Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10148. 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 23-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_B3LYP_cyclohexadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08626 0.36741 0. C 0.3089 0.36741 0. C 1.00644 1.57516 0. C 0.30878 2.78367 -0.0012 C -1.08604 2.78359 -0.00168 C -1.78364 1.57539 -0.00068 H -1.63602 -0.5849 0.00045 H 0.91076 -0.34529 0.52414 H 1.25066 1.79927 1.01736 H 0.85898 3.73582 -0.00126 H -1.63616 3.73588 -0.00263 H -2.88325 1.57557 -0.00086 H 0.23778 0.04339 -1.01728 H 1.92497 1.40982 -0.52331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.2279 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 86.1891 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 107.1857 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 107.1857 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 107.5417 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 107.1891 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 86.1893 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 124.2352 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 107.544 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 143.7003 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -107.6352 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -36.305 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 72.3595 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 95.5805 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -149.2069 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -149.2099 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -53.5725 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 61.64 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 95.5836 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -168.7791 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -53.5665 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -107.6358 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 72.3336 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 143.6955 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -36.3351 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086262 0.367412 0.000000 2 6 0 0.308898 0.367412 0.000000 3 6 0 1.006436 1.575163 0.000000 4 6 0 0.308782 2.783672 -0.001199 5 6 0 -1.086043 2.783594 -0.001678 6 6 0 -1.783644 1.575388 -0.000682 7 1 0 -1.636021 -0.584905 0.000450 8 1 0 0.910758 -0.345286 0.524143 9 1 0 1.250663 1.799272 1.017363 10 1 0 0.858982 3.735815 -0.001258 11 1 0 -1.636165 3.735875 -0.002631 12 1 0 -2.883248 1.575571 -0.000862 13 1 0 0.237782 0.043392 -1.017278 14 1 0 1.924974 1.409824 -0.523308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.184206 1.070000 1.992989 3.229356 3.748812 9 H 2.923435 1.993031 1.070000 1.701074 2.732678 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 1.700863 1.070000 1.992989 2.923455 3.208218 14 H 3.229243 1.993031 1.070000 2.184521 3.350457 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.350259 2.611083 0.000000 9 H 3.208358 3.879608 2.226642 0.000000 10 H 3.413344 4.989355 4.115108 2.222881 0.000000 11 H 2.165516 4.320781 4.839441 3.622788 2.495147 12 H 1.099604 2.494641 4.284834 4.263337 4.320988 13 H 2.732515 2.222985 1.726252 2.872074 3.879713 14 H 3.748919 4.115088 2.281709 1.726278 2.611343 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.263287 3.622361 0.000000 14 H 4.285245 4.839361 2.226602 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056570 -1.394718 -0.026824 2 6 0 -1.151846 -0.697571 -0.013105 3 6 0 -1.152401 0.696894 0.013124 4 6 0 0.055867 1.394831 0.026845 5 6 0 1.263955 0.697775 0.013607 6 6 0 1.264337 -0.697097 -0.013626 7 1 0 0.056789 -2.494125 -0.047954 8 1 0 -2.029606 -1.004168 -0.542667 9 1 0 -1.252442 1.032143 -0.998063 10 1 0 0.055180 2.494315 0.047585 11 1 0 2.216379 1.247543 0.024423 12 1 0 2.216849 -1.246402 -0.024256 13 1 0 -1.251679 -1.032840 0.998096 14 1 0 -2.030363 1.002852 0.542720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4625917 5.3626406 2.7844446 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.106902701606 -2.635634591645 -0.050690693174 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 0.106902701606 -2.635634591645 -0.050690693174 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 0.106902701606 -2.635634591645 -0.050690693174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.106902701606 -2.635634591645 -0.050690693174 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.176673328210 -1.318218904308 -0.024765290095 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 -2.176673328210 -1.318218904308 -0.024765290095 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 -2.176673328210 -1.318218904308 -0.024765290095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.176673328210 -1.318218904308 -0.024765290095 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.177722444919 1.316938604056 0.024800816066 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 -2.177722444919 1.316938604056 0.024800816066 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 -2.177722444919 1.316938604056 0.024800816066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.177722444919 1.316938604056 0.024800816066 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.105573881041 2.635848067959 0.050729278413 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 0.105573881041 2.635848067959 0.050729278413 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 0.105573881041 2.635848067959 0.050729278413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.105573881041 2.635848067959 