3PY 0.00375 100 3PZ 0.00506 101 9 H 1S 0.53350 102 2S 0.33782 103 3PX 0.00318 104 3PY 0.00369 105 3PZ 0.00606 106 10 H 1S 0.53699 107 2S 0.35114 108 3PX 0.00250 109 3PY 0.00781 110 3PZ 0.00237 111 11 H 1S 0.53393 112 2S 0.33576 113 3PX 0.00340 114 3PY 0.00295 115 3PZ 0.00668 116 12 H 1S 0.53393 117 2S 0.33577 118 3PX 0.00341 119 3PY 0.00294 120 3PZ 0.00668 121 13 H 1S 0.53700 122 2S 0.35115 123 3PX 0.00250 124 3PY 0.00781 125 3PZ 0.00237 126 14 H 1S 0.53671 127 2S 0.37454 128 3PX 0.00425 129 3PY 0.00334 130 3PZ 0.00539 131 15 H 1S 0.53671 132 2S 0.37454 133 3PX 0.00423 134 3PY 0.00335 135 3PZ 0.00539 136 16 H 1S 0.53350 137 2S 0.33783 138 3PX 0.00319 139 3PY 0.00368 140 3PZ 0.00607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001760 0.131145 -0.021404 -0.031799 -0.049410 0.538680 2 C 0.131145 4.953118 0.540868 -0.021377 -0.032328 -0.027036 3 C -0.021404 0.540868 4.953112 0.131094 -0.026994 -0.032370 4 C -0.031799 -0.021377 0.131094 5.001756 0.538718 -0.049426 5 C -0.049410 -0.032328 -0.026994 0.538718 4.770148 0.571063 6 C 0.538680 -0.027036 -0.032370 -0.049426 0.571063 4.770299 7 H 0.001292 -0.037419 0.385796 -0.013489 0.000448 0.001083 8 H -0.013493 0.385785 -0.037420 0.001289 0.001082 0.000453 9 H -0.015097 0.393896 -0.033413 0.001259 0.000532 -0.004226 10 H 0.373114 -0.008806 0.001769 0.000447 0.005874 -0.027357 11 H 0.384199 -0.021661 -0.009222 0.005247 -0.014364 -0.027448 12 H 0.005247 -0.009219 -0.021638 0.384190 -0.027453 -0.014359 13 H 0.000446 0.001766 -0.008789 0.373118 -0.027348 0.005874 14 H 0.006473 0.000032 0.000853 -0.058297 0.380940 -0.042399 15 H -0.058293 0.000854 0.000031 0.006473 -0.042393 0.380947 16 H 0.001257 -0.033415 0.393890 -0.015071 -0.004215 0.000534 7 8 9 10 11 12 1 C 0.001292 -0.013493 -0.015097 0.373114 0.384199 0.005247 2 C -0.037419 0.385785 0.393896 -0.008806 -0.021661 -0.009219 3 C 0.385796 -0.037420 -0.033413 0.001769 -0.009222 -0.021638 4 C -0.013489 0.001289 0.001259 0.000447 0.005247 0.384190 5 C 0.000448 0.001082 0.000532 0.005874 -0.014364 -0.027453 6 C 0.001083 0.000453 -0.004226 -0.027357 -0.027448 -0.014359 7 H 0.606806 -0.008979 0.004862 -0.000050 0.000929 -0.005163 8 H -0.008979 0.606827 -0.043094 0.000417 -0.005164 0.000930 9 H 0.004862 -0.043094 0.587636 -0.001885 0.001988 -0.000014 10 H -0.000050 0.000417 -0.001885 0.610046 -0.044874 -0.000079 11 H 0.000929 -0.005164 0.001988 -0.044874 0.602085 0.005862 12 H -0.005163 0.000930 -0.000014 -0.000079 0.005862 0.602099 13 H 0.000417 -0.000050 -0.000049 -0.000012 -0.000079 -0.044889 14 H -0.000095 0.000010 -0.000019 -0.000162 -0.000002 0.005238 15 H 0.000010 -0.000095 0.000915 -0.007573 0.005237 -0.000002 16 H -0.043098 0.004864 -0.009032 -0.000049 -0.000014 0.001986 13 14 15 16 1 C 0.000446 0.006473 -0.058293 0.001257 2 C 0.001766 0.000032 0.000854 -0.033415 3 C -0.008789 0.000853 0.000031 0.393890 4 C 0.373118 -0.058297 0.006473 -0.015071 5 C -0.027348 0.380940 -0.042393 -0.004215 6 C 0.005874 -0.042399 0.380947 0.000534 7 H 0.000417 -0.000095 0.000010 -0.043098 8 H -0.000050 0.000010 -0.000095 0.004864 9 H -0.000049 -0.000019 0.000915 -0.009032 10 H -0.000012 -0.000162 -0.007573 -0.000049 11 H -0.000079 -0.000002 0.005237 -0.000014 12 H -0.044889 0.005238 -0.000002 0.001986 13 H 0.610032 -0.007574 -0.000162 -0.001878 14 H -0.007574 0.646706 -0.008403 0.000915 15 H -0.000162 -0.008403 0.646688 -0.000020 16 H -0.001878 0.000915 -0.000020 0.587612 Mulliken charges: 1 1 C -0.254117 2 C -0.216201 3 C -0.216164 4 C -0.254133 5 C -0.044302 6 C -0.044312 7 H 0.106647 8 H 0.106637 9 H 0.115743 10 H 0.099181 11 H 0.117279 12 H 0.117262 13 H 0.099177 14 H 0.075783 15 H 0.075785 16 H 0.115733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037657 2 C 0.006179 3 C 0.006216 4 C -0.037693 5 C 0.031482 6 C 0.031473 Electronic spatial extent (au): = 579.6191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4803 Y= -0.0008 Z= 0.0747 Tot= 0.4861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0026 YY= -35.5432 ZZ= -37.0144 XY= -0.0091 XZ= -2.7164 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1493 YY= 2.3102 ZZ= 0.8390 XY= -0.0091 XZ= -2.7164 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0336 YYY= -0.0080 ZZZ= 0.4770 XYY= -1.4091 XXY= 0.0049 XXZ= -1.3345 XZZ= -0.9093 YZZ= -0.0005 YYZ= -1.1482 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.9509 YYYY= -308.7399 ZZZZ= -105.8242 XXXY= -0.0447 XXXZ= -15.7988 YYYX= -0.0353 YYYZ= -0.0268 ZZZX= -3.2274 ZZZY= -0.0045 XXYY= -114.4076 XXZZ= -76.9881 YYZZ= -71.5517 XXYZ= -0.0101 YYXZ= -4.5744 ZZXY= -0.0013 N-N= 2.292739843170D+02 E-N=-1.000795478823D+03 KE= 2.323167500197D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185924 15.886406 2 O -10.185906 15.883123 3 O -10.180167 15.878767 4 O -10.179564 15.890334 5 O -10.171778 15.876699 6 O -10.171285 15.886458 7 O -0.806964 1.427870 8 O -0.739887 1.541263 9 O -0.715276 1.502347 10 O -0.616119 1.380589 11 O -0.579245 1.309249 12 O -0.513641 1.308518 13 O -0.486332 0.924568 14 O -0.462975 0.953789 15 O -0.419202 1.222780 16 O -0.405197 1.248198 17 O -0.398625 1.137703 18 O -0.366135 1.130133 19 O -0.351698 1.128771 20 O -0.338621 1.095456 21 O -0.333163 1.172577 22 O -0.226840 1.161821 23 O -0.211277 1.210957 24 V 0.003752 1.409880 25 V 0.024789 1.408361 26 V 0.093549 0.949353 27 V 0.110782 0.887319 28 V 0.135418 1.488269 29 V 0.141276 0.877541 30 V 0.145432 1.212003 31 V 0.156073 1.002659 32 V 0.175091 1.051129 33 V 0.204747 0.991434 34 V 0.204840 1.214838 35 V 0.239062 1.038826 36 V 0.250542 1.183822 37 V 0.294150 1.370318 38 V 0.327101 1.286554 39 V 0.363850 1.470665 40 V 0.429670 1.406272 41 V 0.468193 1.527553 42 V 0.499703 1.582515 43 V 0.514954 1.630171 44 V 0.559084 1.869830 45 V 0.563972 1.947488 46 V 0.570578 1.748840 47 V 0.608818 1.806350 48 V 0.627915 2.439347 49 V 0.640589 2.086442 50 V 0.649365 2.146763 51 V 0.686398 2.291463 52 V 0.687678 1.999798 53 V 0.752741 2.492564 54 V 0.757805 2.724246 55 V 0.801261 2.418591 56 V 0.834288 2.588392 57 V 0.843564 2.641174 58 V 0.846085 2.384849 59 V 0.850305 2.872157 60 V 0.859202 2.743788 61 V 0.879773 2.434519 62 V 0.923160 2.679419 63 V 0.945199 2.529070 64 V 0.951530 2.484994 65 V 0.967453 2.508970 66 V 1.009100 2.201061 67 V 1.048487 2.160704 68 V 1.087273 2.407117 69 V 1.107548 2.179554 70 V 1.158331 2.400359 71 V 1.240272 2.214538 72 V 1.252298 2.461678 73 V 1.368439 2.469255 74 V 1.369786 2.449364 75 V 1.408760 2.498492 76 V 1.481750 2.539430 77 V 1.505407 2.549166 78 V 1.552447 2.627634 79 V 1.565716 2.609546 80 V 1.572997 2.604741 81 V 1.683358 2.709827 82 V 1.751076 2.854692 83 V 1.843306 3.082158 84 V 1.869050 2.986606 85 V 1.899341 2.935628 86 V 1.903190 3.147859 87 V 1.938667 3.099504 88 V 1.955301 3.119401 89 V 1.986293 3.208234 90 V 2.002934 3.189210 91 V 2.047009 3.158654 92 V 2.058906 3.209865 93 V 2.073460 3.196093 94 V 2.114359 3.222291 95 V 2.164953 3.153360 96 V 2.177212 3.296686 97 V 2.189068 3.264553 98 V 2.235310 3.117066 99 V 2.244874 3.363961 100 V 2.351890 3.443827 101 V 2.358654 3.367316 102 V 2.389518 3.498077 103 V 2.391908 3.471180 104 V 2.426438 3.403770 105 V 2.440636 3.503070 106 V 2.471236 3.409186 107 V 2.474585 3.689942 108 V 2.485931 3.415590 109 V 2.511140 3.772983 110 V 2.533002 3.639009 111 V 2.549372 3.531305 112 V 2.585733 3.734354 113 V 2.622388 3.922086 114 V 2.629544 3.737584 115 V 2.680520 3.799286 116 V 2.735168 3.861027 117 V 2.746229 3.934685 118 V 2.779137 3.736465 119 V 2.783696 3.902741 120 V 2.869972 3.943927 121 V 2.920056 4.515606 122 V 2.962380 4.158553 123 V 3.055565 4.385467 124 V 3.177259 4.772571 125 V 3.203937 4.744420 126 V 3.249211 4.889629 127 V 3.294213 4.965889 128 V 3.342485 5.145952 129 V 3.362738 5.062502 130 V 3.449919 5.228629 131 V 3.476181 5.159511 132 V 3.554314 5.244654 133 V 3.726189 5.384535 134 V 3.799269 5.609882 135 V 4.196730 10.106499 136 V 4.357114 10.213053 137 V 4.429904 10.218498 138 V 4.467399 9.996601 139 V 4.696330 10.142598 140 V 4.764115 10.228614 Total kinetic energy from orbitals= 2.323167500197D+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 0.021728025 -0.000736351 0.001701989 2 6 -0.008675440 -0.026862328 0.003505443 3 6 -0.008771393 0.026850549 0.003509133 4 6 0.021758078 0.000804115 0.001734652 5 6 -0.019672348 -0.023446969 -0.003464118 6 6 -0.019700931 0.023375414 -0.003415945 7 1 0.006952513 -0.001536113 -0.000959475 8 1 0.006924953 0.001550988 -0.000957584 9 1 0.006123170 0.002323220 -0.002077449 10 1 -0.003509302 -0.003914145 0.000303955 11 1 -0.005248740 -0.000112901 0.000713214 12 1 -0.005250222 0.000087433 0.000715233 13 1 -0.003524311 0.003910010 0.000290070 14 1 0.002377718 0.000036100 0.000240777 15 1 0.002362774 -0.000032050 0.000244133 16 1 0.006125456 -0.002296972 -0.002084029 ------------------------------------------------------------------- Cartesian Forces: Max 0.026862328 RMS 0.009986654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020838162 RMS 0.004551231 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04745 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06892 0.07034 0.07580 Eigenvalues --- 0.07952 0.08080 0.08448 0.08709 0.08852 Eigenvalues --- 0.09012 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19778 0.20032 0.20973 0.34852 0.34854 Eigenvalues --- 0.35330 0.35331 0.35594 0.35596 0.35660 Eigenvalues --- 0.35661 0.35763 0.35765 0.40875 0.45183 Eigenvalues --- 0.46872 0.49023 RFO step: Lambda=-9.06215594D-03 EMin= 9.22860949D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351977 RMS(Int)= 0.00121137 Iteration 2 RMS(Cart)= 0.00091127 RMS(Int)= 0.00081375 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00081375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99541 0.00287 0.00000 0.03335 0.03336 4.02877 R2 2.60754 0.01642 0.00000 0.03348 0.03346 2.64100 R3 2.04453 0.00347 0.00000 0.00945 0.00945 2.05399 R4 2.05142 -0.00092 0.00000 -0.00254 -0.00254 2.04888 R5 2.61125 0.02084 0.00000 0.04064 0.04068 2.65192 R6 2.04617 0.00191 0.00000 0.00522 0.00522 2.05140 R7 2.04721 -0.00035 0.00000 -0.00095 -0.00095 2.04627 R8 3.99650 0.00286 0.00000 0.03323 0.03325 4.02975 R9 2.04614 0.00191 0.00000 0.00523 0.00523 2.05138 R10 2.04718 -0.00034 0.00000 -0.00092 -0.00092 2.04626 R11 2.60741 0.01646 0.00000 0.03355 0.03353 2.64094 R12 2.05141 -0.00092 0.00000 -0.00254 -0.00254 2.04887 R13 2.04451 0.00347 0.00000 0.00948 0.00948 2.05399 R14 2.66672 -0.01643 0.00000 -0.03529 -0.03532 2.63140 R15 2.05916 -0.00143 0.00000 -0.00400 -0.00400 2.05516 R16 2.05913 -0.00142 0.00000 -0.00398 -0.00398 2.05514 A1 1.74421 0.00810 0.00000 0.05380 0.05366 1.79787 A2 1.78118 -0.00078 0.00000 0.02204 0.02252 1.80370 A3 1.52559 -0.00044 0.00000 0.02349 0.02450 1.55010 A4 2.11111 -0.00179 0.00000 -0.01295 -0.01524 2.09588 A5 2.12506 -0.00247 0.00000 -0.02971 -0.03184 2.09322 A6 1.97867 0.00137 0.00000 0.00253 0.00080 1.97947 A7 1.91793 -0.00364 0.00000 -0.00619 -0.00661 1.91132 A8 1.56442 0.00472 0.00000 0.04787 0.04833 1.61275 A9 1.57212 0.00474 0.00000 0.04714 0.04763 1.61975 A10 2.11007 -0.00117 0.00000 -0.01529 -0.01609 2.09398 A11 2.10561 -0.00186 0.00000 -0.01726 -0.01805 2.08756 A12 1.99325 0.00096 0.00000 -0.00212 -0.00472 1.98853 A13 1.91777 -0.00365 0.00000 -0.00625 -0.00666 1.91111 A14 2.11029 -0.00118 0.00000 -0.01530 -0.01611 2.09417 A15 2.10569 -0.00186 0.00000 -0.01723 -0.01802 2.08767 A16 1.56381 0.00473 0.00000 0.04807 0.04854 1.61235 A17 1.57206 0.00474 0.00000 0.04709 0.04757 1.61963 A18 1.99328 0.00097 0.00000 -0.00210 -0.00470 1.98858 A19 1.74387 0.00810 0.00000 0.05383 0.05369 1.79756 A20 1.52526 -0.00043 0.00000 0.02353 0.02455 1.54981 A21 1.78139 -0.00079 0.00000 0.02195 0.02244 1.80383 A22 2.12518 -0.00248 0.00000 -0.02971 -0.03185 2.09333 A23 2.11127 -0.00179 0.00000 -0.01299 -0.01528 2.09598 A24 1.97857 0.00138 0.00000 0.00264 0.00091 1.97948 A25 2.10677 -0.00112 0.00000 0.00390 0.00308 2.10985 A26 2.09691 -0.00055 0.00000 -0.01167 -0.01177 2.08514 A27 2.06549 0.00140 0.00000 0.00006 -0.00013 2.06537 A28 2.10662 -0.00110 0.00000 0.00395 0.00314 2.10976 A29 2.09697 -0.00056 0.00000 -0.01170 -0.01180 2.08517 A30 2.06555 0.00139 0.00000 0.00002 -0.00017 2.06538 D1 0.90869 -0.00168 0.00000 -0.03343 -0.03347 0.87521 D2 3.05443 -0.00177 0.00000 -0.03102 -0.03154 3.02290 D3 -1.23551 -0.00084 0.00000 -0.03351 -0.03308 -1.26859 D4 3.08772 -0.00081 0.00000 -0.01893 -0.01859 3.06913 D5 -1.04972 -0.00090 0.00000 -0.01652 -0.01665 -1.06637 D6 0.94353 0.00003 0.00000 -0.01901 -0.01820 0.92534 D7 -1.21713 0.00047 0.00000 -0.01038 -0.01069 -1.22781 D8 0.92862 0.00038 0.00000 -0.00798 -0.00875 0.91987 D9 2.92187 0.00131 0.00000 -0.01047 -0.01029 2.91157 D10 -1.04091 0.00111 0.00000 0.03681 0.03743 -1.00349 D11 1.91838 -0.00045 0.00000 -0.01281 -0.01224 1.90613 D12 -2.97176 -0.00291 0.00000 -0.02313 -0.02238 -2.99413 D13 -0.01247 -0.00447 0.00000 -0.07276 -0.07205 -0.08452 D14 0.58439 0.00517 0.00000 0.09252 0.09167 0.67605 D15 -2.73951 0.00361 0.00000 0.04289 0.04199 -2.69751 D16 0.00042 0.00000 0.00000 -0.00011 -0.00011 0.00031 D17 1.78059 0.00289 0.00000 0.04889 0.04858 1.82918 D18 -1.78790 -0.00256 0.00000 -0.04679 -0.04647 -1.83438 D19 -1.78053 -0.00289 0.00000 -0.04889 -0.04858 -1.82910 D20 -0.00035 0.00001 0.00000 0.00011 0.00011 -0.00024 D21 2.71434 -0.00545 0.00000 -0.09557 -0.09494 2.61939 D22 1.78888 0.00256 0.00000 0.04666 0.04635 1.83523 D23 -2.71413 0.00546 0.00000 0.09567 0.09504 -2.61909 D24 0.00056 0.00000 0.00000 -0.00002 -0.00002 0.00054 D25 -0.90932 0.00168 0.00000 0.03357 0.03362 -0.87570 D26 1.21654 -0.00047 0.00000 0.01049 0.01080 1.22734 D27 -3.08846 0.00082 0.00000 0.01914 0.01880 -3.06966 D28 -3.05500 0.00177 0.00000 0.03112 0.03164 -3.02336 D29 -0.92914 -0.00038 0.00000 0.00805 0.00882 -0.92032 D30 1.04904 0.00090 0.00000 0.01669 0.01683 1.06587 D31 1.23491 0.00084 0.00000 0.03364 0.03320 1.26811 D32 -2.92242 -0.00131 0.00000 0.01056 0.01038 -2.91204 D33 -0.94424 -0.00002 0.00000 0.01921 0.01839 -0.92585 D34 1.04070 -0.00110 0.00000 -0.03662 -0.03724 1.00346 D35 -1.91885 0.00046 0.00000 0.01300 0.01243 -1.90643 D36 -0.58402 -0.00517 0.00000 -0.09242 -0.09156 -0.67559 D37 2.73961 -0.00361 0.00000 -0.04280 -0.04190 2.69771 D38 2.97162 0.00291 0.00000 0.02323 0.02248 2.99410 D39 0.01207 0.00447 0.00000 0.07285 0.07214 0.08421 D40 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D41 -2.96244 0.00172 0.00000 0.04984 0.05019 -2.91225 D42 2.96282 -0.00173 0.00000 -0.05008 -0.05044 2.91239 D43 0.00032 0.00000 0.00000 -0.00012 -0.00012 0.00020 Item Value Threshold Converged? Maximum Force 0.020838 0.000450 NO RMS Force 0.004551 0.000300 NO Maximum Displacement 0.165723 0.001800 NO RMS Displacement 0.043589 0.001200 NO Predicted change in Energy=-4.944157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379132 -1.414076 0.492835 2 6 0 1.487911 -0.699467 -0.247852 3 6 0 1.485815 0.703869 -0.248250 4 6 0 -0.383717 1.413072 0.492848 5 6 0 -1.314219 0.694218 -0.262465 6 6 0 -1.312018 -0.698258 -0.262473 7 1 0 2.043303 1.247481 0.508120 8 1 0 2.047267 -1.240803 0.508785 9 1 0 1.382312 -1.234890 -1.183109 10 1 0 -0.298062 -2.492008 0.379285 11 1 0 -0.097007 -1.062270 1.478821 12 1 0 -0.100114 1.062092 1.478702 13 1 0 -0.306019 2.491252 0.379305 14 1 0 -1.902226 1.209499 -1.018428 15 1 0 -1.898235 -1.215392 -1.018552 16 1 0 1.378116 1.238545 -1.183690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131932 0.000000 3 C 2.917692 1.403338 0.000000 4 C 2.827152 2.917953 2.132451 0.000000 5 C 2.426884 3.129617 2.800086 1.397527 0.000000 6 C 1.397556 2.799968 3.129542 2.426925 1.392477 7 H 3.598932 2.161148 1.085542 2.432711 3.488961 8 H 2.432630 1.085552 2.161037 3.599027 3.954582 9 H 2.437946 1.082837 2.154870 3.597137 3.440977 10 H 1.086924 2.606953 3.713442 3.907670 3.405356 11 H 1.084220 2.371706 2.933828 2.679863 2.756616 12 H 2.679775 2.933582 2.371889 1.084217 2.154309 13 H 3.907662 3.713785 2.607534 1.086923 2.158163 14 H 3.389230 3.966229 3.511077 2.152038 1.087542 15 H 2.152078 3.510861 3.965946 3.389236 2.135264 16 H 3.596534 2.154934 1.082832 2.438298 2.897173 6 7 8 9 10 6 C 0.000000 7 H 3.954477 0.000000 8 H 3.489125 2.488288 0.000000 9 H 2.897406 3.075603 1.817886 0.000000 10 H 2.158125 4.413884 2.661363 2.616310 0.000000 11 H 2.154266 3.295168 2.360245 3.050255 1.814816 12 H 2.756671 2.360219 3.294740 3.815620 3.725525 13 H 3.405420 2.661367 4.413951 4.379011 4.983267 14 H 2.135263 4.230720 4.892327 4.097603 4.269438 15 H 1.087536 4.892054 4.230886 3.284730 2.478760 16 H 3.440446 1.817903 3.075614 2.473439 4.378298 11 12 13 14 15 11 H 0.000000 12 H 2.124364 0.000000 13 H 3.725606 1.814820 0.000000 14 H 3.828316 3.083018 2.478795 0.000000 15 H 3.082977 3.828375 4.269469 2.424894 0.000000 16 H 3.815587 3.050349 2.616971 3.284631 4.096774 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 0.378640 1.413730 0.487585 2 6 0 -1.494263 0.700858 -0.239864 3 6 0 -1.493491 -0.702480 -0.240227 4 6 0 0.380564 -1.413422 0.487665 5 6 0 1.306380 -0.695465 -0.274229 6 6 0 1.305491 0.697012 -0.274271 7 1 0 -2.046131 -1.245545 0.520082 8 1 0 -2.047748 1.242742 0.520688 9 1 0 -1.394771 1.236155 -1.175863 10 1 0 0.297784 2.491735 0.374573 11 1 0 0.103158 1.062217 1.475553 12 1 0 0.104264 -1.062146 1.475487 13 1 0 0.301050 -2.491531 0.374712 14 1 0 1.888546 -1.211321 -1.034311 15 1 0 1.886837 1.213572 -1.034491 16 1 0 -1.392908 -1.237283 -1.176387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4189541 3.6973145 2.3721923 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0719698765 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= 140 RedAO= T EigKep= 2.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000013 -0.002319 0.000470 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.563105936 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018409818 0.001443099 -0.003087264 2 6 -0.014504088 -0.015607970 0.005999061 3 6 -0.014568944 0.015578845 0.006005957 4 6 0.018423284 -0.001393939 -0.003088099 5 6 -0.006096978 -0.008555146 -0.001786283 6 6 -0.006101173 0.008542141 -0.001785966 7 1 0.003340597 -0.001825998 -0.000697447 8 1 0.003322384 0.001829370 -0.000696804 9 1 0.003110307 0.001188645 -0.001961956 10 1 -0.002186185 -0.000219308 0.000199764 11 1 -0.002164873 -0.000051795 0.001337593 12 1 -0.002169396 0.000042832 0.001336427 13 1 -0.002188584 0.000210451 0.000193747 14 1 0.000130798 0.000824528 -0.000004040 15 1 0.000126648 -0.000825393 -0.000001628 16 1 0.003116385 -0.001180364 -0.001963061 ------------------------------------------------------------------- Cartesian Forces: Max 0.018423284 RMS 0.006444009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009506630 RMS 0.002285346 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.99D-03 DEPred=-4.94D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7140D-01 Trust test= 1.21D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01385 0.02175 0.02293 0.02477 Eigenvalues --- 0.02885 0.03919 0.04756 0.04976 0.05241 Eigenvalues --- 0.05322 0.06350 0.07035 0.07215 0.07714 Eigenvalues --- 0.07974 0.08376 0.08502 0.08760 0.08929 Eigenvalues --- 0.10513 0.11375 0.11750 0.15500 0.15669 Eigenvalues --- 0.19818 0.20292 0.21774 0.34853 0.34897 Eigenvalues --- 0.35330 0.35343 0.35544 0.35595 0.35660 Eigenvalues --- 0.35673 0.35764 0.36048 0.39226 0.45259 Eigenvalues --- 0.45339 0.47008 RFO step: Lambda=-6.69856685D-03 EMin= 9.11055947D-03 Quartic linear search produced a step of 0.50796. Iteration 1 RMS(Cart)= 0.03078934 RMS(Int)= 0.00258665 Iteration 2 RMS(Cart)= 0.00168675 RMS(Int)= 0.00196659 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00196659 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00196659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02877 -0.00950 0.01694 -0.16961 -0.15276 3.87601 R2 2.64100 0.00628 0.01700 0.02524 0.04238 2.68338 R3 2.05399 0.00003 0.00480 0.00221 0.00701 2.06100 R4 2.04888 0.00064 -0.00129 0.00197 0.00068 2.04955 R5 2.65192 0.00883 0.02066 0.03505 0.05543 2.70736 R6 2.05140 0.00031 0.00265 0.00238 0.00504 2.05643 R7 2.04627 0.00080 -0.00048 0.00296 0.00248 2.04875 R8 4.02975 -0.00951 0.01689 -0.16983 -0.15304 3.87671 R9 2.05138 0.00032 0.00266 0.00239 0.00505 2.05642 R10 2.04626 0.00080 -0.00047 0.00296 0.00250 2.04875 R11 2.64094 0.00628 0.01703 0.02526 0.04244 2.68338 R12 2.04887 0.00063 -0.00129 0.00196 0.00067 2.04954 R13 2.05399 0.00003 0.00481 0.00221 0.00702 2.06101 R14 2.63140 -0.00513 -0.01794 -0.02483 -0.04248 2.58892 R15 2.05516 0.00032 -0.00203 0.00042 -0.00161 2.05354 R16 2.05514 0.00033 -0.00202 0.00044 -0.00159 2.05356 A1 1.79787 0.00144 0.02726 0.02647 0.05354 1.85141 A2 1.80370 0.00094 0.01144 0.02783 0.04020 1.84390 A3 1.55010 0.00077 0.01245 0.02467 0.03912 1.58922 A4 2.09588 -0.00112 -0.00774 -0.01746 -0.02961 2.06627 A5 2.09322 -0.00088 -0.01618 -0.02335 -0.04389 2.04932 A6 1.97947 0.00043 0.00041 0.00117 -0.00287 1.97660 A7 1.91132 -0.00042 -0.00336 0.00707 0.00305 1.91437 A8 1.61275 0.00204 0.02455 0.04328 0.06905 1.68180 A9 1.61975 0.00204 0.02419 0.04443 0.06982 1.68957 A10 2.09398 -0.00133 -0.00818 -0.02514 -0.03573 2.05825 A11 2.08756 -0.00110 -0.00917 -0.02113 -0.03312 2.05444 A12 1.98853 0.00078 -0.00240 0.00102 -0.00875 1.97977 A13 1.91111 -0.00043 -0.00338 0.00707 0.00303 1.91414 A14 2.09417 -0.00133 -0.00818 -0.02520 -0.03580 2.05837 A15 2.08767 -0.00110 -0.00915 -0.02112 -0.03311 2.05456 A16 1.61235 0.00205 0.02466 0.04348 0.06936 1.68172 A17 1.61963 0.00204 0.02416 0.04442 0.06978 1.68941 A18 1.98858 0.00078 -0.00239 0.00105 -0.00874 1.97984 A19 1.79756 0.00144 0.02727 0.02656 0.05365 1.85122 A20 1.54981 0.00077 0.01247 0.02473 0.03920 1.58901 A21 1.80383 0.00093 0.01140 0.02776 0.04009 1.84392 A22 2.09333 -0.00088 -0.01618 -0.02339 -0.04394 2.04939 A23 2.09598 -0.00112 -0.00776 -0.01750 -0.02967 2.06631 A24 1.97948 0.00044 0.00046 0.00125 -0.00274 1.97674 A25 2.10985 -0.00046 0.00157 -0.00569 -0.00558 2.10427 A26 2.08514 -0.00055 -0.00598 -0.00715 -0.01316 2.07198 A27 2.06537 0.00094 -0.00007 0.00808 0.00782 2.07319 A28 2.10976 -0.00045 0.00160 -0.00563 -0.00549 2.10427 A29 2.08517 -0.00056 -0.00599 -0.00717 -0.01319 2.07198 A30 2.06538 0.00094 -0.00009 0.00805 0.00777 2.07315 D1 0.87521 -0.00014 -0.01700 -0.01460 -0.03216 0.84305 D2 3.02290 -0.00080 -0.01602 -0.02073 -0.03812 2.98478 D3 -1.26859 0.00027 -0.01680 -0.01356 -0.02967 -1.29826 D4 3.06913 -0.00031 -0.00944 -0.00943 -0.01854 3.05059 D5 -1.06637 -0.00097 -0.00846 -0.01556 -0.02450 -1.09087 D6 0.92534 0.00010 -0.00924 -0.00839 -0.01606 0.90927 D7 -1.22781 0.00041 -0.00543 0.00023 -0.00584 -1.23366 D8 0.91987 -0.00025 -0.00444 -0.00590 -0.01180 0.90807 D9 2.91157 0.00082 -0.00523 0.00127 -0.00336 2.90821 D10 -1.00349 0.00037 0.01901 0.02849 0.04800 -0.95549 D11 1.90613 0.00016 -0.00622 0.00585 0.00034 1.90648 D12 -2.99413 -0.00130 -0.01137 -0.01728 -0.02692 -3.02106 D13 -0.08452 -0.00151 -0.03660 -0.03992 -0.07458 -0.15910 D14 0.67605 0.00190 0.04656 0.06698 0.11121 0.78726 D15 -2.69751 0.00169 0.02133 0.04434 0.06355 -2.63396 D16 0.00031 0.00000 -0.00005 -0.00009 -0.00015 0.00016 D17 1.82918 0.00161 0.02468 0.04676 0.07030 1.89947 D18 -1.83438 -0.00172 -0.02361 -0.05002 -0.07234 -1.90672 D19 -1.82910 -0.00160 -0.02468 -0.04671 -0.07025 -1.89935 D20 -0.00024 0.00000 0.00006 0.00014 0.00019 -0.00004 D21 2.61939 -0.00332 -0.04823 -0.09663 -0.14244 2.47695 D22 1.83523 0.00171 0.02354 0.04984 0.07211 1.90734 D23 -2.61909 0.00332 0.04828 0.09669 0.14255 -2.47654 D24 0.00054 0.00000 -0.00001 -0.00008 -0.00009 0.00045 D25 -0.87570 0.00014 0.01708 0.01474 0.03236 -0.84334 D26 1.22734 -0.00041 0.00548 -0.00013 0.00600 1.23334 D27 -3.06966 0.00031 0.00955 0.00961 0.01884 -3.05082 D28 -3.02336 0.00080 0.01607 0.02086 0.03829 -2.98507 D29 -0.92032 0.00025 0.00448 0.00599 0.01193 -0.90839 D30 1.06587 0.00097 0.00855 0.01573 0.02477 1.09063 D31 1.26811 -0.00027 0.01687 0.01368 0.02984 1.29795 D32 -2.91204 -0.00082 0.00527 -0.00119 0.00349 -2.90855 D33 -0.92585 -0.00010 0.00934 0.00855 0.01632 -0.90953 D34 1.00346 -0.00037 -0.01891 -0.02842 -0.04784 0.95562 D35 -1.90643 -0.00015 0.00631 -0.00568 -0.00008 -1.90651 D36 -0.67559 -0.00191 -0.04651 -0.06704 -0.11121 -0.78680 D37 2.69771 -0.00169 -0.02128 -0.04429 -0.06345 2.63426 D38 2.99410 0.00130 0.01142 0.01731 0.02699 3.02109 D39 0.08421 0.00152 0.03664 0.04005 0.07475 0.15896 D40 -0.00006 0.00000 -0.00006 -0.00001 -0.00008 -0.00014 D41 -2.91225 0.00040 0.02550 0.02432 0.05033 -2.86191 D42 2.91239 -0.00040 -0.02562 -0.02446 -0.05059 2.86180 D43 0.00020 0.00000 -0.00006 -0.00012 -0.00018 0.00002 Item Value Threshold Converged? Maximum Force 0.009507 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.094971 0.001800 NO RMS Displacement 0.030992 0.001200 NO Predicted change in Energy=-4.363816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344321 -1.407571 0.464036 2 6 0 1.458855 -0.714114 -0.224922 3 6 0 1.456740 0.718557 -0.225195 4 6 0 -0.348842 1.406625 0.463974 5 6 0 -1.342467 0.682908 -0.246870 6 6 0 -1.340315 -0.687086 -0.246775 7 1 0 2.070463 1.229419 0.514109 8 1 0 2.074155 -1.222766 0.514601 9 1 0 1.432410 -1.218474 -1.184245 10 1 0 -0.306383 -2.491373 0.348208 11 1 0 -0.110261 -1.076022 1.469819 12 1 0 -0.113518 1.075743 1.469676 13 1 0 -0.314283 2.490533 0.348048 14 1 0 -1.935212 1.205190 -0.993039 15 1 0 -1.931417 -1.211297 -0.992904 16 1 0 1.428373 1.222591 -1.184639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.051095 0.000000 3 C 2.870415 1.432672 0.000000 4 C 2.814200 2.870519 2.051468 0.000000 5 C 2.423176 3.130424 2.799518 1.419985 0.000000 6 C 1.419984 2.799386 3.130465 2.423181 1.369995 7 H 3.575948 2.167383 1.088213 2.426304 3.539188 8 H 2.426054 1.088217 2.167310 3.575916 3.985566 9 H 2.430917 1.084149 2.161587 3.575001 3.491972 10 H 1.090634 2.569668 3.706891 3.899948 3.391702 11 H 1.084578 2.337788 2.923881 2.689271 2.749397 12 H 2.689132 2.923629 2.337923 1.084572 2.147363 13 H 3.899945 3.707031 2.570026 1.090637 2.163007 14 H 3.388292 3.974094 3.511657 2.163338 1.086689 15 H 2.163347 3.511543 3.974081 3.388297 2.119302 16 H 3.574678 2.161669 1.084153 2.431108 2.974596 6 7 8 9 10 6 C 0.000000 7 H 3.985642 0.000000 8 H 3.539104 2.452187 0.000000 9 H 2.974765 3.046916 1.816022 0.000000 10 H 2.162978 4.418281 2.702594 2.644255 0.000000 11 H 2.147323 3.314211 2.388651 3.073139 1.816505 12 H 2.749327 2.388828 3.313793 3.833618 3.744223 13 H 3.391728 2.702776 4.418254 4.376710 4.981912 14 H 2.119321 4.279896 4.923715 4.153502 4.256360 15 H 1.086696 4.923741 4.279873 3.369272 2.465342 16 H 3.491717 1.816059 3.047002 2.441069 4.376360 11 12 13 14 15 11 H 0.000000 12 H 2.151768 0.000000 13 H 3.744370 1.816587 0.000000 14 H 3.821000 3.065989 2.465366 0.000000 15 H 3.065928 3.820944 4.256386 2.416490 0.000000 16 H 3.833688 3.073171 2.644552 3.369082 4.153163 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 0.334797 1.407142 0.460168 2 6 0 -1.467463 0.716034 -0.233533 3 6 0 -1.467245 -0.716638 -0.233724 4 6 0 0.335590 -1.407058 0.460271 5 6 0 1.332055 -0.684698 -0.247974 6 6 0 1.331718 0.685297 -0.247959 7 1 0 -2.083603 -1.226644 0.503978 8 1 0 -2.084048 1.225543 0.504327 9 1 0 -1.437804 1.220304 -1.192810 10 1 0 0.298602 2.490986 0.344182 11 1 0 0.097631 1.075961 1.465344 12 1 0 0.098037 -1.075806 1.465327 13 1 0 0.299902 -2.490926 0.344311 14 1 0 1.926084 -1.207808 -0.992540 15 1 0 1.925491 1.208682 -0.992546 16 1 0 -1.437000 -1.220765 -1.193061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4854004 3.7360591 2.3791573 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4944322210 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= 140 RedAO= T EigKep= 2.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000013 0.005291 0.000188 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.572419720 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0107 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 0.028968593 0.006171052 -0.005539037 2 6 -0.027932074 -0.019038288 0.009598847 3 6 -0.028008355 0.018960157 0.009603124 4 6 0.028980181 -0.006086825 -0.005562819 5 6 -0.000440872 -0.001610077 -0.006104624 6 6 -0.000457018 0.001615380 -0.006135483 7 1 0.001824041 -0.001244134 -0.001677253 8 1 0.001821181 0.001247094 -0.001678045 9 1 0.002992539 0.000361239 -0.001471876 10 1 -0.000166587 0.002103412 0.000765838 11 1 -0.002600773 -0.002093957 0.003422990 12 1 -0.002611816 0.002091739 0.003423921 13 1 -0.000158668 -0.002109421 0.000770786 14 1 -0.002608928 0.000940172 0.001025261 15 1 -0.002601941 -0.000947465 0.001027777 16 1 0.003000498 -0.000360077 -0.001469407 ------------------------------------------------------------------- Cartesian Forces: Max 0.028980181 RMS 0.009659357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025233965 RMS 0.004213146 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.31D-03 DEPred=-4.36D-03 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 8.4853D-01 1.4181D+00 Trust test= 2.13D+00 RLast= 4.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.11610 0.00929 0.00935 0.01629 0.02182 Eigenvalues --- 0.02483 0.02892 0.03825 0.04747 0.05076 Eigenvalues --- 0.05158 0.05596 0.06424 0.06810 0.07293 Eigenvalues --- 0.07482 0.08020 0.08341 0.08569 0.08652 Eigenvalues --- 0.09464 0.10994 0.11690 0.15279 0.15392 Eigenvalues --- 0.19713 0.19837 0.20488 0.34841 0.34853 Eigenvalues --- 0.35109 0.35290 0.35330 0.35595 0.35633 Eigenvalues --- 0.35660 0.35699 0.35764 0.37446 0.44803 Eigenvalues --- 0.45181 0.46805 RFO step: Lambda=-1.27405141D-01 EMin=-1.16100529D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.05524882 RMS(Int)= 0.05681055 Iteration 2 RMS(Cart)= 0.04239079 RMS(Int)= 0.02635414 Iteration 3 RMS(Cart)= 0.03629962 RMS(Int)= 0.00173309 Iteration 4 RMS(Cart)= 0.00032139 RMS(Int)= 0.00172270 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00172270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87601 -0.02523 0.00000 -0.57902 -0.57753 3.29848 R2 2.68338 0.00565 0.00000 0.04679 0.04486 2.72824 R3 2.06100 -0.00218 0.00000 -0.02309 -0.02309 2.03791 R4 2.04955 0.00197 0.00000 0.01928 0.01928 2.06884 R5 2.70736 0.00937 0.00000 0.08216 0.08614 2.79350 R6 2.05643 -0.00069 0.00000 -0.00906 -0.00906 2.04737 R7 2.04875 0.00106 0.00000 0.00322 0.00322 2.05196 R8 3.87671 -0.02523 0.00000 -0.57918 -0.57769 3.29902 R9 2.05642 -0.00070 0.00000 -0.00908 -0.00908 2.04734 R10 2.04875 0.00105 0.00000 0.00314 0.00314 2.05190 R11 2.68338 0.00564 0.00000 0.04667 0.04474 2.72812 R12 2.04954 0.00197 0.00000 0.01928 0.01928 2.06883 R13 2.06101 -0.00218 0.00000 -0.02313 -0.02313 2.03787 R14 2.58892 0.00121 0.00000 0.02944 0.02546 2.61437 R15 2.05354 0.00117 0.00000 0.00869 0.00869 2.06223 R16 2.05356 0.00117 0.00000 0.00860 0.00860 2.06216 A1 1.85141 -0.00309 0.00000 -0.06319 -0.06444 1.78697 A2 1.84390 0.00130 0.00000 -0.00223 -0.00005 1.84384 A3 1.58922 0.00344 0.00000 0.08330 0.08219 1.67141 A4 2.06627 0.00001 0.00000 0.01199 0.00976 2.07603 A5 2.04932 0.00036 0.00000 0.02160 0.02500 2.07432 A6 1.97660 -0.00123 0.00000 -0.04114 -0.04167 1.93493 A7 1.91437 0.00175 0.00000 0.03763 0.04035 1.95472 A8 1.68180 0.00060 0.00000 -0.00503 -0.00574 1.67607 A9 1.68957 0.00095 0.00000 0.01152 0.00978 1.69935 A10 2.05825 -0.00165 0.00000 -0.01754 -0.01966 2.03859 A11 2.05444 -0.00053 0.00000 0.00618 0.00641 2.06085 A12 1.97977 0.00011 0.00000 -0.01885 -0.01871 1.96106 A13 1.91414 0.00175 0.00000 0.03787 0.04058 1.95472 A14 2.05837 -0.00165 0.00000 -0.01747 -0.01958 2.03879 A15 2.05456 -0.00053 0.00000 0.00608 0.00631 2.06087 A16 1.68172 0.00059 0.00000 -0.00529 -0.00600 1.67572 A17 1.68941 0.00095 0.00000 0.01156 0.00983 1.69924 A18 1.97984 0.00011 0.00000 -0.01883 -0.01869 1.96115 A19 1.85122 -0.00309 0.00000 -0.06327 -0.06452 1.78669 A20 1.58901 0.00345 0.00000 0.08333 0.08223 1.67124 A21 1.84392 0.00131 0.00000 -0.00214 0.00003 1.84395 A22 2.04939 0.00036 0.00000 0.02166 0.02506 2.07445 A23 2.06631 0.00001 0.00000 0.01206 0.00984 2.07615 A24 1.97674 -0.00124 0.00000 -0.04130 -0.04183 1.93491 A25 2.10427 -0.00039 0.00000 -0.02354 -0.02618 2.07809 A26 2.07198 0.00047 0.00000 0.03476 0.03588 2.10786 A27 2.07319 0.00015 0.00000 -0.00203 -0.00161 2.07158 A28 2.10427 -0.00039 0.00000 -0.02375 -0.02638 2.07789 A29 2.07198 0.00047 0.00000 0.03480 0.03593 2.10791 A30 2.07315 0.00016 0.00000 -0.00187 -0.00145 2.07170 D1 0.84305 0.00154 0.00000 0.05004 0.05249 0.89554 D2 2.98478 0.00061 0.00000 0.04149 0.04218 3.02697 D3 -1.29826 0.00100 0.00000 0.02334 0.02369 -1.27457 D4 3.05059 0.00055 0.00000 0.02748 0.02971 3.08030 D5 -1.09087 -0.00037 0.00000 0.01893 0.01941 -1.07146 D6 0.90927 0.00002 0.00000 0.00078 0.00091 0.91019 D7 -1.23366 0.00054 0.00000 0.01035 0.01308 -1.22058 D8 0.90807 -0.00039 0.00000 0.00180 0.00277 0.91084 D9 2.90821 0.00001 0.00000 -0.01636 -0.01572 2.89249 D10 -0.95549 -0.00072 0.00000 -0.02426 -0.02013 -0.97561 D11 1.90648 0.00024 0.00000 0.01277 0.01481 1.92128 D12 -3.02106 -0.00004 0.00000 0.01983 0.02241 -2.99865 D13 -0.15910 0.00092 0.00000 0.05686 0.05735 -0.10175 D14 0.78726 0.00173 0.00000 0.04668 0.04862 0.83589 D15 -2.63396 0.00269 0.00000 0.08371 0.08356 -2.55040 D16 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D17 1.89947 0.00102 0.00000 0.00947 0.00865 1.90813 D18 -1.90672 -0.00210 0.00000 -0.04374 -0.04510 -1.95182 D19 -1.89935 -0.00102 0.00000 -0.00945 -0.00863 -1.90798 D20 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D21 2.47695 -0.00312 0.00000 -0.05326 -0.05380 2.42315 D22 1.90734 0.00210 0.00000 0.04373 0.04509 1.95243 D23 -2.47654 0.00312 0.00000 0.05313 0.05367 -2.42287 D24 0.00045 0.00000 0.00000 -0.00008 -0.00008 0.00037 D25 -0.84334 -0.00154 0.00000 -0.05005 -0.05249 -0.89583 D26 1.23334 -0.00054 0.00000 -0.01030 -0.01304 1.22031 D27 -3.05082 -0.00055 0.00000 -0.02759 -0.02981 -3.08063 D28 -2.98507 -0.00061 0.00000 -0.04153 -0.04222 -3.02729 D29 -0.90839 0.00039 0.00000 -0.00179 -0.00277 -0.91116 D30 1.09063 0.00037 0.00000 -0.01907 -0.01954 1.07109 D31 1.29795 -0.00100 0.00000 -0.02337 -0.02372 1.27424 D32 -2.90855 -0.00001 0.00000 0.01638 0.01574 -2.89281 D33 -0.90953 -0.00002 0.00000 -0.00090 -0.00104 -0.91057 D34 0.95562 0.00072 0.00000 0.02415 0.02001 0.97563 D35 -1.90651 -0.00024 0.00000 -0.01288 -0.01492 -1.92143 D36 -0.78680 -0.00174 0.00000 -0.04680 -0.04874 -0.83554 D37 2.63426 -0.00270 0.00000 -0.08382 -0.08367 2.55058 D38 3.02109 0.00004 0.00000 -0.01985 -0.02243 2.99866 D39 0.15896 -0.00092 0.00000 -0.05687 -0.05736 0.10160 D40 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00008 D41 -2.86191 -0.00101 0.00000 -0.04278 -0.04018 -2.90209 D42 2.86180 0.00101 0.00000 0.04289 0.04029 2.90209 D43 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.025234 0.000450 NO RMS Force 0.004213 0.000300 NO Maximum Displacement 0.381079 0.001800 NO RMS Displacement 0.122494 0.001200 NO Predicted change in Energy=-7.822735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225564 -1.393250 0.459112 2 6 0 1.257646 -0.737254 -0.186223 3 6 0 1.255333 0.741001 -0.186490 4 6 0 -0.230019 1.392692 0.459060 5 6 0 -1.233674 0.689809 -0.304343 6 6 0 -1.231573 -0.693657 -0.304336 7 1 0 1.911808 1.230881 0.522611 8 1 0 1.915791 -1.224637 0.523078 9 1 0 1.230980 -1.248555 -1.143791 10 1 0 -0.140486 -2.463122 0.353686 11 1 0 -0.040033 -1.087446 1.493815 12 1 0 -0.043268 1.087512 1.493722 13 1 0 -0.148272 2.462801 0.353592 14 1 0 -1.837610 1.212830 -1.047726 15 1 0 -1.833797 -1.218610 -1.047691 16 1 0 1.226714 1.251869 -1.144192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.745479 0.000000 3 C 2.676730 1.478257 0.000000 4 C 2.785946 2.676978 1.745768 0.000000 5 C 2.436859 2.873523 2.492321 1.443659 0.000000 6 C 1.443724 2.492401 2.873471 2.436953 1.383467 7 H 3.385034 2.191787 1.083405 2.148871 3.297070 8 H 2.148935 1.083424 2.191672 3.385116 3.777415 9 H 2.170657 1.085852 2.208019 3.417577 3.245989 10 H 1.078415 2.285802 3.536453 3.858293 3.401328 11 H 1.094782 2.151542 2.800824 2.694049 2.795852 12 H 2.694036 2.800780 2.151638 1.094777 2.192777 13 H 3.858268 3.536715 2.286130 1.078396 2.180476 14 H 3.414807 3.758407 3.245095 2.210679 1.091287 15 H 2.210740 3.245127 3.758253 3.414865 2.134193 16 H 3.417067 2.208002 1.085817 2.170788 2.659843 6 7 8 9 10 6 C 0.000000 7 H 3.777372 0.000000 8 H 3.297341 2.455522 0.000000 9 H 2.660219 3.063989 1.802219 0.000000 10 H 2.180475 4.229197 2.406411 2.366121 0.000000 11 H 2.192758 3.182383 2.187784 2.932302 1.789544 12 H 2.796005 2.187678 3.182153 3.746651 3.730433 13 H 3.401417 2.406267 4.229217 4.233043 4.925928 14 H 2.134151 4.065024 4.743068 3.934957 4.284484 15 H 1.091250 4.742934 4.065313 3.066430 2.525860 16 H 3.245552 1.802228 3.063936 2.500428 4.232497 11 12 13 14 15 11 H 0.000000 12 H 2.174961 0.000000 13 H 3.730426 1.789509 0.000000 14 H 3.870657 3.113571 2.525862 0.000000 15 H 3.113527 3.870785 4.284551 2.431443 0.000000 16 H 3.746482 2.932313 2.366495 3.066090 3.934376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392761 0.187432 0.475731 2 6 0 -0.740169 -1.241818 -0.284577 3 6 0 0.738087 -1.242937 -0.284806 4 6 0 1.393184 0.185384 0.475755 5 6 0 0.692708 1.247727 -0.206088 6 6 0 -0.690759 1.248858 -0.206111 7 1 0 1.226375 -1.954405 0.370292 8 1 0 -1.229146 -1.952690 0.370686 9 1 0 -1.251325 -1.138562 -1.237013 10 1 0 -2.462819 0.113423 0.364032 11 1 0 -1.087479 -0.079796 1.492559 12 1 0 1.087481 -0.081633 1.492507 13 1 0 2.463108 0.109711 0.364066 14 1 0 1.217199 1.907162 -0.899604 15 1 0 -1.214244 1.909025 -0.899629 16 1 0 1.249103 -1.140106 -1.237323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511556 4.4714005 2.6895292 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8057955514 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= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707060 -0.023908 0.023899 -0.706345 Ang= -90.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.604188350 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049058241 0.026412485 -0.005726220 2 6 -0.037211678 -0.036626979 0.015996599 3 6 -0.037345546 0.036542016 0.016010835 4 6 0.049182443 -0.026302255 -0.005725501 5 6 -0.021541412 -0.037501798 -0.007164501 6 6 -0.021574597 0.037440950 -0.007122449 7 1 0.016908789 -0.003667392 -0.005207744 8 1 0.016870331 0.003711972 -0.005204582 9 1 0.013863394 0.006167906 -0.005615783 10 1 -0.004809472 -0.007732775 -0.000116250 11 1 -0.015719908 -0.004121393 0.002968277 12 1 -0.015738383 0.004065677 0.002971522 13 1 -0.004827297 0.007725021 -0.000131731 14 1 -0.000494438 0.000713797 0.004856116 15 1 -0.000505345 -0.000719109 0.004842096 16 1 0.013884877 -0.006108124 -0.005630685 ------------------------------------------------------------------- Cartesian Forces: Max 0.049182443 RMS 0.019378289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036642462 RMS 0.007783140 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.18D-02 DEPred=-7.82D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 8.78D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.01056 0.01344 0.02179 0.02251 Eigenvalues --- 0.02468 0.03890 0.04644 0.05103 0.05203 Eigenvalues --- 0.05723 0.06165 0.06267 0.07296 0.07424 Eigenvalues --- 0.07869 0.08325 0.08494 0.08723 0.08809 Eigenvalues --- 0.10763 0.11563 0.12918 0.15402 0.15575 Eigenvalues --- 0.19647 0.19981 0.25072 0.34853 0.34887 Eigenvalues --- 0.35284 0.35330 0.35595 0.35598 0.35660 Eigenvalues --- 0.35688 0.35764 0.36227 0.42774 0.44618 Eigenvalues --- 0.44766 0.56532 RFO step: Lambda=-3.26383798D-02 EMin= 1.53184061D-03 Quartic linear search produced a step of 0.31355. Iteration 1 RMS(Cart)= 0.03412201 RMS(Int)= 0.04649523 Iteration 2 RMS(Cart)= 0.04206911 RMS(Int)= 0.01598595 Iteration 3 RMS(Cart)= 0.02161249 RMS(Int)= 0.00257923 Iteration 4 RMS(Cart)= 0.00012170 RMS(Int)= 0.00257791 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00257791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29848 -0.01293 -0.18108 -0.33057 -0.51104 2.78744 R2 2.72824 0.01661 0.01407 0.07370 0.08706 2.81530 R3 2.03791 0.00730 -0.00724 0.00115 -0.00609 2.03182 R4 2.06884 -0.00101 0.00605 0.01008 0.01612 2.08496 R5 2.79350 0.01211 0.02701 0.10489 0.13346 2.92696 R6 2.04737 0.00517 -0.00284 0.00514 0.00230 2.04967 R7 2.05196 0.00171 0.00101 0.00790 0.00891 2.06087 R8 3.29902 -0.01295 -0.18113 -0.33081 -0.51133 2.78769 R9 2.04734 0.00518 -0.00285 0.00515 0.00230 2.04964 R10 2.05190 0.00173 0.00099 0.00789 0.00888 2.06077 R11 2.72812 0.01663 0.01403 0.07368 0.08700 2.81512 R12 2.06883 -0.00101 0.00605 0.01006 0.01611 2.08494 R13 2.03787 0.00731 -0.00725 0.00114 -0.00611 2.03176 R14 2.61437 -0.03664 0.00798 -0.05958 -0.05316 2.56122 R15 2.06223 -0.00269 0.00272 0.00167 0.00440 2.06663 R16 2.06216 -0.00267 0.00270 0.00168 0.00438 2.06654 A1 1.78697 0.01478 -0.02021 0.04032 0.02026 1.80723 A2 1.84384 -0.00239 -0.00002 0.04574 0.04681 1.89065 A3 1.67141 0.00517 0.02577 0.07275 0.09857 1.76998 A4 2.07603 -0.00591 0.00306 -0.03968 -0.03973 2.03630 A5 2.07432 -0.00721 0.00784 -0.05141 -0.04673 2.02759 A6 1.93493 0.00139 -0.01307 -0.01067 -0.03061 1.90432 A7 1.95472 -0.00737 0.01265 0.00717 0.02192 1.97664 A8 1.67607 0.01207 -0.00180 0.08611 0.08538 1.76145 A9 1.69935 0.01115 0.00307 0.08354 0.08692 1.78627 A10 2.03859 -0.00493 -0.00616 -0.05967 -0.07049 1.96811 A11 2.06085 -0.00444 0.00201 -0.04934 -0.05199 2.00886 A12 1.96106 -0.00039 -0.00587 -0.00563 -0.02178 1.93928 A13 1.95472 -0.00740 0.01272 0.00716 0.02198 1.97670 A14 2.03879 -0.00493 -0.00614 -0.05976 -0.07058 1.96822 A15 2.06087 -0.00443 0.00198 -0.04935 -0.05204 2.00883 A16 1.67572 0.01210 -0.00188 0.08637 0.08557 1.76129 A17 1.69924 0.01116 0.00308 0.08352 0.08691 1.78615 A18 1.96115 -0.00039 -0.00586 -0.00560 -0.02177 1.93938 A19 1.78669 0.01480 -0.02023 0.04043 0.02035 1.80704 A20 1.67124 0.00517 0.02578 0.07283 0.09866 1.76990 A21 1.84395 -0.00241 0.00001 0.04563 0.04673 1.89068 A22 2.07445 -0.00721 0.00786 -0.05148 -0.04679 2.02767 A23 2.07615 -0.00591 0.00309 -0.03971 -0.03974 2.03641 A24 1.93491 0.00140 -0.01312 -0.01057 -0.03057 1.90434 A25 2.07809 -0.00468 -0.00821 -0.02332 -0.03382 2.04427 A26 2.10786 0.00085 0.01125 -0.00059 0.01164 2.11949 A27 2.07158 0.00372 -0.00050 0.01701 0.01721 2.08879 A28 2.07789 -0.00465 -0.00827 -0.02323 -0.03380 2.04409 A29 2.10791 0.00084 0.01127 -0.00062 0.01163 2.11954 A30 2.07170 0.00370 -0.00045 0.01697 0.01722 2.08891 D1 0.89554 -0.00002 0.01646 -0.00349 0.01417 0.90972 D2 3.02697 -0.00188 0.01323 -0.02219 -0.00911 3.01785 D3 -1.27457 0.00189 0.00743 0.00249 0.01103 -1.26354 D4 3.08030 -0.00051 0.00932 -0.00728 0.00210 3.08240 D5 -1.07146 -0.00237 0.00608 -0.02598 -0.02119 -1.09265 D6 0.91019 0.00140 0.00029 -0.00130 -0.00105 0.90914 D7 -1.22058 0.00222 0.00410 0.01743 0.02259 -1.19799 D8 0.91084 0.00036 0.00087 -0.00127 -0.00070 0.91014 D9 2.89249 0.00413 -0.00493 0.02341 0.01944 2.91194 D10 -0.97561 -0.00055 -0.00631 0.02760 0.02314 -0.95247 D11 1.92128 -0.00054 0.00464 -0.00228 0.00345 1.92474 D12 -2.99865 -0.00519 0.00703 -0.03844 -0.02866 -3.02731 D13 -0.10175 -0.00518 0.01798 -0.06832 -0.04835 -0.15010 D14 0.83589 0.01222 0.01525 0.12119 0.13488 0.97077 D15 -2.55040 0.01222 0.02620 0.09131 0.11520 -2.43520 D16 0.00023 -0.00001 0.00002 -0.00010 -0.00008 0.00015 D17 1.90813 0.00740 0.00271 0.07857 0.07861 1.98674 D18 -1.95182 -0.00626 -0.01414 -0.08244 -0.09472 -2.04655 D19 -1.90798 -0.00740 -0.00271 -0.07849 -0.07854 -1.98652 D20 -0.00009 0.00001 -0.00002 0.00018 0.00016 0.00007 D21 2.42315 -0.01365 -0.01687 -0.16083 -0.17318 2.24996 D22 1.95243 0.00625 0.01414 0.08227 0.09456 2.04698 D23 -2.42287 0.01366 0.01683 0.16094 0.17325 -2.24962 D24 0.00037 0.00000 -0.00003 -0.00007 -0.00009 0.00028 D25 -0.89583 0.00002 -0.01646 0.00360 -0.01407 -0.90990 D26 1.22031 -0.00222 -0.00409 -0.01738 -0.02252 1.19779 D27 -3.08063 0.00051 -0.00935 0.00744 -0.00197 -3.08261 D28 -3.02729 0.00189 -0.01324 0.02229 0.00919 -3.01810 D29 -0.91116 -0.00036 -0.00087 0.00131 0.00074 -0.91041 D30 1.07109 0.00238 -0.00613 0.02612 0.02129 1.09238 D31 1.27424 -0.00188 -0.00744 -0.00241 -0.01096 1.26328 D32 -2.89281 -0.00412 0.00494 -0.02339 -0.01941 -2.91222 D33 -0.91057 -0.00139 -0.00033 0.00143 0.00113 -0.90943 D34 0.97563 0.00056 0.00628 -0.02754 -0.02312 0.95252 D35 -1.92143 0.00056 -0.00468 0.00246 -0.00331 -1.92474 D36 -0.83554 -0.01222 -0.01528 -0.12128 -0.13501 -0.97055 D37 2.55058 -0.01222 -0.02624 -0.09129 -0.11520 2.43538 D38 2.99866 0.00519 -0.00703 0.03844 0.02865 3.02731 D39 0.10160 0.00519 -0.01799 0.06844 0.04846 0.15006 D40 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00007 D41 -2.90209 0.00038 -0.01260 0.03158 0.01996 -2.88213 D42 2.90209 -0.00037 0.01263 -0.03171 -0.02005 2.88204 D43 0.00008 0.00000 0.00002 -0.00012 -0.00010 -0.00002 Item Value Threshold Converged? Maximum Force 0.036642 0.000450 NO RMS Force 0.007783 0.000300 NO Maximum Displacement 0.268476 0.001800 NO RMS Displacement 0.068738 0.001200 NO Predicted change in Energy=-3.670633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115541 -1.356973 0.429746 2 6 0 1.115730 -0.772743 -0.134536 3 6 0 1.113261 0.776134 -0.134725 4 6 0 -0.119859 1.356713 0.429640 5 6 0 -1.205316 0.675780 -0.330172 6 6 0 -1.203274 -0.679556 -0.330138 7 1 0 1.860852 1.197202 0.528761 8 1 0 1.864663 -1.191161 0.529143 9 1 0 1.162509 -1.235396 -1.120993 10 1 0 -0.055663 -2.426468 0.336825 11 1 0 -0.020421 -1.080964 1.493735 12 1 0 -0.023746 1.081066 1.493621 13 1 0 -0.063273 2.426347 0.336631 14 1 0 -1.818982 1.216325 -1.056267 15 1 0 -1.815252 -1.222081 -1.056112 16 1 0 1.158287 1.238640 -1.121277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475048 0.000000 3 C 2.525615 1.548879 0.000000 4 C 2.713690 2.525779 1.475183 0.000000 5 C 2.428408 2.742945 2.328963 1.489698 0.000000 6 C 1.489792 2.329103 2.742910 2.428465 1.355338 7 H 3.231059 2.208134 1.084622 1.989594 3.226613 8 H 1.989618 1.084640 2.208071 3.231082 3.694409 9 H 2.013203 1.090565 2.240849 3.281457 3.143976 10 H 1.075192 2.080660 3.441715 3.784864 3.374985 11 H 1.103314 2.009255 2.717707 2.661664 2.795847 12 H 2.661634 2.717704 2.009299 1.103302 2.210562 13 H 3.784827 3.441835 2.080772 1.075160 2.193940 14 H 3.425173 3.663129 3.105005 2.261559 1.093613 15 H 2.261634 3.105134 3.663060 3.425200 2.121530 16 H 3.281085 2.240788 1.090515 2.013192 2.555245 6 7 8 9 10 6 C 0.000000 7 H 3.694428 0.000000 8 H 3.226815 2.388366 0.000000 9 H 2.555648 3.021077 1.793858 0.000000 10 H 2.193980 4.103760 2.291423 2.242282 0.000000 11 H 2.210606 3.108119 2.120406 2.874017 1.774841 12 H 2.795921 2.120414 3.107945 3.689093 3.693506 13 H 3.375028 2.291281 4.103701 4.127417 4.852821 14 H 2.121491 4.006727 4.677473 3.860623 4.280179 15 H 1.093567 4.677445 4.006964 2.978497 2.546954 16 H 3.143620 1.793862 3.021057 2.474040 4.127075 11 12 13 14 15 11 H 0.000000 12 H 2.162033 0.000000 13 H 3.693502 1.774815 0.000000 14 H 3.874902 3.121393 2.546926 0.000000 15 H 3.121386 3.874935 4.280209 2.438409 0.000000 16 H 3.688930 2.873974 2.242399 2.978062 3.860224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356800 0.046431 0.442953 2 6 0 -0.774711 -1.086678 -0.300688 3 6 0 0.774168 -1.086941 -0.300801 4 6 0 1.356890 0.045929 0.442977 5 6 0 0.677939 1.234765 -0.144302 6 6 0 -0.677399 1.235131 -0.144316 7 1 0 1.193860 -1.926790 0.242262 8 1 0 -1.194506 -1.926402 0.242525 9 1 0 -1.237372 -0.983327 -1.282827 10 1 0 -2.426392 0.003139 0.342270 11 1 0 -1.081041 -0.208559 1.480372 12 1 0 1.080992 -0.209068 1.480345 13 1 0 2.426429 0.002132 0.342291 14 1 0 1.219625 1.949967 -0.769643 15 1 0 -1.218783 1.950557 -0.769582 16 1 0 1.236668 -0.983475 -1.282948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1159903 4.6204408 2.8885177 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.0758593079 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= 140 RedAO= T EigKep= 1.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.033536 0.000026 -0.000280 Ang= -3.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.616490810 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0081 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 -0.022818406 0.010252701 0.019073694 2 6 0.029831784 0.003063101 -0.012090510 3 6 0.029779564 -0.002931303 -0.012048977 4 6 -0.022683420 -0.010394225 0.019059151 5 6 -0.017691490 -0.015251649 -0.003445923 6 6 -0.017641046 0.015202065 -0.003392824 7 1 0.021572905 -0.003466259 -0.007254285 8 1 0.021540566 0.003530029 -0.007252438 9 1 0.016509615 0.008696548 -0.006623570 10 1 -0.007328791 -0.012275487 0.001249091 11 1 -0.019522924 -0.006721973 0.001795459 12 1 -0.019546547 0.006659721 0.001803713 13 1 -0.007363902 0.012270426 0.001238004 14 1 -0.000588313 0.000753538 0.007279768 15 1 -0.000597647 -0.000761660 0.007259410 16 1 0.016548054 -0.008625573 -0.006649763 ------------------------------------------------------------------- Cartesian Forces: Max 0.029831784 RMS 0.013225201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070851768 RMS 0.013423095 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-02 DEPred=-3.67D-02 R= 3.35D-01 Trust test= 3.35D-01 RLast= 8.99D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.01283 0.01914 0.02184 0.02314 Eigenvalues --- 0.02460 0.03824 0.04405 0.04846 0.05551 Eigenvalues --- 0.05934 0.06015 0.06282 0.06899 0.07505 Eigenvalues --- 0.07944 0.08249 0.08638 0.08779 0.09097 Eigenvalues --- 0.11129 0.12219 0.14967 0.15244 0.17819 Eigenvalues --- 0.19442 0.19826 0.20529 0.33195 0.34853 Eigenvalues --- 0.34906 0.35330 0.35337 0.35595 0.35660 Eigenvalues --- 0.35670 0.35764 0.35774 0.36953 0.44029 Eigenvalues --- 0.44598 0.46604 RFO step: Lambda=-6.72214358D-02 EMin= 1.15063402D-02 Quartic linear search produced a step of -0.30194. Iteration 1 RMS(Cart)= 0.12738586 RMS(Int)= 0.00737334 Iteration 2 RMS(Cart)= 0.00730344 RMS(Int)= 0.00472568 Iteration 3 RMS(Cart)= 0.00005166 RMS(Int)= 0.00472555 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00472555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78744 0.07085 0.15430 0.07709 0.23226 3.01969 R2 2.81530 0.01045 -0.02629 0.11114 0.08368 2.89898 R3 2.03182 0.01169 0.00184 0.03792 0.03976 2.07157 R4 2.08496 -0.00163 -0.00487 0.00099 -0.00388 2.08108 R5 2.92696 -0.00458 -0.04030 0.11330 0.07565 3.00261 R6 2.04967 0.00907 -0.00069 0.03058 0.02988 2.07956 R7 2.06087 0.00301 -0.00269 0.01894 0.01626 2.07713 R8 2.78769 0.07078 0.15439 0.07674 0.23200 3.01969 R9 2.04964 0.00909 -0.00069 0.03063 0.02994 2.07958 R10 2.06077 0.00304 -0.00268 0.01904 0.01636 2.07713 R11 2.81512 0.01049 -0.02627 0.11123 0.08379 2.89891 R12 2.08494 -0.00163 -0.00486 0.00096 -0.00391 2.08103 R13 2.03176 0.01171 0.00185 0.03795 0.03979 2.07155 R14 2.56122 -0.01641 0.01605 -0.16912 -0.15572 2.40550 R15 2.06663 -0.00413 -0.00133 -0.00921 -0.01053 2.05610 R16 2.06654 -0.00411 -0.00132 -0.00907 -0.01039 2.05615 A1 1.80723 0.01974 -0.00612 0.14479 0.13834 1.94556 A2 1.89065 -0.00278 -0.01413 0.04588 0.03692 1.92757 A3 1.76998 0.00820 -0.02976 0.07845 0.05237 1.82235 A4 2.03630 -0.00789 0.01200 -0.09197 -0.08898 1.94732 A5 2.02759 -0.01311 0.01411 -0.12385 -0.11488 1.91272 A6 1.90432 0.00037 0.00924 -0.00138 -0.00044 1.90388 A7 1.97664 -0.01340 -0.00662 -0.07137 -0.07445 1.90218 A8 1.76145 0.01631 -0.02578 0.17531 0.14491 1.90636 A9 1.78627 0.01579 -0.02624 0.15623 0.12387 1.91014 A10 1.96811 -0.00347 0.02128 -0.08335 -0.06069 1.90742 A11 2.00886 -0.00706 0.01570 -0.10148 -0.08116 1.92771 A12 1.93928 -0.00396 0.00658 -0.02030 -0.02941 1.90987 A13 1.97670 -0.01342 -0.00664 -0.07167 -0.07475 1.90195 A14 1.96822 -0.00347 0.02131 -0.08361 -0.06089 1.90733 A15 2.00883 -0.00705 0.01571 -0.10136 -0.08101 1.92782 A16 1.76129 0.01634 -0.02584 0.17585 0.14538 1.90667 A17 1.78615 0.01580 -0.02624 0.15626 0.12387 1.91003 A18 1.93938 -0.00397 0.00657 -0.02033 -0.02949 1.90989 A19 1.80704 0.01976 -0.00614 0.14515 0.13868 1.94572 A20 1.76990 0.00820 -0.02979 0.07849 0.05241 1.82231 A21 1.89068 -0.00280 -0.01411 0.04560 0.03667 1.92734 A22 2.02767 -0.01311 0.01413 -0.12404 -0.11507 1.91260 A23 2.03641 -0.00789 0.01200 -0.09205 -0.08905 1.94736 A24 1.90434 0.00038 0.00923 -0.00118 -0.00026 1.90408 A25 2.04427 -0.00211 0.01021 -0.02506 -0.01600 2.02827 A26 2.11949 -0.00083 -0.00351 -0.02044 -0.02329 2.09621 A27 2.08879 0.00338 -0.00520 0.04629 0.04107 2.12985 A28 2.04409 -0.00208 0.01021 -0.02466 -0.01561 2.02848 A29 2.11954 -0.00084 -0.00351 -0.02054 -0.02339 2.09615 A30 2.08891 0.00335 -0.00520 0.04602 0.04079 2.12970 D1 0.90972 -0.00323 -0.00428 -0.02897 -0.03010 0.87962 D2 3.01785 -0.00377 0.00275 -0.05461 -0.05542 2.96243 D3 -1.26354 0.00231 -0.00333 0.03036 0.03335 -1.23019 D4 3.08240 -0.00275 -0.00063 -0.03101 -0.02756 3.05483 D5 -1.09265 -0.00328 0.00640 -0.05665 -0.05289 -1.14554 D6 0.90914 0.00280 0.00032 0.02832 0.03588 0.94502 D7 -1.19799 0.00038 -0.00682 0.02057 0.01400 -1.18399 D8 0.91014 -0.00015 0.00021 -0.00507 -0.01132 0.89882 D9 2.91194 0.00593 -0.00587 0.07990 0.07745 2.98939 D10 -0.95247 -0.00305 -0.00699 0.00642 0.00458 -0.94789 D11 1.92474 -0.00070 -0.00104 0.01689 0.01841 1.94315 D12 -3.02731 -0.00918 0.00865 -0.10235 -0.08468 -3.11199 D13 -0.15010 -0.00683 0.01460 -0.09188 -0.07085 -0.22095 D14 0.97077 0.01311 -0.04073 0.13479 0.08988 1.06066 D15 -2.43520 0.01546 -0.03478 0.14527 0.10371 -2.33149 D16 0.00015 0.00000 0.00002 -0.00013 -0.00010 0.00005 D17 1.98674 0.00971 -0.02374 0.12142 0.09565 2.08239 D18 -2.04655 -0.00571 0.02860 -0.07942 -0.05220 -2.09875 D19 -1.98652 -0.00971 0.02371 -0.12135 -0.09559 -2.08211 D20 0.00007 0.00000 -0.00005 0.00020 0.00016 0.00023 D21 2.24996 -0.01542 0.05229 -0.20064 -0.14769 2.10228 D22 2.04698 0.00571 -0.02855 0.07925 0.05208 2.09907 D23 -2.24962 0.01543 -0.05231 0.20080 0.14784 -2.10178 D24 0.00028 0.00000 0.00003 -0.00004 -0.00001 0.00027 D25 -0.90990 0.00323 0.00425 0.02897 0.03006 -0.87984 D26 1.19779 -0.00038 0.00680 -0.02065 -0.01410 1.18369 D27 -3.08261 0.00275 0.00060 0.03106 0.02757 -3.05504 D28 -3.01810 0.00377 -0.00278 0.05471 0.05551 -2.96258 D29 -0.91041 0.00015 -0.00022 0.00508 0.01135 -0.89906 D30 1.09238 0.00328 -0.00643 0.05679 0.05302 1.14540 D31 1.26328 -0.00231 0.00331 -0.03035 -0.03338 1.22990 D32 -2.91222 -0.00592 0.00586 -0.07997 -0.07754 -2.98976 D33 -0.90943 -0.00280 -0.00034 -0.02826 -0.03587 -0.94530 D34 0.95252 0.00307 0.00698 -0.00631 -0.00448 0.94803 D35 -1.92474 0.00072 0.00100 -0.01669 -0.01826 -1.94299 D36 -0.97055 -0.01312 0.04076 -0.13491 -0.08994 -1.06049 D37 2.43538 -0.01546 0.03478 -0.14529 -0.10371 2.33167 D38 3.02731 0.00918 -0.00865 0.10234 0.08466 3.11197 D39 0.15006 0.00684 -0.01463 0.09196 0.07089 0.22095 D40 -0.00007 0.00001 0.00000 0.00010 0.00010 0.00003 D41 -2.88213 -0.00165 -0.00603 0.00013 -0.00365 -2.88579 D42 2.88204 0.00167 0.00605 -0.00005 0.00377 2.88581 D43 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.070852 0.000450 NO RMS Force 0.013423 0.000300 NO Maximum Displacement 0.471274 0.001800 NO RMS Displacement 0.132839 0.001200 NO Predicted change in Energy=-5.718628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149969 -1.314428 0.411127 2 6 0 1.254731 -0.792437 -0.143665 3 6 0 1.252286 0.796472 -0.143878 4 6 0 -0.154099 1.313927 0.410887 5 6 0 -1.326214 0.634402 -0.308606 6 6 0 -1.324159 -0.638531 -0.308476 7 1 0 2.057261 1.161188 0.511883 8 1 0 2.060642 -1.154588 0.512348 9 1 0 1.411581 -1.176360 -1.161589 10 1 0 -0.208016 -2.406752 0.339155 11 1 0 -0.150644 -1.023007 1.473127 12 1 0 -0.153862 1.022404 1.472834 13 1 0 -0.215439 2.406053 0.338820 14 1 0 -1.965818 1.210384 -0.974174 15 1 0 -1.961979 -1.216587 -0.974003 16 1 0 1.407675 1.180726 -1.161905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597952 0.000000 3 C 2.594272 1.588911 0.000000 4 C 2.628358 2.594051 1.597950 0.000000 5 C 2.387363 2.953701 2.588835 1.534039 0.000000 6 C 1.534075 2.588731 2.953709 2.387177 1.272934 7 H 3.318237 2.211436 1.100466 2.218929 3.521166 8 H 2.218693 1.100454 2.211494 3.317972 3.917301 9 H 2.220571 1.099167 2.225574 3.335501 3.391454 10 H 1.096230 2.231313 3.553371 3.721760 3.304327 11 H 1.101259 2.154590 2.809523 2.567026 2.702506 12 H 2.566714 2.809066 2.154543 1.101234 2.167598 13 H 3.721759 3.553101 2.231135 1.096218 2.189001 14 H 3.404562 3.882393 3.349165 2.282858 1.088040 15 H 2.282879 3.349118 3.882398 3.404387 2.067151 16 H 3.335638 2.225663 1.099171 2.220485 2.915602 6 7 8 9 10 6 C 0.000000 7 H 3.917395 0.000000 8 H 3.520930 2.315778 0.000000 9 H 2.915705 2.946446 1.795501 0.000000 10 H 2.189020 4.229835 2.597060 2.527685 0.000000 11 H 2.167733 3.251083 2.414580 3.066887 1.789953 12 H 2.702103 2.414903 3.250516 3.771652 3.612100 13 H 3.304200 2.597076 4.229518 4.210950 4.812810 14 H 2.067212 4.289050 4.900533 4.139867 4.230647 15 H 1.088067 4.900608 4.288889 3.379010 2.493444 16 H 3.391306 1.795525 2.946724 2.357090 4.211132 11 12 13 14 15 11 H 0.000000 12 H 2.045413 0.000000 13 H 3.612381 1.790046 0.000000 14 H 3.777852 3.050634 2.493472 0.000000 15 H 3.050713 3.777483 4.230535 2.426975 0.000000 16 H 3.772027 3.066808 2.527469 3.378842 4.139684 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 0.107841 1.314249 0.424187 2 6 0 -1.245665 0.794523 -0.247645 3 6 0 -1.245875 -0.794388 -0.247640 4 6 0 0.107570 -1.314109 0.424315 5 6 0 1.337578 -0.636649 -0.193264 6 6 0 1.337654 0.636285 -0.193317 7 1 0 -2.104136 -1.157662 0.337547 8 1 0 -2.103661 1.158117 0.337710 9 1 0 -1.315043 1.178556 -1.275202 10 1 0 0.173610 2.406464 0.357387 11 1 0 0.018027 1.022985 1.482426 12 1 0 0.017829 -1.022428 1.482420 13 1 0 0.172965 -2.406346 0.357712 14 1 0 2.030317 -1.213798 -0.802232 15 1 0 2.030547 1.213177 -0.802403 16 1 0 -1.315077 -1.178533 -1.275171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8253229 4.3063665 2.6632259 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1257970076 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= 140 RedAO= T EigKep= 1.64D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706819 0.021422 -0.021370 0.706747 Ang= 90.