0.050729278413 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.388528374430 1.318604042865 0.025712755055 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 2.388528374430 1.318604042865 0.025712755055 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 2.388528374430 1.318604042865 0.025712755055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.388528374430 1.318604042865 0.025712755055 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.389249936014 -1.317322168118 -0.025750145943 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 2.389249936014 -1.317322168118 -0.025750145943 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 2.389249936014 -1.317322168118 -0.025750145943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.389249936014 -1.317322168118 -0.025750145943 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.107315737142 -4.713213230078 -0.090619315620 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 0.107315737142 -4.713213230078 -0.090619315620 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.835398999279 -1.897603394412 -1.025492496238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.835398999279 -1.897603394412 -1.025492496238 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.366772148201 1.950467052532 -1.886066549716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.366772148201 1.950467052532 -1.886066549716 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.104274317279 4.713572275725 0.089922069993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.104274317279 4.713572275725 0.089922069993 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.188349804004 2.357514988880 0.046152236026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.188349804004 2.357514988880 0.046152236026 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.189237541999 -2.355358422950 -0.045837776224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.189237541999 -2.355358422950 -0.045837776224 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.365330453764 -1.951784384742 1.886128595747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.365330453764 -1.951784384742 1.886128595747 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.836830518953 1.895114810188 1.025592914094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.836830518953 1.895114810188 1.025592914094 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.5345126766 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 6.97D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.328356096 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D-01 1.78D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.17D-02 3.71D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 8.93D-05 2.02D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.47D-07 6.95D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.29D-10 1.72D-06. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 1.24D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 Solved reduced A of dimension 216 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18231 -10.18230 -10.16851 -10.16834 -10.16797 Alpha occ. eigenvalues -- -10.16780 -0.86954 -0.75647 -0.75401 -0.61197 Alpha occ. eigenvalues -- -0.60280 -0.51231 -0.48205 -0.45602 -0.45034 Alpha occ. eigenvalues -- -0.40616 -0.40324 -0.35498 -0.32824 -0.32751 Alpha occ. eigenvalues -- -0.28863 -0.16465 Alpha virt. eigenvalues -- -0.01830 0.08731 0.10805 0.12928 0.13183 Alpha virt. eigenvalues -- 0.14521 0.17861 0.18474 0.18826 0.19666 Alpha virt. eigenvalues -- 0.26707 0.29981 0.31943 0.32495 0.45193 Alpha virt. eigenvalues -- 0.47038 0.53707 0.54789 0.56782 0.59689 Alpha virt. eigenvalues -- 0.60980 0.61925 0.62235 0.62418 0.64386 Alpha virt. eigenvalues -- 0.65424 0.72034 0.72229 0.76758 0.81878 Alpha virt. eigenvalues -- 0.83279 0.84628 0.86216 0.86548 0.91454 Alpha virt. eigenvalues -- 0.91824 0.94732 0.96140 0.98930 1.00439 Alpha virt. eigenvalues -- 1.01513 1.07498 1.15661 1.17696 1.25621 Alpha virt. eigenvalues -- 1.27631 1.36800 1.45478 1.46516 1.51090 Alpha virt. eigenvalues -- 1.58847 1.59571 1.75054 1.79305 1.83442 Alpha virt. eigenvalues -- 1.89817 1.93451 2.00205 2.06709 2.07683 Alpha virt. eigenvalues -- 2.09659 2.17110 2.19956 2.21383 2.22636 Alpha virt. eigenvalues -- 2.32198 2.37868 2.39654 2.51646 2.54943 Alpha virt. eigenvalues -- 2.66439 2.67271 2.69136 2.71806 2.73760 Alpha virt. eigenvalues -- 2.74883 3.02966 3.34260 4.11295 4.17461 Alpha virt. eigenvalues -- 4.27179 4.34732 4.40952 4.67270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18231 -10.18230 -10.16851 -10.16834 -10.16797 1 1 C 1S -0.32192 0.93877 -0.01313 -0.01460 -0.01317 2 2S -0.01639 0.04706 -0.00090 -0.00114 -0.00102 3 2PX 0.00021 -0.00049 0.00016 -0.00017 0.00008 4 2PY -0.00014 0.00022 -0.00019 -0.00019 -0.00008 5 2PZ -0.00007 0.00019 0.00007 0.00000 0.00009 6 3S 0.00871 -0.01598 0.00342 0.00350 0.00904 7 3PX -0.00008 0.00011 -0.00155 0.00100 -0.00148 8 3PY 0.00298 -0.00305 0.00166 0.00138 0.00449 9 3PZ 0.00018 -0.00019 -0.00015 0.00001 -0.00013 10 4XX 0.00295 -0.00860 -0.00006 -0.00011 -0.00013 11 4YY 0.00299 -0.00878 0.00013 0.00003 0.00002 12 4ZZ 0.00299 -0.00903 0.00004 0.00001 0.00004 13 4XY 0.00003 -0.00005 0.00008 -0.00001 0.00012 14 4XZ 0.00000 -0.00003 0.00001 0.00000 0.00001 15 4YZ -0.00001 0.00003 0.00000 0.00000 0.00002 16 2 C 1S -0.00579 0.01815 0.69647 0.03578 0.70628 17 2S -0.00021 0.00076 0.03609 0.00175 0.03754 18 2PX 0.00008 -0.00032 0.00019 -0.00003 0.00021 19 2PY -0.00004 0.00015 -0.00006 0.00000 0.00023 20 2PZ -0.00005 0.00010 0.00028 0.00002 0.00029 21 3S -0.00390 0.00381 -0.01141 -0.00078 -0.02558 22 3PX -0.00219 0.00248 -0.00127 -0.00015 -0.00451 23 3PY -0.00041 0.00001 0.00112 -0.00002 -0.00418 24 3PZ 0.00008 -0.00094 -0.00152 -0.00004 -0.00124 25 4XX 0.00018 -0.00038 -0.00656 -0.00028 -0.00650 26 4YY 0.00021 -0.00034 -0.00673 -0.00032 -0.00625 27 4ZZ 0.00007 -0.00025 -0.00663 -0.00036 -0.00652 28 4XY -0.00006 0.00024 -0.00003 -0.00002 -0.00017 29 4XZ 0.00000 0.00000 0.00009 0.00000 0.00008 30 4YZ -0.00003 0.00001 -0.00006 -0.00001 0.00010 31 3 C 1S 0.01785 0.00656 0.70524 0.03605 -0.69752 32 2S 0.00073 0.00030 0.03655 0.00177 -0.03709 33 2PX -0.00030 -0.00014 0.00020 -0.00003 -0.00021 34 2PY -0.00014 -0.00006 0.00006 -0.00001 0.00023 35 2PZ -0.00011 -0.00002 -0.00029 -0.00002 0.00029 36 3S 0.00540 -0.00074 -0.01171 -0.00105 0.02543 37 3PX 0.00330 -0.00021 -0.00132 -0.00025 0.00450 38 3PY -0.00026 0.00032 -0.00107 0.00008 -0.00419 39 3PZ 0.00079 0.00051 0.00154 0.00005 -0.00122 40 4XX -0.00041 -0.00009 -0.00664 -0.00028 0.00642 41 4YY -0.00040 -0.00004 -0.00681 -0.00032 0.00616 42 4ZZ -0.00024 -0.00010 -0.00671 -0.00036 0.00643 43 4XY -0.00022 -0.00010 0.00003 0.00002 -0.00017 44 4XZ 0.00000 0.00000 -0.00009 0.00000 0.00008 45 4YZ 0.00003 -0.00002 -0.00006 -0.00001 -0.00010 46 4 C 1S 0.93881 0.32180 -0.01324 -0.01534 0.01299 47 2S 0.04722 0.01593 -0.00091 -0.00120 0.00101 48 2PX -0.00051 -0.00013 0.00016 -0.00018 -0.00008 49 2PY -0.00026 -0.00003 0.00019 0.00019 -0.00008 50 2PZ -0.00019 -0.00006 -0.00007 0.00000 0.00009 51 3S -0.01796 -0.00293 0.00352 0.00393 -0.00900 52 3PX 0.00013 0.00001 -0.00157 0.00105 0.00146 53 3PY 0.00423 -0.00048 -0.00171 -0.00158 0.00447 54 3PZ 0.00026 -0.00003 0.00015 -0.00001 -0.00013 55 4XX -0.00860 -0.00295 -0.00006 -0.00012 0.00013 56 4YY -0.00876 -0.00303 0.00013 0.00003 -0.00002 57 4ZZ -0.00896 -0.00318 0.00004 0.00001 -0.00004 58 4XY 0.00006 0.00001 -0.00008 0.00001 0.00012 59 4XZ 0.00003 0.00002 -0.00001 0.00000 0.00001 60 4YZ 0.00003 0.00001 0.00000 0.00000 -0.00002 61 5 C 1S 0.01827 0.00664 -0.03694 0.71871 0.01605 62 2S 0.00025 0.00018 -0.00199 0.03557 0.00058 63 2PX 0.00029 0.00011 0.00012 -0.00005 -0.00002 64 2PY -0.00011 0.00003 0.00001 0.00002 0.00003 65 2PZ 0.00001 0.00000 0.00001 -0.00006 -0.00002 66 3S 0.00844 -0.00081 0.00028 -0.00798 0.00501 67 3PX -0.00439 0.00038 -0.00017 0.00119 -0.00244 68 3PY -0.00089 0.00073 0.00016 -0.00045 -0.00179 69 3PZ -0.00008 0.00001 -0.00011 0.00002 0.00007 70 4XX -0.00045 -0.00013 0.00038 -0.00686 -0.00021 71 4YY -0.00047 -0.00009 0.00038 -0.00695 -0.00015 72 4ZZ -0.00039 -0.00012 0.00026 -0.00702 -0.00023 73 4XY 0.00009 0.00005 -0.00002 -0.00001 -0.00002 74 4XZ 0.00001 0.00000 0.00002 0.00000 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S -0.00596 0.01847 -0.03549 0.68240 -0.01707 77 2S -0.00002 0.00031 -0.00192 0.03373 -0.00063 78 2PX -0.00009 0.00030 0.00012 -0.00005 0.00003 79 2PY -0.00009 0.00007 -0.00001 -0.00004 0.00003 80 2PZ 0.00000 -0.00001 -0.00001 0.00005 -0.00002 81 3S -0.00582 0.00617 0.00031 -0.00700 -0.00500 82 3PX 0.00300 -0.00323 -0.00020 0.00096 0.00244 83 3PY -0.00112 0.00026 -0.00015 0.00066 -0.00179 84 3PZ -0.00006 0.00006 0.00011 -0.00001 0.00007 85 4XX 0.00017 -0.00044 0.00037 -0.00653 0.00022 86 4YY 0.00022 -0.00043 0.00037 -0.00663 0.00016 87 4ZZ 0.00014 -0.00038 0.00025 -0.00668 0.00024 88 4XY 0.00001 -0.00010 0.00002 0.00001 -0.00002 89 4XZ 0.00001 -0.00001 -0.00002 0.00000 -0.00003 90 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.00017 -0.00037 0.00001 0.00000 0.00009 92 2S 0.00006 0.00130 0.00052 0.00030 0.00080 93 8 H 1S 0.00003 -0.00006 -0.00015 0.00000 -0.00002 94 2S -0.00034 0.00037 0.00144 0.00010 0.00091 95 9 H 1S 0.00000 0.00008 0.00009 -0.00007 -0.00046 96 2S 0.00154 0.00041 0.00272 0.00019 -0.00229 97 10 H 1S -0.00039 -0.00009 0.00001 0.00000 -0.00009 98 2S 0.00099 0.00085 0.00053 0.00033 -0.00079 99 11 H 1S 0.00005 -0.00005 0.00000 -0.00031 0.00009 100 2S 0.00089 -0.00006 0.00014 0.00116 0.00064 101 12 H 1S -0.00007 0.00001 0.00000 -0.00029 -0.00009 102 2S -0.00060 0.00066 0.00014 0.00115 -0.00064 103 13 H 1S 0.00006 0.00005 0.00008 -0.00007 0.00046 104 2S -0.00062 0.00146 0.00269 0.00019 0.00232 105 14 H 1S -0.00007 -0.00001 -0.00015 0.00000 0.00001 106 2S 0.00050 -0.00004 0.00145 0.00009 -0.00089 6 7 8 9 10 O O O O O Eigenvalues -- -10.16780 -0.86954 -0.75647 -0.75401 -0.61197 1 1 C 1S -0.01452 -0.08467 0.12229 -0.03621 -0.04077 2 2S -0.00123 0.15835 -0.23507 0.06889 0.08331 3 2PX -0.00013 -0.03165 0.04094 0.10292 0.18837 4 2PY -0.00014 0.05631 -0.02603 0.02018 -0.00686 5 2PZ 0.00000 0.00695 -0.01188 -0.00224 -0.01500 6 3S 0.00867 0.10343 -0.19426 0.05344 0.07044 7 3PX 0.00092 -0.00710 0.01114 0.01712 0.04642 8 3PY 0.00408 0.00494 -0.00215 0.00751 -0.00976 9 3PZ 0.00011 0.00430 -0.00766 -0.00115 -0.00620 10 4XX -0.00021 0.00326 -0.00308 -0.00117 -0.00282 11 4YY -0.00008 0.00179 0.00040 0.00165 0.00254 12 4ZZ -0.00002 -0.00935 0.01171 -0.00405 -0.00370 13 4XY -0.00006 -0.00316 0.00224 0.00986 0.00917 14 4XZ -0.00001 -0.00112 0.00211 0.00095 0.00269 15 4YZ 0.00001 0.00072 -0.00102 0.00016 -0.00065 16 2 C 1S 0.01673 -0.12172 0.08524 0.08373 0.07689 17 2S 0.00113 0.22386 -0.16562 -0.16190 -0.15831 18 2PX -0.00004 0.04282 -0.05871 0.04246 0.02062 19 2PY 0.00002 0.03830 0.10006 -0.04975 0.09410 20 2PZ 0.00002 0.01697 -0.02972 -0.01199 -0.04762 21 3S -0.00563 0.15665 -0.11541 -0.12662 -0.11738 22 3PX -0.00202 0.00386 -0.00026 0.01863 0.02768 23 3PY -0.00120 0.00599 0.02448 -0.00722 0.04110 24 3PZ -0.00017 0.01024 -0.00836 0.00148 -0.01252 25 4XX -0.00007 -0.00032 -0.00540 0.00572 0.00190 26 4YY -0.00010 0.00275 0.01026 -0.00364 0.01018 27 4ZZ -0.00008 -0.00425 -0.00123 -0.00013 -0.00586 28 4XY -0.00002 -0.00119 0.00647 -0.00070 -0.00164 29 4XZ 0.00001 0.00334 -0.00294 -0.00294 -0.00383 30 4YZ 0.00002 -0.00202 0.00269 0.00114 0.00205 31 3 C 1S -0.01611 -0.12165 -0.08502 0.08401 -0.07699 32 2S -0.00110 0.22375 0.16519 -0.16245 0.15853 33 2PX 0.00004 0.04280 0.05875 0.04222 -0.02103 34 2PY 0.00001 -0.03835 0.10016 0.04945 0.09373 35 2PZ 0.00002 -0.01695 -0.02969 0.01208 -0.04758 36 3S 0.00561 0.15659 0.11510 -0.12703 0.11758 37 3PX 0.00202 0.00387 0.00030 0.01861 -0.02784 38 3PY -0.00119 -0.00599 0.02449 0.00714 0.04100 39 3PZ -0.00017 -0.01024 -0.00838 -0.00145 -0.01250 40 4XX 0.00007 -0.00032 0.00541 0.00570 -0.00191 41 4YY 0.00009 0.00276 -0.01026 -0.00360 -0.01018 42 4ZZ 0.00007 -0.00425 0.00123 -0.00013 0.00586 43 4XY -0.00002 0.00118 0.00648 0.00069 -0.00164 44 4XZ 0.00001 -0.00333 -0.00293 0.00295 -0.00383 45 4YZ -0.00002 -0.00202 -0.00269 0.00115 -0.00205 46 4 C 1S 0.01378 -0.08460 -0.12243 -0.03579 0.04100 47 2S 0.00117 0.15821 0.23533 0.06809 -0.08377 48 2PX 0.00012 -0.03157 -0.04054 0.10304 -0.18823 49 2PY -0.00013 -0.05630 -0.02616 -0.02005 -0.00701 50 2PZ 0.00000 -0.00695 -0.01188 0.00227 -0.01496 51 3S -0.00848 0.10334 0.19448 0.05278 -0.07079 52 3PX -0.00087 -0.00709 -0.01109 0.01715 -0.04637 53 3PY 0.00400 -0.00495 -0.00220 -0.00750 -0.00986 54 3PZ 0.00011 -0.00430 -0.00766 0.00118 -0.00618 55 4XX 0.00020 0.00325 0.00307 -0.00117 0.00282 56 4YY 0.00009 0.00179 -0.00039 0.00164 -0.00253 57 4ZZ 0.00002 -0.00934 -0.01172 -0.00401 0.00372 58 4XY -0.00006 0.00315 0.00221 -0.00987 0.00918 59 4XZ -0.00001 0.00111 0.00211 -0.00095 0.00269 60 4YZ -0.00001 0.00072 0.00102 0.00015 0.00065 61 5 C 1S -0.68348 -0.06126 -0.04714 -0.12943 0.09302 62 2S -0.03465 0.11561 0.09300 0.25162 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9 H 1S 0.00000 -0.00001 -0.00008 -0.00275 0.22446 96 2S -0.00001 -0.00023 -0.00334 -0.01529 0.12611 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 98 2S 0.00000 0.00001 -0.00001 -0.00024 -0.00077 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00002 -0.00002 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00483 0.00000 -0.00011 0.00000 103 13 H 1S -0.00004 -0.00076 -0.00046 -0.00827 0.00000 104 2S -0.00044 0.00030 -0.00743 -0.02725 0.00111 105 14 H 1S 0.00000 -0.00001 -0.00001 0.00031 -0.00046 106 2S 0.00000 -0.00024 0.00031 0.00470 -0.00827 96 97 98 99 100 96 2S 0.20838 97 10 H 1S -0.00044 0.21508 98 2S 0.00030 0.11405 0.16042 99 11 H 1S -0.00001 -0.00001 -0.00094 0.21567 100 2S -0.00065 -0.00083 -0.00483 0.11735 0.16912 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00087 102 2S -0.00003 0.00000 -0.00015 -0.00087 -0.00461 103 13 H 1S 0.00111 0.00000 -0.00001 0.00000 0.00000 104 2S 0.01149 -0.00001 -0.00023 0.00000 -0.00003 105 14 H 1S -0.00743 0.00000 -0.00031 0.00000 0.00000 106 2S -0.02725 -0.00059 -0.00289 0.00000 -0.00011 101 102 103 104 105 101 12 H 1S 0.21569 102 2S 0.11735 0.16910 103 13 H 1S 0.00000 -0.00002 0.22446 104 2S -0.00001 -0.00065 0.12611 0.20840 105 14 H 1S 0.00000 0.00000 -0.00008 -0.00334 0.21905 106 2S 0.00000 0.00002 -0.00275 -0.01529 0.11047 106 106 2S 0.15429 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.70619 3 2PX 0.76003 4 2PY 0.74234 5 2PZ 0.56014 6 3S 0.54386 7 3PX 0.17310 8 3PY 0.22577 9 3PZ 0.43160 10 4XX -0.00113 11 4YY 0.01397 12 4ZZ -0.02448 13 4XY 0.01079 14 4XZ 0.01012 15 4YZ 0.00176 16 2 C 1S 1.99210 17 2S 0.69130 18 2PX 0.76088 19 2PY 0.75663 20 2PZ 0.72696 21 3S 0.48706 22 3PX 0.28036 23 3PY 0.21973 24 3PZ 0.33036 25 4XX 0.00561 26 4YY -0.00207 27 4ZZ 0.00378 28 4XY 0.01129 29 4XZ 0.00771 30 4YZ 0.00906 31 3 C 1S 1.99210 32 2S 0.69128 33 2PX 0.76080 34 2PY 0.75659 35 2PZ 0.72697 36 3S 0.48715 37 3PX 0.28047 38 3PY 0.21967 39 3PZ 0.33039 40 4XX 0.00561 41 4YY -0.00207 42 4ZZ 0.00378 43 4XY 0.01128 44 4XZ 0.00771 45 4YZ 0.00906 46 4 C 1S 1.99194 47 2S 0.70618 48 2PX 0.75995 49 2PY 0.74227 50 2PZ 0.56017 51 3S 0.54395 52 3PX 0.17316 53 3PY 0.22577 54 3PZ 0.43165 55 4XX -0.00113 56 4YY 0.01397 57 4ZZ -0.02448 58 4XY 0.01079 59 4XZ 0.01011 60 4YZ 0.00176 61 5 C 1S 1.99183 62 2S 0.70379 63 2PX 0.73898 64 2PY 0.75022 65 2PZ 0.59049 66 3S 0.50340 67 3PX 0.21147 68 3PY 0.17820 69 3PZ 0.45628 70 4XX 0.00947 71 4YY 0.00247 72 4ZZ -0.02435 73 4XY 0.01279 74 4XZ 0.00288 75 4YZ 0.00616 76 6 C 1S 1.99183 77 2S 0.70379 78 2PX 0.73902 79 2PY 0.75023 80 2PZ 0.59053 81 3S 0.50337 82 3PX 0.21145 83 3PY 0.17816 84 3PZ 0.45632 85 4XX 0.00948 86 4YY 0.00247 87 4ZZ -0.02435 88 4XY 0.01278 89 4XZ 0.00288 90 4YZ 0.00616 91 7 H 1S 0.52840 92 2S 0.34633 93 8 H 1S 0.53875 94 2S 0.30653 95 9 H 1S 0.54089 96 2S 0.29308 97 10 H 1S 0.52838 98 2S 0.34637 99 11 H 1S 0.52933 100 2S 0.35579 101 12 H 1S 0.52938 102 2S 0.35573 103 13 H 1S 0.54088 104 2S 0.29306 105 14 H 1S 0.53875 106 2S 0.30654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004604 0.396035 -0.030371 -0.037936 -0.037256 0.649519 2 C 0.396035 4.999133 0.391813 -0.030374 -0.034463 -0.038451 3 C -0.030371 0.391813 4.999186 0.395971 -0.038440 -0.034456 4 C -0.037936 -0.030374 0.395971 5.004735 0.649478 -0.037250 5 C -0.037256 -0.034463 -0.038440 0.649478 4.868365 0.445587 6 C 0.649519 -0.038451 -0.034456 -0.037250 0.445587 4.868368 7 H 0.362906 -0.056716 0.006412 0.000299 0.005092 -0.034880 8 H -0.022302 0.371786 -0.044283 0.007193 0.000731 0.001532 9 H -0.002101 -0.048472 0.361870 -0.105703 -0.009781 0.006175 10 H 0.000299 0.006411 -0.056707 0.362896 -0.034868 0.005088 11 H 0.006049 0.000238 0.006243 -0.044919 0.360086 -0.048145 12 H -0.044924 0.006249 0.000238 0.006049 -0.048149 0.360099 13 H -0.105701 0.361832 -0.048470 -0.002107 0.006182 -0.009803 14 H 0.007189 -0.044264 0.371786 -0.022275 0.001526 0.000732 7 8 9 10 11 12 1 C 0.362906 -0.022302 -0.002101 0.000299 0.006049 -0.044924 2 C -0.056716 0.371786 -0.048472 0.006411 0.000238 0.006249 3 C 0.006412 -0.044283 0.361870 -0.056707 0.006243 0.000238 4 C 0.000299 0.007193 -0.105703 0.362896 -0.044919 0.006049 5 C 0.005092 0.000731 -0.009781 -0.034868 0.360086 -0.048149 6 C -0.034880 0.001532 0.006175 0.005088 -0.048145 0.360099 7 H 0.603613 -0.003797 -0.000246 0.000013 -0.000155 -0.006612 8 H -0.003797 0.594313 -0.021462 -0.000250 0.000025 -0.000110 9 H -0.000246 -0.021462 0.685054 -0.000944 -0.000683 -0.000035 10 H 0.000013 -0.000250 -0.000944 0.603606 -0.006607 -0.000155 11 H -0.000155 0.000025 -0.000683 -0.006607 0.619496 -0.006366 12 H -0.006612 -0.000110 -0.000035 -0.000155 -0.006366 0.619487 13 H -0.000941 -0.043407 0.013703 -0.000246 -0.000035 -0.000684 14 H -0.000250 0.005314 -0.043411 -0.003789 -0.000110 0.000025 13 14 1 C -0.105701 0.007189 2 C 0.361832 -0.044264 3 C -0.048470 0.371786 4 C -0.002107 -0.022275 5 C 0.006182 0.001526 6 C -0.009803 0.000732 7 H -0.000941 -0.000250 8 H -0.043407 0.005314 9 H 0.013703 -0.043411 10 H -0.000246 -0.003789 11 H -0.000035 -0.000110 12 H -0.000684 0.000025 13 H 0.685083 -0.021465 14 H -0.021465 0.594278 Mulliken charges: 1 1 C -0.146008 2 C -0.280756 3 C -0.280790 4 C -0.146055 5 C -0.134089 6 C -0.134113 7 H 0.125263 8 H 0.154717 9 H 0.166036 10 H 0.125254 11 H 0.114882 12 H 0.114888 13 H 0.166060 14 H 0.154713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020745 2 C 0.040021 3 C 0.039958 4 C -0.020802 5 C -0.019206 6 C -0.019225 APT charges: 1 1 C -0.530251 2 C -0.757605 3 C -0.757594 4 C -0.530306 5 C -0.540814 6 C -0.540709 7 H 0.520094 8 H 0.482724 9 H 0.309693 10 H 0.520118 11 H 0.516088 12 H 0.516080 13 H 0.309711 14 H 0.482771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010157 2 C 0.034830 3 C 0.034869 4 C -0.010187 5 C -0.024726 6 C -0.024629 Electronic spatial extent (au): = 485.9316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0436 Y= -0.0009 Z= 0.0000 Tot= 1.0436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4391 YY= -34.5659 ZZ= -38.6236 XY= -0.0003 XZ= 0.0002 YZ= -0.4812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4371 YY= 1.3103 ZZ= -2.7474 XY= -0.0003 XZ= 0.0002 YZ= -0.4812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7166 YYY= -0.0032 ZZZ= 0.0001 XYY= -0.4913 XXY= -0.0005 XXZ= 0.0013 XZZ= -3.3824 YZZ= -0.0023 YYZ= -0.0017 XYZ= -0.1993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.1717 YYYY= -283.2692 ZZZZ= -51.3350 XXXY= 0.0031 XXXZ= -0.0014 YYYX= -0.0098 YYYZ= -0.4495 ZZZX= 0.0003 ZZZY= -1.2914 XXYY= -101.0394 XXZZ= -62.9232 YYZZ= -63.4692 XXYZ= 1.9975 YYXZ= 0.0015 ZZXY= 0.0005 N-N= 2.255345126766D+02 E-N=-9.912233549548D+02 KE= 2.318757720854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182311 15.880161 2 O -10.182299 15.879474 3 O -10.168511 15.870703 4 O -10.168336 15.875386 5 O -10.167974 15.880906 6 O -10.167801 15.886276 7 O -0.869535 1.443220 8 O -0.756469 1.551279 9 O -0.754007 1.557246 10 O -0.611970 1.452311 11 O -0.602804 1.450094 12 O -0.512309 0.939087 13 O -0.482048 0.938307 14 O -0.456024 1.310006 15 O -0.450341 1.360363 16 O -0.406165 1.218183 17 O -0.403239 1.221206 18 O -0.354982 1.174627 19 O -0.328242 1.372679 20 O -0.327515 1.354998 21 O -0.288625 1.081574 22 O -0.164652 1.239800 23 V -0.018299 1.313299 24 V 0.087309 0.902301 25 V 0.108045 1.308013 26 V 0.129282 1.031506 27 V 0.131833 0.891024 28 V 0.145207 0.977350 29 V 0.178611 1.160528 30 V 0.184743 1.071618 31 V 0.188259 1.182610 32 V 0.196658 1.107667 33 V 0.267075 1.379662 34 V 0.299812 1.472800 35 V 0.319428 1.512540 36 V 0.324945 1.540138 37 V 0.451928 1.810881 38 V 0.470377 1.480714 39 V 0.537071 2.055730 40 V 0.547886 1.750931 41 V 0.567816 1.929783 42 V 0.596890 2.096949 43 V 0.609804 2.356922 44 V 0.619254 2.227410 45 V 0.622353 1.876283 46 V 0.624182 2.305183 47 V 0.643861 1.897737 48 V 0.654240 2.276708 49 V 0.720342 2.352917 50 V 0.722287 2.240591 51 V 0.767577 2.582446 52 V 0.818779 2.528509 53 V 0.832791 2.715199 54 V 0.846283 2.548625 55 V 0.862159 2.504849 56 V 0.865484 2.612904 57 V 0.914544 2.527376 58 V 0.918237 2.810753 59 V 0.947322 2.690886 60 V 0.961403 2.973624 61 V 0.989300 2.287660 62 V 1.004391 2.781641 63 V 1.015131 2.207246 64 V 1.074981 2.117782 65 V 1.156610 2.283759 66 V 1.176957 2.264184 67 V 1.256211 2.396783 68 V 1.276313 2.443137 69 V 1.367999 2.395943 70 V 1.454776 2.569267 71 V 1.465161 2.601897 72 V 1.510896 2.679329 73 V 1.588468 2.739797 74 V 1.595712 2.809488 75 V 1.750542 2.941818 76 V 1.793049 3.147583 77 V 1.834418 3.118737 78 V 1.898173 3.278335 79 V 1.934507 3.273932 80 V 2.002052 3.330786 81 V 2.067094 3.561783 82 V 2.076832 3.644522 83 V 2.096585 3.549269 84 V 2.171103 3.594511 85 V 2.199556 3.485815 86 V 2.213833 3.533110 87 V 2.226357 3.465798 88 V 2.321980 3.615457 89 V 2.378681 3.696711 90 V 2.396545 3.732029 91 V 2.516465 4.016027 92 V 2.549429 4.062685 93 V 2.664386 3.988995 94 V 2.672705 4.294639 95 V 2.691359 4.372931 96 V 2.718061 4.435366 97 V 2.737600 4.561598 98 V 2.748831 4.551062 99 V 3.029660 4.949906 100 V 3.342598 5.169011 101 V 4.112948 10.193460 102 V 4.174607 10.257826 103 V 4.271785 10.475805 104 V 4.347322 10.223906 105 V 4.409518 10.345224 106 V 4.672701 10.378873 Total kinetic energy from orbitals= 2.318757720854D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.429 0.001 114.933 -0.003 -4.498 48.076 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.117468067 0.040314020 0.050765462 2 6 0.004858273 -0.071344424 -0.043160671 3 6 0.064036838 0.031675299 0.043214226 