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.637307035 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006565794 -0.000592068 -0.007945172 2 6 -0.018044015 0.013148655 0.003594818 3 6 -0.018040605 -0.013250930 0.003604216 4 6 0.006595433 0.000669075 -0.007932764 5 6 0.019916568 0.089573619 -0.002115393 6 6 0.020145753 -0.089546946 -0.002118933 7 1 -0.003422945 0.001945445 -0.004370397 8 1 -0.003390870 -0.001943425 -0.004376336 9 1 0.000973238 0.000248059 0.004327709 10 1 0.001025947 0.001689381 0.002255726 11 1 -0.003875282 -0.007181118 -0.001531531 12 1 -0.003894044 0.007186024 -0.001513243 13 1 0.001014531 -0.001675840 0.002276061 14 1 -0.003285926 0.003324309 0.005752655 15 1 -0.003267342 -0.003334833 0.005766524 16 1 0.000983765 -0.000259405 0.004326059 ------------------------------------------------------------------- Cartesian Forces: Max 0.089573619 RMS 0.019614524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089262340 RMS 0.011026132 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.08D-02 DEPred=-5.72D-02 R= 3.64D-01 Trust test= 3.64D-01 RLast= 7.21D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01219 0.02180 0.02225 0.02428 Eigenvalues --- 0.03166 0.03630 0.04296 0.04745 0.05217 Eigenvalues --- 0.05537 0.05848 0.06034 0.06448 0.07601 Eigenvalues --- 0.08146 0.08281 0.08998 0.09646 0.10233 Eigenvalues --- 0.11856 0.12110 0.15258 0.15312 0.17879 Eigenvalues --- 0.19145 0.20328 0.23764 0.34853 0.34861 Eigenvalues --- 0.35243 0.35330 0.35499 0.35595 0.35656 Eigenvalues --- 0.35661 0.35764 0.35786 0.40954 0.44021 Eigenvalues --- 0.45148 0.53056 RFO step: Lambda=-1.55725014D-02 EMin= 1.02615681D-02 Quartic linear search produced a step of -0.32088. Iteration 1 RMS(Cart)= 0.05366625 RMS(Int)= 0.00175740 Iteration 2 RMS(Cart)= 0.00133957 RMS(Int)= 0.00127003 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00127003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01969 -0.01606 -0.07453 0.08494 0.01021 3.02990 R2 2.89898 -0.01614 -0.02685 -0.02296 -0.04955 2.84943 R3 2.07157 -0.00189 -0.01276 0.00601 -0.00675 2.06482 R4 2.08108 -0.00337 0.00125 -0.00814 -0.00690 2.07418 R5 3.00261 -0.00175 -0.02427 -0.02768 -0.05252 2.95009 R6 2.07956 -0.00445 -0.00959 -0.00078 -0.01037 2.06919 R7 2.07713 -0.00396 -0.00522 -0.00539 -0.01061 2.06652 R8 3.01969 -0.01607 -0.07444 0.08479 0.01014 3.02983 R9 2.07958 -0.00446 -0.00961 -0.00079 -0.01040 2.06918 R10 2.07713 -0.00396 -0.00525 -0.00537 -0.01062 2.06651 R11 2.89891 -0.01611 -0.02689 -0.02289 -0.04952 2.84939 R12 2.08103 -0.00336 0.00125 -0.00811 -0.00686 2.07418 R13 2.07155 -0.00188 -0.01277 0.00604 -0.00673 2.06482 R14 2.40550 0.08926 0.04997 0.13582 0.18635 2.59184 R15 2.05610 0.00017 0.00338 -0.00354 -0.00016 2.05594 R16 2.05615 0.00016 0.00334 -0.00355 -0.00021 2.05594 A1 1.94556 -0.01565 -0.04439 -0.02223 -0.06603 1.87953 A2 1.92757 0.00759 -0.01185 0.00774 -0.00518 1.92238 A3 1.82235 0.00455 -0.01680 0.04920 0.03147 1.85382 A4 1.94732 0.00404 0.02855 0.00912 0.03957 1.98690 A5 1.91272 0.00437 0.03686 -0.01029 0.02935 1.94207 A6 1.90388 -0.00477 0.00014 -0.03210 -0.02900 1.87489 A7 1.90218 0.01451 0.02389 0.02452 0.04747 1.94966 A8 1.90636 -0.00528 -0.04650 0.00621 -0.04045 1.86592 A9 1.91014 -0.00406 -0.03975 0.00759 -0.03135 1.87879 A10 1.90742 -0.00317 0.01947 0.01255 0.03206 1.93947 A11 1.92771 -0.00294 0.02604 -0.01641 0.00953 1.93724 A12 1.90987 0.00093 0.00944 -0.03400 -0.02018 1.88969 A13 1.90195 0.01455 0.02399 0.02466 0.04771 1.94965 A14 1.90733 -0.00316 0.01954 0.01265 0.03222 1.93954 A15 1.92782 -0.00297 0.02599 -0.01647 0.00941 1.93724 A16 1.90667 -0.00532 -0.04665 0.00599 -0.04082 1.86585 A17 1.91003 -0.00405 -0.03975 0.00766 -0.03129 1.87874 A18 1.90989 0.00094 0.00946 -0.03401 -0.02016 1.88973 A19 1.94572 -0.01569 -0.04450 -0.02233 -0.06624 1.87947 A20 1.82231 0.00455 -0.01682 0.04921 0.03147 1.85378 A21 1.92734 0.00762 -0.01177 0.00785 -0.00499 1.92235 A22 1.91260 0.00439 0.03692 -0.01018 0.02953 1.94213 A23 1.94736 0.00404 0.02858 0.00912 0.03960 1.98696 A24 1.90408 -0.00479 0.00008 -0.03224 -0.02919 1.87488 A25 2.02827 -0.00079 0.00514 0.01014 0.01621 2.04448 A26 2.09621 -0.00164 0.00747 -0.00701 -0.00051 2.09569 A27 2.12985 0.00223 -0.01318 0.00825 -0.00586 2.12399 A28 2.02848 -0.00083 0.00501 0.01001 0.01595 2.04443 A29 2.09615 -0.00163 0.00750 -0.00698 -0.00045 2.09570 A30 2.12970 0.00227 -0.01309 0.00834 -0.00567 2.12403 D1 0.87962 0.00162 0.00966 -0.01569 -0.00639 0.87323 D2 2.96243 0.00326 0.01778 0.01776 0.03599 2.99842 D3 -1.23019 -0.00125 -0.01070 -0.01538 -0.02754 -1.25773 D4 3.05483 0.00109 0.00884 -0.01429 -0.00565 3.04918 D5 -1.14554 0.00273 0.01697 0.01915 0.03673 -1.10881 D6 0.94502 -0.00178 -0.01151 -0.01398 -0.02680 0.91822 D7 -1.18399 0.00165 -0.00449 -0.02105 -0.02491 -1.20890 D8 0.89882 0.00329 0.00363 0.01239 0.01747 0.91629 D9 2.98939 -0.00122 -0.02485 -0.02074 -0.04607 2.94332 D10 -0.94789 0.00565 -0.00147 0.02293 0.02028 -0.92761 D11 1.94315 0.00515 -0.00591 0.07267 0.06608 2.00923 D12 -3.11199 0.00437 0.02717 0.02257 0.04772 -3.06427 D13 -0.22095 0.00386 0.02273 0.07231 0.09352 -0.12743 D14 1.06066 0.00479 -0.02884 0.06393 0.03670 1.09736 D15 -2.33149 0.00428 -0.03328 0.11367 0.08250 -2.24899 D16 0.00005 0.00002 0.00003 0.00006 0.00009 0.00014 D17 2.08239 0.00034 -0.03069 0.02946 -0.00008 2.08231 D18 -2.09875 -0.00237 0.01675 -0.01483 0.00194 -2.09681 D19 -2.08211 -0.00033 0.03067 -0.02947 0.00005 -2.08206 D20 0.00023 0.00000 -0.00005 -0.00008 -0.00012 0.00010 D21 2.10228 -0.00272 0.04739 -0.04436 0.00190 2.10417 D22 2.09907 0.00238 -0.01671 0.01482 -0.00191 2.09716 D23 -2.10178 0.00271 -0.04744 0.04422 -0.00208 -2.10387 D24 0.00027 -0.00001 0.00000 -0.00007 -0.00006 0.00020 D25 -0.87984 -0.00161 -0.00964 0.01568 0.00640 -0.87344 D26 1.18369 -0.00164 0.00453 0.02114 0.02503 1.20871 D27 -3.05504 -0.00108 -0.00885 0.01427 0.00562 -3.04942 D28 -2.96258 -0.00327 -0.01781 -0.01783 -0.03609 -2.99868 D29 -0.89906 -0.00330 -0.00364 -0.01237 -0.01746 -0.91652 D30 1.14540 -0.00274 -0.01701 -0.01925 -0.03687 1.10853 D31 1.22990 0.00126 0.01071 0.01541 0.02759 1.25749 D32 -2.98976 0.00123 0.02488 0.02087 0.04622 -2.94354 D33 -0.94530 0.00178 0.01151 0.01400 0.02682 -0.91849 D34 0.94803 -0.00567 0.00144 -0.02294 -0.02032 0.92772 D35 -1.94299 -0.00516 0.00586 -0.07270 -0.06615 -2.00914 D36 -1.06049 -0.00480 0.02886 -0.06396 -0.03672 -1.09721 D37 2.33167 -0.00429 0.03328 -0.11372 -0.08255 2.24912 D38 3.11197 -0.00436 -0.02717 -0.02250 -0.04764 3.06433 D39 0.22095 -0.00386 -0.02275 -0.07226 -0.09348 0.12747 D40 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 D41 -2.88579 0.00113 0.00117 -0.04843 -0.04753 -2.93332 D42 2.88581 -0.00114 -0.00121 0.04842 0.04748 2.93329 D43 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089262 0.000450 NO RMS Force 0.011026 0.000300 NO Maximum Displacement 0.222101 0.001800 NO RMS Displacement 0.053695 0.001200 NO Predicted change in Energy=-1.391031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151580 -1.373795 0.418283 2 6 0 1.227677 -0.778646 -0.142242 3 6 0 1.225188 0.782471 -0.142437 4 6 0 -0.155851 1.373341 0.418125 5 6 0 -1.279627 0.683751 -0.313415 6 6 0 -1.277527 -0.687792 -0.313338 7 1 0 2.022856 1.178497 0.494615 8 1 0 2.026564 -1.171898 0.495009 9 1 0 1.371269 -1.170360 -1.153086 10 1 0 -0.159351 -2.462006 0.320113 11 1 0 -0.172844 -1.140383 1.490577 12 1 0 -0.176267 1.139935 1.490433 13 1 0 -0.166981 2.461516 0.319889 14 1 0 -1.935369 1.254333 -0.967697 15 1 0 -1.931502 -1.260488 -0.967540 16 1 0 1.367322 1.174389 -1.153404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.603353 0.000000 3 C 2.619042 1.561119 0.000000 4 C 2.747140 2.619010 1.603317 0.000000 5 C 2.457920 2.907659 2.512584 1.507833 0.000000 6 C 1.507854 2.512683 2.907656 2.457939 1.371545 7 H 3.353833 2.206424 1.094964 2.188739 3.435707 8 H 2.188826 1.094968 2.206377 3.353668 3.876581 9 H 2.197647 1.093555 2.203701 3.357263 3.342158 10 H 1.092657 2.229646 3.557742 3.836601 3.398847 11 H 1.097610 2.181378 2.884197 2.732993 2.794069 12 H 2.732939 2.884032 2.181311 1.097606 2.163187 13 H 3.836604 3.557708 2.229590 1.092657 2.190777 14 H 3.465531 3.849577 3.300429 2.258617 1.087955 15 H 2.258643 3.300561 3.849567 3.465554 2.152413 16 H 3.357157 2.203700 1.093553 2.197576 2.820044 6 7 8 9 10 6 C 0.000000 7 H 3.876642 0.000000 8 H 3.435811 2.350398 0.000000 9 H 2.820313 2.942212 1.773593 0.000000 10 H 2.190755 4.248028 2.544247 2.486255 0.000000 11 H 2.163162 3.345183 2.414444 3.061721 1.765461 12 H 2.794092 2.414391 3.344832 3.836733 3.787335 13 H 3.398887 2.544023 4.247823 4.210272 4.923528 14 H 2.152393 4.220386 4.870628 4.104554 4.315538 15 H 1.087955 4.870677 4.220567 3.309206 2.498443 16 H 3.341954 1.773614 2.942266 2.344752 4.210149 11 12 13 14 15 11 H 0.000000 12 H 2.280321 0.000000 13 H 3.787377 1.765456 0.000000 14 H 3.858014 3.024885 2.498472 0.000000 15 H 3.024838 3.858045 4.315590 2.514824 0.000000 16 H 3.836785 3.061654 2.486237 3.308874 4.104316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373636 -0.111076 0.431315 2 6 0 0.780005 1.214768 -0.247274 3 6 0 -0.781114 1.214011 -0.247345 4 6 0 -1.373504 -0.112283 0.431364 5 6 0 -0.685194 -1.296285 -0.199452 6 6 0 0.686350 -1.295714 -0.199475 7 1 0 -1.176227 2.064586 0.317769 8 1 0 1.174171 2.065694 0.317981 9 1 0 1.171841 1.269313 -1.266760 10 1 0 2.461833 -0.128583 0.334261 11 1 0 1.140240 -0.038582 1.501370 12 1 0 -1.140081 -0.039463 1.501387 13 1 0 -2.461694 -0.130716 0.334405 14 1 0 -1.256532 -2.005898 -0.794153 15 1 0 1.258292 -2.004834 -0.794182 16 1 0 -1.172911 1.267967 -1.266875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481089 4.5007044 2.6500686 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1495079268 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= 140 RedAO= T EigKep= 1.96D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707303 -0.000073 -0.000034 0.706910 Ang= -89.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.646577205 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0111 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 0.013509932 0.011781032 -0.009205017 2 6 -0.015567119 -0.001712762 0.010011306 3 6 -0.015572278 0.001667919 0.010007768 4 6 0.013552790 -0.011740461 -0.009202364 5 6 0.004551382 -0.029892280 -0.001726662 6 6 0.004484238 0.029908240 -0.001726366 7 1 0.002359354 -0.000954548 -0.002177167 8 1 0.002347286 0.000955460 -0.002174011 9 1 0.001349271 0.000623088 0.000268410 10 1 -0.001024105 0.000013726 -0.001206310 11 1 -0.002281808 -0.001605243 0.000480776 12 1 -0.002294088 0.001597355 0.000483601 13 1 -0.001030182 -0.000017146 -0.001208170 14 1 -0.002870451 -0.000641943 0.003554021 15 1 -0.002871544 0.000635539 0.003552956 16 1 0.001357321 -0.000617975 0.000267227 ------------------------------------------------------------------- Cartesian Forces: Max 0.029908240 RMS 0.008451572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032783705 RMS 0.004530523 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.27D-03 DEPred=-1.39D-02 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 1.4270D+00 1.1264D+00 Trust test= 6.66D-01 RLast= 3.75D-01 DXMaxT set to 1.13D+00 ITU= 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01075 0.01200 0.02129 0.02168 0.02413 Eigenvalues --- 0.03418 0.03689 0.04215 0.04646 0.05499 Eigenvalues --- 0.05566 0.05876 0.06067 0.06497 0.07552 Eigenvalues --- 0.08286 0.08624 0.08798 0.09211 0.09940 Eigenvalues --- 0.11571 0.12291 0.15384 0.15508 0.19150 Eigenvalues --- 0.19327 0.20116 0.21846 0.34853 0.34861 Eigenvalues --- 0.35095 0.35330 0.35331 0.35595 0.35657 Eigenvalues --- 0.35661 0.35735 0.35764 0.39046 0.44387 Eigenvalues --- 0.45301 0.67797 RFO step: Lambda=-7.18575409D-03 EMin= 1.07472584D-02 Quartic linear search produced a step of -0.21690. Iteration 1 RMS(Cart)= 0.02799569 RMS(Int)= 0.00134143 Iteration 2 RMS(Cart)= 0.00105064 RMS(Int)= 0.00081339 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00081339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02990 -0.01599 -0.00221 -0.15097 -0.15322 2.87668 R2 2.84943 -0.00314 0.01075 0.01331 0.02411 2.87354 R3 2.06482 0.00010 0.00146 -0.00211 -0.00064 2.06418 R4 2.07418 0.00017 0.00150 0.00278 0.00428 2.07846 R5 2.95009 -0.00782 0.01139 0.02880 0.04008 2.99017 R6 2.06919 0.00010 0.00225 -0.00149 0.00075 2.06994 R7 2.06652 -0.00029 0.00230 -0.00010 0.00220 2.06872 R8 3.02983 -0.01597 -0.00220 -0.15095 -0.15319 2.87664 R9 2.06918 0.00011 0.00226 -0.00150 0.00076 2.06994 R10 2.06651 -0.00029 0.00230 -0.00010 0.00220 2.06871 R11 2.84939 -0.00314 0.01074 0.01332 0.02411 2.87351 R12 2.07418 0.00018 0.00149 0.00279 0.00428 2.07846 R13 2.06482 0.00010 0.00146 -0.00210 -0.00064 2.06418 R14 2.59184 -0.03278 -0.04042 -0.00397 -0.04428 2.54757 R15 2.05594 -0.00074 0.00003 -0.00008 -0.00004 2.05589 R16 2.05594 -0.00074 0.00005 -0.00009 -0.00005 2.05589 A1 1.87953 0.00383 0.01432 0.01219 0.02626 1.90579 A2 1.92238 -0.00037 0.00112 0.03925 0.04052 1.96290 A3 1.85382 0.00035 -0.00683 0.04030 0.03370 1.88752 A4 1.98690 -0.00174 -0.00858 -0.02594 -0.03539 1.95151 A5 1.94207 -0.00221 -0.00637 -0.03746 -0.04480 1.89727 A6 1.87489 0.00023 0.00629 -0.02273 -0.01867 1.85621 A7 1.94966 -0.00262 -0.01030 0.01582 0.00548 1.95514 A8 1.86592 0.00294 0.00877 0.05253 0.06166 1.92758 A9 1.87879 0.00125 0.00680 0.03384 0.04080 1.91959 A10 1.93947 0.00022 -0.00695 -0.03319 -0.04095 1.89852 A11 1.93724 -0.00048 -0.00207 -0.04695 -0.04961 1.88763 A12 1.88969 -0.00114 0.00438 -0.01756 -0.01662 1.87307 A13 1.94965 -0.00263 -0.01035 0.01586 0.00548 1.95513 A14 1.93954 0.00022 -0.00699 -0.03329 -0.04109 1.89845 A15 1.93724 -0.00048 -0.00204 -0.04703 -0.04967 1.88757 A16 1.86585 0.00295 0.00885 0.05263 0.06185 1.92769 A17 1.87874 0.00126 0.00679 0.03390 0.04085 1.91959 A18 1.88973 -0.00114 0.00437 -0.01757 -0.01665 1.87309 A19 1.87947 0.00383 0.01437 0.01218 0.02630 1.90577 A20 1.85378 0.00035 -0.00682 0.04037 0.03377 1.88755 A21 1.92235 -0.00037 0.00108 0.03931 0.04054 1.96289 A22 1.94213 -0.00222 -0.00641 -0.03752 -0.04490 1.89724 A23 1.98696 -0.00174 -0.00859 -0.02599 -0.03544 1.95152 A24 1.87488 0.00023 0.00633 -0.02273 -0.01863 1.85625 A25 2.04448 0.00024 -0.00352 -0.00038 -0.00428 2.04020 A26 2.09569 0.00109 0.00011 0.00038 0.00060 2.09630 A27 2.12399 -0.00096 0.00127 0.00718 0.00859 2.13258 A28 2.04443 0.00025 -0.00346 -0.00036 -0.00420 2.04023 A29 2.09570 0.00109 0.00010 0.00036 0.00057 2.09628 A30 2.12403 -0.00097 0.00123 0.00719 0.00856 2.13259 D1 0.87323 -0.00137 0.00139 -0.02097 -0.02001 0.85322 D2 2.99842 -0.00075 -0.00781 -0.01791 -0.02602 2.97240 D3 -1.25773 0.00003 0.00597 0.00492 0.01113 -1.24661 D4 3.04918 -0.00121 0.00122 -0.01992 -0.01900 3.03019 D5 -1.10881 -0.00059 -0.00797 -0.01686 -0.02501 -1.13382 D6 0.91822 0.00018 0.00581 0.00597 0.01214 0.93036 D7 -1.20890 -0.00093 0.00540 -0.00478 0.00038 -1.20852 D8 0.91629 -0.00031 -0.00379 -0.00172 -0.00563 0.91066 D9 2.94332 0.00046 0.00999 0.02111 0.03152 2.97484 D10 -0.92761 -0.00003 -0.00440 0.03209 0.02781 -0.89981 D11 2.00923 0.00184 -0.01433 0.07120 0.05690 2.06612 D12 -3.06427 -0.00120 -0.01035 -0.00977 -0.01915 -3.08342 D13 -0.12743 0.00067 -0.02028 0.02934 0.00994 -0.11748 D14 1.09736 0.00144 -0.00796 0.06736 0.05845 1.15581 D15 -2.24899 0.00331 -0.01789 0.10647 0.08754 -2.16144 D16 0.00014 0.00000 -0.00002 0.00001 -0.00001 0.00013 D17 2.08231 0.00213 0.00002 0.05479 0.05374 2.13604 D18 -2.09681 0.00050 -0.00042 -0.02164 -0.02135 -2.11816 D19 -2.08206 -0.00212 -0.00001 -0.05468 -0.05363 -2.13569 D20 0.00010 0.00000 0.00003 0.00010 0.00012 0.00023 D21 2.10417 -0.00162 -0.00041 -0.07633 -0.07496 2.02921 D22 2.09716 -0.00050 0.00041 0.02160 0.02131 2.11846 D23 -2.10387 0.00162 0.00045 0.07639 0.07506 -2.02881 D24 0.00020 0.00000 0.00001 -0.00005 -0.00003 0.00018 D25 -0.87344 0.00137 -0.00139 0.02098 0.02001 -0.85343 D26 1.20871 0.00093 -0.00543 0.00475 -0.00044 1.20827 D27 -3.04942 0.00121 -0.00122 0.01996 0.01904 -3.03038 D28 -2.99868 0.00075 0.00783 0.01794 0.02608 -2.97260 D29 -0.91652 0.00031 0.00379 0.00171 0.00563 -0.91090 D30 1.10853 0.00060 0.00800 0.01692 0.02510 1.13364 D31 1.25749 -0.00003 -0.00598 -0.00495 -0.01116 1.24632 D32 -2.94354 -0.00047 -0.01002 -0.02117 -0.03162 -2.97516 D33 -0.91849 -0.00018 -0.00582 -0.00597 -0.01214 -0.93063 D34 0.92772 0.00003 0.00441 -0.03215 -0.02786 0.89985 D35 -2.00914 -0.00184 0.01435 -0.07118 -0.05687 -2.06601 D36 -1.09721 -0.00144 0.00796 -0.06747 -0.05856 -1.15577 D37 2.24912 -0.00331 0.01791 -0.10650 -0.08756 2.16155 D38 3.06433 0.00120 0.01033 0.00975 0.01911 3.08344 D39 0.12747 -0.00067 0.02028 -0.02928 -0.00990 0.11757 D40 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 D41 -2.93332 -0.00216 0.01031 -0.03888 -0.02866 -2.96198 D42 2.93329 0.00216 -0.01030 0.03886 0.02865 2.96194 D43 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 Item Value Threshold Converged? Maximum Force 0.032784 0.000450 NO RMS Force 0.004531 0.000300 NO Maximum Displacement 0.075941 0.001800 NO RMS Displacement 0.028265 0.001200 NO Predicted change in Energy=-4.781660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114407 -1.362090 0.394399 2 6 0 1.200041 -0.789277 -0.116896 3 6 0 1.197517 0.793050 -0.117083 4 6 0 -0.118674 1.361771 0.394244 5 6 0 -1.271563 0.672069 -0.318050 6 6 0 -1.269445 -0.676043 -0.317981 7 1 0 2.031974 1.146969 0.497938 8 1 0 2.035464 -1.140460 0.498383 9 1 0 1.383587 -1.130173 -1.140864 10 1 0 -0.163420 -2.448665 0.293850 11 1 0 -0.186158 -1.147134 1.470673 12 1 0 -0.189741 1.146629 1.470524 13 1 0 -0.171086 2.448178 0.293619 14 1 0 -1.956911 1.250502 -0.933930 15 1 0 -1.953000 -1.256691 -0.933766 16 1 0 1.379798 1.134231 -1.141178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522271 0.000000 3 C 2.574371 1.582329 0.000000 4 C 2.723864 2.574350 1.522253 0.000000 5 C 2.446303 2.878336 2.480198 1.520594 0.000000 6 C 1.520611 2.480245 2.878280 2.446267 1.348114 7 H 3.303490 2.195263 1.095366 2.163834 3.435800 8 H 2.163765 1.095367 2.195317 3.303379 3.858530 9 H 2.157499 1.094719 2.186673 3.289852 3.312842 10 H 1.092317 2.186620 3.539736 3.812021 3.367697 11 H 1.099873 2.137752 2.863537 2.730908 2.772568 12 H 2.730822 2.863412 2.137756 1.099871 2.143489 13 H 3.812023 3.539722 2.186595 1.092316 2.177098 14 H 3.461924 3.846374 3.290428 2.270582 1.087931 15 H 2.270585 3.290504 3.846319 3.461893 2.136253 16 H 3.289721 2.186630 1.094716 2.157478 2.814401 6 7 8 9 10 6 C 0.000000 7 H 3.858557 0.000000 8 H 3.435776 2.287431 0.000000 9 H 2.814595 2.879488 1.764137 0.000000 10 H 2.177112 4.217818 2.566774 2.487982 0.000000 11 H 2.143530 3.336051 2.425077 3.047050 1.754826 12 H 2.772480 2.425272 3.335772 3.805067 3.783040 13 H 3.367671 2.566781 4.217715 4.156844 4.896849 14 H 2.136254 4.239359 4.869012 4.107233 4.290442 15 H 1.087929 4.869021 4.239387 3.345401 2.475972 16 H 3.312587 1.764142 2.879632 2.264408 4.156678 11 12 13 14 15 11 H 0.000000 12 H 2.293766 0.000000 13 H 3.783115 1.754846 0.000000 14 H 3.829666 2.985813 2.475980 0.000000 15 H 2.985810 3.829574 4.290425 2.507196 0.000000 16 H 3.805078 3.047064 2.488040 3.345161 4.106954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361901 -0.075931 0.406333 2 6 0 0.791878 1.181837 -0.234292 3 6 0 -0.790452 1.182754 -0.234352 4 6 0 -1.361963 -0.074259 0.406388 5 6 0 -0.674869 -1.294289 -0.186601 6 6 0 0.673245 -1.295110 -0.186637 7 1 0 -1.142469 2.075468 0.293826 8 1 0 1.144962 2.074003 0.294102 9 1 0 1.133030 1.260991 -1.271480 10 1 0 2.448353 -0.137151 0.311295 11 1 0 1.146939 -0.038882 1.484359 12 1 0 -1.146826 -0.037466 1.484386 13 1 0 -2.448496 -0.134136 0.311442 14 1 0 -1.254877 -2.036702 -0.730667 15 1 0 1.252319 -2.038255 -0.730695 16 1 0 -1.131377 1.262122 -1.271595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6441437 4.6192753 2.6922146 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4905130757 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= 140 RedAO= T EigKep= 1.81D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004935 -0.000002 0.000531 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.649451945 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016265439 0.000268350 0.002573566 2 6 0.011369431 0.015215851 -0.002948224 3 6 0.011429683 -0.015199545 -0.002952672 4 6 -0.016261025 -0.000310323 0.002580144 5 6 0.006608696 -0.009589766 -0.002842960 6 6 0.006579452 0.009601717 -0.002837654 7 1 -0.000085325 0.002291862 -0.000513582 8 1 -0.000072972 -0.002283967 -0.000515907 9 1 -0.000209303 -0.002280378 0.000759007 10 1 0.001374636 -0.001164535 -0.001354446 11 1 -0.000257849 -0.002085006 0.000685667 12 1 -0.000260431 0.002088167 0.000687625 13 1 0.001370156 0.001169983 -0.001352125 14 1 -0.002551521 -0.000274458 0.003638198 15 1 -0.002552236 0.000266600 0.003635702 16 1 -0.000215952 0.002285449 0.000757661 ------------------------------------------------------------------- Cartesian Forces: Max 0.016265439 RMS 0.005866200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011978102 RMS 0.002545850 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.87D-03 DEPred=-4.78D-03 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.8943D+00 1.1359D+00 Trust test= 6.01D-01 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01145 0.01776 0.02162 0.02382 Eigenvalues --- 0.03609 0.03986 0.04463 0.04857 0.05348 Eigenvalues --- 0.05593 0.05835 0.06048 0.06729 0.07697 Eigenvalues --- 0.08313 0.08842 0.09105 0.09619 0.10242 Eigenvalues --- 0.11774 0.12397 0.15447 0.15622 0.19272 Eigenvalues --- 0.20178 0.21087 0.25190 0.34659 0.34853 Eigenvalues --- 0.34890 0.35316 0.35330 0.35595 0.35656 Eigenvalues --- 0.35661 0.35705 0.35764 0.37833 0.44285 Eigenvalues --- 0.45010 0.70344 RFO step: Lambda=-2.81404240D-03 EMin= 1.08939537D-02 Quartic linear search produced a step of -0.26313. Iteration 1 RMS(Cart)= 0.02488745 RMS(Int)= 0.00067472 Iteration 2 RMS(Cart)= 0.00059766 RMS(Int)= 0.00030155 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00030155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87668 0.01198 0.04032 0.00518 0.04542 2.92209 R2 2.87354 -0.00388 -0.00634 -0.01500 -0.02124 2.85229 R3 2.06418 0.00122 0.00017 0.00096 0.00113 2.06531 R4 2.07846 0.00028 -0.00113 0.00018 -0.00095 2.07751 R5 2.99017 -0.00672 -0.01055 -0.01862 -0.02937 2.96080 R6 2.06994 0.00039 -0.00020 -0.00090 -0.00110 2.06885 R7 2.06872 -0.00004 -0.00058 -0.00153 -0.00211 2.06661 R8 2.87664 0.01198 0.04031 0.00532 0.04555 2.92219 R9 2.06994 0.00039 -0.00020 -0.00090 -0.00110 2.06884 R10 2.06871 -0.00003 -0.00058 -0.00153 -0.00211 2.06660 R11 2.87351 -0.00387 -0.00635 -0.01498 -0.02123 2.85228 R12 2.07846 0.00028 -0.00113 0.00019 -0.00094 2.07752 R13 2.06418 0.00122 0.00017 0.00097 0.00113 2.06531 R14 2.54757 -0.01082 0.01165 -0.01955 -0.00769 2.53988 R15 2.05589 -0.00060 0.00001 -0.00173 -0.00172 2.05417 R16 2.05589 -0.00060 0.00001 -0.00174 -0.00173 2.05416 A1 1.90579 0.00107 -0.00691 0.00236 -0.00436 1.90143 A2 1.96290 -0.00145 -0.01066 -0.00347 -0.01425 1.94866 A3 1.88752 0.00023 -0.00887 0.00816 -0.00085 1.88667 A4 1.95151 0.00050 0.00931 -0.00183 0.00758 1.95910 A5 1.89727 -0.00029 0.01179 0.00485 0.01684 1.91411 A6 1.85621 -0.00009 0.00491 -0.00965 -0.00424 1.85198 A7 1.95514 -0.00189 -0.00144 0.00682 0.00518 1.96032 A8 1.92758 -0.00028 -0.01622 -0.00071 -0.01711 1.91046 A9 1.91959 -0.00067 -0.01074 -0.01419 -0.02498 1.89461 A10 1.89852 0.00249 0.01078 0.01592 0.02693 1.92545 A11 1.88763 0.00135 0.01305 0.00668 0.02000 1.90763 A12 1.87307 -0.00090 0.00437 -0.01508 -0.01053 1.86254 A13 1.95513 -0.00189 -0.00144 0.00684 0.00520 1.96033 A14 1.89845 0.00250 0.01081 0.01596 0.02701 1.92546 A15 1.88757 0.00135 0.01307 0.00669 0.02003 1.90760 A16 1.92769 -0.00028 -0.01627 -0.00078 -0.01724 1.91045 A17 1.91959 -0.00067 -0.01075 -0.01416 -0.02497 1.89462 A18 1.87309 -0.00090 0.00438 -0.01509 -0.01054 1.86254 A19 1.90577 0.00107 -0.00692 0.00230 -0.00442 1.90135 A20 1.88755 0.00023 -0.00889 0.00816 -0.00087 1.88668 A21 1.96289 -0.00144 -0.01067 -0.00339 -0.01418 1.94872 A22 1.89724 -0.00028 0.01181 0.00488 0.01690 1.91414 A23 1.95152 0.00050 0.00933 -0.00183 0.00760 1.95911 A24 1.85625 -0.00009 0.00490 -0.00970 -0.00429 1.85196 A25 2.04020 0.00127 0.00113 0.01072 0.01180 2.05200 A26 2.09630 0.00008 -0.00016 0.00629 0.00501 2.10130 A27 2.13258 -0.00101 -0.00226 -0.00413 -0.00757 2.12502 A28 2.04023 0.00127 0.00111 0.01069 0.01175 2.05198 A29 2.09628 0.00009 -0.00015 0.00630 0.00503 2.10130 A30 2.13259 -0.00101 -0.00225 -0.00411 -0.00754 2.12504 D1 0.85322 -0.00108 0.00526 -0.02200 -0.01652 0.83670 D2 2.97240 0.00062 0.00685 0.00251 0.00932 2.98172 D3 -1.24661 -0.00108 -0.00293 -0.02526 -0.02805 -1.27466 D4 3.03019 -0.00066 0.00500 -0.02507 -0.01993 3.01026 D5 -1.13382 0.00103 0.00658 -0.00056 0.00591 -1.12791 D6 0.93036 -0.00066 -0.00319 -0.02833 -0.03146 0.89890 D7 -1.20852 -0.00146 -0.00010 -0.03377 -0.03376 -1.24228 D8 0.91066 0.00023 0.00148 -0.00927 -0.00792 0.90274 D9 2.97484 -0.00146 -0.00829 -0.03704 -0.04529 2.92955 D10 -0.89981 -0.00059 -0.00732 0.02078 0.01328 -0.88653 D11 2.06612 0.00142 -0.01497 0.09988 0.08501 2.15113 D12 -3.08342 0.00014 0.00504 0.02481 0.02948 -3.05393 D13 -0.11748 0.00214 -0.00262 0.10390 0.10121 -0.01627 D14 1.15581 0.00013 -0.01538 0.03469 0.01944 1.17525 D15 -2.16144 0.00214 -0.02304 0.11379 0.09116 -2.07028 D16 0.00013 0.00000 0.00000 0.00003 0.00003 0.00016 D17 2.13604 0.00013 -0.01414 0.01464 0.00069 2.13673 D18 -2.11816 0.00113 0.00562 0.00891 0.01446 -2.10370 D19 -2.13569 -0.00013 0.01411 -0.01463 -0.00071 -2.13640 D20 0.00023 0.00000 -0.00003 -0.00003 -0.00006 0.00017 D21 2.02921 0.00099 0.01972 -0.00576 0.01372 2.04293 D22 2.11846 -0.00112 -0.00561 -0.00890 -0.01444 2.10402 D23 -2.02881 -0.00099 -0.01975 0.00571 -0.01379 -2.04260 D24 0.00018 0.00000 0.00001 -0.00002 -0.00001 0.00016 D25 -0.85343 0.00108 -0.00527 0.02200 0.01652 -0.83691 D26 1.20827 0.00147 0.00012 0.03378 0.03378 1.24205 D27 -3.03038 0.00066 -0.00501 0.02506 0.01991 -3.01047 D28 -2.97260 -0.00062 -0.00686 -0.00252 -0.00935 -2.98194 D29 -0.91090 -0.00023 -0.00148 0.00926 0.00791 -0.90298 D30 1.13364 -0.00103 -0.00661 0.00054 -0.00595 1.12768 D31 1.24632 0.00108 0.00294 0.02530 0.02811 1.27443 D32 -2.97516 0.00147 0.00832 0.03708 0.04537 -2.92980 D33 -0.93063 0.00066 0.00319 0.02837 0.03150 -0.89913 D34 0.89985 0.00059 0.00733 -0.02086 -0.01335 0.88651 D35 -2.06601 -0.00142 0.01496 -0.09993 -0.08507 -2.15108 D36 -1.15577 -0.00013 0.01541 -0.03476 -0.01948 -1.17524 D37 2.16155 -0.00214 0.02304 -0.11382 -0.09120 2.07036 D38 3.08344 -0.00013 -0.00503 -0.02484 -0.02950 3.05394 D39 0.11757 -0.00214 0.00260 -0.10390 -0.10122 0.01635 D40 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00003 D41 -2.96198 -0.00218 0.00754 -0.08201 -0.07415 -3.03612 D42 2.96194 0.00218 -0.00754 0.08204 0.07417 3.03612 D43 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.011978 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.078319 0.001800 NO RMS Displacement 0.024898 0.001200 NO Predicted change in Energy=-1.978309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123093 -1.370773 0.383797 2 6 0 1.217313 -0.781509 -0.113330 3 6 0 1.214830 0.785275 -0.113538 4 6 0 -0.127397 1.370451 0.383667 5 6 0 -1.260212 0.670045 -0.326496 6 6 0 -1.258100 -0.673999 -0.326456 7 1 0 2.031530 1.166841 0.507718 8 1 0 2.035120 -1.160311 0.508167 9 1 0 1.400831 -1.142783 -1.129088 10 1 0 -0.158761 -2.455596 0.255924 11 1 0 -0.196002 -1.188540 1.465505 12 1 0 -0.199670 1.188073 1.465396 13 1 0 -0.166490 2.455149 0.255733 14 1 0 -1.988433 1.240961 -0.896901 15 1 0 -1.984528 -1.247259 -0.896786 16 1 0 1.397037 1.146836 -1.129429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546304 0.000000 3 C 2.585715 1.566786 0.000000 4 C 2.741227 2.585765 1.546355 0.000000 5 C 2.441822 2.879337 2.486858 1.509361 0.000000 6 C 1.509369 2.486896 2.879270 2.441831 1.344046 7 H 3.331252 2.201072 1.094784 2.172052 3.431951 8 H 2.172014 1.094787 2.201068 3.331176 3.860840 9 H 2.159431 1.093601 2.187087 3.307606 3.318381 10 H 1.092916 2.198294 3.539279 3.828307 3.364824 11 H 1.099371 2.157742 2.894783 2.779121 2.792517 12 H 2.779103 2.894732 2.157797 1.099374 2.145689 13 H 3.828311 3.539361 2.198382 1.092916 2.172974 14 H 3.455551 3.870552 3.328994 2.262759 1.087020 15 H 2.262762 3.329041 3.870473 3.455561 2.127421 16 H 3.307416 2.187069 1.093599 2.159482 2.816559 6 7 8 9 10 6 C 0.000000 7 H 3.860855 0.000000 8 H 3.431966 2.327155 0.000000 9 H 2.816716 2.900221 1.755914 0.000000 10 H 2.172970 4.240616 2.560177 2.464561 0.000000 11 H 2.145677 3.380395 2.428003 3.046946 1.752114 12 H 2.792547 2.428138 3.380160 3.837427 3.839377 13 H 3.364837 2.560181 4.240562 4.161652 4.910751 14 H 2.127408 4.258938 4.891759 4.150091 4.282667 15 H 1.087015 4.891751 4.258993 3.394928 2.474317 16 H 3.318125 1.755913 2.900310 2.289623 4.161397 11 12 13 14 15 11 H 0.000000 12 H 2.376616 0.000000 13 H 3.839386 1.752104 0.000000 14 H 3.833568 2.963599 2.474328 0.000000 15 H 2.963561 3.833597 4.282685 2.488222 0.000000 16 H 3.837373 3.047013 2.464746 3.394751 4.149794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370509 -0.090756 0.400348 2 6 0 0.784662 1.195386 -0.227087 3 6 0 -0.782123 1.196986 -0.227198 4 6 0 -1.370716 -0.087893 0.400383 5 6 0 -0.673384 -1.287273 -0.194082 6 6 0 0.670661 -1.288676 -0.194123 7 1 0 -1.161456 2.072170 0.310121 8 1 0 1.165697 2.069709 0.310434 9 1 0 1.146248 1.276504 -1.255989 10 1 0 2.455214 -0.141741 0.276737 11 1 0 1.188264 -0.055748 1.483942 12 1 0 -1.188351 -0.053202 1.483971 13 1 0 -2.455534 -0.136627 0.276844 14 1 0 -1.246290 -2.066890 -0.689649 15 1 0 1.241931 -2.069491 -0.689684 16 1 0 -1.143374 1.278674 -1.256171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6343210 4.6025126 2.6734158 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1242740318 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= 140 RedAO= T EigKep= 1.82D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002486 0.000010 0.000218 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.651947931 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002820029 0.002009539 -0.000258892 2 6 0.002106253 0.004654709 0.000933973 3 6 0.002110740 -0.004634084 0.000943149 4 6 -0.002794655 -0.002034275 -0.000265549 5 6 0.000822057 -0.006735765 -0.001379670 6 6 