4 6 -0.093421145 0.081374301 -0.050847504 5 6 0.060370034 0.052682047 -0.001041299 6 6 -0.015327804 -0.078615957 0.001040953 7 1 0.004340634 0.006918320 -0.001632496 8 1 -0.005255897 -0.024303712 0.011954820 9 1 0.035905161 -0.018318415 0.033672724 10 1 -0.003877728 -0.007239816 0.001612970 11 1 0.005255262 -0.006676567 0.004126132 12 1 0.008319583 -0.001201459 -0.004104466 13 1 0.033842971 -0.021962569 -0.033646860 14 1 0.018421885 0.016698932 -0.011953992 ------------------------------------------------------------------- Cartesian Forces: Max 0.117468067 RMS 0.040847639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116694137 RMS 0.026167806 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00043 0.00640 0.01338 0.01701 0.01824 Eigenvalues --- 0.02389 0.02473 0.02975 0.03016 0.05543 Eigenvalues --- 0.05899 0.10552 0.10729 0.10877 0.11242 Eigenvalues --- 0.12157 0.12380 0.12760 0.12880 0.19158 Eigenvalues --- 0.20613 0.22555 0.33216 0.33259 0.33529 Eigenvalues --- 0.33674 0.36077 0.36423 0.38284 0.38448 Eigenvalues --- 0.40861 0.41503 0.44761 0.48811 0.53714 Eigenvalues --- 0.57911 RFO step: Lambda=-9.89450140D-02 EMin= 4.25527232D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05414480 RMS(Int)= 0.00239813 Iteration 2 RMS(Cart)= 0.00177620 RMS(Int)= 0.00118011 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00118010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.09177 0.00000 0.10292 0.10302 2.73949 R2 2.63584 -0.03726 0.00000 -0.06615 -0.06631 2.56953 R3 2.07796 -0.00816 0.00000 -0.01259 -0.01259 2.06538 R4 2.63562 0.11669 0.00000 0.12315 0.12354 2.75916 R5 2.02201 0.01909 0.00000 0.02403 0.02403 2.04604 R6 2.02201 0.03639 0.00000 0.04342 0.04342 2.06543 R7 2.63697 0.09156 0.00000 0.10273 0.10284 2.73981 R8 2.02201 0.03637 0.00000 0.04342 0.04342 2.06542 R9 2.02201 0.01908 0.00000 0.02403 0.02403 2.04603 R10 2.63584 -0.03726 0.00000 -0.06615 -0.06632 2.56952 R11 2.07809 -0.00821 0.00000 -0.01267 -0.01267 2.06543 R12 2.63643 0.05673 0.00000 0.06782 0.06753 2.70396 R13 2.07825 -0.00841 0.00000 -0.01338 -0.01338 2.06486 R14 2.07795 -0.00832 0.00000 -0.01321 -0.01321 2.06474 A1 2.09437 0.01078 0.00000 0.02151 0.02098 2.11535 A2 2.09435 -0.00570 0.00000 -0.01973 -0.01964 2.07471 A3 2.09447 -0.00508 0.00000 -0.00179 -0.00176 2.09271 A4 2.09455 -0.02612 0.00000 -0.03541 -0.03623 2.05831 A5 2.16819 -0.00821 0.00000 -0.04978 -0.04882 2.11936 A6 1.50428 0.02871 0.00000 0.09585 0.09554 1.59982 A7 1.87074 0.02440 0.00000 0.04349 0.04071 1.91146 A8 1.87074 -0.00421 0.00000 -0.00466 -0.00290 1.86785 A9 1.87696 -0.01349 0.00000 -0.03300 -0.03173 1.84523 A10 2.09429 -0.02606 0.00000 -0.03530 -0.03612 2.05817 A11 1.87080 -0.00420 0.00000 -0.00465 -0.00289 1.86791 A12 1.87080 0.02438 0.00000 0.04345 0.04067 1.91148 A13 1.50429 0.02870 0.00000 0.09583 0.09551 1.59980 A14 2.16831 -0.00824 0.00000 -0.04984 -0.04889 2.11942 A15 1.87700 -0.01348 0.00000 -0.03300 -0.03172 1.84528 A16 2.09429 0.01082 0.00000 0.02154 0.02101 2.11530 A17 2.09407 -0.00568 0.00000 -0.01962 -0.01953 2.07453 A18 2.09483 -0.00514 0.00000 -0.00193 -0.00190 2.09293 A19 2.09448 0.01529 0.00000 0.01377 0.01298 2.10746 A20 2.09459 -0.00890 0.00000 -0.00288 -0.00255 2.09204 A21 2.09411 -0.00639 0.00000 -0.01089 -0.01055 2.08356 A22 2.09440 0.01528 0.00000 0.01381 0.01302 2.10741 A23 2.09453 -0.00888 0.00000 -0.00286 -0.00253 2.09201 A24 2.09426 -0.00640 0.00000 -0.01096 -0.01061 2.08364 D1 0.00056 0.01585 0.00000 0.07379 0.07441 0.07497 D2 2.50804 0.00472 0.00000 0.00870 0.01222 2.52027 D3 -1.87859 0.00692 0.00000 0.02717 0.02858 -1.85001 D4 -3.14112 0.00818 0.00000 0.04407 0.04343 -3.09769 D5 -0.63364 -0.00295 0.00000 -0.02101 -0.01876 -0.65240 D6 1.26291 -0.00075 0.00000 -0.00254 -0.00240 1.26051 D7 0.00026 -0.00173 0.00000 -0.00994 -0.01019 -0.00993 D8 3.14140 -0.00619 0.00000 -0.02577 -0.02695 3.11445 D9 -3.14124 0.00594 0.00000 0.01977 0.02110 -3.12014 D10 -0.00010 0.00148 0.00000 0.00394 0.00435 0.00425 D11 -0.00099 -0.02289 0.00000 -0.10567 -0.10391 -0.10490 D12 1.66820 -0.00027 0.00000 -0.00537 -0.00441 1.66378 D13 -2.60415 -0.00600 0.00000 -0.02455 -0.02277 -2.62693 D14 -2.60420 -0.00601 0.00000 -0.02455 -0.02278 -2.62698 D15 -0.93502 0.01661 0.00000 0.07575 0.07673 -0.85829 D16 1.07582 0.01088 0.00000 0.05656 0.05836 1.13418 D17 1.66825 -0.00028 0.00000 -0.00537 -0.00441 1.66383 D18 -2.94575 0.02234 0.00000 0.09493 0.09509 -2.85066 D19 -0.93491 0.01661 0.00000 0.07574 0.07672 -0.85819 D20 0.00060 0.01585 0.00000 0.07377 0.07439 0.07499 D21 -3.14153 0.00819 0.00000 0.04410 0.04346 -3.09807 D22 -1.87860 0.00692 0.00000 0.02717 0.02857 -1.85002 D23 1.26246 -0.00074 0.00000 -0.00250 -0.00236 1.26010 D24 2.50796 0.00471 0.00000 0.00871 0.01224 2.52020 D25 -0.63417 -0.00294 0.00000 -0.02096 -0.01870 -0.65287 D26 0.00023 -0.00173 0.00000 -0.00994 -0.01019 -0.00996 D27 -3.14158 -0.00619 0.00000 -0.02581 -0.02699 3.11461 D28 -3.14083 0.00593 0.00000 0.01974 0.02108 -3.11975 D29 0.00054 0.00147 0.00000 0.00388 0.00428 0.00482 D30 -0.00066 -0.00535 0.00000 -0.02199 -0.02366 -0.02432 D31 3.14138 -0.00089 0.00000 -0.00617 -0.00698 3.13440 D32 3.14116 -0.00089 0.00000 -0.00613 -0.00694 3.13421 D33 0.00001 0.00357 0.00000 0.00970 0.00973 0.00975 Item Value Threshold Converged? Maximum Force 0.116694 0.000450 NO RMS Force 0.026168 0.000300 NO Maximum Displacement 0.166150 0.001800 NO RMS Displacement 0.053790 0.001200 NO Predicted change in Energy=-5.281741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132366 0.376115 0.019166 2 6 0 0.315792 0.326156 -0.024507 3 6 0 1.045537 1.589849 0.024537 4 6 0 0.278234 2.819189 -0.020408 5 6 0 -1.081377 2.801312 -0.018423 6 6 0 -1.796662 1.562532 0.016055 7 1 0 -1.692839 -0.562167 0.025362 8 1 0 0.870954 -0.433209 0.511623 9 1 0 1.318815 1.761220 1.068829 10 1 0 0.810823 3.773608 -0.026257 11 1 0 -1.637911 3.741598 -0.027250 12 1 0 -2.889183 1.574352 0.023786 13 1 0 0.304917 0.003326 -1.068662 14 1 0 1.981159 1.488320 -0.510790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449677 0.000000 3 C 2.493279 1.460087 0.000000 4 C 2.821342 2.493320 1.449845 0.000000 5 C 2.426024 2.842272 2.448112 1.359730 0.000000 6 C 1.359737 2.448006 2.842343 2.426048 1.430873 7 H 1.092950 2.196861 3.482797 3.914178 3.418887 8 H 2.216035 1.082717 2.088180 3.348502 3.815058 9 H 3.004763 2.064183 1.092976 1.840800 2.832813 10 H 3.914206 3.482813 2.196924 1.092978 2.127402 11 H 3.403558 3.934743 3.440000 2.126616 1.092679 12 H 2.126546 3.439795 3.934751 3.403543 2.185263 13 H 1.840686 1.092976 2.064135 3.004768 3.294470 14 H 3.348416 2.088192 1.082715 2.216223 3.368308 6 7 8 9 10 6 C 0.000000 7 H 2.127254 0.000000 8 H 3.368196 2.612683 0.000000 9 H 3.294542 3.944238 2.307938 0.000000 10 H 3.419009 5.006988 4.241490 2.346694 0.000000 11 H 2.185270 4.304437 4.900388 3.723643 2.448943 12 H 1.092612 2.448664 4.290328 4.339849 4.304564 13 H 2.832732 2.346849 1.734435 2.947380 3.944309 14 H 3.815102 4.241487 2.443390 1.734465 2.612853 11 12 13 14 11 H 0.000000 12 H 2.503046 0.000000 13 H 4.339792 3.723418 0.000000 14 H 4.290541 4.900348 2.307859 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095466 -1.410207 -0.034810 2 6 0 -1.183676 -0.729985 0.016750 3 6 0 -1.183925 0.729717 -0.016737 4 6 0 0.095229 1.410276 0.034829 5 6 0 1.263790 0.715129 0.024855 6 6 0 1.263929 -0.714880 -0.024867 7 1 0 0.111774 -2.502890 -0.052661 8 1 0 -2.044385 -1.104357 -0.522974 9 1 0 -1.335441 1.025872 -1.057857 10 1 0 0.111137 2.502998 0.052317 11 1 0 2.215876 1.251114 0.038923 12 1 0 2.216020 -1.250726 -0.038783 13 1 0 -1.335138 -1.026124 1.057884 14 1 0 -2.044720 1.103815 0.523034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2637366 5.2134707 2.6993080 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.0483428244 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.40D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002241 0.000002 0.000090 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.382227087 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0082 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 -0.051058397 0.016942188 0.036378728 2 6 -0.001859097 -0.032787872 -0.047967922 3 6 0.027346778 0.018116235 0.047983699 4 6 -0.040073704 0.035644371 -0.036396821 5 6 0.024121271 0.024877180 -0.000003541 6 6 -0.009428567 -0.033330278 -0.000010761 7 1 0.002649005 0.002370875 -0.000686516 8 1 -0.006908524 -0.010937540 0.008716574 9 1 0.021743967 -0.013865288 0.013081671 10 1 -0.000757647 -0.003486609 0.000670003 11 1 0.001801608 -0.003058939 0.002626218 12 1 0.003511855 -0.000023939 -0.002610706 13 1 0.022888235 -0.011910458 -0.013061840 14 1 0.006023217 0.011450072 -0.008718785 ------------------------------------------------------------------- Cartesian Forces: Max 0.051058397 RMS 0.021713048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055583996 RMS 0.012741114 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.39D-02 DEPred=-5.28D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1445D+00 Trust test= 1.02D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00640 0.01337 0.01701 0.01824 Eigenvalues --- 0.02387 0.02473 0.02974 0.03010 0.05543 Eigenvalues --- 0.05927 0.10548 0.10697 0.10857 0.11232 Eigenvalues --- 0.12146 0.12326 0.12746 0.12856 0.19152 Eigenvalues --- 0.20604 0.22498 0.33215 0.33259 0.33530 Eigenvalues --- 0.33673 0.36081 0.36422 0.38287 0.38448 Eigenvalues --- 0.41487 0.42078 0.44105 0.48809 0.50297 Eigenvalues --- 0.55540 RFO step: Lambda=-2.72067951D-02 EMin= 4.25427815D-04 Quartic linear search produced a step of 1.34536. Iteration 1 RMS(Cart)= 0.08574676 RMS(Int)= 0.03049033 Iteration 2 RMS(Cart)= 0.02381524 RMS(Int)= 0.00892503 Iteration 3 RMS(Cart)= 0.00098557 RMS(Int)= 0.00890315 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00890315 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00890315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73949 0.04255 0.13860 -0.04295 0.09400 2.83349 R2 2.56953 -0.01307 -0.08922 0.03660 -0.05196 2.51757 R3 2.06538 -0.00340 -0.01693 0.00606 -0.01087 2.05451 R4 2.75916 0.05558 0.16621 -0.03719 0.12916 2.88832 R5 2.04604 0.00845 0.03233 -0.00742 0.02491 2.07095 R6 2.06543 0.01577 0.05841 -0.03137 0.02705 2.09247 R7 2.73981 0.04245 0.13835 -0.04294 0.09375 2.83356 R8 2.06542 0.01576 0.05841 -0.03134 0.02707 2.09250 R9 2.04603 0.00844 0.03233 -0.00742 0.02491 2.07094 R10 2.56952 -0.01307 -0.08923 0.03663 -0.05193 2.51758 R11 2.06543 -0.00342 -0.01704 0.00609 -0.01094 2.05448 R12 2.70396 0.02580 0.09085 -0.02384 0.06905 2.77300 R13 2.06486 -0.00357 -0.01801 0.00612 -0.01189 2.05297 R14 2.06474 -0.00353 -0.01778 0.00605 -0.01172 2.05302 A1 2.11535 0.00513 0.02823 -0.01396 0.00375 2.11910 A2 2.07471 -0.00366 -0.02642 -0.00012 -0.02273 2.05198 A3 2.09271 -0.00162 -0.00237 0.01303 0.01342 2.10614 A4 2.05831 -0.01199 -0.04875 0.00847 -0.05945 1.99886 A5 2.11936 -0.00710 -0.06568 -0.09925 -0.16451 1.95486 A6 1.59982 0.01791 0.12853 0.12965 0.25728 1.85710 A7 1.91146 0.01123 0.05478 -0.03315 -0.00750 1.90396 A8 1.86785 -0.00094 -0.00390 0.04477 0.04304 1.91088 A9 1.84523 -0.00696 -0.04269 0.01395 -0.01557 1.82965 A10 2.05817 -0.01196 -0.04859 0.00851 -0.05926 1.99891 A11 1.86791 -0.00094 -0.00389 0.04473 0.04298 1.91089 A12 1.91148 0.01121 0.05472 -0.03312 -0.00749 1.90399 A13 