0.000811805 0.006739559 -0.001372120 7 1 0.000703624 0.000162170 0.000271806 8 1 0.000701620 -0.000160281 0.000271246 9 1 0.000254560 -0.000518034 -0.000550531 10 1 0.001063468 -0.000633234 -0.001636206 11 1 -0.000721421 -0.000679625 0.000678108 12 1 -0.000721472 0.000675471 0.000675846 13 1 0.001065664 0.000634608 -0.001641001 14 1 -0.001415899 0.000311772 0.001941471 15 1 -0.001416052 -0.000315812 0.001938268 16 1 0.000249737 0.000523282 -0.000549897 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739559 RMS 0.002037641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006804042 RMS 0.001185217 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.50D-03 DEPred=-1.98D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.9104D+00 8.9921D-01 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00759 0.01085 0.01386 0.02151 0.02353 Eigenvalues --- 0.03607 0.03882 0.04461 0.04909 0.05440 Eigenvalues --- 0.05652 0.05884 0.06377 0.06900 0.07692 Eigenvalues --- 0.08363 0.08841 0.09084 0.09541 0.10373 Eigenvalues --- 0.11770 0.12439 0.15667 0.15867 0.19314 Eigenvalues --- 0.20219 0.22053 0.24781 0.34801 0.34853 Eigenvalues --- 0.34890 0.35325 0.35330 0.35595 0.35656 Eigenvalues --- 0.35661 0.35698 0.35764 0.37577 0.44393 Eigenvalues --- 0.45763 0.64386 RFO step: Lambda=-1.51633665D-03 EMin= 7.58788517D-03 Quartic linear search produced a step of 0.56799. Iteration 1 RMS(Cart)= 0.05140837 RMS(Int)= 0.00171761 Iteration 2 RMS(Cart)= 0.00180801 RMS(Int)= 0.00045730 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00045729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92209 0.00233 0.02580 -0.01696 0.00870 2.93079 R2 2.85229 0.00001 -0.01207 0.00386 -0.00804 2.84426 R3 2.06531 0.00079 0.00064 0.00295 0.00359 2.06890 R4 2.07751 0.00060 -0.00054 0.00313 0.00259 2.08010 R5 2.96080 -0.00429 -0.01668 -0.00550 -0.02255 2.93825 R6 2.06885 0.00073 -0.00062 0.00276 0.00214 2.07099 R7 2.06661 0.00072 -0.00120 0.00360 0.00240 2.06901 R8 2.92219 0.00231 0.02587 -0.01752 0.00820 2.93039 R9 2.06884 0.00074 -0.00062 0.00277 0.00215 2.07099 R10 2.06660 0.00073 -0.00120 0.00360 0.00240 2.06901 R11 2.85228 0.00001 -0.01206 0.00389 -0.00800 2.84428 R12 2.07752 0.00060 -0.00053 0.00312 0.00258 2.08010 R13 2.06531 0.00078 0.00064 0.00294 0.00359 2.06890 R14 2.53988 -0.00680 -0.00437 -0.01333 -0.01733 2.52255 R15 2.05417 0.00009 -0.00098 0.00094 -0.00003 2.05414 R16 2.05416 0.00010 -0.00098 0.00095 -0.00003 2.05413 A1 1.90143 0.00276 -0.00248 0.02912 0.02639 1.92782 A2 1.94866 -0.00153 -0.00809 -0.00952 -0.01744 1.93122 A3 1.88667 -0.00042 -0.00048 0.00571 0.00511 1.89178 A4 1.95910 -0.00037 0.00431 -0.01068 -0.00626 1.95284 A5 1.91411 -0.00118 0.00957 -0.01385 -0.00445 1.90967 A6 1.85198 0.00063 -0.00241 -0.00160 -0.00414 1.84784 A7 1.96032 -0.00124 0.00294 0.00794 0.00990 1.97022 A8 1.91046 0.00053 -0.00972 0.01028 0.00061 1.91107 A9 1.89461 0.00027 -0.01419 0.00371 -0.01028 1.88433 A10 1.92545 0.00057 0.01529 -0.00802 0.00751 1.93296 A11 1.90763 0.00020 0.01136 -0.00923 0.00247 1.91010 A12 1.86254 -0.00030 -0.00598 -0.00525 -0.01185 1.85069 A13 1.96033 -0.00125 0.00295 0.00794 0.00991 1.97023 A14 1.92546 0.00058 0.01534 -0.00805 0.00752 1.93298 A15 1.90760 0.00021 0.01138 -0.00919 0.00253 1.91014 A16 1.91045 0.00054 -0.00979 0.01033 0.00059 1.91104 A17 1.89462 0.00027 -0.01418 0.00366 -0.01033 1.88429 A18 1.86254 -0.00030 -0.00599 -0.00526 -0.01186 1.85068 A19 1.90135 0.00277 -0.00251 0.02927 0.02650 1.92785 A20 1.88668 -0.00042 -0.00049 0.00570 0.00508 1.89176 A21 1.94872 -0.00154 -0.00805 -0.00963 -0.01751 1.93120 A22 1.91414 -0.00119 0.00960 -0.01386 -0.00443 1.90971 A23 1.95911 -0.00038 0.00431 -0.01073 -0.00629 1.95282 A24 1.85196 0.00063 -0.00244 -0.00157 -0.00413 1.84782 A25 2.05200 -0.00049 0.00670 0.00674 0.01239 2.06439 A26 2.10130 0.00018 0.00284 -0.00522 -0.00409 2.09721 A27 2.12502 0.00036 -0.00430 0.00237 -0.00364 2.12137 A28 2.05198 -0.00048 0.00667 0.00674 0.01236 2.06434 A29 2.10130 0.00018 0.00285 -0.00521 -0.00407 2.09723 A30 2.12504 0.00035 -0.00428 0.00236 -0.00364 2.12140 D1 0.83670 -0.00069 -0.00938 -0.04100 -0.05031 0.78638 D2 2.98172 -0.00042 0.00529 -0.03843 -0.03327 2.94844 D3 -1.27466 -0.00034 -0.01593 -0.03701 -0.05268 -1.32734 D4 3.01026 -0.00024 -0.01132 -0.04031 -0.05166 2.95860 D5 -1.12791 0.00003 0.00336 -0.03774 -0.03462 -1.16253 D6 0.89890 0.00011 -0.01787 -0.03631 -0.05402 0.84488 D7 -1.24228 -0.00059 -0.01918 -0.04413 -0.06332 -1.30560 D8 0.90274 -0.00032 -0.00450 -0.04157 -0.04628 0.85646 D9 2.92955 -0.00024 -0.02573 -0.04014 -0.06568 2.86386 D10 -0.88653 0.00045 0.00754 0.04508 0.05268 -0.83385 D11 2.15113 0.00102 0.04828 0.08666 0.13507 2.28620 D12 -3.05393 0.00066 0.01675 0.04350 0.06030 -2.99363 D13 -0.01627 0.00122 0.05749 0.08508 0.14270 0.12642 D14 1.17525 0.00088 0.01104 0.06110 0.07209 1.24733 D15 -2.07028 0.00145 0.05178 0.10268 0.15448 -1.91580 D16 0.00016 0.00000 0.00002 -0.00002 0.00000 0.00016 D17 2.13673 0.00023 0.00039 0.01302 0.01338 2.15011 D18 -2.10370 0.00032 0.00821 -0.00351 0.00485 -2.09885 D19 -2.13640 -0.00023 -0.00040 -0.01303 -0.01340 -2.14980 D20 0.00017 0.00000 -0.00003 0.00001 -0.00002 0.00015 D21 2.04293 0.00009 0.00779 -0.01652 -0.00855 2.03438 D22 2.10402 -0.00032 -0.00820 0.00351 -0.00484 2.09918 D23 -2.04260 -0.00009 -0.00783 0.01655 0.00854 -2.03406 D24 0.00016 0.00000 -0.00001 0.00002 0.00001 0.00017 D25 -0.83691 0.00069 0.00938 0.04099 0.05030 -0.78661 D26 1.24205 0.00059 0.01919 0.04418 0.06338 1.30543 D27 -3.01047 0.00024 0.01131 0.04032 0.05166 -2.95881 D28 -2.98194 0.00042 -0.00531 0.03843 0.03326 -2.94869 D29 -0.90298 0.00032 0.00450 0.04163 0.04634 -0.85665 D30 1.12768 -0.00003 -0.00338 0.03777 0.03462 1.16230 D31 1.27443 0.00034 0.01596 0.03701 0.05271 1.32714 D32 -2.92980 0.00024 0.02577 0.04021 0.06579 -2.86401 D33 -0.89913 -0.00011 0.01789 0.03635 0.05407 -0.84506 D34 0.88651 -0.00044 -0.00758 -0.04495 -0.05259 0.83392 D35 -2.15108 -0.00101 -0.04832 -0.08659 -0.13504 -2.28611 D36 -1.17524 -0.00088 -0.01106 -0.06103 -0.07204 -1.24728 D37 2.07036 -0.00144 -0.05180 -0.10267 -0.15449 1.91587 D38 3.05394 -0.00066 -0.01675 -0.04344 -0.06025 2.99369 D39 0.01635 -0.00123 -0.05749 -0.08508 -0.14270 -0.12634 D40 0.00003 0.00000 0.00001 0.00002 0.00002 0.00006 D41 -3.03612 -0.00056 -0.04211 -0.04169 -0.08356 -3.11968 D42 3.03612 0.00057 0.04213 0.04178 0.08366 3.11978 D43 -0.00004 0.00000 0.00001 0.00007 0.00008 0.00004 Item Value Threshold Converged? Maximum Force 0.006804 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.178933 0.001800 NO RMS Displacement 0.051116 0.001200 NO Predicted change in Energy=-1.147349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121591 -1.380737 0.349541 2 6 0 1.234659 -0.775478 -0.097177 3 6 0 1.232152 0.779376 -0.097375 4 6 0 -0.125780 1.380310 0.349344 5 6 0 -1.265105 0.665422 -0.326149 6 6 0 -1.263069 -0.669453 -0.326091 7 1 0 2.032527 1.169054 0.541836 8 1 0 2.036199 -1.162386 0.542255 9 1 0 1.450777 -1.139662 -1.106833 10 1 0 -0.143897 -2.459023 0.161327 11 1 0 -0.211731 -1.263583 1.440310 12 1 0 -0.215429 1.262980 1.440137 13 1 0 -0.151485 2.458504 0.161046 14 1 0 -2.052485 1.232897 -0.815615 15 1 0 -2.048682 -1.239395 -0.815527 16 1 0 1.446915 1.144038 -1.107147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550906 0.000000 3 C 2.588134 1.554855 0.000000 4 C 2.761050 2.587972 1.550696 0.000000 5 C 2.439457 2.894381 2.510302 1.505130 0.000000 6 C 1.505117 2.510437 2.894399 2.439502 1.334877 7 H 3.343446 2.196846 1.095920 2.177148 3.446944 8 H 2.177354 1.095919 2.196829 3.343153 3.872159 9 H 2.156729 1.094871 2.179337 3.310022 3.353179 10 H 1.094817 2.191248 3.528125 3.843977 3.355130 11 H 1.100740 2.166600 2.936486 2.861427 2.819758 12 H 2.861371 2.936222 2.166404 1.100741 2.139780 13 H 3.843982 3.527990 2.191051 1.094815 2.166253 14 H 3.452105 3.918551 3.392697 2.256336 1.087002 15 H 2.256334 3.392871 3.918552 3.452149 2.117029 16 H 3.310082 2.179365 1.094870 2.156516 2.862531 6 7 8 9 10 6 C 0.000000 7 H 3.872255 0.000000 8 H 3.447054 2.331443 0.000000 9 H 2.862799 2.895982 1.750065 0.000000 10 H 2.166260 4.247888 2.564993 2.427329 0.000000 11 H 2.139737 3.429529 2.422794 3.044212 1.751993 12 H 2.819824 2.422617 3.429056 3.877627 3.936214 13 H 3.355151 2.564682 4.247603 4.137821 4.917533 14 H 2.117014 4.305122 4.929355 4.241072 4.269356 15 H 1.087000 4.929435 4.305317 3.512979 2.463725 16 H 3.353031 1.750060 2.896097 2.283704 4.137845 11 12 13 14 15 11 H 0.000000 12 H 2.526565 0.000000 13 H 3.936251 1.751981 0.000000 14 H 3.835360 2.909312 2.463693 0.000000 15 H 2.909257 3.835455 4.269369 2.472296 0.000000 16 H 3.877793 3.044042 2.427142 3.512647 4.240872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383631 -0.021262 0.370075 2 6 0 0.712152 1.252170 -0.206811 3 6 0 -0.840522 1.169842 -0.206860 4 6 0 -1.373561 -0.167179 0.370117 5 6 0 -0.597992 -1.328666 -0.191007 6 6 0 0.735019 -1.258113 -0.191064 7 1 0 -1.273811 2.007600 0.351228 8 1 0 1.054366 2.130972 0.351431 9 1 0 1.069934 1.387341 -1.232708 10 1 0 2.462589 -0.006410 0.185000 11 1 0 1.265708 -0.010640 1.464429 12 1 0 -1.257334 -0.144031 1.464460 13 1 0 -2.448066 -0.266413 0.185157 14 1 0 -1.122017 -2.188059 -0.601390 15 1 0 1.346821 -2.057358 -0.601520 16 1 0 -1.210557 1.266242 -1.232785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6619240 4.5649333 2.6338711 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8027610839 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= 140 RedAO= T EigKep= 1.83D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.002410 -0.000076 -0.026980 Ang= -3.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653264740 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560565 -0.001034280 0.001003637 2 6 0.000203816 -0.000836382 -0.000297628 3 6 0.000255210 0.000815050 -0.000329705 4 6 0.001481037 0.001062937 0.001042786 5 6 -0.001174760 0.001643072 -0.000674021 6 6 -0.001160706 -0.001638569 -0.000669101 7 1 -0.000491672 -0.000305959 0.000616072 8 1 -0.000499654 0.000298621 0.000619223 9 1 -0.000028922 0.000315197 -0.000344164 10 1 0.000626203 0.000255892 -0.000867346 11 1 -0.000433418 -0.000180377 0.000133324 12 1 -0.000441673 0.000175786 0.000130691 13 1 0.000621718 -0.000250548 -0.000866654 14 1 -0.000250245 0.000494272 0.000424232 15 1 -0.000250658 -0.000494036 0.000424867 16 1 -0.000016841 -0.000320677 -0.000346213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643072 RMS 0.000726713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002991787 RMS 0.000510139 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.32D-03 DEPred=-1.15D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 1.9104D+00 1.3896D+00 Trust test= 1.15D+00 RLast= 4.63D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.01075 0.01383 0.02144 0.02322 Eigenvalues --- 0.03555 0.03778 0.04377 0.04793 0.05443 Eigenvalues --- 0.05636 0.05865 0.06171 0.07033 0.07792 Eigenvalues --- 0.08438 0.08948 0.09247 0.09713 0.10452 Eigenvalues --- 0.11924 0.12542 0.15667 0.15994 0.19461 Eigenvalues --- 0.20430 0.21892 0.24996 0.34796 0.34853 Eigenvalues --- 0.34894 0.35313 0.35330 0.35595 0.35660 Eigenvalues --- 0.35661 0.35711 0.35764 0.37777 0.44618 Eigenvalues --- 0.45800 0.69156 RFO step: Lambda=-2.25403223D-04 EMin= 5.59314635D-03 Quartic linear search produced a step of 0.32528. Iteration 1 RMS(Cart)= 0.02877071 RMS(Int)= 0.00043924 Iteration 2 RMS(Cart)= 0.00049687 RMS(Int)= 0.00016211 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93079 -0.00024 0.00283 -0.00365 -0.00086 2.92992 R2 2.84426 0.00160 -0.00261 0.00433 0.00177 2.84603 R3 2.06890 -0.00012 0.00117 -0.00058 0.00058 2.06949 R4 2.08010 0.00015 0.00084 0.00035 0.00119 2.08129 R5 2.93825 0.00032 -0.00733 0.00238 -0.00505 2.93320 R6 2.07099 -0.00011 0.00070 -0.00070 -0.00001 2.07098 R7 2.06901 0.00021 0.00078 0.00031 0.00109 2.07010 R8 2.93039 -0.00015 0.00267 -0.00207 0.00056 2.93095 R9 2.07099 -0.00011 0.00070 -0.00070 0.00000 2.07099 R10 2.06901 0.00021 0.00078 0.00032 0.00110 2.07011 R11 2.84428 0.00159 -0.00260 0.00427 0.00171 2.84600 R12 2.08010 0.00015 0.00084 0.00034 0.00118 2.08128 R13 2.06890 -0.00011 0.00117 -0.00057 0.00060 2.06950 R14 2.52255 0.00299 -0.00564 0.00604 0.00051 2.52306 R15 2.05414 0.00025 -0.00001 0.00056 0.00055 2.05469 R16 2.05413 0.00025 -0.00001 0.00056 0.00055 2.05469 A1 1.92782 0.00028 0.00858 0.00390 0.01216 1.93998 A2 1.93122 -0.00043 -0.00567 -0.00436 -0.00988 1.92134 A3 1.89178 0.00005 0.00166 0.00395 0.00562 1.89740 A4 1.95284 0.00014 -0.00203 -0.00266 -0.00450 1.94834 A5 1.90967 -0.00031 -0.00145 -0.00270 -0.00425 1.90542 A6 1.84784 0.00026 -0.00135 0.00198 0.00059 1.84843 A7 1.97022 0.00046 0.00322 0.00550 0.00820 1.97842 A8 1.91107 -0.00047 0.00020 -0.00509 -0.00476 1.90631 A9 1.88433 0.00016 -0.00334 0.00382 0.00063 1.88496 A10 1.93296 -0.00009 0.00244 -0.00446 -0.00183 1.93113 A11 1.91010 -0.00042 0.00080 -0.00395 -0.00303 1.90706 A12 1.85069 0.00037 -0.00385 0.00432 0.00037 1.85106 A13 1.97023 0.00045 0.00322 0.00537 0.00807 1.97830 A14 1.93298 -0.00010 0.00245 -0.00451 -0.00188 1.93111 A15 1.91014 -0.00042 0.00082 -0.00401 -0.00308 1.90706 A16 1.91104 -0.00046 0.00019 -0.00497 -0.00465 1.90639 A17 1.88429 0.00017 -0.00336 0.00399 0.00078 1.88507 A18 1.85068 0.00037 -0.00386 0.00429 0.00034 1.85102 A19 1.92785 0.00027 0.00862 0.00360 0.01190 1.93975 A20 1.89176 0.00005 0.00165 0.00403 0.00570 1.89746 A21 1.93120 -0.00042 -0.00570 -0.00418 -0.00972 1.92148 A22 1.90971 -0.00031 -0.00144 -0.00276 -0.00430 1.90541 A23 1.95282 0.00014 -0.00205 -0.00261 -0.00446 1.94836 A24 1.84782 0.00026 -0.00134 0.00203 0.00064 1.84846 A25 2.06439 -0.00038 0.00403 0.00379 0.00722 2.07161 A26 2.09721 -0.00024 -0.00133 -0.00481 -0.00645 2.09076 A27 2.12137 0.00061 -0.00118 0.00093 -0.00056 2.12081 A28 2.06434 -0.00037 0.00402 0.00395 0.00737 2.07171 A29 2.09723 -0.00024 -0.00132 -0.00488 -0.00651 2.09072 A30 2.12140 0.00060 -0.00118 0.00085 -0.00065 2.12075 D1 0.78638 -0.00016 -0.01637 -0.01436 -0.03077 0.75561 D2 2.94844 -0.00031 -0.01082 -0.02003 -0.03090 2.91754 D3 -1.32734 -0.00003 -0.01713 -0.01551 -0.03261 -1.35995 D4 2.95860 -0.00008 -0.01680 -0.01809 -0.03498 2.92362 D5 -1.16253 -0.00023 -0.01126 -0.02377 -0.03510 -1.19763 D6 0.84488 0.00005 -0.01757 -0.01925 -0.03681 0.80806 D7 -1.30560 0.00002 -0.02060 -0.01583 -0.03649 -1.34209 D8 0.85646 -0.00013 -0.01505 -0.02150 -0.03661 0.81985 D9 2.86386 0.00015 -0.02137 -0.01699 -0.03832 2.82554 D10 -0.83385 0.00060 0.01714 0.01590 0.03313 -0.80072 D11 2.28620 0.00030 0.04394 0.01137 0.05535 2.34155 D12 -2.99363 0.00085 0.01962 0.02060 0.04028 -2.95335 D13 0.12642 0.00055 0.04642 0.01607 0.06250 0.18892 D14 1.24733 0.00064 0.02345 0.02146 0.04489 1.29222 D15 -1.91580 0.00034 0.05025 0.01693 0.06711 -1.84869 D16 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D17 2.15011 -0.00035 0.00435 -0.00597 -0.00161 2.14849 D18 -2.09885 -0.00022 0.00158 -0.00578 -0.00413 -2.10297 D19 -2.14980 0.00036 -0.00436 0.00601 0.00165 -2.14815 D20 0.00015 0.00000 -0.00001 0.00003 0.00003 0.00017 D21 2.03438 0.00014 -0.00278 0.00022 -0.00249 2.03189 D22 2.09918 0.00021 -0.00157 0.00572 0.00407 2.10325 D23 -2.03406 -0.00014 0.00278 -0.00026 0.00245 -2.03161 D24 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00011 D25 -0.78661 0.00016 0.01636 0.01437 0.03078 -0.75583 D26 1.30543 -0.00003 0.02062 0.01564 0.03632 1.34175 D27 -2.95881 0.00008 0.01680 0.01812 0.03500 -2.92381 D28 -2.94869 0.00031 0.01082 0.02011 0.03098 -2.91771 D29 -0.85665 0.00012 0.01507 0.02139 0.03652 -0.82013 D30 1.16230 0.00024 0.01126 0.02386 0.03520 1.19750 D31 1.32714 0.00003 0.01715 0.01548 0.03258 1.35972 D32 -2.86401 -0.00016 0.02140 0.01675 0.03812 -2.82588 D33 -0.84506 -0.00005 0.01759 0.01923 0.03681 -0.80825 D34 0.83392 -0.00061 -0.01711 -0.01614 -0.03334 0.80058 D35 -2.28611 -0.00031 -0.04393 -0.01150 -0.05546 -2.34157 D36 -1.24728 -0.00064 -0.02343 -0.02159 -0.04500 -1.29228 D37 1.91587 -0.00034 -0.05025 -0.01694 -0.06712 1.84875 D38 2.99369 -0.00085 -0.01960 -0.02078 -0.04045 2.95324 D39 -0.12634 -0.00056 -0.04642 -0.01614 -0.06257 -0.18891 D40 0.00006 -0.00001 0.00001 -0.00007 -0.00005 0.00000 D41 -3.11968 0.00031 -0.02718 0.00461 -0.02260 3.14091 D42 3.11978 -0.00032 0.02721 -0.00485 0.02239 -3.14102 D43 0.00004 0.00000 0.00003 -0.00018 -0.00015 -0.00011 Item Value Threshold Converged? Maximum Force 0.002992 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.106881 0.001800 NO RMS Displacement 0.028705 0.001200 NO Predicted change in Energy=-1.894816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118770 -1.390822 0.332667 2 6 0 1.239470 -0.774228 -0.090284 3 6 0 1.237157 0.777951 -0.090531 4 6 0 -0.123387 1.390678 0.332629 5 6 0 -1.271611 0.665628 -0.318550 6 6 0 -1.269368 -0.669517 -0.318519 7 1 0 2.026564 1.165614 0.563375 8 1 0 2.029904 -1.159356 0.563873 9 1 0 1.476426 -1.135495 -1.096934 10 1 0 -0.132810 -2.461880 0.104768 11 1 0 -0.216346 -1.313745 1.426994 12 1 0 -0.220750 1.313324 1.426952 13 1 0 -0.140852 2.461677 0.104658 14 1 0 -2.079325 1.232592 -0.775010 15 1 0 -2.075254 -1.239157 -0.774877 16 1 0 1.472929 1.139599 -1.097329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550449 0.000000 3 C 2.592530 1.552181 0.000000 4 C 2.781504 2.592885 1.550993 0.000000 5 C 2.445835 2.903587 2.521612 1.506038 0.000000 6 C 1.506054 2.521373 2.903414 2.445745 1.335147 7 H 3.345302 2.193119 1.095918 2.173979 3.450468 8 H 2.173438 1.095915 2.193138 3.345566 3.874175 9 H 2.157221 1.095448 2.175172 3.314303 3.376631 10 H 1.095126 2.183888 3.522990 3.859302 3.355200 11 H 1.101369 2.170855 2.964919 2.918935 2.842257 12 H 2.918949 2.965151 2.171376 1.101366 2.137895 13 H 3.859303 3.523403 2.184477 1.095132 2.164143 14 H 3.457314 3.938347 3.416762 2.253342 1.087293 15 H 2.253328 3.416464 3.938163 3.457223 2.117140 16 H 3.313823 2.175172 1.095454 2.157787 2.891996 6 7 8 9 10 6 C 0.000000 7 H 3.874094 0.000000 8 H 3.450181 2.324972 0.000000 9 H 2.891790 2.890394 1.750767 0.000000 10 H 2.164139 4.246402 2.566063 2.406870 0.000000 11 H 2.137919 3.453072 2.411318 3.044251 1.753133 12 H 2.842169 2.412054 3.453187 3.904757 4.001009 13 H 3.355146 2.566689 4.246756 4.122992 4.923563 14 H 2.117176 4.319037 4.939614 4.284255 4.267558 15 H 1.087293 4.939509 4.318674 3.567759 2.458031 16 H 3.376335 1.750750 2.890503 2.275097 4.122388 11 12 13 14 15 11 H 0.000000 12 H 2.627073 0.000000 13 H 4.001010 1.753157 0.000000 14 H 3.847511 2.882613 2.458077 0.000000 15 H 2.882592 3.847388 4.267513 2.471752 0.000000 16 H 3.904453 3.044787 2.407686 3.568059 4.283930 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 0.225910 -1.375430 0.353389 2 6 0 1.363657 -0.477198 -0.196703 3 6 0 1.009059 1.033936 -0.196923 4 6 0 -0.409949 1.332419 0.353441 5 6 0 -1.418771 0.352733 -0.185671 6 6 0 -1.113526 -0.947052 -0.185687 7 1 0 1.746846 1.604024 0.379019 8 1 0 2.277880 -0.659491 0.379488 9 1 0 1.582326 -0.797313 -1.221260 10 1 0 0.434350 -2.426642 0.127986 11 1 0 0.214985 -1.298692 1.452027 12 1 0 -0.385613 1.258805 1.452075 13 1 0 -0.691065 2.366573 0.128026 14 1 0 -2.372745 0.712497 -0.563442 15 1 0 -1.807718 -1.693808 -0.563387 16 1 0 1.062470 1.417594 -1.221606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6515521 4.5513340 2.6084827 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4320843006 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= 140 RedAO= T EigKep= 1.85D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.767040 -0.000924 0.000729 0.641598 Ang= -79.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653514943 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263759 -0.001121497 0.000804178 2 6 -0.000006306 -0.001495519 -0.000287534 3 6 -0.000175190 0.001582533 -0.000212426 4 6 0.001447232 0.001043858 0.000722000 5 6 -0.000720121 0.001283294 -0.000395234 6 6 -0.000748910 -0.001299648 -0.000401920 7 1 -0.000387944 -0.000125202 0.000292684 8 1 -0.000370399 0.000132573 0.000284047 9 1 -0.000232969 0.000229620 0.000053086 10 1 0.000165848 0.000223309 -0.000284991 11 1 -0.000043798 -0.000111819 -0.000218793 12 1 -0.000022216 0.000110012 -0.000222535 13 1 0.000188827 -0.000233057 -0.000291546 14 1 -0.000049206 0.000171290 0.000050599 15 1 -0.000046390 -0.000174499 0.000046420 16 1 -0.000262216 -0.000215248 0.000061965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582533 RMS 0.000613777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249550 RMS 0.000379125 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.50D-04 DEPred=-1.89D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.3371D+00 7.1249D-01 Trust test= 1.32D+00 RLast= 2.37D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00398 0.01073 0.01372 0.02143 0.02311 Eigenvalues --- 0.03535 0.03720 0.04338 0.04730 0.05435 Eigenvalues --- 0.05608 0.05850 0.06006 0.07010 0.07853 Eigenvalues --- 0.08497 0.09013 0.09333 0.09798 0.10359 Eigenvalues --- 0.11986 0.12568 0.15676 0.16000 0.19584 Eigenvalues --- 0.20555 0.22170 0.25112 0.34743 0.34853 Eigenvalues --- 0.34896 0.35330 0.35367 0.35595 0.35660 Eigenvalues --- 0.35673 0.35702 0.35764 0.38234 0.44783 Eigenvalues --- 0.45252 0.66540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.31020345D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47806 -0.47806 Iteration 1 RMS(Cart)= 0.01579466 RMS(Int)= 0.00013593 Iteration 2 RMS(Cart)= 0.00015213 RMS(Int)= 0.00006099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92992 -0.00046 -0.00041 -0.00020 -0.00061 2.92931 R2 2.84603 0.00112 0.00085 0.00232 0.00317 2.84920 R3 2.06949 -0.00016 0.00028 -0.00039 -0.00011 2.06937 R4 2.08129 -0.00022 0.00057 -0.00099 -0.00042 2.08086 R5 2.93320 0.00137 -0.00242 0.00437 0.00194 2.93514 R6 2.07098 -0.00014 0.00000 -0.00030 -0.00030 2.07068 R7 2.07010 -0.00017 0.00052 -0.00088 -0.00036 2.06973 R8 2.93095 -0.00071 0.00027 -0.00536 -0.00510 2.92586 R9 2.07099 -0.00015 0.00000 -0.00032 -0.00032 2.07066 R10 2.07011 -0.00018 0.00053 -0.00093 -0.00040 2.06971 R11 2.84600 0.00113 0.00082 0.00249 0.00332 2.84932 R12 2.08128 -0.00023 0.00056 -0.00101 -0.00045 2.08083 R13 2.06950 -0.00017 0.00029 -0.00044 -0.00015 2.06935 R14 2.52306 0.00225 0.00024 0.00180 0.00206 2.52512 R15 2.05469 0.00010 0.00026 0.00006 0.00032 2.05501 R16 2.05469 0.00011 0.00026 0.00007 0.00033 2.05502 A1 1.93998 -0.00040 0.00581 -0.00182 0.00382 1.94380 A2 1.92134 0.00007 -0.00472 0.00144 -0.00321 1.91813 A3 1.89740 0.00007 0.00269 0.00062 0.00333 1.90074 A4 1.94834 0.00017 -0.00215 -0.00099 -0.00305 1.94529 A5 1.90542 0.00010 -0.00203 0.00072 -0.00134 1.90408 A6 1.84843 0.00002 0.00028 0.00018 0.00045 1.84888 A7 1.97842 0.00044 0.00392 0.00183 0.00557 1.98398 A8 1.90631 -0.00033 -0.00228 -0.00063 -0.00284 1.90347 A9 1.88496 -0.00008 0.00030 -0.00036 0.00000 1.88496 A10 1.93113 -0.00006 -0.00087 -0.00084 -0.00163 1.92950 A11 1.90706 -0.00025 -0.00145 -0.00178 -0.00321 1.90385 A12 1.85106 0.00026 0.00018 0.00180 0.00194 1.85300 A13 1.97830 0.00048 0.00386 0.00228 0.00595 1.98424 A14 1.93111 -0.00005 -0.00090 -0.00078 -0.00159 1.92952 A15 1.90706 -0.00025 -0.00147 -0.00159 -0.00304 1.90402 A16 1.90639 -0.00035 -0.00222 -0.00099 -0.00315 1.90324 A17 1.88507 -0.00011 0.00037 -0.00084 -0.00040 1.88467 A18 1.85102 0.00027 0.00016 0.00189 0.00202 1.85304 A19 1.93975 -0.00036 0.00569 -0.00088 0.00464 1.94439 A20 1.89746 0.00006 0.00272 0.00035 0.00309 1.90056 A21 1.92148 0.00003 -0.00465 0.00075 -0.00382 1.91766 A22 1.90541 0.00009 -0.00206 0.00089 -0.00119 1.90422 A23 1.94836 0.00017 -0.00213 -0.00113 -0.00317 1.94518 A24 1.84846 0.00003 0.00031 0.00012 0.00040 1.84887 A25 2.07161 0.00003 0.00345 0.00207 0.00530 2.07691 A26 2.09076 -0.00015 -0.00308 -0.00108 -0.00411 2.08665 A27 2.12081 0.00013 -0.00027 -0.00099 -0.00121 2.11961 A28 2.07171 -0.00001 0.00352 0.00158 0.00488 2.07659 A29 2.09072 -0.00014 -0.00311 -0.00085 -0.00391 2.08680 A30 2.12075 0.00015 -0.00031 -0.00072 -0.00098 2.11978 D1 0.75561 -0.00009 -0.01471 -0.00352 -0.01827 0.73734 D2 2.91754 -0.00009 -0.01477 -0.00379 -0.01859 2.89895 D3 -1.35995 0.00000 -0.01559 -0.00219 -0.01778 -1.37773 D4 2.92362 -0.00011 -0.01672 -0.00504 -0.02180 2.90182 D5 -1.19763 -0.00011 -0.01678 -0.00531 -0.02212 -1.21975 D6 0.80806 -0.00002 -0.01760 -0.00371 -0.02131 0.78675 D7 -1.34209 -0.00001 -0.01744 -0.00367 -0.02114 -1.36323 D8 0.81985 -0.00001 -0.01750 -0.00395 -0.02147 0.79838 D9 2.82554 0.00008 -0.01832 -0.00235 -0.02066 2.80489 D10 -0.80072 0.00031 0.01584 0.00410 0.01997 -0.78075 D11 2.34155 0.00012 0.02646 -0.00175 0.02472 2.36628 D12 -2.95335 0.00039 0.01926 0.00428 0.02356 -2.92978 D13 0.18892 0.00020 0.02988 -0.00157 0.02832 0.21724 D14 1.29222 0.00021 0.02146 0.00419 0.02563 1.31786 D15 -1.84869 0.00002 0.03208 -0.00165 0.03039 -1.81831 D16 0.00017 0.00000 0.00001 0.00002 0.00003 0.00020 D17 2.14849 -0.00016 -0.00077 -0.00020 -0.00097 2.14752 D18 -2.10297 0.00000 -0.00197 0.00070 -0.00123 -2.10420 D19 -2.14815 0.00015 0.00079 0.00015 0.00094 -2.14721 D20 0.00017 -0.00001 0.00001 -0.00007 -0.00006 0.00011 D21 2.03189 0.00015 -0.00119 0.00083 -0.00032 2.03157 D22 2.10325 0.00001 0.00195 -0.00049 0.00142 2.10467 D23 -2.03161 -0.00014 0.00117 -0.00072 0.00042 -2.03119 D24 0.00011 0.00001 -0.00003 0.00019 0.00016 0.00027 D25 -0.75583 0.00009 0.01471 0.00333 0.01808 -0.73775 D26 1.34175 0.00002 0.01736 0.00412 0.02150 1.36325 D27 -2.92381 0.00011 0.01673 0.00486 0.02163 -2.90218 D28 -2.91771 0.00009 0.01481 0.00347 0.01831 -2.89940 D29 -0.82013 0.00002 0.01746 0.00426 0.02173 -0.79840 D30 1.19750 0.00010 0.01683 0.00500 0.02186 1.21936 D31 1.35972 0.00001 0.01558 0.00220 0.01778 1.37750 D32 -2.82588 -0.00006 0.01822 0.00299 0.02120 -2.80468 D33 -0.80825 0.00003 0.01759 0.00374 0.02133 -0.78692 D34 0.80058 -0.00029 -0.01594 -0.00316 -0.01914 0.78144 D35 -2.34157 -0.00009 -0.02651 0.00224 -0.02429 -2.36586 D36 -1.29228 -0.00019 -0.02151 -0.00362 -0.02512 -1.31741 D37 1.84875 0.00000 -0.03209 0.00178 -0.03027 1.81848 D38 2.95324 -0.00039 -0.01934 -0.00365 -0.02302 2.93022 D39 -0.18891 -0.00020 -0.02991 0.00175 -0.02817 -0.21708 D40 0.00000 0.00001 -0.00003 0.00010 0.00006 0.00007 D41 3.14091 0.00021 -0.01080 0.00604 -0.00478 3.13612 D42 -3.14102 -0.00018 0.01070 -0.00541 0.00531 -3.13571 D43 -0.00011 0.00001 -0.00007 0.00054 0.00046 0.00035 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.061109 0.001800 NO RMS Displacement 0.015776 0.001200 NO Predicted change in Energy=-4.873127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117045 -1.399359 0.324882 2 6 0 1.240687 -0.774411 -0.086081 3 6 0 1.237754 0.778795 -0.086218 4 6 0 -0.120486 1.398325 0.324376 5 6 0 -1.274368 0.665925 -0.312483 6 6 0 -1.272780 -0.670311 -0.312320 7 1 0 2.021469 1.165027 0.575053 8 1 0 2.025790 -1.157551 0.575353 9 1 0 1.487437 -1.132110 -1.091443 10 1 0 -0.128156 -2.465119 0.073485 11 1 0 -0.217355 -1.346082 1.420153 12 1 0 -0.220201 1.344906 1.419679 13 1 0 -0.134788 2.464005 0.072855 14 1 0 -2.090012 1.232204 -0.755916 15 1 0 -2.086839 -1.238796 -0.755853 16 1 0 1.482866 1.137416 -1.091637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550125 0.000000 3 C 2.597853 1.553209 0.000000 4 C 2.797686 2.596546 1.548296 0.000000 5 C 2.451740 2.907117 2.524816 1.507795 0.000000 6 C 1.507733 2.525775 2.907544 2.452024 1.336237 7 H 3.348418 2.192747 1.095748 2.169156 3.449546 8 H 2.170933 1.095755 2.192741 3.346938 3.873547 9 H 2.156795 1.095256 2.173563 3.315579 3.386337 10 H 1.095066 2.181212 3.523378 3.871590 3.356518 11 H 1.101144 2.172887 2.983555 2.956668 2.857880 12 H 2.956384 2.982115 2.171138 1.101129 2.138380 13 H 3.871616 3.522007 2.179245 1.095053 2.163382 14 H 3.462058 3.945724 3.424632 2.252479 1.087465 15 H 2.252522 3.425883 3.946137 3.462347 2.117698 16 H 3.316846 2.173678 1.095242 2.154971 2.903743 6 7 8 9 10 6 C 0.000000 7 H 3.874013 0.000000 8 H 3.450498 2.322583 0.000000 9 H 2.905011 2.887774 1.751765 0.000000 10 H 2.163411 4.248579 2.569259 2.396687 0.000000 11 H 2.138235 3.468746 2.404357 3.043060 1.753202 12 H 2.858119 2.402256 3.466937 3.918848 4.041906 13 H 3.356684 2.566903 4.246914 4.113302 4.929129 14 H 2.117595 4.322068 4.941967 4.301244 4.266964 15 H 1.087468 4.942456 4.323474 3.591580 2.455221 16 H 3.386561 1.751774 2.887992 2.269531 4.114749 11 12 13 14 15 11 H 0.000000 12 H 2.690989 0.000000 13 H 4.042128 1.753172 0.000000 14 H 3.858715 2.870907 2.455015 0.000000 15 H 2.870798 3.859118 4.267082 2.471001 0.000000 16 H 3.920153 3.041413 2.394302 3.589867 4.301386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401822 0.038180 0.344555 2 6 0 0.657995 1.287905 -0.191911 3 6 0 -0.888276 1.141265 -0.191626 4 6 0 -1.383538 -0.224150 0.344635 5 6 0 -0.542502 -1.359740 -0.181234 6 6 0 0.787854 -1.234507 -0.181346 7 1 0 -1.350735 1.944213 0.393241 8 1 0 0.961478 2.163435 0.392917 9 1 0 1.000060 1.471691 -1.216020 10 1 0 2.466193 0.102296 0.095209 11 1 0 1.348610 0.036130 1.444411 12 1 0 -1.330567 -0.215734 1.444457 13 1 0 -2.441168 -0.360433 0.095665 14 1 0 -1.027397 -2.262125 -0.546141 15 1 0 1.432709 -2.030330 -0.546607 16 1 0 -1.259307 1.257140 -1.215572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6336465 4.5512903 2.5938344 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1877820702 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= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.753626 -0.000334 0.000126 -0.657303 Ang= -82.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653571934 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505488 -0.000255065 0.000210791 2 6 -0.000176927 -0.000959639 0.000019631 3 6 0.000389751 0.000645039 -0.000184520 4 6 -0.000115690 0.000551693 0.000430045 5 6 -0.000133289 0.000351095 -0.000153945 6 6 -0.000043300 -0.000310336 -0.000152618 7 1 -0.000071123 -0.000068102 0.000023966 8 1 -0.000130660 0.000042148 0.000048582 9 1 -0.000161651 0.000040104 0.000061689 10 1 0.000053089 0.000086691 -0.000068207 11 1 0.000070210 -0.000045581 -0.000129972 12 1 -0.000012254 0.000060614 -0.000103331 13 1 -0.000022481 -0.000052830 -0.000038329 14 1 -0.000031422 -0.000008054 -0.000003369 15 1 -0.000036165 0.000015509 0.000011032 16 1 -0.000083577 -0.000093287 0.000028553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959639 RMS 0.000243625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798350 RMS 0.000147837 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.70D-05 DEPred=-4.87D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.3371D+00 3.7600D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00334 0.01075 0.01361 0.02143 0.02308 Eigenvalues --- 0.03526 0.03665 0.04320 0.04702 0.05432 Eigenvalues --- 0.05574 0.05846 0.05964 0.06959 0.08119 Eigenvalues --- 0.08715 0.09102 0.09389 0.09869 0.10502 Eigenvalues --- 0.12044 0.12615 0.15749 0.16000 0.19672 Eigenvalues --- 0.20623 0.22304 0.25124 0.34555 0.34853 Eigenvalues --- 0.34899 0.35331 0.35367 0.35596 0.35660 Eigenvalues --- 0.35670 0.35690 0.35765 0.37210 0.44886 Eigenvalues --- 0.45715 0.63887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.23142426D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08112 0.01603 -0.09715 Iteration 1 RMS(Cart)= 0.00492576 RMS(Int)= 0.00002299 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00001964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92931 -0.00047 -0.00013 -0.00575 -0.00589 2.92342 R2 2.84920 0.00032 0.00043 0.00093 0.00136 2.85057 R3 2.06937 -0.00007 0.00005 -0.00018 -0.00013 2.06924 R4 2.08086 -0.00014 0.00008 -0.00046 -0.00038 2.08048 R5 2.93514 0.00080 -0.00033 0.00216 0.00183 2.93697 R6 2.07068 -0.00008 -0.00003 -0.00019 -0.00021 2.07046 R7 2.06973 -0.00011 0.00008 -0.00036 -0.00028 2.06945 R8 2.92586 0.00036 -0.00036 0.00510 0.00474 2.93060 R9 2.07066 -0.00006 -0.00003 -0.00013 -0.00016 2.07050 R10 2.06971 -0.00008 0.00007 -0.00027 -0.00020 2.06951 R11 2.84932 0.00026 0.00044 0.00058 0.00102 2.85034 R12 2.08083 -0.00010 0.00008 -0.00036 -0.00028 2.08055 R13 2.06935 -0.00004 0.00005 -0.00010 -0.00006 2.06929 R14 2.52512 0.00059 0.00022 0.00045 0.00067 2.52580 R15 2.05501 0.00002 0.00008 0.00002 0.00010 2.05511 R16 2.05502 0.00001 0.00008 0.00001 0.00009 2.05510 A1 1.94380 -0.00018 0.00149 0.00007 0.00151 1.94531 A2 1.91813 -0.00001 -0.00122 -0.00038 -0.00157 1.91656 A3 1.90074 0.00003 0.00082 0.00006 0.00088 1.90162 A4 1.94529 0.00008 -0.00069 -0.00060 -0.00126 1.94403 A5 1.90408 0.00009 -0.00052 0.00082 0.00029 1.90437 A6 1.84888 0.00000 0.00009 0.00005 0.00014 1.84902 A7 1.98398 0.00017 0.00125 0.00104 0.00223 1.98621 A8 1.90347 -0.00010 -0.00069 -0.00022 -0.00089 1.90257 A9 1.88496 -0.00010 0.00006 -0.00081 -0.00073 1.88423 A10 1.92950 -0.00001 -0.00031 -0.00033 -0.00061 1.92890 A11 1.90385 -0.00006 -0.00056 -0.00048 -0.00102 1.90283 A12 1.85300 0.00009 0.00019 0.00077 0.00095 1.85395 A13 1.98424 0.00008 0.00127 0.00020 0.00141 1.98565 A14 1.92952 -0.00002 -0.00031 -0.00035 -0.00063 1.92889 A15 1.90402 -0.00007 -0.00055 -0.00097 -0.00151 1.90251 A16 1.90324 -0.00002 -0.00071 0.00057 -0.00011 1.90313 A17 1.88467 -0.00002 0.00004 -0.00007 -0.00001 1.88466 A18 1.85304 0.00006 0.00020 0.00066 0.00084 1.85388 A19 1.94439 -0.00032 0.00153 -0.00192 -0.00044 1.94395 A20 1.90056 0.00008 0.00080 0.00068 0.00150 1.90206 A21 1.91766 0.00014 -0.00125 0.00116 -0.00008 1.91758 A22 1.90422 0.00009 -0.00051 0.00041 -0.00011 1.90411 A23 1.94518 0.00007 -0.00069 -0.00028 -0.00094 1.94424 A24 1.84887 -0.00005 0.00010 0.00008 0.00016 1.84903 A25 2.07691 0.00006 0.00113 0.00033 0.00139 2.07830 A26 2.08665 -0.00001 -0.00096 0.00012 -0.00082 2.08583 A27 2.11961 -0.00005 -0.00015 -0.00044 -0.00057 2.11904 A28 2.07659 0.00016 0.00111 0.00129 0.00233 2.07892 A29 2.08680 -0.00005 -0.00095 -0.00034 -0.00127 2.08553 A30 2.11978 -0.00011 -0.00014 -0.00095 -0.00107 2.11871 D1 0.73734 -0.00004 -0.00447 -0.00053 -0.00501 0.73233 D2 2.89895 0.00000 -0.00451 -0.00038 -0.00490 2.89405 D3 -1.37773 0.00000 -0.00461 -0.00002 -0.00463 -1.38236 D4 2.90182 -0.00006 -0.00517 -0.00152 -0.00670 2.89512 D5 -1.21975 -0.00003 -0.00520 -0.00137 -0.00659 -1.22634 D6 0.78675 -0.00002 -0.00531 -0.00102 -0.00632 0.78043 D7 -1.36323 -0.00005 -0.00526 -0.00164 -0.00691 -1.37014 D8 0.79838 -0.00002 -0.00530 -0.00149 -0.00679 0.79159 D9 2.80489 -0.00001 -0.00540 -0.00113 -0.00653 2.79836 D10 -0.78075 -0.00001 0.00484 -0.00024 0.00462 -0.77613 D11 2.36628 -0.00003 0.00738 -0.00094 0.00645 2.37273 D12 -2.92978 0.00007 0.00583 0.00064 0.00647 -2.92331 D13 0.21724 0.00005 0.00837 -0.00007 0.00831 0.22555 D14 1.31786 -0.00002 0.00644 0.00042 0.00686 1.32472 D15 -1.81831 -0.00005 0.00898 -0.00028 0.00870 -1.80961 D16 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D17 2.14752 0.00001 -0.00024 0.00039 0.00015 2.14768 D18 -2.10420 0.00003 -0.00050 0.00041 -0.00008 -2.10428 D19 -2.14721 0.00001 0.00024 -0.00047 -0.00024 -2.14745 D20 0.00011 0.00002 0.00000 0.00016 0.00016 0.00027 D21 2.03157 0.00004 -0.00027 0.00019 -0.00007 2.03150 D22 2.10467 -0.00006 0.00051 -0.00093 -0.00043 2.10424 D23 -2.03119 -0.00005 0.00027 -0.00030 -0.00004 -2.03123 D24 0.00027 -0.00003 0.00001 -0.00027 -0.00027 0.00000 D25 -0.73775 0.00003 0.00446 0.00127 0.00574 -0.73201 D26 1.36325 0.00000 0.00527 0.00103 0.00631 1.36956 D27 -2.90218 0.00006 0.00516 0.00214 0.00731 -2.89486 D28 -2.89940 0.00002 0.00450 0.00114 0.00565 -2.89375 D29 -0.79840 -0.00001 0.00531 0.00090 0.00622 -0.79218 D30 1.21936 0.00006 0.00519 0.00202 0.00722 1.22658 D31 1.37750 -0.00002 0.00461 0.00011 0.00472 1.38222 D32 -2.80468 -0.00006 0.00542 -0.00013 0.00529 -2.79939 D33 -0.78692 0.00001 0.00531 0.00099 0.00629 -0.78063 D34 0.78144 -0.00007 -0.00479 -0.00185 -0.00665 0.77479 D35 -2.36586 -0.00006 -0.00736 -0.00019 -0.00755 -2.37341 D36 -1.31741 -0.00003 -0.00641 -0.00176 -0.00817 -1.32557 D37 1.81848 -0.00002 -0.00898 -0.00011 -0.00907 1.80941 D38 2.93022 -0.00007 -0.00580 -0.00194 -0.00775 2.92247 D39 -0.21708 -0.00006 -0.00836 -0.00029 -0.00865 -0.22573 D40 0.00007 -0.00005 0.00000 -0.00017 -0.00016 -0.00009 D41 3.13612 -0.00003 -0.00258 0.00055 -0.00203 3.13409 D42 -3.13571 -0.00006 0.00261 -0.00185 0.00076 -3.13494 D43 0.00035 -0.00004 0.00002 -0.00113 -0.00111 -0.00076 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.021561 0.001800 NO RMS Displacement 0.004924 0.001200 NO Predicted change in Energy=-7.630519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114967 -1.401214 0.322358 2 6 0 1.240170 -0.775703 -0.084552 3 6 0 1.238726 0.778472 -0.084824 4 6 0 -0.121251 1.402341 0.322912 5 6 0 -1.275657 0.666669 -0.310493 6 6 0 -1.272543 -0.669922 -0.310625 7 1 0 2.021631 1.163332 0.578063 8 1 0 2.023591 -1.158876 0.578667 9 1 0 1.488573 -1.132616 -1.089624 10 1 0 -0.125262 -2.465127 0.063512 11 1 0 -0.215366 -1.355548 1.417763 12 1 0 -0.222283 1.356315 1.418280 13 1 0 -0.135222 2.466229 0.064026 14 1 0 -2.093962 1.231609 -0.750855 15 1 0 -2.088702 -1.238274 -0.750565 16 1 0 1.486500 1.135175 -1.090160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547009 0.000000 3 C 2.597944 1.554175 0.000000 4 C 2.803562 2.600648 1.550806 0.000000 5 C 2.454352 2.908758 2.526964 1.508333 0.000000 6 C 1.508455 2.525079 2.907800 2.453796 1.336594 7 H 3.347736 2.193080 1.095663 2.171214 3.450843 8 H 2.167454 1.095642 2.193069 3.350462 3.874050 9 H 2.153411 1.095107 2.173546 3.318554 3.389018 10 H 1.094997 2.177265 3.521846 3.876160 3.357296 11 H 1.100944 2.170659 2.987674 2.968756 2.863642 12 H 2.969264 2.990447 2.174343 1.100980 2.138660 13 H 3.876115 3.524756 2.181379 1.095023 2.163163 14 H 3.464096 3.948379 3.428664 2.252491 1.087520 15 H 2.252408 3.426213 3.947436 3.463533 2.117430 16 H 3.315596 2.173334 1.095139 2.157084 2.908073 6 7 8 9 10 6 C 0.000000 7 H 3.873263 0.000000 8 H 3.448829 2.322209 0.000000 9 H 2.905974 2.887336 1.752179 0.000000 10 H 2.163098 4.247309 2.566953 2.389513 0.000000 11 H 2.138932 3.471889 2.399103 3.039753 1.753077 12 H 2.863179 2.403821 3.474922 3.925734 4.055642 13 H 3.356979 2.571729 4.250497 4.113309 4.931366 14 H 2.117628 4.325366 4.943308 4.305680 4.266712 15 H 1.087514 4.942449 4.322513 3.594861 2.454177 16 H 3.387974 1.752178 2.887234 2.267792 4.109855 11 12 13 14 15 11 H 0.000000 12 H 2.711872 0.000000 13 H 4.055245 1.753138 0.000000 14 H 3.863342 2.867731 2.454584 0.000000 15 H 2.867889 3.862551 4.266496 2.469888 0.000000 16 H 3.922975 3.043207 2.394542 3.597796 4.304724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378364 -0.267554 0.342275 2 6 0 0.924933 1.112451 -0.189910 3 6 0 -0.616803 1.308691 -0.190707 4 6 0 -1.403207 0.082904 0.342222 5 6 0 -0.827025 -1.209491 -0.180078 6 6 0 0.499101 -1.376442 -0.179933 7 1 0 -0.891747 2.192336 0.395856 8 1 0 1.411853 1.898943 0.397261 9 1 0 1.298875 1.219025 -1.213663 10 1 0 2.429359 -0.437087 0.085980 11 1 0 1.332928 -0.259173 1.442249 12 1 0 -1.357778 0.078994 1.442258 13 1 0 -2.463196 0.180394 0.085327 14 1 0 -1.496096 -1.986616 -0.542183 15 1 0 0.954393 -2.295563 -0.541336 16 1 0 -0.950764 1.505391 -1.214967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6256756 4.5520391 2.5891556 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0963883679 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993945 -0.000073 0.000222 0.109882 Ang= -12.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653573138 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777969 -0.000380277 0.000282886 2 6 0.000676629 0.000004207 -0.000214599 3 6 -0.000515848 0.000658072 0.000204885 4 6 0.000523697 -0.000248883 -0.000170824 5 6 0.000191688 -0.000000880 -0.000012412 6 6 0.000004550 -0.000076681 -0.000013881 7 1 -0.000070746 0.000004549 0.000003100 8 1 0.000057502 0.000047984 -0.000045167 9 1 0.000031508 0.000062407 -0.000014290 10 1 -0.000086580 -0.000031648 0.000038376 11 1 -0.000060621 -0.000027679 -0.000012281 12 1 0.000110274 -0.000003855 -0.000066126 13 1 0.000072740 -0.000040251 -0.000026656 14 1 -0.000023871 -0.000043255 0.000010581 15 1 -0.000011450 0.000029070 -0.000019611 16 1 -0.000121506 0.000047118 0.000056019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777969 RMS 0.000231112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903730 RMS 0.000149276 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.20D-06 DEPred=-7.63D-06 R= 1.58D-01 Trust test= 1.58D-01 RLast= 3.82D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.01077 0.01358 0.02144 0.02316 Eigenvalues --- 0.03525 0.03604 0.04334 0.04682 0.05432 Eigenvalues --- 0.05539 0.05827 0.06074 0.06907 0.08324 Eigenvalues --- 0.09014 0.09395 0.09692 0.10349 0.11804 Eigenvalues --- 0.12620 0.15708 0.15998 0.19136 0.20558 Eigenvalues --- 0.21441 0.22004 0.25239 0.33450 0.34854 Eigenvalues --- 0.34894 0.35318 0.35355 0.35575 0.35624 Eigenvalues --- 0.35674 0.35683 0.35790 0.35875 0.44941 Eigenvalues --- 0.46116 0.61745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.29201960D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48643 0.80234 -0.36989 0.08112 Iteration 1 RMS(Cart)= 0.00099630 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92342 0.00090 0.00292 0.00080 0.00372 2.92714 R2 2.85057 -0.00010 0.00007 -0.00007 0.00000 2.85056 R3 2.06924 0.00002 -0.00001 0.00001 -0.00001 2.06924 R4 2.08048 -0.00001 -0.00003 -0.00007 -0.00010 2.08039 R5 2.93697 0.00034 0.00003 0.00077 0.00081 2.93777 R6 2.07046 0.00000 0.00002 -0.00006 -0.00004 2.07042 R7 2.06945 0.00000 -0.00005 -0.00001 -0.00006 2.06939 R8 2.93060 -0.00082 -0.00395 0.00041 -0.00354 2.92706 R9 2.07050 -0.00005 -0.00001 -0.00007 -0.00008 2.07042 R10 2.06951 -0.00006 -0.00010 -0.00001 -0.00012 2.06940 R11 2.85034 0.00002 0.00030 -0.00006 0.00023 2.85057 R12 2.08055 -0.00008 -0.00008 -0.00008 -0.00016 2.08039 R13 2.06929 -0.00003 -0.00006 0.00000 -0.00006 2.06924 R14 2.52580 0.00004 0.00021 -0.00013 0.00007 2.52587 R15 2.05511 -0.00001 0.00000 0.00000 0.00000 2.05511 R16 2.05510 0.00000 0.00001 0.00000 0.00001 2.05511 A1 1.94531 -0.00024 -0.00066 -0.00042 -0.00107 1.94424 A2 1.91656 0.00018 0.00068 -0.00007 0.00061 1.91717 A3 1.90162 0.00007 0.00005 0.00028 0.00033 1.90195 A4 1.94403 0.00002 0.00013 -0.00010 0.00002 1.94405 A5 1.90437 0.00005 -0.00019 0.00032 0.00014 1.90451 A6 1.84902 -0.00006 0.00001 0.00003 0.00004 1.84906 A7 1.98621 -0.00009 -0.00020 0.00003 -0.00016 1.98605 A8 1.90257 0.00010 0.00002 0.00045 0.00047 1.90304 A9 1.88423 0.00005 0.00032 -0.00029 0.00003 1.88425 A10 1.92890 -0.00002 -0.00001 -0.00011 -0.00013 1.92877 A11 1.90283 -0.00001 -0.00016 -0.00023 -0.00039 1.90244 A12 1.85395 -0.00002 0.00004 0.00015 0.00020 1.85415 A13 1.98565 0.00010 0.00034 0.00004 0.00040 1.98605 A14 1.92889 0.00001 0.00002 -0.00012 -0.00011 1.92878 A15 1.90251 0.00001 0.00015 -0.00019 -0.00005 1.90247 A16 1.90313 -0.00006 -0.00047 0.00041 -0.00007 1.90306 A17 1.88466 -0.00011 -0.00017 -0.00027 -0.00045 1.88422 A18 1.85388 0.00004 0.00012 0.00013 0.00025 1.85414 A19 1.94395 0.00005 0.00060 -0.00034 0.00027 1.94422 A20 1.90206 -0.00002 -0.00034 0.00026 -0.00009 1.90197 A21 1.91758 -0.00013 -0.00028 -0.00013 -0.00041 1.91717 A22 1.90411 0.00003 0.00006 0.00034 0.00040 1.90451 A23 1.94424 0.00004 -0.00007 -0.00013 -0.00021 1.94403 A24 1.84903 0.00003 -0.00002 0.00005 0.00003 1.84906 A25 2.07830 0.00018 0.00023 0.00034 0.00059 2.07889 A26 2.08583 -0.00004 -0.00024 0.00015 -0.00009 2.08574 A27 2.11904 -0.00014 -0.00001 -0.00049 -0.00049 2.11854 A28 2.07892 -0.00003 -0.00039 0.00032 -0.00005 2.07887 A29 2.08553 0.00005 0.00005 0.00015 0.00020 2.08573 A30 2.11871 -0.00002 0.00032 -0.00047 -0.00015 2.11856 D1 0.73233 -0.00001 -0.00020 -0.00015 -0.00035 0.73198 D2 2.89405 -0.00002 -0.00035 0.00007 -0.00027 2.89378 D3 -1.38236 0.00003 -0.00011 0.00033 0.00022 -1.38214 D4 2.89512 -0.00002 -0.00002 -0.00063 -0.00064 2.89449 D5 -1.22634 -0.00004 -0.00016 -0.00040 -0.00056 -1.22690 D6 0.78043 0.00001 0.00008 -0.00015 -0.00007 0.78036 D7 -1.37014 0.00004 0.00040 -0.00047 -0.00007 -1.37020 D8 0.79159 0.00002 0.00026 -0.00025 0.00001 0.79160 D9 2.79836 0.00008 0.00050 0.00001 0.00050 2.79886 D10 -0.77613 0.00006 0.00071 0.00001 0.00071 -0.77541 D11 2.37273 0.00008 -0.00066 0.00093 0.00026 2.37299 D12 -2.92331 -0.00001 0.00021 0.00048 0.00069 -2.92262 D13 0.22555 0.00001 -0.00116 0.00140 0.00024 0.22578 D14 1.32472 0.00002 0.00024 0.00030 0.00054 1.32526 D15 -1.80961 0.00005 -0.00114 0.00122 0.00009 -1.80952 D16 -0.00004 0.00000 0.00013 0.00003 0.00016 0.00012 D17 2.14768 0.00001 -0.00023 0.00051 0.00028 2.14796 D18 -2.10428 0.00007 0.00002 0.00048 0.00050 -2.10378 D19 -2.14745 -0.00005 0.00026 -0.00050 -0.00025 -2.14769 D20 0.00027 -0.00004 -0.00010 -0.00002 -0.00012 0.00015 D21 2.03150 0.00002 0.00014 -0.00005 0.00009 2.03159 D22 2.10424 0.00000 0.00030 -0.00049 -0.00018 2.10406 D23 -2.03123 0.00000 -0.00006 -0.00001 -0.00006 -2.03129 D24 0.00000 0.00006 0.00019 -0.00003 0.00015 0.00015 D25 -0.73201 0.00002 -0.00022 0.00009 -0.00014 -0.73215 D26 1.36956 0.00007 0.00002 0.00046 0.00048 1.37004 D27 -2.89486 0.00002 -0.00035 0.00059 0.00023 -2.89463 D28 -2.89375 -0.00003 -0.00013 -0.00010 -0.00023 -2.89398 D29 -0.79218 0.00003 0.00012 0.00027 0.00039 -0.79179 D30 1.22658 -0.00002 -0.00025 0.00040 0.00014 1.22673 D31 1.38222 0.00002 0.00007 -0.00032 -0.00026 1.38197 D32 -2.79939 0.00007 0.00031 0.00005 0.00036 -2.79903 D33 -0.78063 0.00002 -0.00006 0.00018 0.00012 -0.78051 D34 0.77479 0.00011 0.00059 0.00008 0.00067 0.77546 D35 -2.37341 0.00010 0.00136 -0.00089 0.00048 -2.37294 D36 -1.32557 0.00009 0.00059 -0.00024 0.00034 -1.32523 D37 1.80941 0.00008 0.00136 -0.00121 0.00015 1.80956 D38 2.92247 0.00001 0.00061 -0.00043 0.00018 2.92265 D39 -0.22573 0.00000 0.00139 -0.00140 -0.00001 -0.22574 D40 -0.00009 0.00010 0.00010 0.00001 0.00011 0.00002 D41 3.13409 0.00008 0.00150 -0.00093 0.00057 3.13466 D42 -3.13494 0.00011 -0.00068 0.00099 0.00030 -3.13464 D43 -0.00076 0.00009 0.00071 0.00005 0.00077 0.00001 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-4.589654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115933 -1.402358 0.322904 2 6 0 1.240629 -0.775363 -0.084460 3 6 0 1.238172 0.779237 -0.084638 4 6 0 -0.120283 1.402007 0.322732 5 6 0 -1.274914 0.666304 -0.310518 6 6 0 -1.272839 -0.670327 -0.310446 7 1 0 2.020985 1.164441 0.578085 8 1 0 2.024562 -1.157926 0.578470 9 1 0 1.488986 -1.131645 -1.089733 10 1 0 -0.126544 -2.466175 0.063691 11 1 0 -0.216691 -1.356984 1.418237 12 1 0 -0.220864 1.356421 1.418075 13 1 0 -0.134243 2.465759 0.063415 14 1 0 -2.093068 1.231352 -0.751018 15 1 0 -2.089223 -1.237973 -0.750888 16 1 0 1.485244 1.136094 -1.090024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548977 0.000000 3 C 2.599817 1.554602 0.000000 4 C 2.804369 2.599775 1.548933 0.000000 5 C 2.454347 2.908172 2.525743 1.508455 0.000000 6 C 1.508453 2.525792 2.908161 2.454357 1.336633 7 H 3.349626 2.193344 1.095618 2.169487 3.449740 8 H 2.169512 1.095620 2.193336 3.349481 3.873585 9 H 2.155132 1.095076 2.173613 3.317257 3.388058 10 H 1.094993 2.179439 3.523797 3.876851 3.357262 11 H 1.100893 2.172593 2.989766 2.970094 2.863935 12 H 2.970062 2.989661 2.172573 1.100896 2.138999 13 H 3.876854 3.523778 2.179403 1.094992 2.163098 14 H 3.463928 3.947751 3.427190 2.252541 1.087518 15 H 2.252537 3.427251 3.947732 3.463940 2.117379 16 H 3.317209 2.173629 1.095077 2.155066 2.906339 6 7 8 9 10 6 C 0.000000 7 H 3.873647 0.000000 8 H 3.449751 2.322370 0.000000 9 H 2.906506 2.887325 1.752265 0.000000 10 H 2.163109 4.249453 2.569780 2.391922 0.000000 11 H 2.138993 3.474282 2.401676 3.041385 1.753061 12 H 2.863938 2.401734 3.474021 3.924686 4.056536 13 H 3.357262 2.569693 4.249331 4.111683 4.931940 14 H 2.117372 4.323936 4.942780 4.304602 4.266459 15 H 1.087517 4.942831 4.323984 3.595790 2.454411 16 H 3.387908 1.752258 2.887432 2.267741 4.111600 11 12 13 14 15 11 H 0.000000 12 H 2.713408 0.000000 13 H 4.056563 1.753066 0.000000 14 H 3.863411 2.868058 2.454395 0.000000 15 H 2.868039 3.863424 4.266458 2.469328 0.000000 16 H 3.924716 3.041367 2.391897 3.595597 4.304419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402290 -0.091787 0.342334 2 6 0 0.776077 1.221036 -0.190284 3 6 0 -0.778524 1.219454 -0.190342 4 6 0 -1.402077 -0.094544 0.342372 5 6 0 -0.667023 -1.303805 -0.179949 6 6 0 0.669609 -1.302490 -0.179977 7 1 0 -1.163292 2.061091 0.396157 8 1 0 1.159077 2.063372 0.396370 9 1 0 1.132518 1.373987 -1.214368 10 1 0 2.466105 -0.127221 0.085329 11 1 0 1.356839 -0.089532 1.442286 12 1 0 -1.356567 -0.092164 1.442324 13 1 0 -2.465832 -0.132116 0.085425 14 1 0 -1.232531 -2.159284 -0.541960 15 1 0 1.236796 -2.156844 -0.542016 16 1 0 -1.135222 1.371521 -1.214469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236949 4.5528374 2.5888494 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0841291735 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997985 0.000009 -0.000152 -0.063446 Ang= 7.28 deg. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653578000 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103758 0.000029775 -0.000012654 2 6 0.000027722 -0.000160425 0.000015378 3 6 0.000036085 0.000156889 0.000009135 4 6 -0.000119977 -0.000024474 -0.000006178 5 6 0.000087766 0.000010983 0.000012546 6 6 0.000092736 -0.000010607 0.000013288 7 1 0.000004799 -0.000011770 -0.000014208 8 1 0.000003617 0.000010643 -0.000015402 9 1 -0.000015426 -0.000003613 0.000005270 10 1 0.000004201 -0.000004447 0.000003043 11 1 0.000007715 0.000002299 -0.000008966 12 1 0.000007837 -0.000001863 -0.000009916 13 1 0.000004178 0.000005627 0.000003842 14 1 -0.000011644 -0.000020587 0.000000200 15 1 -0.000012591 0.000021203 0.000000211 16 1 -0.000013260 0.000000369 0.000004411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160425 RMS 0.000045470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144737 RMS 0.000023042 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.86D-06 DEPred=-4.59D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-03 DXNew= 2.3371D+00 1.8128D-02 Trust test= 1.06D+00 RLast= 6.04D-03 DXMaxT set to 1.39D+00 ITU= 1 0 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00344 0.01077 0.01371 0.02144 0.02317 Eigenvalues --- 0.03526 0.03596 0.04335 0.04640 0.05432 Eigenvalues --- 0.05564 0.05859 0.06081 0.06903 0.08327 Eigenvalues --- 0.09016 0.09350 0.09697 0.10364 0.11817 Eigenvalues --- 0.12599 0.15447 0.15998 0.19456 0.20611 Eigenvalues --- 0.21129 0.24813 0.25257 0.31348 0.34854 Eigenvalues --- 0.34883 0.35174 0.35367 0.35460 0.35622 Eigenvalues --- 0.35674 0.35688 0.35717 0.35830 0.44951 Eigenvalues --- 0.45459 0.62324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.57999060D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33233 -0.14698 -0.29172 0.11642 -0.01005 Iteration 1 RMS(Cart)= 0.00051911 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92714 0.00001 0.00020 -0.00014 0.00006 2.92720 R2 2.85056 -0.00007 -0.00007 -0.00014 -0.00021 2.85036 R3 2.06924 0.00000 -0.00001 0.00001 0.00000 2.06924 R4 2.08039 -0.00001 -0.00004 0.00000 -0.00004 2.08035 R5 2.93777 0.00014 0.00035 0.00014 0.00049 2.93826 R6 2.07042 -0.00001 -0.00002 -0.00002 -0.00004 2.07038 R7 2.06939 -0.00001 -0.00002 0.00000 -0.00003 2.06937 R8 2.92706 0.00003 0.00025 -0.00014 0.00011 2.92717 R9 2.07042 -0.00001 -0.00002 -0.00001 -0.00004 2.07038 R10 2.06940 -0.00001 -0.00002 -0.00001 -0.00003 2.06937 R11 2.85057 -0.00008 -0.00007 -0.00014 -0.00021 2.85036 R12 2.08039 -0.00001 -0.00005 0.00000 -0.00005 2.08035 R13 2.06924 0.00000 -0.00001 0.00001 0.00000 2.06924 R14 2.52587 -0.00003 -0.00006 0.00003 -0.00004 2.52583 R15 2.05511 0.00000 -0.00001 0.00001 -0.00001 2.05511 R16 2.05511 0.00000 -0.00001 0.00001 0.00000 2.05511 A1 1.94424 -0.00002 -0.00036 0.00002 -0.00033 1.94391 A2 1.91717 0.00000 0.00015 -0.00011 0.00004 1.91721 A3 1.90195 0.00001 -0.00003 0.00000 -0.00002 1.90192 A4 1.94405 0.00001 0.00005 0.00009 0.00015 1.94419 A5 1.90451 0.00001 0.00020 -0.00006 0.00014 1.90465 A6 1.84906 0.00000 0.00000 0.00005 0.00005 1.84911 A7 1.98605 -0.00002 -0.00015 -0.00004 -0.00018 1.98587 A8 1.90304 0.00002 0.00025 0.00005 0.00030 1.90334 A9 1.88425 -0.00001 -0.00012 -0.00004 -0.00016 1.88409 A10 1.92877 0.00000 0.00000 -0.00003 -0.00003 1.92874 A11 1.90244 0.00001 -0.00001 0.00002 0.00001 1.90246 A12 1.85415 0.00000 0.00004 0.00003 0.00007 1.85422 A13 1.98605 -0.00002 -0.00016 -0.00002 -0.00018 1.98587 A14 1.92878 0.00000 0.00000 -0.00004 -0.00004 1.92874 A15 1.90247 0.00001 0.00000 0.00000 -0.00001 1.90246 A16 1.90306 0.00002 0.00025 0.00005 0.00029 1.90335 A17 1.88422 -0.00001 -0.00010 -0.00003 -0.00013 1.88409 A18 1.85414 0.00000 0.00003 0.00005 0.00008 1.85422 A19 1.94422 -0.00002 -0.00037 0.00002 -0.00034 1.94388 A20 1.90197 0.00001 -0.00002 -0.00002 -0.00004 1.90193 A21 1.91717 0.00000 0.00016 -0.00012 0.00003 1.91721 A22 1.90451 0.00001 0.00020 -0.00004 0.00015 1.90466 A23 1.94403 0.00001 0.00005 0.00012 0.00016 1.94419 A24 1.84906 0.00000 0.00000 0.00004 0.00005 1.84911 A25 2.07889 0.00003 -0.00004 -0.00001 -0.00004 2.07885 A26 2.08574 0.00001 0.00019 0.00005 0.00023 2.08597 A27 2.11854 -0.00004 -0.00015 -0.00004 -0.00019 2.11835 A28 2.07887 0.00003 -0.00003 0.00000 -0.00002 2.07885 A29 2.08573 0.00001 0.00018 0.00005 0.00023 2.08597 A30 2.11856 -0.00004 -0.00015 -0.00005 -0.00021 2.11835 D1 0.73198 0.00000 0.00059 0.00001 0.00060 0.73258 D2 2.89378 0.00000 0.00067 0.00000 0.00066 2.89444 D3 -1.38214 0.00000 0.00078 0.00004 0.00082 -1.38133 D4 2.89449 -0.00001 0.00051 0.00007 0.00058 2.89507 D5 -1.22690 0.00000 0.00059 0.00005 0.00065 -1.22625 D6 0.78036 0.00000 0.00070 0.00010 0.00080 0.78116 D7 -1.37020 -0.00001 0.00058 0.00007 0.00065 -1.36955 D8 0.79160 0.00000 0.00066 0.00005 0.00071 0.79231 D9 2.79886 0.00000 0.00077 0.00010 0.00086 2.79973 D10 -0.77541 -0.00002 -0.00070 -0.00004 -0.00074 -0.77615 D11 2.37299 -0.00001 -0.00079 0.00019 -0.00060 2.37239 D12 -2.92262 -0.00001 -0.00067 0.00002 -0.00066 -2.92328 D13 0.22578 0.00000 -0.00077 0.00025 -0.00052 0.22526 D14 1.32526 -0.00002 -0.00082 -0.00006 -0.00088 1.32437 D15 -1.80952 0.00000 -0.00092 0.00017 -0.00075 -1.81027 D16 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D17 2.14796 0.00002 0.00021 0.00002 0.00023 2.14819 D18 -2.10378 0.00002 0.00024 0.00006 0.00030 -2.10348 D19 -2.14769 -0.00001 -0.00021 -0.00002 -0.00023 -2.14792 D20 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00014 D21 2.03159 0.00000 0.00003 0.00004 0.00006 2.03166 D22 2.10406 -0.00002 -0.00025 -0.00005 -0.00030 2.10376 D23 -2.03129 0.00000 -0.00005 -0.00003 -0.00008 -2.03137 D24 0.00015 0.00000 -0.00002 0.00001 -0.00001 0.00014 D25 -0.73215 0.00000 -0.00060 -0.00002 -0.00062 -0.73277 D26 1.37004 0.00000 -0.00059 -0.00007 -0.00067 1.36937 D27 -2.89463 0.00000 -0.00052 -0.00010 -0.00061 -2.89524 D28 -2.89398 0.00000 -0.00067 0.00001 -0.00066 -2.89463 D29 -0.79179 0.00000 -0.00066 -0.00004 -0.00071 -0.79250 D30 1.22673 0.00000 -0.00059 -0.00007 -0.00065 1.22607 D31 1.38197 0.00000 -0.00077 -0.00006 -0.00083 1.38113 D32 -2.79903 0.00000 -0.00077 -0.00011 -0.00088 -2.79991 D33 -0.78051 0.00000 -0.00069 -0.00014 -0.00083 -0.78134 D34 0.77546 0.00002 0.00069 0.00002 0.00071 0.77617 D35 -2.37294 0.00000 0.00078 -0.00019 0.00060 -2.37234 D36 -1.32523 0.00002 0.00082 0.00005 0.00088 -1.32436 D37 1.80956 0.00000 0.00091 -0.00015 0.00076 1.81032 D38 2.92265 0.00001 0.00067 -0.00004 0.00063 2.92328 D39 -0.22574 -0.00001 0.00076 -0.00024 0.00052 -0.22523 D40 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D41 3.13466 -0.00002 0.00010 -0.00022 -0.00012 3.13454 D42 -3.13464 0.00001 -0.00010 0.00022 0.00013 -3.13451 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001840 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-9.659311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116018 -1.402246 0.323237 2 6 0 1.240578 -0.775495 -0.084507 3 6 0 1.238119 0.779366 -0.084696 4 6 0 -0.120390 1.401908 0.323072 5 6 0 -1.274607 0.666298 -0.310776 6 6 0 -1.272513 -0.670313 -0.310713 7 1 0 2.021249 1.164524 0.577646 8 1 0 2.024828 -1.158016 0.578037 9 1 0 1.488368 -1.131791 -1.089900 10 1 0 -0.126690 -2.466215 0.064648 11 1 0 -0.216766 -1.356173 1.418521 12 1 0 -0.220937 1.355615 1.418365 13 1 0 -0.134400 2.465815 0.064389 14 1 0 -2.092673 1.231158 -0.751673 15 1 0 -2.088807 -1.237774 -0.751556 16 1 0 1.484634 1.136203 -1.090210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549009 0.000000 3 C 2.599909 1.554863 0.000000 4 C 2.804158 2.599892 1.548993 0.000000 5 C 2.454216 2.907941 2.525408 1.508344 0.000000 6 C 1.508343 2.525443 2.907907 2.454215 1.336613 7 H 3.349767 2.193528 1.095598 2.169741 3.449664 8 H 2.169745 1.095598 2.193530 3.349654 3.873549 9 H 2.155031 1.095062 2.173840 3.317261 3.387357 10 H 1.094994 2.179496 3.524032 3.876751 3.357275 11 H 1.100872 2.172587 2.989461 2.969227 2.863544 12 H 2.969194 2.989361 2.172579 1.100872 2.138996 13 H 3.876756 3.524035 2.179483 1.094994 2.163118 14 H 3.463729 3.947446 3.426828 2.252584 1.087516 15 H 2.252582 3.426873 3.947403 3.463728 2.117239 16 H 3.317175 2.173842 1.095063 2.155010 2.905467 6 7 8 9 10 6 C 0.000000 7 H 3.873587 0.000000 8 H 3.449665 2.322543 0.000000 9 H 2.905608 2.887513 1.752282 0.000000 10 H 2.163115 4.249596 2.569821 2.392087 0.000000 11 H 2.138984 3.474147 2.402170 3.041382 1.753077 12 H 2.863548 2.402233 3.473896 3.924322 4.055590 13 H 3.357276 2.569750 4.249500 4.111998 4.932036 14 H 2.117239 4.323874 4.942681 4.303694 4.266384 15 H 1.087516 4.942708 4.323907 3.594703 2.454620 16 H 3.387179 1.752285 2.887611 2.267997 4.111870 11 12 13 14 15 11 H 0.000000 12 H 2.711791 0.000000 13 H 4.055620 1.753078 0.000000 14 H 3.863037 2.868440 2.454622 0.000000 15 H 2.868412 3.863050 4.266385 2.468935 0.000000 16 H 3.924339 3.041392 2.392121 3.594545 4.303479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402062 -0.093616 0.342686 2 6 0 0.777751 1.219947 -0.190433 3 6 0 -0.777112 1.220324 -0.190506 4 6 0 -1.402096 -0.092856 0.342723 5 6 0 -0.668658 -1.302733 -0.180124 6 6 0 0.667955 -1.303087 -0.180158 7 1 0 -1.160773 2.062776 0.395508 8 1 0 1.161769 2.062129 0.395736 9 1 0 1.134401 1.371783 -1.214595 10 1 0 2.465984 -0.130417 0.086314 11 1 0 1.355911 -0.091201 1.442588 12 1 0 -1.355880 -0.090410 1.442621 13 1 0 -2.466052 -0.129100 0.086411 14 1 0 -1.235055 -2.157481 -0.542465 15 1 0 1.233880 -2.158135 -0.542527 16 1 0 -1.133595 1.372183 -1.214723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6234579 4.5533935 2.5892754 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0895431824 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000001 0.000630 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653578148 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030409 0.000018808 -0.000015505 2 6 0.000006038 -0.000049471 0.000000926 3 6 0.000010166 0.000047435 0.000000197 4 6 -0.000033815 -0.000017294 -0.000014232 5 6 0.000020994 0.000015499 0.000012121 6 6 0.000021218 -0.000014994 0.000012270 7 1 0.000000295 -0.000003355 0.000001439 8 1 0.000000037 0.000003438 0.000001741 9 1 0.000000912 0.000003217 -0.000001525 10 1 0.000003119 -0.000001575 0.000000105 11 1 0.000000714 0.000001676 0.000003335 12 1 0.000000385 -0.000001648 0.000003812 13 1 0.000002667 0.000001629 -0.000000026 14 1 -0.000001518 -0.000002543 -0.000001677 15 1 -0.000001616 0.000002441 -0.000001469 16 1 0.000000813 -0.000003263 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049471 RMS 0.000014279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034971 RMS 0.000005965 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.48D-07 DEPred=-9.66D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.07D-03 DXMaxT set to 1.39D+00 ITU= 0 1 0 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00334 0.01077 0.01355 0.02144 0.02317 Eigenvalues --- 0.03527 0.03621 0.04336 0.04577 0.05432 Eigenvalues --- 0.05511 0.05836 0.06082 0.06899 0.08324 Eigenvalues --- 0.08912 0.09015 0.09693 0.10447 0.11815 Eigenvalues --- 0.12309 0.14992 0.15998 0.19453 0.20609 Eigenvalues --- 0.21736 0.24942 0.25006 0.29115 0.34854 Eigenvalues --- 0.34879 0.35146 0.35360 0.35391 0.35622 Eigenvalues --- 0.35659 0.35686 0.35697 0.35830 0.38738 Eigenvalues --- 0.44962 0.62564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.26544 -0.29936 0.01437 0.02842 -0.00886 Iteration 1 RMS(Cart)= 0.00008788 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92720 0.00000 0.00000 0.00003 0.00003 2.92723 R2 2.85036 -0.00002 -0.00005 -0.00002 -0.00008 2.85028 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.08035 0.00000 0.00000 0.00001 0.00001 2.08035 R5 2.93826 0.00003 0.00008 0.00007 0.00015 2.93842 R6 2.07038 0.00000 -0.00001 0.00000 0.00000 2.07038 R7 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R8 2.92717 0.00001 0.00001 0.00003 0.00005 2.92722 R9 2.07038 0.00000 -0.00001 0.00000 0.00000 2.07038 R10 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R11 2.85036 -0.00003 -0.00005 -0.00002 -0.00008 2.85028 R12 2.08035 0.00000 -0.00001 0.00001 0.00001 2.08035 R13 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R14 2.52583 0.00000 -0.00001 0.00001 0.00000 2.52584 R15 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R16 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 A1 1.94391 0.00001 -0.00005 0.00004 -0.00001 1.94390 A2 1.91721 -0.00001 -0.00001 -0.00001 -0.00002 1.91719 A3 1.90192 0.00000 -0.00001 -0.00004 -0.00004 1.90188 A4 1.94419 0.00000 0.00004 0.00001 0.00004 1.94424 A5 1.90465 0.00000 0.00002 -0.00001 0.00001 1.90466 A6 1.84911 0.00000 0.00001 0.00000 0.00001 1.84912 A7 1.98587 -0.00001 -0.00004 -0.00002 -0.00006 1.98582 A8 1.90334 0.00000 0.00006 -0.00001 0.00005 1.90339 A9 1.88409 0.00000 -0.00003 0.00006 0.00003 1.88412 A10 1.92874 0.00000 -0.00001 -0.00003 -0.00003 1.92871 A11 1.90246 0.00000 0.00001 -0.00003 -0.00002 1.90243 A12 1.85422 0.00000 0.00001 0.00003 0.00004 1.85426 A13 1.98587 -0.00001 -0.00004 -0.00002 -0.00006 1.98581 A14 1.92874 0.00000 -0.00001 -0.00002 -0.00003 1.92871 A15 1.90246 0.00000 0.00000 -0.00002 -0.00002 1.90244 A16 1.90335 0.00000 0.00005 -0.00001 0.00005 1.90340 A17 1.88409 0.00000 -0.00002 0.00005 0.00003 1.88411 A18 1.85422 0.00000 0.00001 0.00003 0.00005 1.85426 A19 1.94388 0.00001 -0.00005 0.00004 -0.00001 1.94387 A20 1.90193 0.00000 -0.00001 -0.00003 -0.00004 1.90189 A21 1.91721 0.00000 -0.00001 -0.00001 -0.00002 1.91719 A22 1.90466 0.00000 0.00002 -0.00001 0.00001 1.90467 A23 1.94419 0.00000 0.00004 0.00000 0.00004 1.94424 A24 1.84911 0.00000 0.00001 0.00000 0.00001 1.84912 A25 2.07885 0.00000 -0.00001 0.00000 -0.00001 2.07883 A26 2.08597 0.00000 0.00004 0.00000 0.00005 2.08601 A27 2.11835 0.00000 -0.00003 0.00000 -0.00003 2.11832 A28 2.07885 0.00000 -0.00001 0.00000 -0.00001 2.07884 A29 2.08597 0.00000 0.00004 0.00000 0.00005 2.08601 A30 2.11835 -0.00001 -0.00004 0.00000 -0.00003 2.11832 D1 0.73258 0.00000 0.00011 -0.00001 0.00009 0.73267 D2 2.89444 0.00000 0.00012 -0.00007 0.00005 2.89449 D3 -1.38133 0.00000 0.00014 0.00000 0.00014 -1.38119 D4 2.89507 0.00000 0.00011 0.00002 0.00013 2.89521 D5 -1.22625 0.00000 0.00012 -0.00004 0.00009 -1.22616 D6 0.78116 0.00000 0.00015 0.00003 0.00018 0.78134 D7 -1.36955 0.00000 0.00012 -0.00001 0.00012 -1.36944 D8 0.79231 0.00000 0.00013 -0.00006 0.00007 0.79238 D9 2.79973 0.00000 0.00016 0.00000 0.00016 2.79989 D10 -0.77615 0.00000 -0.00013 0.00001 -0.00012 -0.77627 D11 2.37239 0.00000 -0.00008 -0.00006 -0.00014 2.37225 D12 -2.92328 0.00000 -0.00011 -0.00001 -0.00013 -2.92341 D13 0.22526 0.00000 -0.00006 -0.00009 -0.00014 0.22512 D14 1.32437 0.00000 -0.00016 -0.00001 -0.00017 1.32420 D15 -1.81027 0.00000 -0.00010 -0.00009 -0.00019 -1.81046 D16 0.00013 0.00000 0.00000 -0.00001 0.00000 0.00013 D17 2.14819 0.00000 0.00004 -0.00005 0.00000 2.14819 D18 -2.10348 0.00000 0.00005 -0.00003 0.00002 -2.10346 D19 -2.14792 0.00000 -0.00004 0.00004 0.00000 -2.14791 D20 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D21 2.03166 0.00000 0.00001 0.00001 0.00003 2.03168 D22 2.10376 0.00000 -0.00005 0.00003 -0.00002 2.10374 D23 -2.03137 0.00000 -0.00001 -0.00001 -0.00002 -2.03139 D24 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D25 -0.73277 0.00000 -0.00011 0.00002 -0.00009 -0.73286 D26 1.36937 0.00000 -0.00013 0.00002 -0.00011 1.36926 D27 -2.89524 0.00000 -0.00012 0.00000 -0.00013 -2.89537 D28 -2.89463 0.00000 -0.00011 0.00007 -0.00005 -2.89468 D29 -0.79250 0.00000 -0.00013 0.00006 -0.00007 -0.79256 D30 1.22607 0.00000 -0.00013 0.00004 -0.00008 1.22599 D31 1.38113 0.00000 -0.00015 0.00001 -0.00014 1.38099 D32 -2.79991 0.00000 -0.00016 0.00000 -0.00016 -2.80007 D33 -0.78134 0.00000 -0.00016 -0.00002 -0.00018 -0.78152 D34 0.77617 0.00000 0.00013 -0.00001 0.00012 0.77629 D35 -2.37234 0.00000 0.00008 0.00006 0.00014 -2.37220 D36 -1.32436 0.00000 0.00016 0.00001 0.00017 -1.32418 D37 1.81032 0.00000 0.00011 0.00008 0.00019 1.81051 D38 2.92328 0.00000 0.00011 0.00001 0.00012 2.92341 D39 -0.22523 0.00000 0.00006 0.00008 0.00014 -0.22509 D40 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 D41 3.13454 0.00000 -0.00005 0.00007 0.00002 3.13456 D42 -3.13451 0.00000 0.00006 -0.00008 -0.00002 -3.13454 D43 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-6.954903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,10) 1.095 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5549 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.549 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1009 -DE/DX = 0.0 ! ! R13 R(4,13) 1.095 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3366 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3778 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8478 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9721 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.394 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.1283 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7822 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0534 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.9507 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.5087 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.2387 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7819 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.5085 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.0028 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.0542 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.9501 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.2389 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3763 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9725 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8478 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.1292 -DE/DX = 0.0 ! ! A23 A(5,4,13) 111.3942 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9461 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.1091 -DE/DX = 0.0 ! ! A26 A(4,5,14) 119.5171 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.3725 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.1093 -DE/DX = 0.0 ! ! A29 A(1,6,15) 119.517 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.3725 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 41.9737 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8394 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -79.1443 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 165.8754 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -70.2589 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 44.7574 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -78.4695 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 45.3962 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 160.4125 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.4703 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 135.9278 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -167.4916 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 12.9065 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 75.881 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -103.7209 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0075 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 123.0822 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -120.5205 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.0666 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0081 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 116.4054 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 120.5363 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -116.389 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.0083 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -41.9844 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 78.4592 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -165.8853 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -165.8503 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.4067 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.2489 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 79.1331 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -160.4233 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -44.7677 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 44.4714 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -135.925 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -75.88 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 103.7236 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 167.4918 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -12.9046 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0017 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.5959 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -179.5943 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116018 -1.402246 0.323237 2 6 0 1.240578 -0.775495 -0.084507 3 6 0 1.238119 0.779366 -0.084696 4 6 0 -0.120390 1.401908 0.323072 5 6 0 -1.274607 0.666298 -0.310776 6 6 0 -1.272513 -0.670313 -0.310713 7 1 0 2.021249 1.164524 0.577646 8 1 0 2.024828 -1.158016 0.578037 9 1 0 1.488368 -1.131791 -1.089900 10 1 0 -0.126690 -2.466215 0.064648 11 1 0 -0.216766 -1.356173 1.418521 12 1 0 -0.220937 1.355615 1.418365 13 1 0 -0.134400 2.465815 0.064389 14 1 0 -2.092673 1.231158 -0.751673 15 1 0 -2.088807 -1.237774 -0.751556 16 1 0 1.484634 1.136203 -1.090210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549009 0.000000 3 C 2.599909 1.554863 0.000000 4 C 2.804158 2.599892 1.548993 0.000000 5 C 2.454216 2.907941 2.525408 1.508344 0.000000 6 C 1.508343 2.525443 2.907907 2.454215 1.336613 7 H 3.349767 2.193528 1.095598 2.169741 3.449664 8 H 2.169745 1.095598 2.193530 3.349654 3.873549 9 H 2.155031 1.095062 2.173840 3.317261 3.387357 10 H 1.094994 2.179496 3.524032 3.876751 3.357275 11 H 1.100872 2.172587 2.989461 2.969227 2.863544 12 H 2.969194 2.989361 2.172579 1.100872 2.138996 13 H 3.876756 3.524035 2.179483 1.094994 2.163118 14 H 3.463729 3.947446 3.426828 2.252584 1.087516 15 H 2.252582 3.426873 3.947403 3.463728 2.117239 16 H 3.317175 2.173842 1.095063 2.155010 2.905467 6 7 8 9 10 6 C 0.000000 7 H 3.873587 0.000000 8 H 3.449665 2.322543 0.000000 9 H 2.905608 2.887513 1.752282 0.000000 10 H 2.163115 4.249596 2.569821 2.392087 0.000000 11 H 2.138984 3.474147 2.402170 3.041382 1.753077 12 H 2.863548 2.402233 3.473896 3.924322 4.055590 13 H 3.357276 2.569750 4.249500 4.111998 4.932036 14 H 2.117239 4.323874 4.942681 4.303694 4.266384 15 H 1.087516 4.942708 4.323907 3.594703 2.454620 16 H 3.387179 1.752285 2.887611 2.267997 4.111870 11 12 13 14 15 11 H 0.000000 12 H 2.711791 0.000000 13 H 4.055620 1.753078 0.000000 14 H 3.863037 2.868440 2.454622 0.000000 15 H 2.868412 3.863050 4.266385 2.468935 0.000000 16 H 3.924339 3.041392 2.392121 3.594545 4.303479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402062 -0.093616 0.342686 2 6 0 0.777751 1.219947 -0.190433 3 6 0 -0.777112 1.220324 -0.190506 4 6 0 -1.402096 -0.092856 0.342723 5 6 0 -0.668658 -1.302733 -0.180124 6 6 0 0.667955 -1.303087 -0.180158 7 1 0 -1.160773 2.062776 0.395508 8 1 0 1.161769 2.062129 0.395736 9 1 0 1.134401 1.371783 -1.214595 10 1 0 2.465984 -0.130417 0.086314 11 1 0 1.355911 -0.091201 1.442588 12 1 0 -1.355880 -0.090410 1.442621 13 1 0 -2.466052 -0.129100 0.086411 14 1 0 -1.235055 -2.157481 -0.542465 15 1 0 1.233880 -2.158135 -0.542527 16 1 0 -1.133595 1.372183 -1.214723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6234579 4.5533935 2.5892754 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17975 -10.17973 -10.17779 -10.17761 -10.17315 Alpha occ. eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 Alpha occ. eigenvalues -- -0.58687 -0.49470 -0.48609 -0.46473 -0.39568 Alpha occ. eigenvalues -- -0.39501 -0.39044 -0.37111 -0.36998 -0.31752 Alpha occ. eigenvalues -- -0.31245 -0.29634 -0.23390 Alpha virt. eigenvalues -- 0.02804 0.08810 0.11465 0.13087 0.14807 Alpha virt. eigenvalues -- 0.15048 0.16889 0.18647 0.19090 0.20904 Alpha virt. eigenvalues -- 0.21370 0.23340 0.24782 0.25035 0.31015 Alpha virt. eigenvalues -- 0.36633 0.41623 0.49678 0.51238 0.54387 Alpha virt. eigenvalues -- 0.56319 0.58046 0.61370 0.61855 0.62692 Alpha virt. eigenvalues -- 0.63502 0.65368 0.68903 0.70436 0.71448 Alpha virt. eigenvalues -- 0.76936 0.80673 0.83471 0.83619 0.83881 Alpha virt. eigenvalues -- 0.84289 0.85836 0.86860 0.90603 0.90639 Alpha virt. eigenvalues -- 0.91696 0.93130 0.95313 0.96207 1.10910 Alpha virt. eigenvalues -- 1.13234 1.14227 1.26468 1.33143 1.37342 Alpha virt. eigenvalues -- 1.42295 1.43601 1.51213 1.55398 1.63630 Alpha virt. eigenvalues -- 1.66301 1.69133 1.74892 1.78030 1.83033 Alpha virt. eigenvalues -- 1.84862 1.84985 1.90818 1.91115 1.94542 Alpha virt. eigenvalues -- 1.99669 2.00595 2.01542 2.07803 2.12878 Alpha virt. eigenvalues -- 2.15114 2.15354 2.21776 2.21903 2.28713 Alpha virt. eigenvalues -- 2.30576 2.33579 2.33762 2.36826 2.38568 Alpha virt. eigenvalues -- 2.40189 2.43728 2.47938 2.48075 2.50033 Alpha virt. eigenvalues -- 2.50525 2.54936 2.62435 2.64019 2.65564 Alpha virt. eigenvalues -- 2.71808 2.72297 2.75270 2.76930 2.80795 Alpha virt. eigenvalues -- 2.82455 2.87557 2.88598 2.96968 3.04060 Alpha virt. eigenvalues -- 3.16061 3.22024 3.26275 3.29602 3.30154 Alpha virt. eigenvalues -- 3.34394 3.43461 3.47901 3.48949 3.56379 Alpha virt. eigenvalues -- 3.67064 4.20394 4.32157 4.43436 4.55238 Alpha virt. eigenvalues -- 4.62737 4.81342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17975 -10.17973 -10.17779 -10.17761 -10.17315 1 1 C 1S 0.72223 0.67987 -0.03414 0.03149 -0.01332 2 2S 0.03706 0.03401 -0.00187 0.00186 -0.00072 3 2PX -0.00018 0.00007 0.00006 0.00001 0.00007 4 2PY 0.00000 -0.00003 -0.00009 -0.00007 0.00015 5 2PZ 0.00012 0.00002 0.00003 0.00001 0.00006 6 3S -0.01902 -0.01190 0.00333 -0.00517 0.00171 7 3PX 0.00343 0.00019 -0.00054 0.00124 -0.00057 8 3PY 0.00016 0.00009 0.00139 -0.00163 -0.00106 9 3PZ 0.00086 0.00057 -0.00045 0.00077 -0.00027 10 4XX -0.00608 -0.00604 0.00017 -0.00010 0.00004 11 4YY -0.00641 -0.00624 0.00004 -0.00002 -0.00012 12 4ZZ -0.00612 -0.00604 0.00014 -0.00017 0.00001 13 4XY 0.00000 0.00001 0.00006 -0.00003 -0.00005 14 4XZ -0.00014 -0.00006 -0.00003 0.00000 -0.00004 15 4YZ 0.00002 0.00001 0.00006 -0.00008 -0.00007 16 2 C 1S 0.03236 0.03295 0.70301 -0.69992 0.00086 17 2S 0.00121 0.00147 0.03510 -0.03564 -0.00016 18 2PX -0.00009 0.00002 0.00010 -0.00002 0.00002 19 2PY -0.00004 0.00003 0.00000 0.00001 0.00010 20 2PZ 0.00003 -0.00004 -0.00003 0.00002 0.00009 21 3S 0.00577 0.00234 -0.01005 0.01914 0.00051 22 3PX 0.00021 0.00052 -0.00109 -0.00246 0.00005 23 3PY -0.00272 -0.00093 0.00068 -0.00177 -0.00056 24 3PZ 0.00104 0.00043 -0.00011 0.00044 -0.00036 25 4XX -0.00043 -0.00045 -0.00665 0.00593 -0.00008 26 4YY -0.00049 -0.00053 -0.00633 0.00603 -0.00003 27 4ZZ -0.00036 -0.00047 -0.00622 0.00589 -0.00010 28 4XY 0.00010 0.00010 0.00009 -0.00005 -0.00004 29 4XZ -0.00006 -0.00005 -0.00002 0.00001 -0.00001 30 4YZ 0.00005 0.00006 0.00008 -0.00009 -0.00002 31 3 C 1S -0.03034 0.03483 0.69956 0.70337 0.00086 32 2S -0.00112 0.00154 0.03493 0.03581 -0.00016 33 2PX -0.00009 -0.00001 -0.00010 -0.00002 -0.00002 34 2PY 0.00004 0.00003 0.00000 -0.00001 0.00010 35 2PZ -0.00003 -0.00004 -0.00003 -0.00002 0.00009 36 3S -0.00562 0.00268 -0.00995 -0.01919 0.00051 37 3PX 0.00018 -0.00053 0.00110 -0.00245 -0.00005 38 3PY 0.00266 -0.00109 0.00067 0.00177 -0.00056 39 3PZ -0.00101 0.00049 -0.00011 -0.00044 -0.00036 40 4XX 0.00041 -0.00048 -0.00662 -0.00596 -0.00008 41 4YY 0.00046 -0.00056 -0.00630 -0.00606 -0.00003 42 4ZZ 0.00033 -0.00049 -0.00619 -0.00592 -0.00010 43 4XY 0.00010 -0.00010 -0.00009 -0.00005 0.00004 44 4XZ -0.00006 0.00005 0.00002 0.00001 0.00001 45 4YZ -0.00005 0.00006 0.00008 0.00009 -0.00002 46 4 C 1S -0.68023 0.72189 -0.03398 -0.03166 -0.01332 47 2S -0.03495 0.03617 -0.00186 -0.00186 -0.00072 48 2PX -0.00018 -0.00006 -0.00006 0.00001 -0.00007 49 2PY 0.00000 -0.00003 -0.00010 0.00007 0.00015 50 2PZ -0.00012 0.00002 0.00003 -0.00001 0.00006 51 3S 0.01827 -0.01302 0.00330 0.00519 0.00171 52 3PX 0.00341 -0.00040 0.00053 0.00125 0.00057 53 3PY -0.00016 0.00010 0.00138 0.00163 -0.00106 54 3PZ -0.00083 0.00063 -0.00044 -0.00078 -0.00027 55 4XX 0.00571 -0.00640 0.00017 0.00010 0.00004 56 4YY 0.00602 -0.00661 0.00004 0.00002 -0.00012 57 4ZZ 0.00574 -0.00640 0.00014 0.00017 0.00001 58 4XY 0.00000 -0.00001 -0.00006 -0.00003 0.00005 59 4XZ -0.00014 0.00007 0.00003 0.00000 0.00004 60 4YZ -0.00002 0.00001 0.00006 0.00008 -0.00007 61 5 C 1S -0.01141 0.01346 -0.00157 -0.00111 0.70163 62 2S -0.00040 0.00043 -0.00026 -0.00021 0.03453 63 2PX -0.00011 0.00003 -0.00002 0.00004 -0.00027 64 2PY 0.00003 -0.00010 -0.00010 -0.00008 0.00010 65 2PZ -0.00001 -0.00006 0.00001 -0.00004 0.00001 66 3S -0.00553 0.00303 0.00025 -0.00008 -0.00675 67 3PX 0.00102 -0.00074 0.00005 0.00002 0.00063 68 3PY -0.00367 0.00128 0.00027 0.00015 -0.00075 69 3PZ -0.00139 0.00048 0.00002 0.00003 -0.00027 70 4XX 0.00027 -0.00021 -0.00003 -0.00008 -0.00659 71 4YY 0.00027 -0.00033 0.00000 0.00002 -0.00669 72 4ZZ 0.00019 -0.00029 -0.00011 -0.00007 -0.00678 73 4XY -0.00013 0.00012 -0.00003 0.00004 0.00009 74 4XZ -0.00008 0.00008 -0.00006 -0.00005 0.00005 75 4YZ 0.00004 -0.00004 -0.00003 -0.00003 0.00007 76 6 C 1S 0.01219 0.01275 -0.00158 0.00110 0.70181 77 2S 0.00042 0.00041 -0.00026 0.00021 0.03454 78 2PX -0.00011 -0.00002 0.00002 0.00004 0.00027 79 2PY -0.00004 -0.00010 -0.00010 0.00008 0.00010 80 2PZ 0.00000 -0.00006 0.00001 0.00004 0.00001 81 3S 0.00570 0.00270 0.00025 0.00008 -0.00675 82 3PX 0.00107 0.00068 -0.00005 0.00002 -0.00063 83 3PY 0.00374 0.00106 0.00027 -0.00015 -0.00075 84 3PZ 0.00141 0.00039 0.00002 -0.00003 -0.00027 85 4XX -0.00029 -0.00019 -0.00003 0.00008 -0.00659 86 4YY -0.00029 -0.00031 0.00000 -0.00002 -0.00669 87 4ZZ -0.00021 -0.00028 -0.00011 0.00007 -0.00678 88 4XY -0.00014 -0.00012 0.00003 0.00004 -0.00009 89 4XZ -0.00008 -0.00007 0.00006 -0.00005 -0.00005 90 4YZ -0.00004 -0.00003 -0.00003 0.00003 0.00007 91 7 H 1S 0.00019 -0.00010 -0.00018 0.00013 0.00004 92 2S -0.00005 -0.00006 0.00176 0.00181 0.00039 93 3PX 0.00001 0.00000 -0.00004 -0.00003 0.00003 94 3PY -0.00004 -0.00001 0.00011 0.00012 -0.00004 95 3PZ 0.00004 0.00000 0.00010 0.00017 -0.00001 96 8 H 1S -0.00019 -0.00009 -0.00018 -0.00013 0.00004 97 2S 0.00004 -0.00006 0.00177 -0.00181 0.00039 98 3PX 0.00001 0.00000 0.00004 -0.00003 -0.00003 99 3PY 0.00004 -0.00002 0.00011 -0.00012 -0.00004 100 3PZ -0.00004 0.00000 0.00010 -0.00017 -0.00001 101 9 H 1S -0.00025 -0.00009 -0.00013 -0.00019 -0.00011 102 2S 0.00025 0.00013 0.00193 -0.00202 -0.00019 103 3PX 0.00003 0.00000 0.00002 -0.00003 0.00001 104 3PY 0.00001 -0.00005 -0.00001 0.00006 0.00005 105 3PZ 0.00002 0.00003 -0.00014 0.00019 0.00002 106 10 H 1S -0.00006 -0.00004 -0.00009 0.00009 -0.00001 107 2S 0.00123 0.00199 -0.00005 0.00023 0.00012 108 3PX 0.00021 0.00012 -0.00004 0.00001 -0.00004 109 3PY -0.00001 -0.00001 0.00001 0.00002 -0.00001 110 3PZ -0.00014 -0.00007 0.00000 -0.00004 -0.00001 111 11 H 1S 0.00028 -0.00010 -0.00010 0.00021 -0.00011 112 2S 0.00239 0.00162 -0.00008 -0.00002 0.00030 113 3PX -0.00019 -0.00001 0.00000 0.00000 -0.00002 114 3PY 0.00001 0.00000 0.00000 -0.00004 -0.00002 115 3PZ 0.00016 0.00016 -0.00005 0.00003 -0.00007 116 12 H 1S -0.00028 -0.00008 -0.00010 -0.00021 -0.00011 117 2S -0.00229 0.00176 -0.00008 0.00002 0.00030 118 3PX -0.00019 0.00002 0.00000 0.00000 0.00002 119 3PY -0.00001 0.00000 0.00000 0.00004 -0.00002 120 3PZ 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0.00000 0.00000 0.00038 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21892 137 2S 0.12100 0.17280 138 3PX 0.00000 0.00000 0.00017 139 3PY 0.00000 0.00000 0.00000 0.00016 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.68395 3 2PX 0.71011 4 2PY 0.68978 5 2PZ 0.70406 6 3S 0.59500 7 3PX 0.28906 8 3PY 0.24323 9 3PZ 0.30830 10 4XX -0.00419 11 4YY -0.00372 12 4ZZ -0.00493 13 4XY 0.00717 14 4XZ 0.00295 15 4YZ 0.00587 16 2 C 1S 1.99218 17 2S 0.68545 18 2PX 0.68199 19 2PY 0.69059 20 2PZ 0.71286 21 3S 0.58228 22 3PX 0.25530 23 3PY 0.26723 24 3PZ 0.30910 25 4XX -0.00403 26 4YY -0.00642 27 4ZZ -0.00787 28 4XY 0.00722 29 4XZ 0.00624 30 4YZ 0.00668 31 3 C 1S 1.99218 32 2S 0.68545 33 2PX 0.68198 34 2PY 0.69061 35 2PZ 0.71286 36 3S 0.58228 37 3PX 0.25527 38 3PY 0.26725 39 3PZ 0.30910 40 4XX -0.00403 41 4YY -0.00642 42 4ZZ -0.00787 43 4XY 0.00722 44 4XZ 0.00624 45 4YZ 0.00668 46 4 C 1S 1.99225 47 2S 0.68395 48 2PX 0.71011 49 2PY 0.68978 50 2PZ 0.70406 51 3S 0.59500 52 3PX 0.28905 53 3PY 0.24323 54 3PZ 0.30829 55 4XX -0.00419 56 4YY -0.00372 57 4ZZ -0.00493 58 4XY 0.00717 59 4XZ 0.00295 60 4YZ 0.00587 61 5 C 1S 1.99192 62 2S 0.70782 63 2PX 0.76641 64 2PY 0.69263 65 2PZ 0.59065 66 3S 0.51619 67 3PX 0.18640 68 3PY 0.23079 69 3PZ 0.39234 70 4XX -0.00069 71 4YY -0.00555 72 4ZZ -0.02149 73 4XY 0.01222 74 4XZ 0.00714 75 4YZ 0.00316 76 6 C 1S 1.99192 77 2S 0.70782 78 2PX 0.76641 79 2PY 0.69264 80 2PZ 0.59065 81 3S 0.51619 82 3PX 0.18638 83 3PY 0.23081 84 3PZ 0.39234 85 4XX -0.00069 86 4YY -0.00555 87 4ZZ -0.02149 88 4XY 0.01222 89 4XZ 0.00714 90 4YZ 0.00316 91 7 H 1S 0.53663 92 2S 0.36161 93 3PX 0.00284 94 3PY 0.00527 95 3PZ 0.00377 96 8 H 1S 0.53663 97 2S 0.36161 98 3PX 0.00284 99 3PY 0.00527 100 3PZ 0.00377 101 9 H 1S 0.53630 102 2S 0.35154 103 3PX 0.00278 104 3PY 0.00249 105 3PZ 0.00664 106 10 H 1S 0.53629 107 2S 0.35921 108 3PX 0.00708 109 3PY 0.00216 110 3PZ 0.00263 111 11 H 1S 0.53111 112 2S 0.34960 113 3PX 0.00243 114 3PY 0.00234 115 3PZ 0.00723 116 12 H 1S 0.53111 117 2S 0.34961 118 3PX 0.00243 119 3PY 0.00234 120 3PZ 0.00723 121 13 H 1S 0.53629 122 2S 0.35921 123 3PX 0.00708 124 3PY 0.00216 125 3PZ 0.00263 126 14 H 1S 0.53702 127 2S 0.37243 128 3PX 0.00368 129 3PY 0.00584 130 3PZ 0.00342 131 15 H 1S 0.53702 132 2S 0.37243 133 3PX 0.00367 134 3PY 0.00585 135 3PZ 0.00342 136 16 H 1S 0.53630 137 2S 0.35154 138 3PX 0.00277 139 3PY 0.00249 140 3PZ 0.00664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923844 0.371569 -0.042723 -0.019797 -0.050019 0.387422 2 C 0.371569 4.918182 0.367545 -0.042722 -0.021207 -0.038824 3 C -0.042723 0.367545 4.918173 0.371578 -0.038826 -0.021204 4 C -0.019797 -0.042722 0.371578 4.923842 0.387420 -0.050022 5 C -0.050019 -0.021207 -0.038826 0.387420 4.840518 0.684825 6 C 0.387422 -0.038824 -0.021204 -0.050022 0.684825 4.840513 7 H 0.002214 -0.034122 0.372673 -0.031514 0.004410 0.000773 8 H -0.031514 0.372673 -0.034122 0.002212 0.000773 0.004410 9 H -0.038238 0.386108 -0.034963 0.002304 0.001616 -0.002483 10 H 0.376934 -0.030786 0.004753 0.000231 0.005456 -0.030235 11 H 0.378796 -0.038650 -0.004378 0.002940 -0.011123 -0.037022 12 H 0.002940 -0.004379 -0.038652 0.378792 -0.037020 -0.011123 13 H 0.000231 0.004754 -0.030786 0.376934 -0.030236 0.005456 14 H 0.006101 -0.000050 0.003680 -0.051178 0.377106 -0.041250 15 H -0.051178 0.003680 -0.000050 0.006102 -0.041251 0.377106 16 H 0.002303 -0.034964 0.386109 -0.038242 -0.002484 0.001616 7 8 9 10 11 12 1 C 0.002214 -0.031514 -0.038238 0.376934 0.378796 0.002940 2 C -0.034122 0.372673 0.386108 -0.030786 -0.038650 -0.004379 3 C 0.372673 -0.034122 -0.034963 0.004753 -0.004378 -0.038652 4 C -0.031514 0.002212 0.002304 0.000231 0.002940 0.378792 5 C 0.004410 0.000773 0.001616 0.005456 -0.011123 -0.037020 6 C 0.000773 0.004410 -0.002483 -0.030235 -0.037022 -0.011123 7 H 0.647955 -0.011431 0.004972 -0.000147 0.000843 -0.006887 8 H -0.011431 0.647954 -0.039574 0.000115 -0.006889 0.000843 9 H 0.004972 -0.039574 0.634446 -0.008002 0.006015 -0.000026 10 H -0.000147 0.000115 -0.008002 0.636516 -0.040522 -0.000097 11 H 0.000843 -0.006889 0.006015 -0.040522 0.635879 0.003366 12 H -0.006887 0.000843 -0.000026 -0.000097 0.003366 0.635883 13 H 0.000113 -0.000147 -0.000175 -0.000003 -0.000097 -0.040521 14 H -0.000162 0.000013 -0.000009 -0.000152 -0.000165 0.003761 15 H 0.000013 -0.000162 0.000243 -0.006510 0.003761 -0.000165 16 H -0.039573 0.004972 -0.012498 -0.000175 -0.000026 0.006016 13 14 15 16 1 C 0.000231 0.006101 -0.051178 0.002303 2 C 0.004754 -0.000050 0.003680 -0.034964 3 C -0.030786 0.003680 -0.000050 0.386109 4 C 0.376934 -0.051178 0.006102 -0.038242 5 C -0.030236 0.377106 -0.041251 -0.002484 6 C 0.005456 -0.041250 0.377106 0.001616 7 H 0.000113 -0.000162 0.000013 -0.039573 8 H -0.000147 0.000013 -0.000162 0.004972 9 H -0.000175 -0.000009 0.000243 -0.012498 10 H -0.000003 -0.000152 -0.006510 -0.000175 11 H -0.000097 -0.000165 0.003761 -0.000026 12 H -0.040521 0.003761 -0.000165 0.006016 13 H 0.636516 -0.006510 -0.000152 -0.008000 14 H -0.006510 0.640106 -0.009145 0.000244 15 H -0.000152 -0.009145 0.640107 -0.000009 16 H -0.008000 0.000244 -0.000009 0.634448 Mulliken charges: 1 1 C -0.218884 2 C -0.178807 3 C -0.178807 4 C -0.218881 5 C -0.069958 6 C -0.069956 7 H 0.089873 8 H 0.089874 9 H 0.100264 10 H 0.092626 11 H 0.107274 12 H 0.107271 13 H 0.092626 14 H 0.077611 15 H 0.077611 16 H 0.100264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018984 2 C 0.011331 3 C 0.011330 4 C -0.018984 5 C 0.007653 6 C 0.007655 Electronic spatial extent (au): = 550.6185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2416 Z= 0.0848 Tot= 0.2561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7629 YY= -38.0683 ZZ= -38.4869 XY= -0.0003 XZ= 0.0002 YZ= 0.7516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0098 YY= -0.2956 ZZ= -0.7142 XY= -0.0003 XZ= 0.0002 YZ= 0.7516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -1.2223 ZZZ= 1.2049 XYY= 0.0005 XXY= -1.7637 XXZ= -1.0262 XZZ= 0.0007 YZZ= 1.7823 YYZ= -1.6955 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4325 YYYY= -329.9572 ZZZZ= -86.1109 XXXY= 0.0001 XXXZ= 0.0009 YYYX= -0.0014 YYYZ= 8.5535 ZZZX= -0.0003 ZZZY= -1.9615 XXYY= -108.7633 XXZZ= -70.7102 YYZZ= -71.2693 XXYZ= 1.7544 YYXZ= 0.0010 ZZXY= -0.0001 N-N= 2.360895431824D+02 E-N=-1.014500633313D+03 KE= 2.322868027184D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179748 15.887840 2 O -10.179735 15.884021 3 O -10.177787 15.883311 4 O -10.177607 15.889867 5 O -10.173146 15.874261 6 O -10.172288 15.888518 7 O -0.822149 1.356904 8 O -0.730537 1.411486 9 O -0.730372 1.498139 10 O -0.614087 1.390790 11 O -0.586871 1.370462 12 O -0.494702 1.282351 13 O -0.486085 0.919299 14 O -0.464733 0.880785 15 O -0.395676 1.021109 16 O -0.395009 1.187909 17 O -0.390440 1.233105 18 O -0.371110 1.183128 19 O -0.369980 1.120495 20 O -0.317521 1.232686 21 O -0.312451 1.327664 22 O -0.296343 1.269862 23 O -0.233902 1.149409 24 V 0.028037 1.292054 25 V 0.088100 0.889248 26 V 0.114647 0.860844 27 V 0.130869 0.885022 28 V 0.148070 1.025033 29 V 0.150483 0.976211 30 V 0.168887 1.293437 31 V 0.186470 1.297594 32 V 0.190905 1.105280 33 V 0.209036 1.288474 34 V 0.213704 1.167016 35 V 0.233401 1.581012 36 V 0.247817 1.080091 37 V 0.250351 1.404581 38 V 0.310147 1.606476 39 V 0.366325 1.664695 40 V 0.416235 1.555427 41 V 0.496784 1.571035 42 V 0.512377 1.693691 43 V 0.543869 1.738446 44 V 0.563194 1.789670 45 V 0.580455 1.891742 46 V 0.613704 2.268423 47 V 0.618551 2.218278 48 V 0.626924 2.280587 49 V 0.635019 1.926520 50 V 0.653676 2.505332 51 V 0.689027 2.221487 52 V 0.704364 2.306270 53 V 0.714480 2.339639 54 V 0.769356 2.187865 55 V 0.806734 2.450677 56 V 0.834708 2.674228 57 V 0.836186 2.272725 58 V 0.838808 2.565127 59 V 0.842886 2.456888 60 V 0.858355 2.477977 61 V 0.868602 2.416731 62 V 0.906035 2.408833 63 V 0.906387 2.420257 64 V 0.916961 2.489390 65 V 0.931303 2.424910 66 V 0.953130 2.629626 67 V 0.962069 2.228176 68 V 1.109098 2.153544 69 V 1.132341 2.108429 70 V 1.142267 2.286073 71 V 1.264685 2.319966 72 V 1.331427 2.298394 73 V 1.373415 2.361904 74 V 1.422948 2.510486 75 V 1.436009 2.454797 76 V 1.512128 2.587984 77 V 1.553976 2.558233 78 V 1.636297 2.697642 79 V 1.663013 2.656080 80 V 1.691334 2.849942 81 V 1.748917 2.920324 82 V 1.780295 2.796839 83 V 1.830329 3.062404 84 V 1.848620 3.015255 85 V 1.849849 3.129419 86 V 1.908175 3.257184 87 V 1.911153 3.293502 88 V 1.945419 2.934616 89 V 1.996692 3.149607 90 V 2.005949 3.379185 91 V 2.015416 3.190890 92 V 2.078029 3.187883 93 V 2.128783 3.205599 94 V 2.151136 3.265052 95 V 2.153541 3.284683 96 V 2.217765 3.353835 97 V 2.219034 3.088183 98 V 2.287127 3.268980 99 V 2.305758 3.311017 100 V 2.335791 3.531004 101 V 2.337618 3.465159 102 V 2.368259 3.538100 103 V 2.385678 3.613671 104 V 2.401892 3.395184 105 V 2.437283 3.608772 106 V 2.479377 3.371415 107 V 2.480751 3.677755 108 V 2.500329 3.592717 109 V 2.505247 3.518670 110 V 2.549357 3.606094 111 V 2.624347 3.558673 112 V 2.640190 3.681406 113 V 2.655644 3.661942 114 V 2.718079 3.877053 115 V 2.722972 4.002283 116 V 2.752698 3.710790 117 V 2.769302 4.100029 118 V 2.807951 3.912048 119 V 2.824545 3.968299 120 V 2.875567 3.930440 121 V 2.885985 3.995571 122 V 2.969681 4.210219 123 V 3.040601 4.217193 124 V 3.160614 4.688635 125 V 3.220243 4.949725 126 V 3.262747 4.920157 127 V 3.296022 4.934545 128 V 3.301543 5.010935 129 V 3.343940 4.970871 130 V 3.434612 5.035102 131 V 3.479007 5.109727 132 V 3.489495 5.114364 133 V 3.563787 5.175939 134 V 3.670644 5.592460 135 V 4.203937 10.016956 136 V 4.321570 10.052769 137 V 4.434359 9.942236 138 V 4.552381 10.177986 139 V 4.627373 10.229552 140 V 4.813422 10.587242 Total kinetic energy from orbitals= 2.322868027184D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C6H10|JDN15|05-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.1160180349, -1.4022462738,0.3232373201|C,1.2405784988,-0.7754946888,-0.0845072747| C,1.2381187414,0.7793659892,-0.0846958196|C,-0.1203900868,1.4019079656 ,0.3230720978|C,-1.2746066757,0.666298343,-0.3107756058|C,-1.272512919 2,-0.6703133174,-0.3107125876|H,2.0212486196,1.1645238146,0.5776456927 |H,2.0248277595,-1.1580162593,0.5780370319|H,1.4883679603,-1.131790620 2,-1.0899001495|H,-0.1266896402,-2.4662146876,0.0646480372|H,-0.216766 0246,-1.3561732641,1.4185208562|H,-0.2209371481,1.3556149828,1.4183646 589|H,-0.134400443,2.4658149377,0.0643887642|H,-2.0926733387,1.2311579 478,-0.7516732152|H,-2.0888065992,-1.2377737887,-0.7515563817|H,1.4846 343308,1.1362029193,-1.0902104251||Version=EM64W-G09RevD.01|State=1-A| HF=-234.6535781|RMSD=6.558e-009|RMSF=1.428e-005|Dipole=0.0915136,0.000 1405,0.0421182|Quadrupole=-0.3267793,0.7507749,-0.4239956,-0.0016493,0 .5780092,0.0008492|PG=C01 [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:41:47 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1160180349,-1.4022462738,0.3232373201 C,0,1.2405784988,-0.7754946888,-0.0845072747 C,0,1.2381187414,0.7793659892,-0.0846958196 C,0,-0.1203900868,1.4019079656,0.3230720978 C,0,-1.2746066757,0.666298343,-0.3107756058 C,0,-1.2725129192,-0.6703133174,-0.3107125876 H,0,2.0212486196,1.1645238146,0.5776456927 H,0,2.0248277595,-1.1580162593,0.5780370319 H,0,1.4883679603,-1.1317906202,-1.0899001495 H,0,-0.1266896402,-2.4662146876,0.0646480372 H,0,-0.2167660246,-1.3561732641,1.4185208562 H,0,-0.2209371481,1.3556149828,1.4183646589 H,0,-0.134400443,2.4658149377,0.0643887642 H,0,-2.0926733387,1.2311579478,-0.7516732152 H,0,-2.0888065992,-1.2377737887,-0.7515563817 H,0,1.4846343308,1.1362029193,-1.0902104251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5549 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.549 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1009 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.095 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3366 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3778 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8478 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.9721 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 111.394 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.1283 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.946 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.7822 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0534 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 107.9507 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.5087 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.0027 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.2387 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7819 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.5085 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.0028 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.0542 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 107.9501 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.2389 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3763 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 108.9725 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.8478 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.1292 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 111.3942 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9461 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.1091 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 119.5171 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 121.3725 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 119.1093 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 119.517 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 121.3725 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 41.9737 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8394 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -79.1443 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 165.8754 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -70.2589 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 44.7574 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -78.4695 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 45.3962 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 160.4125 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -44.4703 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 135.9278 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -167.4916 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 12.9065 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 75.881 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -103.7209 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0075 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 123.0822 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -120.5205 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -123.0666 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 0.0081 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 116.4054 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 120.5363 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -116.389 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 0.0083 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -41.9844 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 78.4592 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -165.8853 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -165.8503 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -45.4067 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 70.2489 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 79.1331 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -160.4233 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -44.7677 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 44.4714 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -135.925 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -75.88 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 103.7236 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 167.4918 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -12.9046 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0017 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 179.5959 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) -179.5943 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116018 -1.402246 0.323237 2 6 0 1.240578 -0.775495 -0.084507 3 6 0 1.238119 0.779366 -0.084696 4 6 0 -0.120390 1.401908 0.323072 5 6 0 -1.274607 0.666298 -0.310776 6 6 0 -1.272513 -0.670313 -0.310713 7 1 0 2.021249 1.164524 0.577646 8 1 0 2.024828 -1.158016 0.578037 9 1 0 1.488368 -1.131791 -1.089900 10 1 0 -0.126690 -2.466215 0.064648 11 1 0 -0.216766 -1.356173 1.418521 12 1 0 -0.220937 1.355615 1.418365 13 1 0 -0.134400 2.465815 0.064389 14 1 0 -2.092673 1.231158 -0.751673 15 1 0 -2.088807 -1.237774 -0.751556 16 1 0 1.484634 1.136203 -1.090210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549009 0.000000 3 C 2.599909 1.554863 0.000000 4 C 2.804158 2.599892 1.548993 0.000000 5 C 2.454216 2.907941 2.525408 1.508344 0.000000 6 C 1.508343 2.525443 2.907907 2.454215 1.336613 7 H 3.349767 2.193528 1.095598 2.169741 3.449664 8 H 2.169745 1.095598 2.193530 3.349654 3.873549 9 H 2.155031 1.095062 2.173840 3.317261 3.387357 10 H 1.094994 2.179496 3.524032 3.876751 3.357275 11 H 1.100872 2.172587 2.989461 2.969227 2.863544 12 H 2.969194 2.989361 2.172579 1.100872 2.138996 13 H 3.876756 3.524035 2.179483 1.094994 2.163118 14 H 3.463729 3.947446 3.426828 2.252584 1.087516 15 H 2.252582 3.426873 3.947403 3.463728 2.117239 16 H 3.317175 2.173842 1.095063 2.155010 2.905467 6 7 8 9 10 6 C 0.000000 7 H 3.873587 0.000000 8 H 3.449665 2.322543 0.000000 9 H 2.905608 2.887513 1.752282 0.000000 10 H 2.163115 4.249596 2.569821 2.392087 0.000000 11 H 2.138984 3.474147 2.402170 3.041382 1.753077 12 H 2.863548 2.402233 3.473896 3.924322 4.055590 13 H 3.357276 2.569750 4.249500 4.111998 4.932036 14 H 2.117239 4.323874 4.942681 4.303694 4.266384 15 H 1.087516 4.942708 4.323907 3.594703 2.454620 16 H 3.387179 1.752285 2.887611 2.267997 4.111870 11 12 13 14 15 11 H 0.000000 12 H 2.711791 0.000000 13 H 4.055620 1.753078 0.000000 14 H 3.863037 2.868440 2.454622 0.000000 15 H 2.868412 3.863050 4.266385 2.468935 0.000000 16 H 3.924339 3.041392 2.392121 3.594545 4.303479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402062 -0.093616 0.342686 2 6 0 0.777751 1.219947 -0.190433 3 6 0 -0.777112 1.220324 -0.190506 4 6 0 -1.402096 -0.092856 0.342723 5 6 0 -0.668658 -1.302733 -0.180124 6 6 0 0.667955 -1.303087 -0.180158 7 1 0 -1.160773 2.062776 0.395508 8 1 0 1.161769 2.062129 0.395736 9 1 0 1.134401 1.371783 -1.214595 10 1 0 2.465984 -0.130417 0.086314 11 1 0 1.355911 -0.091201 1.442588 12 1 0 -1.355880 -0.090410 1.442621 13 1 0 -2.466052 -0.129100 0.086411 14 1 0 -1.235055 -2.157481 -0.542465 15 1 0 1.233880 -2.158135 -0.542527 16 1 0 -1.133595 1.372183 -1.214723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6234579 4.5533935 2.5892754 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.649512777802 -0.176908083280 0.647583218200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.649512777802 -0.176908083280 0.647583218200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.649512777802 -0.176908083280 0.647583218200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.649512777802 -0.176908083280 0.647583218200 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.469735990805 2.305365899572 -0.359865701928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.469735990805 2.305365899572 -0.359865701928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.469735990805 2.305365899572 -0.359865701928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.469735990805 2.305365899572 -0.359865701928 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.468528474218 2.306077465613 -0.360003811583 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 C3 Shell 10 SP 3 bf 32 - 35 -1.468528474218 2.306077465613 -0.360003811583 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 C3 Shell 11 SP 1 bf 36 - 39 -1.468528474218 2.306077465613 -0.360003811583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.468528474218 2.306077465613 -0.360003811583 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.649577024231 -0.175473308181 0.647651693610 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 14 SP 3 bf 47 - 50 -2.649577024231 -0.175473308181 0.647651693610 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 15 SP 1 bf 51 - 54 -2.649577024231 -0.175473308181 0.647651693610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.649577024231 -0.175473308181 0.647651693610 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.263581031520 -2.461808835712 -0.340384699566 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.263581031520 -2.461808835712 -0.340384699566 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.263581031520 -2.461808835712 -0.340384699566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.263581031520 -2.461808835712 -0.340384699566 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.262251965226 -2.462477075823 -0.340448679389 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 C6 Shell 22 SP 3 bf 77 - 80 1.262251965226 -2.462477075823 -0.340448679389 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 C6 Shell 23 SP 1 bf 81 - 84 1.262251965226 -2.462477075823 -0.340448679389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.262251965226 -2.462477075823 -0.340448679389 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.193543955213 3.898082211646 0.747402354908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.193543955213 3.898082211646 0.747402354908 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -2.193543955213 3.898082211646 0.747402354908 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 2.195425799669 3.896859885151 0.747831887059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 2.195425799669 3.896859885151 0.747831887059 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 2.195425799669 3.896859885151 0.747831887059 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 2.143707733677 2.592293342545 -2.295251269994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 2.143707733677 2.592293342545 -2.295251269994 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 2.143707733677 2.592293342545 -2.295251269994 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 4.660033995876 -0.246453082889 0.163110022294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 4.660033995876 -0.246453082889 0.163110022294 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 4.660033995876 -0.246453082889 0.163110022294 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.562300720194 -0.172344707703 2.726095725044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.562300720194 -0.172344707703 2.726095725044 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.562300720194 -0.172344707703 2.726095725044 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -2.562242248965 -0.170849473319 2.726158606606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -2.562242248965 -0.170849473319 2.726158606606 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -2.562242248965 -0.170849473319 2.726158606606 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -4.660162344330 -0.243963724162 0.163293131783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -4.660162344330 -0.243963724162 0.163293131783 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -4.660162344330 -0.243963724162 0.163293131783 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -2.333915303916 -4.077048006312 -1.025111042138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -2.333915303916 -4.077048006312 -1.025111042138 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -2.333915303916 -4.077048006312 -1.025111042138 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 131 - 131 2.331695080874 -4.078283700442 -1.025228281504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 132 - 132 2.331695080874 -4.078283700442 -1.025228281504 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 P 1 bf 133 - 135 2.331695080874 -4.078283700442 -1.025228281504 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 136 - 136 -2.142184701045 2.593050882348 -2.295493250123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 137 - 137 -2.142184701045 2.593050882348 -2.295493250123 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 54 P 1 bf 138 - 140 -2.142184701045 2.593050882348 -2.295493250123 0.1100000000D+01 0.1000000000D+01 There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0895431824 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\TS_D.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=50194461. 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) = -234.653578148 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 6.05D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 9.96D+00 1.12D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.07D-02 4.51D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.22D-04 1.65D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 8.53D-08 5.06D-05. 20 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 3.74D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 2.29D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 59.30 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17975 -10.17973 -10.17779 -10.17761 -10.17315 Alpha occ. eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 Alpha occ. eigenvalues -- -0.58687 -0.49470 -0.48609 -0.46473 -0.39568 Alpha occ. eigenvalues -- -0.39501 -0.39044 -0.37111 -0.36998 -0.31752 Alpha occ. eigenvalues -- -0.31245 -0.29634 -0.23390 Alpha virt. eigenvalues -- 0.02804 0.08810 0.11465 0.13087 0.14807 Alpha virt. eigenvalues -- 0.15048 0.16889 0.18647 0.19090 0.20904 Alpha virt. eigenvalues -- 0.21370 0.23340 0.24782 0.25035 0.31015 Alpha virt. eigenvalues -- 0.36633 0.41623 0.49678 0.51238 0.54387 Alpha virt. eigenvalues -- 0.56319 0.58046 0.61370 0.61855 0.62692 Alpha virt. eigenvalues -- 0.63502 0.65368 0.68903 0.70436 0.71448 Alpha virt. eigenvalues -- 0.76936 0.80673 0.83471 0.83619 0.83881 Alpha virt. eigenvalues -- 0.84289 0.85836 0.86860 0.90603 0.90639 Alpha virt. eigenvalues -- 0.91696 0.93130 0.95313 0.96207 1.10910 Alpha virt. eigenvalues -- 1.13234 1.14227 1.26468 1.33143 1.37342 Alpha virt. eigenvalues -- 1.42295 1.43601 1.51213 1.55398 1.63630 Alpha virt. eigenvalues -- 1.66301 1.69133 1.74892 1.78030 1.83033 Alpha virt. eigenvalues -- 1.84862 1.84985 1.90818 1.91115 1.94542 Alpha virt. eigenvalues -- 1.99669 2.00595 2.01542 2.07803 2.12878 Alpha virt. eigenvalues -- 2.15114 2.15354 2.21776 2.21903 2.28713 Alpha virt. eigenvalues -- 2.30576 2.33579 2.33762 2.36826 2.38568 Alpha virt. eigenvalues -- 2.40189 2.43728 2.47938 2.48075 2.50033 Alpha virt. eigenvalues -- 2.50525 2.54936 2.62435 2.64019 2.65564 Alpha virt. eigenvalues -- 2.71808 2.72297 2.75270 2.76930 2.80795 Alpha virt. eigenvalues -- 2.82455 2.87557 2.88598 2.96968 3.04060 Alpha virt. eigenvalues -- 3.16061 3.22024 3.26275 3.29602 3.30154 Alpha virt. eigenvalues -- 3.34394 3.43461 3.47901 3.48949 3.56379 Alpha virt. eigenvalues -- 3.67064 4.20394 4.32157 4.43436 4.55238 Alpha virt. eigenvalues -- 4.62737 4.81342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17975 -10.17973 -10.17779 -10.17761 -10.17315 1 1 C 1S 0.72746 0.67427 -0.03414 0.03148 -0.01332 2 2S 0.03732 0.03373 -0.00187 0.00186 -0.00072 3 2PX -0.00017 0.00007 0.00006 0.00001 0.00007 4 2PY 0.00000 -0.00003 -0.00009 -0.00007 0.00015 5 2PZ 0.00012 0.00002 0.00003 0.00001 0.00006 6 3S -0.01911 -0.01176 0.00333 -0.00517 0.00171 7 3PX 0.00343 0.00016 -0.00054 0.00124 -0.00057 8 3PY 0.00016 0.00008 0.00139 -0.00163 -0.00106 9 3PZ 0.00087 0.00057 -0.00045 0.00077 -0.00027 10 4XX -0.00612 -0.00600 0.00017 -0.00010 0.00004 11 4YY -0.00646 -0.00619 0.00004 -0.00002 -0.00012 12 4ZZ -0.00616 -0.00600 0.00014 -0.00017 0.00001 13 4XY 0.00000 0.00001 0.00006 -0.00003 -0.00005 14 4XZ -0.00014 -0.00006 -0.00003 0.00000 -0.00004 15 4YZ 0.00002 0.00001 0.00006 -0.00008 -0.00007 16 2 C 1S 0.03262 0.03270 0.70310 -0.69983 0.00086 17 2S 0.00122 0.00146 0.03511 -0.03563 -0.00016 18 2PX -0.00009 0.00002 0.00010 -0.00002 0.00002 19 2PY -0.00004 0.00003 0.00000 0.00001 0.00010 20 2PZ 0.00003 -0.00004 -0.00003 0.00002 0.00009 21 3S 0.00579 0.00229 -0.01005 0.01914 0.00051 22 3PX 0.00021 0.00051 -0.00109 -0.00246 0.00005 23 3PY -0.00273 -0.00091 0.00068 -0.00177 -0.00056 24 3PZ 0.00104 0.00042 -0.00011 0.00044 -0.00036 25 4XX -0.00044 -0.00045 -0.00665 0.00593 -0.00008 26 4YY -0.00049 -0.00053 -0.00633 0.00602 -0.00003 27 4ZZ -0.00037 -0.00047 -0.00622 0.00589 -0.00010 28 4XY 0.00010 0.00010 0.00009 -0.00005 -0.00004 29 4XZ -0.00006 -0.00005 -0.00002 0.00001 -0.00001 30 4YZ 0.00006 0.00006 0.00008 -0.00009 -0.00002 31 3 C 1S -0.03007 0.03506 0.69946 0.70347 0.00086 32 2S -0.00111 0.00154 0.03492 0.03582 -0.00016 33 2PX -0.00009 -0.00001 -0.00010 -0.00002 -0.00002 34 2PY 0.00004 0.00003 0.00000 -0.00001 0.00010 35 2PZ -0.00003 -0.00004 -0.00003 -0.00002 0.00009 36 3S -0.00560 0.00272 -0.00995 -0.01919 0.00051 37 3PX 0.00017 -0.00053 0.00110 -0.00245 -0.00005 38 3PY 0.00265 -0.00111 0.00067 0.00177 -0.00056 39 3PZ -0.00101 0.00050 -0.00011 -0.00044 -0.00036 40 4XX 0.00040 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0.68545 33 2PX 0.68198 34 2PY 0.69061 35 2PZ 0.71286 36 3S 0.58228 37 3PX 0.25527 38 3PY 0.26725 39 3PZ 0.30910 40 4XX -0.00403 41 4YY -0.00642 42 4ZZ -0.00787 43 4XY 0.00722 44 4XZ 0.00624 45 4YZ 0.00668 46 4 C 1S 1.99225 47 2S 0.68395 48 2PX 0.71011 49 2PY 0.68978 50 2PZ 0.70406 51 3S 0.59500 52 3PX 0.28905 53 3PY 0.24323 54 3PZ 0.30829 55 4XX -0.00419 56 4YY -0.00372 57 4ZZ -0.00493 58 4XY 0.00717 59 4XZ 0.00295 60 4YZ 0.00587 61 5 C 1S 1.99192 62 2S 0.70782 63 2PX 0.76641 64 2PY 0.69263 65 2PZ 0.59065 66 3S 0.51619 67 3PX 0.18640 68 3PY 0.23079 69 3PZ 0.39234 70 4XX -0.00069 71 4YY -0.00555 72 4ZZ -0.02149 73 4XY 0.01222 74 4XZ 0.00714 75 4YZ 0.00316 76 6 C 1S 1.99192 77 2S 0.70782 78 2PX 0.76641 79 2PY 0.69264 80 2PZ 0.59065 81 3S 0.51619 82 3PX 0.18638 83 3PY 0.23081 84 3PZ 0.39234 85 4XX -0.00069 86 4YY -0.00555 87 4ZZ -0.02149 88 4XY 0.01222 89 4XZ 0.00714 90 4YZ 0.00316 91 7 H 1S 0.53663 92 2S 0.36161 93 3PX 0.00284 94 3PY 0.00527 95 3PZ 0.00377 96 8 H 1S 0.53663 97 2S 0.36161 98 3PX 0.00284 99 3PY 0.00527 100 3PZ 0.00377 101 9 H 1S 0.53630 102 2S 0.35154 103 3PX 0.00278 104 3PY 0.00249 105 3PZ 0.00664 106 10 H 1S 0.53629 107 2S 0.35921 108 3PX 0.00708 109 3PY 0.00216 110 3PZ 0.00263 111 11 H 1S 0.53111 112 2S 0.34960 113 3PX 0.00243 114 3PY 0.00234 115 3PZ 0.00723 116 12 H 1S 0.53111 117 2S 0.34961 118 3PX 0.00243 119 3PY 0.00234 120 3PZ 0.00723 121 13 H 1S 0.53629 122 2S 0.35921 123 3PX 0.00708 124 3PY 0.00216 125 3PZ 0.00263 126 14 H 1S 0.53702 127 2S 0.37243 128 3PX 0.00368 129 3PY 0.00584 130 3PZ 0.00342 131 15 H 1S 0.53702 132 2S 0.37243 133 3PX 0.00367 134 3PY 0.00585 135 3PZ 0.00342 136 16 H 1S 0.53630 137 2S 0.35154 138 3PX 0.00277 139 3PY 0.00249 140 3PZ 0.00664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923844 0.371569 -0.042723 -0.019797 -0.050019 0.387422 2 C 0.371569 4.918182 0.367545 -0.042722 -0.021207 -0.038824 3 C -0.042723 0.367545 4.918173 0.371578 -0.038826 -0.021204 4 C -0.019797 -0.042722 0.371578 4.923842 0.387420 -0.050022 5 C -0.050019 -0.021207 -0.038826 0.387420 4.840516 0.684825 6 C 0.387422 -0.038824 -0.021204 -0.050022 0.684825 4.840514 7 H 0.002214 -0.034122 0.372673 -0.031514 0.004410 0.000773 8 H -0.031514 0.372673 -0.034122 0.002212 0.000773 0.004410 9 H -0.038238 0.386108 -0.034963 0.002304 0.001616 -0.002483 10 H 0.376934 -0.030786 0.004753 0.000231 0.005456 -0.030235 11 H 0.378796 -0.038650 -0.004378 0.002940 -0.011123 -0.037022 12 H 0.002940 -0.004379 -0.038652 0.378792 -0.037020 -0.011123 13 H 0.000231 0.004754 -0.030786 0.376934 -0.030236 0.005456 14 H 0.006101 -0.000050 0.003680 -0.051178 0.377106 -0.041250 15 H -0.051178 0.003680 -0.000050 0.006102 -0.041251 0.377106 16 H 0.002303 -0.034964 0.386109 -0.038242 -0.002484 0.001616 7 8 9 10 11 12 1 C 0.002214 -0.031514 -0.038238 0.376934 0.378796 0.002940 2 C -0.034122 0.372673 0.386108 -0.030786 -0.038650 -0.004379 3 C 0.372673 -0.034122 -0.034963 0.004753 -0.004378 -0.038652 4 C -0.031514 0.002212 0.002304 0.000231 0.002940 0.378792 5 C 0.004410 0.000773 0.001616 0.005456 -0.011123 -0.037020 6 C 0.000773 0.004410 -0.002483 -0.030235 -0.037022 -0.011123 7 H 0.647955 -0.011431 0.004972 -0.000147 0.000843 -0.006887 8 H -0.011431 0.647954 -0.039574 0.000115 -0.006889 0.000843 9 H 0.004972 -0.039574 0.634446 -0.008002 0.006015 -0.000026 10 H -0.000147 0.000115 -0.008002 0.636516 -0.040522 -0.000097 11 H 0.000843 -0.006889 0.006015 -0.040522 0.635879 0.003366 12 H -0.006887 0.000843 -0.000026 -0.000097 0.003366 0.635883 13 H 0.000113 -0.000147 -0.000175 -0.000003 -0.000097 -0.040521 14 H -0.000162 0.000013 -0.000009 -0.000152 -0.000165 0.003761 15 H 0.000013 -0.000162 0.000243 -0.006510 0.003761 -0.000165 16 H -0.039573 0.004972 -0.012498 -0.000175 -0.000026 0.006016 13 14 15 16 1 C 0.000231 0.006101 -0.051178 0.002303 2 C 0.004754 -0.000050 0.003680 -0.034964 3 C -0.030786 0.003680 -0.000050 0.386109 4 C 0.376934 -0.051178 0.006102 -0.038242 5 C -0.030236 0.377106 -0.041251 -0.002484 6 C 0.005456 -0.041250 0.377106 0.001616 7 H 0.000113 -0.000162 0.000013 -0.039573 8 H -0.000147 0.000013 -0.000162 0.004972 9 H -0.000175 -0.000009 0.000243 -0.012498 10 H -0.000003 -0.000152 -0.006510 -0.000175 11 H -0.000097 -0.000165 0.003761 -0.000026 12 H -0.040521 0.003761 -0.000165 0.006016 13 H 0.636516 -0.006510 -0.000152 -0.008000 14 H -0.006510 0.640106 -0.009145 0.000244 15 H -0.000152 -0.009145 0.640107 -0.000009 16 H -0.008000 0.000244 -0.000009 0.634448 Mulliken charges: 1 1 C -0.218884 2 C -0.178807 3 C -0.178807 4 C -0.218881 5 C -0.069957 6 C -0.069957 7 H 0.089873 8 H 0.089874 9 H 0.100264 10 H 0.092626 11 H 0.107274 12 H 0.107271 13 H 0.092626 14 H 0.077611 15 H 0.077611 16 H 0.100264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018984 2 C 0.011331 3 C 0.011330 4 C -0.018984 5 C 0.007654 6 C 0.007654 APT charges: 1 1 C 0.116032 2 C 0.116344 3 C 0.116346 4 C 0.116035 5 C -0.019489 6 C -0.019486 7 H -0.056846 8 H -0.056846 9 H -0.050975 10 H -0.044578 11 H -0.052542 12 H -0.052542 13 H -0.044579 14 H -0.007949 15 H -0.007949 16 H -0.050975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018911 2 C 0.008523 3 C 0.008524 4 C 0.018914 5 C -0.027437 6 C -0.027435 Electronic spatial extent (au): = 550.6185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2416 Z= 0.0848 Tot= 0.2561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7629 YY= -38.0683 ZZ= -38.4869 XY= -0.0003 XZ= 0.0002 YZ= 0.7516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0098 YY= -0.2956 ZZ= -0.7142 XY= -0.0003 XZ= 0.0002 YZ= 0.7516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -1.2223 ZZZ= 1.2049 XYY= 0.0005 XXY= -1.7637 XXZ= -1.0262 XZZ= 0.0007 YZZ= 1.7823 YYZ= -1.6955 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4325 YYYY= -329.9572 ZZZZ= -86.1109 XXXY= 0.0001 XXXZ= 0.0010 YYYX= -0.0014 YYYZ= 8.5535 ZZZX= -0.0003 ZZZY= -1.9615 XXYY= -108.7633 XXZZ= -70.7102 YYZZ= -71.2693 XXYZ= 1.7544 YYXZ= 0.0010 ZZXY= -0.0001 N-N= 2.360895431824D+02 E-N=-1.014500630193D+03 KE= 2.322868017073D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179748 15.887838 2 O -10.179735 15.884023 3 O -10.177786 15.883311 4 O -10.177607 15.889867 5 O -10.173146 15.874261 6 O -10.172288 15.888518 7 O -0.822149 1.356904 8 O -0.730537 1.411486 9 O -0.730372 1.498139 10 O -0.614087 1.390790 11 O -0.586871 1.370462 12 O -0.494702 1.282351 13 O -0.486085 0.919299 14 O -0.464733 0.880785 15 O -0.395676 1.021109 16 O -0.395009 1.187909 17 O -0.390440 1.233106 18 O -0.371110 1.183128 19 O -0.369980 1.120495 20 O -0.317521 1.232686 21 O -0.312450 1.327664 22 O -0.296343 1.269862 23 O -0.233902 1.149409 24 V 0.028037 1.292054 25 V 0.088100 0.889248 26 V 0.114647 0.860844 27 V 0.130869 0.885022 28 V 0.148070 1.025033 29 V 0.150483 0.976211 30 V 0.168887 1.293437 31 V 0.186470 1.297594 32 V 0.190905 1.105280 33 V 0.209036 1.288473 34 V 0.213704 1.167016 35 V 0.233401 1.581012 36 V 0.247817 1.080091 37 V 0.250351 1.404581 38 V 0.310147 1.606476 39 V 0.366325 1.664694 40 V 0.416235 1.555427 41 V 0.496784 1.571035 42 V 0.512377 1.693691 43 V 0.543869 1.738446 44 V 0.563194 1.789670 45 V 0.580455 1.891742 46 V 0.613704 2.268422 47 V 0.618551 2.218278 48 V 0.626924 2.280588 49 V 0.635019 1.926520 50 V 0.653676 2.505332 51 V 0.689027 2.221487 52 V 0.704364 2.306270 53 V 0.714480 2.339639 54 V 0.769356 2.187865 55 V 0.806734 2.450677 56 V 0.834708 2.674228 57 V 0.836186 2.272725 58 V 0.838808 2.565127 59 V 0.842886 2.456888 60 V 0.858355 2.477977 61 V 0.868602 2.416731 62 V 0.906035 2.408833 63 V 0.906387 2.420257 64 V 0.916961 2.489390 65 V 0.931303 2.424910 66 V 0.953130 2.629626 67 V 0.962069 2.228176 68 V 1.109098 2.153544 69 V 1.132341 2.108429 70 V 1.142267 2.286073 71 V 1.264685 2.319966 72 V 1.331427 2.298394 73 V 1.373415 2.361904 74 V 1.422948 2.510485 75 V 1.436009 2.454797 76 V 1.512128 2.587984 77 V 1.553976 2.558233 78 V 1.636297 2.697642 79 V 1.663013 2.656079 80 V 1.691334 2.849942 81 V 1.748917 2.920324 82 V 1.780295 2.796839 83 V 1.830329 3.062404 84 V 1.848620 3.015255 85 V 1.849849 3.129419 86 V 1.908175 3.257184 87 V 1.911153 3.293502 88 V 1.945419 2.934616 89 V 1.996692 3.149607 90 V 2.005949 3.379185 91 V 2.015416 3.190890 92 V 2.078029 3.187883 93 V 2.128783 3.205599 94 V 2.151136 3.265052 95 V 2.153541 3.284683 96 V 2.217765 3.353835 97 V 2.219034 3.088183 98 V 2.287127 3.268980 99 V 2.305758 3.311017 100 V 2.335791 3.531004 101 V 2.337618 3.465159 102 V 2.368259 3.538100 103 V 2.385678 3.613671 104 V 2.401892 3.395185 105 V 2.437283 3.608772 106 V 2.479377 3.371415 107 V 2.480751 3.677755 108 V 2.500329 3.592717 109 V 2.505248 3.518670 110 V 2.549357 3.606094 111 V 2.624347 3.558673 112 V 2.640190 3.681406 113 V 2.655644 3.661942 114 V 2.718079 3.877053 115 V 2.722972 4.002283 116 V 2.752698 3.710790 117 V 2.769302 4.100029 118 V 2.807951 3.912048 119 V 2.824545 3.968299 120 V 2.875567 3.930440 121 V 2.885985 3.995571 122 V 2.969681 4.210219 123 V 3.040601 4.217193 124 V 3.160614 4.688635 125 V 3.220243 4.949725 126 V 3.262747 4.920157 127 V 3.296022 4.934545 128 V 3.301543 5.010935 129 V 3.343940 4.970871 130 V 3.434612 5.035102 131 V 3.479007 5.109727 132 V 3.489495 5.114364 133 V 3.563787 5.175939 134 V 3.670644 5.592460 135 V 4.203937 10.016956 136 V 4.321570 10.052769 137 V 4.434359 9.942236 138 V 4.552381 10.177986 139 V 4.627373 10.229552 140 V 4.813422 10.587242 Total kinetic energy from orbitals= 2.322868017073D+02 Exact polarizability: 70.176 -0.003 60.662 0.001 3.466 47.051 Approx polarizability: 103.304 -0.006 78.801 0.001 5.608 69.521 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 --- -31.8866 -5.6826 -0.0006 0.0001 0.0007 3.7728 Low frequencies --- 4.8266 184.7820 417.2606 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3514879 0.7524633 2.0967082 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 -- -31.8570 184.7819 417.2606 Red. masses -- 1.6396 1.7683 2.1909 Frc consts -- 0.0010 0.0356 0.2247 IR Inten -- 0.0628 0.1185 0.3764 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 -0.10 0.00 0.13 -0.05 0.03 0.01 2 6 0.00 0.06 0.13 0.00 -0.03 -0.06 0.08 0.04 -0.02 3 6 0.00 -0.06 -0.13 0.00 -0.03 -0.06 0.08 -0.04 0.02 4 6 0.02 0.02 0.06 0.10 0.00 0.13 -0.05 -0.03 -0.01 5 6 -0.02 0.00 0.05 0.00 0.03 -0.07 -0.01 -0.09 0.18 6 6 -0.02 0.00 -0.05 0.00 0.03 -0.07 -0.01 0.09 -0.18 7 1 -0.16 0.07 -0.42 -0.01 0.03 -0.15 0.08 -0.04 0.02 8 1 -0.16 -0.07 0.42 0.01 0.03 -0.15 0.08 0.04 -0.02 9 1 0.16 0.35 0.24 0.03 -0.17 -0.07 0.08 0.02 -0.03 10 1 0.00 -0.01 -0.15 -0.03 0.00 0.40 0.02 0.00 0.34 11 1 0.12 -0.12 -0.05 -0.40 0.03 0.11 -0.42 -0.04 0.00 12 1 0.12 0.12 0.05 0.40 0.03 0.11 -0.42 0.04 0.00 13 1 0.00 0.01 0.15 0.03 0.00 0.40 0.02 0.00 -0.34 14 1 -0.05 0.00 0.09 -0.03 0.12 -0.24 0.00 -0.16 0.33 15 1 -0.05 0.00 -0.09 0.03 0.12 -0.24 0.00 0.16 -0.33 16 1 0.16 -0.35 -0.24 -0.03 -0.17 -0.07 0.08 -0.02 0.03 4 5 6 A A A Frequencies -- 445.6152 529.9572 697.2696 Red. masses -- 2.4767 4.0664 1.7670 Frc consts -- 0.2898 0.6729 0.5062 IR Inten -- 1.7386 0.0133 0.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.07 -0.01 0.15 -0.04 -0.04 -0.02 -0.09 2 6 0.02 -0.12 0.00 0.16 0.17 -0.06 0.01 0.03 -0.07 3 6 -0.02 -0.12 0.00 0.16 -0.17 0.06 0.01 -0.03 0.07 4 6 -0.16 -0.01 0.07 -0.01 -0.15 0.04 -0.04 0.02 0.09 5 6 0.00 0.14 -0.01 -0.17 -0.09 -0.14 0.07 0.12 -0.04 6 6 0.00 0.14 -0.01 -0.17 0.09 0.14 0.07 -0.12 0.04 7 1 0.01 0.02 -0.20 0.07 -0.17 -0.01 -0.01 0.14 -0.18 8 1 -0.01 0.02 -0.20 0.07 0.17 0.01 -0.01 -0.14 0.18 9 1 -0.06 -0.30 -0.06 0.12 0.27 -0.06 -0.01 0.33 -0.03 10 1 0.12 -0.02 -0.14 -0.04 -0.16 -0.10 0.04 0.00 0.28 11 1 0.34 -0.02 0.07 0.07 0.33 -0.03 -0.38 0.14 -0.10 12 1 -0.34 -0.02 0.07 0.07 -0.33 0.03 -0.38 -0.14 0.10 13 1 -0.12 -0.02 -0.14 -0.04 0.16 0.10 0.04 0.00 -0.28 14 1 0.09 0.20 -0.30 -0.05 -0.12 -0.26 0.00 0.19 -0.11 15 1 -0.09 0.20 -0.30 -0.05 0.12 0.26 0.00 -0.19 0.12 16 1 0.06 -0.30 -0.06 0.12 -0.27 0.06 -0.01 -0.33 0.03 7 8 9 A A A Frequencies -- 697.8782 764.1681 817.0292 Red. masses -- 1.3332 1.3343 3.0743 Frc consts -- 0.3826 0.4591 1.2091 IR Inten -- 27.7369 2.0648 0.4316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.07 0.02 0.01 0.15 -0.06 0.05 2 6 0.00 0.05 -0.03 -0.04 0.03 0.06 0.15 0.18 -0.01 3 6 0.00 0.05 -0.03 0.04 0.03 0.06 -0.15 0.18 -0.01 4 6 0.02 -0.01 0.01 0.07 0.02 0.01 -0.15 -0.06 0.05 5 6 0.00 -0.07 0.08 0.00 -0.04 -0.02 -0.02 -0.09 -0.04 6 6 0.00 -0.07 0.08 0.00 -0.04 -0.02 0.02 -0.09 -0.04 7 1 0.01 0.00 0.06 -0.21 0.16 -0.30 -0.31 0.26 -0.23 8 1 -0.01 0.00 0.06 0.21 0.16 -0.30 0.31 0.26 -0.23 9 1 0.05 0.12 0.00 -0.22 -0.36 -0.06 0.01 -0.07 -0.10 10 1 -0.05 -0.05 -0.11 -0.13 0.10 -0.25 0.19 -0.19 0.23 11 1 0.12 0.11 0.01 0.20 -0.10 0.02 -0.04 -0.12 0.05 12 1 -0.12 0.11 0.01 -0.20 -0.10 0.02 0.04 -0.12 0.05 13 1 0.05 -0.05 -0.12 0.13 0.10 -0.25 -0.19 -0.19 0.23 14 1 -0.02 0.23 -0.60 -0.08 0.00 0.01 0.03 -0.16 0.04 15 1 0.02 0.23 -0.60 0.08 0.00 0.01 -0.03 -0.16 0.04 16 1 -0.05 0.12 0.00 0.22 -0.36 -0.06 -0.01 -0.07 -0.10 10 11 12 A A A Frequencies -- 887.3499 943.0027 958.4616 Red. masses -- 2.3514 2.5349 1.6199 Frc consts -- 1.0908 1.3281 0.8768 IR Inten -- 1.9962 0.8326 2.7571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.08 -0.12 -0.13 -0.01 -0.01 0.00 0.12 2 6 -0.05 0.14 -0.02 0.09 0.04 -0.03 -0.01 0.03 -0.07 3 6 -0.05 -0.14 0.02 -0.09 0.04 -0.03 0.01 0.03 -0.07 4 6 0.15 0.03 -0.08 0.12 -0.13 -0.01 0.01 0.00 0.12 5 6 -0.06 0.09 0.03 0.05 0.15 0.05 -0.01 -0.03 -0.07 6 6 -0.06 -0.09 -0.03 -0.05 0.15 0.05 0.01 -0.03 -0.07 7 1 -0.21 -0.32 0.18 -0.21 -0.05 0.03 0.29 0.04 0.09 8 1 -0.21 0.32 -0.18 0.21 -0.05 0.03 -0.29 0.04 0.09 9 1 -0.16 0.05 -0.07 0.17 -0.03 -0.01 0.34 0.09 0.06 10 1 0.18 -0.07 0.21 -0.18 -0.45 -0.22 -0.09 0.04 -0.24 11 1 -0.03 -0.06 0.07 0.09 -0.16 0.00 0.34 -0.07 0.13 12 1 -0.03 0.06 -0.07 -0.09 -0.16 0.00 -0.34 -0.07 0.13 13 1 0.18 0.07 -0.21 0.18 -0.45 -0.22 0.09 0.04 -0.24 14 1 -0.28 0.20 0.12 0.09 0.11 0.11 -0.10 -0.08 0.17 15 1 -0.28 -0.20 -0.12 -0.09 0.11 0.11 0.10 -0.08 0.17 16 1 -0.16 -0.05 0.07 -0.17 -0.03 -0.01 -0.34 0.09 0.06 13 14 15 A A A Frequencies -- 975.2115 999.1771 1050.1728 Red. masses -- 1.2671 2.3560 1.8542 Frc consts -- 0.7100 1.3858 1.2048 IR Inten -- 0.0111 0.5443 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.13 -0.04 0.01 -0.05 -0.14 0.00 2 6 0.02 0.04 0.03 -0.06 -0.10 -0.06 -0.01 0.09 -0.03 3 6 0.02 -0.04 -0.03 -0.06 0.10 0.06 -0.01 -0.09 0.03 4 6 -0.03 -0.01 0.01 0.13 0.04 -0.01 -0.05 0.14 0.00 5 6 0.01 -0.01 0.09 -0.06 -0.15 0.02 0.06 -0.06 -0.03 6 6 0.01 0.01 -0.09 -0.06 0.15 -0.02 0.06 0.06 0.03 7 1 0.03 -0.11 0.09 -0.13 0.24 -0.18 -0.08 -0.13 0.06 8 1 0.03 0.11 -0.09 -0.13 -0.24 0.18 -0.08 0.13 -0.06 9 1 0.00 -0.10 0.00 -0.07 0.24 -0.01 -0.10 0.08 -0.06 10 1 -0.04 0.04 -0.04 0.17 -0.18 0.21 -0.08 -0.47 -0.07 11 1 0.00 -0.14 -0.01 -0.13 0.12 0.00 0.03 -0.22 0.01 12 1 0.00 0.14 0.01 -0.13 -0.12 0.00 0.03 0.22 -0.01 13 1 -0.04 -0.04 0.04 0.17 0.18 -0.21 -0.08 0.47 0.07 14 1 0.01 0.28 -0.59 0.01 -0.03 -0.36 0.29 -0.21 -0.03 15 1 0.01 -0.28 0.59 0.01 0.03 0.36 0.29 0.21 0.03 16 1 0.00 0.10 0.00 -0.07 -0.24 0.01 -0.10 -0.08 0.06 16 17 18 A A A Frequencies -- 1079.3817 1097.3062 1171.2510 Red. masses -- 2.7574 2.0062 1.0608 Frc consts -- 1.8928 1.4232 0.8574 IR Inten -- 0.5538 1.4130 0.9420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.01 -0.05 -0.01 0.13 -0.01 0.01 -0.02 2 6 0.22 -0.10 0.03 0.02 0.00 -0.12 0.03 0.00 -0.01 3 6 -0.22 -0.10 0.03 0.02 0.00 0.12 -0.03 0.00 -0.01 4 6 0.04 0.13 -0.01 -0.05 0.01 -0.13 0.01 0.01 -0.02 5 6 -0.02 -0.05 -0.03 0.02 0.03 0.09 0.01 0.00 0.03 6 6 0.02 -0.05 -0.03 0.02 -0.03 -0.09 -0.01 0.00 0.03 7 1 -0.32 -0.20 0.12 -0.10 0.14 -0.16 -0.08 -0.04 0.03 8 1 0.32 -0.20 0.12 -0.10 -0.14 0.16 0.08 -0.04 0.03 9 1 0.21 -0.05 0.03 0.11 0.29 -0.05 0.29 -0.14 0.06 10 1 -0.06 0.06 -0.09 -0.14 0.00 -0.26 0.00 0.39 0.00 11 1 0.10 0.27 0.00 0.33 0.25 0.14 -0.03 -0.30 -0.02 12 1 -0.10 0.27 0.00 0.33 -0.25 -0.14 0.03 -0.30 -0.02 13 1 0.06 0.06 -0.09 -0.14 0.00 0.26 0.00 0.39 0.00 14 1 -0.32 0.12 0.03 -0.05 0.12 0.02 0.32 -0.14 -0.12 15 1 0.32 0.12 0.03 -0.05 -0.12 -0.02 -0.32 -0.14 -0.12 16 1 -0.21 -0.05 0.03 0.11 -0.29 0.05 -0.29 -0.14 0.06 19 20 21 A A A Frequencies -- 1192.7742 1245.3916 1252.0729 Red. masses -- 1.1274 1.2681 1.2281 Frc consts -- 0.9451 1.1588 1.1343 IR Inten -- 0.6277 1.1946 5.1088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 -0.03 0.07 -0.01 0.01 0.01 0.00 2 6 -0.02 0.01 -0.02 0.05 -0.03 0.04 0.00 0.00 -0.09 3 6 0.02 0.01 -0.02 -0.05 -0.03 0.04 0.00 0.00 0.09 4 6 0.00 -0.03 0.05 0.03 0.07 -0.01 0.01 -0.01 0.00 5 6 0.01 0.01 -0.03 0.05 -0.02 -0.01 -0.01 -0.02 -0.04 6 6 -0.01 0.01 -0.03 -0.05 -0.02 -0.01 -0.01 0.02 0.04 7 1 -0.32 -0.22 0.09 0.29 0.21 -0.08 -0.15 0.02 -0.05 8 1 0.32 -0.22 0.09 -0.29 0.21 -0.08 -0.15 -0.02 0.05 9 1 -0.17 0.13 -0.05 -0.02 -0.03 0.01 0.27 0.04 0.01 10 1 -0.03 0.13 -0.06 -0.05 -0.31 -0.03 0.01 0.28 0.00 11 1 0.09 0.36 0.05 0.01 0.15 -0.01 -0.02 -0.55 0.00 12 1 -0.09 0.36 0.05 -0.01 0.15 -0.01 -0.02 0.55 0.00 13 1 0.03 0.13 -0.06 0.05 -0.31 -0.03 0.01 -0.28 0.00 14 1 0.30 -0.20 0.00 0.41 -0.23 -0.09 -0.02 -0.03 -0.01 15 1 -0.30 -0.20 0.00 -0.41 -0.23 -0.09 -0.02 0.03 0.01 16 1 0.17 0.13 -0.05 0.02 -0.03 0.01 0.27 -0.04 -0.01 22 23 24 A A A Frequencies -- 1292.9742 1343.0310 1346.1483 Red. masses -- 1.1721 1.1951 1.3045 Frc consts -- 1.1545 1.2701 1.3928 IR Inten -- 0.9629 0.1141 0.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.01 -0.06 -0.04 0.00 -0.09 -0.01 2 6 -0.01 0.06 0.01 -0.03 0.03 0.04 0.05 -0.02 0.01 3 6 -0.01 -0.06 -0.01 0.03 0.03 0.04 0.05 0.02 -0.01 4 6 0.01 0.04 -0.03 -0.01 -0.06 -0.04 0.00 0.09 0.01 5 6 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.04 -0.01 -0.01 7 1 0.48 0.20 -0.07 0.05 0.08 -0.02 -0.27 -0.19 0.08 8 1 0.48 -0.20 0.07 -0.05 0.08 -0.02 -0.27 0.19 -0.08 9 1 -0.30 0.14 -0.08 0.37 -0.33 0.12 -0.08 0.05 -0.03 10 1 0.01 0.30 0.00 0.02 0.05 0.00 0.02 0.46 -0.01 11 1 0.03 -0.10 0.03 -0.07 0.45 -0.04 -0.02 0.22 -0.01 12 1 0.03 0.10 -0.03 0.07 0.45 -0.04 -0.02 -0.22 0.01 13 1 0.01 -0.30 0.00 -0.02 0.05 0.00 0.02 -0.46 0.01 14 1 -0.02 -0.02 -0.01 -0.04 0.01 0.03 0.27 -0.16 -0.07 15 1 -0.02 0.02 0.01 0.04 0.01 0.03 0.27 0.16 0.07 16 1 -0.30 -0.14 0.08 -0.37 -0.33 0.12 -0.08 -0.05 0.03 25 26 27 A A A Frequencies -- 1366.2094 1389.7140 1419.2253 Red. masses -- 1.4101 1.4448 1.5953 Frc consts -- 1.5507 1.6440 1.8932 IR Inten -- 1.4478 0.7305 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.02 0.03 0.09 0.00 -0.03 -0.05 -0.01 2 6 -0.07 0.08 -0.03 -0.10 0.01 -0.01 0.04 -0.01 0.01 3 6 -0.07 -0.08 0.03 0.10 0.01 -0.01 0.04 0.01 -0.01 4 6 0.02 0.07 0.02 -0.03 0.09 0.00 -0.03 0.05 0.01 5 6 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.08 -0.11 -0.05 6 6 0.01 0.03 0.00 0.00 -0.02 -0.01 0.08 0.11 0.05 7 1 0.15 0.08 -0.06 -0.30 -0.26 0.11 -0.19 -0.12 0.03 8 1 0.15 -0.08 0.06 0.30 -0.26 0.11 -0.19 0.12 -0.03 9 1 0.48 -0.32 0.10 0.23 -0.18 0.07 -0.12 0.02 -0.04 10 1 0.03 0.11 0.00 0.03 -0.44 0.05 -0.06 0.12 -0.09 11 1 -0.04 0.29 -0.02 -0.01 -0.14 0.00 -0.07 0.06 -0.02 12 1 -0.04 -0.29 0.02 0.01 -0.14 0.00 -0.07 -0.06 0.02 13 1 0.03 -0.11 0.00 -0.03 -0.44 0.05 -0.06 -0.12 0.09 14 1 -0.05 0.01 -0.01 0.04 -0.05 -0.02 -0.55 0.24 0.10 15 1 -0.05 -0.01 0.01 -0.04 -0.05 -0.02 -0.55 -0.24 -0.10 16 1 0.48 0.32 -0.10 -0.23 -0.18 0.07 -0.12 -0.02 0.04 28 29 30 A A A Frequencies -- 1495.5146 1504.8738 1504.9020 Red. masses -- 1.0823 1.0881 1.0907 Frc consts -- 1.4261 1.4519 1.4553 IR Inten -- 0.0431 0.3718 4.2188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 -0.01 -0.02 -0.05 -0.01 -0.04 2 6 0.02 0.02 -0.01 -0.03 -0.03 0.01 0.00 0.01 -0.01 3 6 0.02 -0.02 0.01 -0.03 0.03 -0.01 0.00 0.02 -0.01 4 6 -0.04 0.00 0.03 -0.03 0.01 0.02 0.04 0.00 -0.04 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 7 1 -0.12 0.08 -0.20 0.17 -0.16 0.36 0.08 -0.05 0.13 8 1 -0.12 -0.08 0.20 0.18 0.16 -0.37 -0.07 -0.04 0.11 9 1 -0.11 -0.20 -0.08 0.21 0.36 0.14 -0.06 -0.12 -0.04 10 1 0.09 0.01 0.43 0.04 0.02 0.22 0.09 0.00 0.47 11 1 0.43 0.00 0.00 0.22 0.02 0.00 0.48 0.01 0.00 12 1 0.43 0.00 0.00 0.25 -0.02 0.00 -0.47 0.01 0.00 13 1 0.09 -0.01 -0.43 0.04 -0.02 -0.24 -0.09 0.00 0.46 14 1 -0.03 0.00 0.01 -0.04 0.01 0.01 0.01 -0.01 0.00 15 1 -0.03 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 16 1 -0.11 0.20 0.08 0.21 -0.35 -0.14 0.07 -0.14 -0.05 31 32 33 A A A Frequencies -- 1526.6601 1716.5540 3000.1519 Red. masses -- 1.0934 6.1901 1.0715 Frc consts -- 1.5015 10.7463 5.6823 IR Inten -- 0.3619 1.6064 48.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.06 0.01 0.01 -0.01 0.00 -0.05 2 6 0.03 0.04 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 3 6 -0.03 0.04 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 4 6 -0.01 0.00 0.01 -0.06 0.01 0.01 0.01 0.00 -0.05 5 6 -0.01 0.00 0.00 0.48 -0.06 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.48 -0.06 -0.02 0.00 0.00 0.00 7 1 0.21 -0.16 0.40 -0.02 -0.05 0.06 0.02 -0.04 -0.03 8 1 -0.21 -0.16 0.40 0.02 -0.05 0.06 -0.02 -0.04 -0.03 9 1 -0.23 -0.38 -0.16 0.00 -0.05 -0.01 0.01 0.01 -0.04 10 1 -0.03 0.01 -0.15 0.10 0.22 0.13 0.14 0.00 -0.05 11 1 -0.14 -0.02 0.00 0.02 0.03 -0.01 -0.04 0.00 0.69 12 1 0.14 -0.02 0.00 -0.02 0.03 -0.01 0.04 0.00 0.69 13 1 0.03 0.01 -0.15 -0.10 0.22 0.13 -0.14 0.00 -0.05 14 1 0.00 0.00 0.00 -0.15 0.36 0.15 0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.15 0.36 0.15 -0.01 0.01 0.00 16 1 0.23 -0.38 -0.16 0.00 -0.05 -0.01 -0.01 0.01 -0.04 34 35 36 A A A Frequencies -- 3003.5252 3042.0094 3055.5809 Red. masses -- 1.0717 1.0606 1.0627 Frc consts -- 5.6961 5.7828 5.8461 IR Inten -- 13.6590 21.8905 55.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 -0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 3 6 0.00 0.00 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 4 6 0.01 0.00 -0.05 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.03 -0.17 0.39 0.29 -0.17 0.38 0.28 8 1 0.02 0.05 0.03 -0.17 -0.39 -0.29 0.17 0.38 0.28 9 1 -0.02 -0.01 0.05 -0.15 -0.05 0.45 0.14 0.05 -0.44 10 1 -0.14 0.00 0.05 0.08 0.00 -0.02 -0.16 0.00 0.04 11 1 0.04 0.00 -0.68 0.00 0.00 -0.02 0.00 0.00 0.04 12 1 0.04 0.00 0.68 0.00 0.00 0.02 0.00 0.00 0.04 13 1 -0.14 0.00 -0.05 0.08 0.00 0.02 0.16 0.00 0.04 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 -0.05 -0.15 0.05 -0.45 -0.14 0.05 -0.44 37 38 39 A A A Frequencies -- 3072.7285 3081.3588 3082.6940 Red. masses -- 1.0999 1.0902 1.0966 Frc consts -- 6.1186 6.0988 6.1400 IR Inten -- 26.9491 8.1580 48.3008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.05 0.00 0.02 -0.05 0.00 0.02 2 6 0.00 -0.02 -0.05 -0.01 -0.02 -0.01 0.00 0.01 0.03 3 6 0.00 0.02 0.05 0.01 -0.02 -0.01 0.00 -0.01 -0.03 4 6 -0.03 0.00 -0.01 0.05 0.00 0.02 -0.05 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.34 -0.24 -0.08 0.19 0.13 -0.06 0.14 0.10 8 1 0.15 0.34 0.24 0.08 0.19 0.13 -0.06 -0.14 -0.10 9 1 -0.13 -0.06 0.38 -0.01 0.00 0.01 0.10 0.04 -0.29 10 1 0.35 -0.01 -0.09 0.63 -0.02 -0.16 0.56 -0.02 -0.14 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.10 0.00 0.00 -0.16 12 1 -0.01 0.00 0.00 0.01 0.00 -0.10 0.00 0.00 0.16 13 1 0.35 0.01 0.09 -0.63 -0.02 -0.16 0.56 0.02 0.14 14 1 -0.01 -0.02 -0.01 0.03 0.04 0.02 -0.03 -0.04 -0.02 15 1 -0.01 0.02 0.01 -0.03 0.04 0.02 -0.03 0.04 0.02 16 1 -0.13 0.06 -0.38 0.00 0.00 0.01 0.10 -0.04 0.29 40 41 42 A A A Frequencies -- 3100.2543 3162.3226 3185.5815 Red. masses -- 1.1052 1.0849 1.0995 Frc consts -- 6.2586 6.3921 6.5738 IR Inten -- 68.9306 8.9912 39.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.02 -0.04 -0.05 -0.02 6 6 0.00 0.00 0.00 -0.03 0.05 0.02 0.04 -0.05 -0.02 7 1 0.15 -0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.15 -0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.17 0.07 -0.49 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.15 -0.01 -0.04 0.06 0.00 -0.01 -0.05 0.00 0.01 11 1 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.15 -0.01 -0.04 0.06 0.00 0.01 0.05 0.00 0.01 14 1 0.01 0.01 0.01 0.37 0.55 0.23 0.37 0.55 0.23 15 1 -0.01 0.01 0.01 0.37 -0.55 -0.23 -0.37 0.55 0.23 16 1 -0.17 0.07 -0.49 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 390.34447 396.35081 697.00627 X 0.00037 1.00000 0.00000 Y 0.99999 -0.00037 0.00421 Z -0.00421 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22189 0.21853 0.12427 Rotational constants (GHZ): 4.62346 4.55339 2.58928 1 imaginary frequencies ignored. Zero-point vibrational energy 383388.3 (Joules/Mol) 91.63201 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.86 600.34 641.14 762.49 1003.21 (Kelvin) 1004.09 1099.47 1175.52 1276.70 1356.77 1379.01 1403.11 1437.59 1510.96 1552.99 1578.78 1685.17 1716.13 1791.84 1801.45 1860.30 1932.32 1936.80 1965.67 1999.49 2041.95 2151.71 2165.18 2165.22 2196.52 2469.74 4316.54 4321.40 4376.77 4396.29 4420.97 4433.38 4435.30 4460.57 4549.87 4583.34 Zero-point correction= 0.146025 (Hartree/Particle) Thermal correction to Energy= 0.151040 Thermal correction to Enthalpy= 0.151984 Thermal correction to Gibbs Free Energy= 0.117749 Sum of electronic and zero-point Energies= -234.507553 Sum of electronic and thermal Energies= -234.502538 Sum of electronic and thermal Enthalpies= -234.501594 Sum of electronic and thermal Free Energies= -234.535829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.779 19.733 72.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.181 Vibrational 93.002 13.772 6.744 Vibration 1 0.631 1.861 2.280 Vibration 2 0.780 1.433 0.901 Vibration 3 0.805 1.371 0.809 Vibration 4 0.885 1.184 0.587 Q Log10(Q) Ln(Q) Total Bot 0.690757D-54 -54.160675 -124.709562 Total V=0 0.101386D+14 13.005978 29.947371 Vib (Bot) 0.201048D-66 -66.696701 -153.574829 Vib (Bot) 1 0.108515D+01 0.035488 0.081715 Vib (Bot) 2 0.421694D+00 -0.375002 -0.863475 Vib (Bot) 3 0.386199D+00 -0.413189 -0.951403 Vib (Bot) 4 0.301789D+00 -0.520296 -1.198026 Vib (V=0) 0.295088D+01 0.469952 1.082105 Vib (V=0) 1 0.169480D+01 0.229118 0.527564 Vib (V=0) 2 0.115408D+01 0.062237 0.143307 Vib (V=0) 3 0.113178D+01 0.053763 0.123794 Vib (V=0) 4 0.108402D+01 0.035036 0.080674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117552D+06 5.070229 11.674633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030357 0.000018796 -0.000015459 2 6 0.000006052 -0.000049445 0.000000949 3 6 0.000010155 0.000047445 0.000000213 4 6 -0.000033897 -0.000017323 -0.000014247 5 6 0.000021013 0.000015556 0.000012133 6 6 0.000021193 -0.000014876 0.000012252 7 1 0.000000294 -0.000003363 0.000001430 8 1 0.000000031 0.000003434 0.000001737 9 1 0.000000914 0.000003205 -0.000001546 10 1 0.000003115 -0.000001604 0.000000095 11 1 0.000000716 0.000001670 0.000003332 12 1 0.000000392 -0.000001646 0.000003785 13 1 0.000002672 0.000001603 -0.000000017 14 1 -0.000001470 -0.000002590 -0.000001655 15 1 -0.000001641 0.000002405 -0.000001488 16 1 0.000000819 -0.000003268 -0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049445 RMS 0.000014278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034963 RMS 0.000005965 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 --- -0.00005 0.00299 0.00975 0.01334 0.01690 Eigenvalues --- 0.03100 0.03101 0.03835 0.04088 0.04178 Eigenvalues --- 0.04291 0.04900 0.05299 0.06922 0.06929 Eigenvalues --- 0.07518 0.07811 0.08202 0.10021 0.10303 Eigenvalues --- 0.10573 0.11460 0.11941 0.18289 0.19843 Eigenvalues --- 0.20384 0.24181 0.25345 0.26219 0.28495 Eigenvalues --- 0.29674 0.32145 0.32406 0.32839 0.33230 Eigenvalues --- 0.33580 0.33686 0.33787 0.34090 0.35581 Eigenvalues --- 0.35639 0.58730 Eigenvalue 1 is -5.32D-05 should be greater than 0.000000 Eigenvector: D24 D23 D21 D20 D22 1 -0.25928 -0.25398 -0.25398 -0.24868 -0.24178 D18 D17 D19 D16 D3 1 -0.24178 -0.23648 -0.23648 -0.22428 0.16944 Angle between quadratic step and forces= 72.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010290 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92720 0.00000 0.00000 0.00002 0.00002 2.92722 R2 2.85036 -0.00002 0.00000 -0.00011 -0.00011 2.85025 R3 2.06924 0.00000 0.00000 0.00001 0.00001 2.06924 R4 2.08035 0.00000 0.00000 0.00001 0.00001 2.08036 R5 2.93826 0.00003 0.00000 0.00018 0.00018 2.93844 R6 2.07038 0.00000 0.00000 -0.00001 -0.00001 2.07037 R7 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R8 2.92717 0.00001 0.00000 0.00003 0.00003 2.92720 R9 2.07038 0.00000 0.00000 -0.00001 -0.00001 2.07037 R10 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R11 2.85036 -0.00003 0.00000 -0.00011 -0.00011 2.85025 R12 2.08035 0.00000 0.00000 0.00002 0.00002 2.08036 R13 2.06924 0.00000 0.00000 0.00001 0.00001 2.06924 R14 2.52583 0.00000 0.00000 0.00001 0.00001 2.52584 R15 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R16 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 A1 1.94391 0.00001 0.00000 0.00005 0.00005 1.94396 A2 1.91721 -0.00001 0.00000 -0.00003 -0.00003 1.91718 A3 1.90192 0.00000 0.00000 -0.00006 -0.00006 1.90186 A4 1.94419 0.00000 0.00000 0.00005 0.00005 1.94424 A5 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A6 1.84911 0.00000 0.00000 -0.00001 -0.00001 1.84910 A7 1.98587 -0.00001 0.00000 -0.00005 -0.00005 1.98582 A8 1.90334 0.00000 0.00000 0.00002 0.00002 1.90337 A9 1.88409 0.00000 0.00000 0.00006 0.00006 1.88416 A10 1.92874 0.00000 0.00000 -0.00004 -0.00004 1.92870 A11 1.90246 0.00000 0.00000 -0.00004 -0.00004 1.90242 A12 1.85422 0.00000 0.00000 0.00005 0.00005 1.85427 A13 1.98587 -0.00001 0.00000 -0.00007 -0.00007 1.98580 A14 1.92874 0.00000 0.00000 -0.00003 -0.00003 1.92870 A15 1.90246 0.00000 0.00000 -0.00003 -0.00003 1.90243 A16 1.90335 0.00000 0.00000 0.00005 0.00005 1.90340 A17 1.88409 0.00000 0.00000 0.00004 0.00004 1.88412 A18 1.85422 0.00000 0.00000 0.00006 0.00006 1.85428 A19 1.94388 0.00001 0.00000 0.00000 0.00000 1.94388 A20 1.90193 0.00000 0.00000 -0.00005 -0.00005 1.90188 A21 1.91721 0.00000 0.00000 -0.00002 -0.00002 1.91718 A22 1.90466 0.00000 0.00000 0.00002 0.00002 1.90469 A23 1.94419 0.00000 0.00000 0.00005 0.00005 1.94424 A24 1.84911 0.00000 0.00000 0.00000 0.00000 1.84911 A25 2.07885 0.00000 0.00000 -0.00001 -0.00001 2.07884 A26 2.08597 0.00000 0.00000 0.00004 0.00004 2.08601 A27 2.11835 0.00000 0.00000 -0.00004 -0.00004 2.11831 A28 2.07885 0.00000 0.00000 0.00000 0.00000 2.07884 A29 2.08597 0.00000 0.00000 0.00004 0.00004 2.08600 A30 2.11835 0.00000 0.00000 -0.00004 -0.00004 2.11831 D1 0.73258 0.00000 0.00000 -0.00009 -0.00009 0.73249 D2 2.89444 0.00000 0.00000 -0.00016 -0.00016 2.89429 D3 -1.38133 0.00000 0.00000 -0.00005 -0.00005 -1.38138 D4 2.89507 0.00000 0.00000 -0.00001 -0.00001 2.89506 D5 -1.22625 0.00000 0.00000 -0.00008 -0.00008 -1.22633 D6 0.78116 0.00000 0.00000 0.00003 0.00003 0.78119 D7 -1.36955 0.00000 0.00000 -0.00007 -0.00007 -1.36963 D8 0.79231 0.00000 0.00000 -0.00014 -0.00014 0.79217 D9 2.79973 0.00000 0.00000 -0.00004 -0.00004 2.79969 D10 -0.77615 0.00000 0.00000 -0.00006 -0.00006 -0.77622 D11 2.37239 0.00000 0.00000 -0.00003 -0.00003 2.37235 D12 -2.92328 0.00000 0.00000 -0.00010 -0.00010 -2.92338 D13 0.22526 0.00000 0.00000 -0.00007 -0.00007 0.22519 D14 1.32437 0.00000 0.00000 -0.00011 -0.00011 1.32426 D15 -1.81027 0.00000 0.00000 -0.00008 -0.00008 -1.81035 D16 0.00013 0.00000 0.00000 0.00019 0.00019 0.00032 D17 2.14819 0.00000 0.00000 0.00018 0.00018 2.14837 D18 -2.10348 0.00000 0.00000 0.00021 0.00021 -2.10327 D19 -2.14792 0.00000 0.00000 0.00023 0.00023 -2.14769 D20 0.00014 0.00000 0.00000 0.00022 0.00022 0.00036 D21 2.03166 0.00000 0.00000 0.00025 0.00025 2.03191 D22 2.10376 0.00000 0.00000 0.00021 0.00021 2.10396 D23 -2.03137 0.00000 0.00000 0.00020 0.00020 -2.03117 D24 0.00014 0.00000 0.00000 0.00023 0.00023 0.00037 D25 -0.73277 0.00000 0.00000 -0.00019 -0.00019 -0.73295 D26 1.36937 0.00000 0.00000 -0.00019 -0.00019 1.36918 D27 -2.89524 0.00000 0.00000 -0.00023 -0.00023 -2.89547 D28 -2.89463 0.00000 0.00000 -0.00013 -0.00013 -2.89477 D29 -0.79250 0.00000 0.00000 -0.00013 -0.00013 -0.79263 D30 1.22607 0.00000 0.00000 -0.00017 -0.00017 1.22590 D31 1.38113 0.00000 0.00000 -0.00024 -0.00024 1.38089 D32 -2.79991 0.00000 0.00000 -0.00024 -0.00024 -2.80016 D33 -0.78134 0.00000 0.00000 -0.00028 -0.00028 -0.78163 D34 0.77617 0.00000 0.00000 0.00009 0.00009 0.77627 D35 -2.37234 0.00000 0.00000 0.00011 0.00011 -2.37223 D36 -1.32436 0.00000 0.00000 0.00013 0.00013 -1.32422 D37 1.81032 0.00000 0.00000 0.00015 0.00015 1.81047 D38 2.92328 0.00000 0.00000 0.00009 0.00009 2.92338 D39 -0.22523 0.00000 0.00000 0.00011 0.00011 -0.22512 D40 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D41 3.13454 0.00000 0.00000 0.00001 0.00001 3.13455 D42 -3.13451 0.00000 0.00000 0.00002 0.00002 -3.13449 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-8.968500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,10) 1.095 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5549 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.549 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1009 -DE/DX = 0.0 ! ! R13 R(4,13) 1.095 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3366 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3778 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8478 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9721 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.394 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.1283 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7822 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0534 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.9507 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.5087 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.2387 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7819 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.5085 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.0028 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.0542 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.9501 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.2389 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3763 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9725 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.8478 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.1292 -DE/DX = 0.0 ! ! A23 A(5,4,13) 111.3942 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9461 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.1091 -DE/DX = 0.0 ! ! A26 A(4,5,14) 119.5171 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.3725 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.1093 -DE/DX = 0.0 ! ! A29 A(1,6,15) 119.517 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.3725 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 41.9737 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8394 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -79.1443 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 165.8754 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -70.2589 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 44.7574 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -78.4695 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 45.3962 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 160.4125 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.4703 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 135.9278 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -167.4916 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 12.9065 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 75.881 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -103.7209 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0075 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 123.0822 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -120.5205 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.0666 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0081 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 116.4054 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 120.5363 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -116.389 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 0.0083 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -41.9844 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 78.4592 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -165.8853 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -165.8503 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.4067 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.2489 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 79.1331 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -160.4233 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -44.7677 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 44.4714 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -135.925 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -75.88 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 103.7236 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 167.4918 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -12.9046 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0017 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.5959 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -179.5943 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:44:52 2018.