1.59980 0.01791 0.12849 0.12962 0.25720 1.85699 A14 2.11942 -0.00712 -0.06577 -0.09927 -0.16459 1.95484 A15 1.84528 -0.00696 -0.04268 0.01391 -0.01559 1.82969 A16 2.11530 0.00515 0.02826 -0.01397 0.00377 2.11906 A17 2.07453 -0.00365 -0.02628 -0.00007 -0.02253 2.05200 A18 2.09293 -0.00166 -0.00256 0.01299 0.01320 2.10612 A19 2.10746 0.00611 0.01746 -0.00505 0.00737 2.11483 A20 2.09204 -0.00305 -0.00343 0.01393 0.01243 2.10447 A21 2.08356 -0.00311 -0.01419 -0.00908 -0.02109 2.06247 A22 2.10741 0.00611 0.01751 -0.00502 0.00746 2.11488 A23 2.09201 -0.00304 -0.00340 0.01393 0.01246 2.10447 A24 2.08364 -0.00312 -0.01428 -0.00911 -0.02121 2.06243 D1 0.07497 0.01214 0.10011 0.18002 0.27947 0.35444 D2 2.52027 0.00393 0.01645 -0.02576 0.01405 2.53432 D3 -1.85001 0.00563 0.03845 0.05173 0.09086 -1.75915 D4 -3.09769 0.00632 0.05843 0.14140 0.19400 -2.90370 D5 -0.65240 -0.00189 -0.02523 -0.06439 -0.07143 -0.72382 D6 1.26051 -0.00019 -0.00323 0.01311 0.00539 1.26589 D7 -0.00993 -0.00161 -0.01371 -0.02318 -0.03813 -0.04806 D8 3.11445 -0.00491 -0.03626 -0.03715 -0.07898 3.03547 D9 -3.12014 0.00430 0.02839 0.01607 0.05062 -3.06952 D10 0.00425 0.00100 0.00585 0.00210 0.00976 0.01401 D11 -0.10490 -0.01622 -0.13980 -0.25354 -0.38101 -0.48591 D12 1.66378 -0.00018 -0.00593 -0.06664 -0.06608 1.59771 D13 -2.62693 -0.00328 -0.03064 -0.04321 -0.06549 -2.69241 D14 -2.62698 -0.00328 -0.03064 -0.04310 -0.06539 -2.69237 D15 -0.85829 0.01275 0.10322 0.14380 0.24953 -0.60876 D16 1.13418 0.00966 0.07852 0.16722 0.25012 1.38431 D17 1.66383 -0.00019 -0.00594 -0.06657 -0.06603 1.59781 D18 -2.85066 0.01585 0.12792 0.12032 0.24890 -2.60176 D19 -0.85819 0.01275 0.10322 0.14375 0.24949 -0.60870 D20 0.07499 0.01214 0.10009 0.18000 0.27946 0.35445 D21 -3.09807 0.00633 0.05846 0.14152 0.19418 -2.90389 D22 -1.85002 0.00563 0.03844 0.05180 0.09092 -1.75911 D23 1.26010 -0.00018 -0.00318 0.01332 0.00563 1.26573 D24 2.52020 0.00393 0.01646 -0.02564 0.01420 2.53439 D25 -0.65287 -0.00188 -0.02516 -0.06411 -0.07108 -0.72395 D26 -0.00996 -0.00161 -0.01371 -0.02318 -0.03810 -0.04806 D27 3.11461 -0.00492 -0.03631 -0.03727 -0.07914 3.03548 D28 -3.11975 0.00429 0.02835 0.01594 0.05044 -3.06931 D29 0.00482 0.00099 0.00575 0.00185 0.00941 0.01423 D30 -0.02432 -0.00460 -0.03183 -0.05889 -0.09779 -0.12210 D31 3.13440 -0.00131 -0.00940 -0.04521 -0.05821 3.07619 D32 3.13421 -0.00130 -0.00934 -0.04509 -0.05803 3.07618 D33 0.00975 0.00198 0.01310 -0.03141 -0.01846 -0.00871 Item Value Threshold Converged? Maximum Force 0.055584 0.000450 NO RMS Force 0.012741 0.000300 NO Maximum Displacement 0.300233 0.001800 NO RMS Displacement 0.100979 0.001200 NO Predicted change in Energy=-3.133425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170698 0.383497 0.068869 2 6 0 0.312000 0.303209 -0.139507 3 6 0 1.063310 1.604665 0.139513 4 6 0 0.252756 2.848616 -0.070155 5 6 0 -1.079122 2.817344 -0.072711 6 6 0 -1.809431 1.552637 0.070319 7 1 0 -1.724635 -0.551170 0.108237 8 1 0 0.765677 -0.504975 0.445308 9 1 0 1.393622 1.621208 1.196270 10 1 0 0.785348 3.795603 -0.109336 11 1 0 -1.653434 3.737898 -0.127318 12 1 0 -2.893876 1.589864 0.123994 13 1 0 0.463794 0.008300 -1.195953 14 1 0 1.990581 1.615505 -0.444470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499420 0.000000 3 C 2.546966 1.528433 0.000000 4 C 2.849976 2.547041 1.499457 0.000000 5 C 2.439681 2.874119 2.470960 1.332248 0.000000 6 C 1.332242 2.470944 2.874045 2.439654 1.467410 7 H 1.087197 2.222436 3.524378 3.937061 3.434577 8 H 2.163477 1.095898 2.152365 3.431524 3.835287 9 H 3.062466 2.165947 1.107301 2.100461 3.025808 10 H 3.937048 3.524456 2.222476 1.087186 2.105845 11 H 3.394633 3.957293 3.464474 2.104198 1.086387 12 H 2.104210 3.464470 3.957244 3.394620 2.199711 13 H 2.100502 1.107289 2.165934 3.062573 3.396026 14 H 3.431479 2.152385 1.095895 2.163495 3.317484 6 7 8 9 10 6 C 0.000000 7 H 2.105857 0.000000 8 H 3.317463 2.513444 0.000000 9 H 3.395882 3.953046 2.340708 0.000000 10 H 3.434538 5.024121 4.336241 2.608179 0.000000 11 H 2.199719 4.296122 4.917516 3.939138 2.439530 12 H 1.086410 2.439549 4.228938 4.419660 4.296093 13 H 3.025883 2.608282 1.745944 3.031300 3.953201 14 H 3.835238 4.336220 2.605481 1.745973 2.513510 11 12 13 14 11 H 0.000000 12 H 2.493172 0.000000 13 H 4.419789 3.939232 0.000000 14 H 4.228946 4.917492 2.340708 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122353 -1.423781 -0.062250 2 6 0 -1.200811 -0.749075 0.143344 3 6 0 -1.198795 0.752231 -0.143331 4 6 0 0.126173 1.423471 0.062265 5 6 0 1.263019 0.728895 0.067799 6 6 0 1.261039 -0.732236 -0.067786 7 1 0 0.133221 -2.510397 -0.096087 8 1 0 -1.998741 -1.224013 -0.438664 9 1 0 -1.476855 0.926711 -1.200854 10 1 0 0.139951 2.510050 0.095903 11 1 0 2.221396 1.237907 0.119340 12 1 0 2.218076 -1.243813 -0.119328 13 1 0 -1.479449 -0.922805 1.200826 14 1 0 -1.995472 1.229329 0.438622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0775478 5.0754219 2.6455127 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.0052822841 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.17D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005679 0.000001 0.000720 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416887830 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 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 0.000273183 -0.008616867 0.001599226 2 6 0.002277529 -0.007624985 -0.009715511 3 6 0.007730898 0.001872609 0.009730217 4 6 0.007591885 0.004046263 -0.001586376 5 6 -0.010311800 0.000511797 0.002359576 6 6 -0.005624443 0.008683805 -0.002374605 7 1 -0.000479514 -0.000703322 0.001478138 8 1 -0.001778178 -0.001633415 0.000671725 9 1 0.000092763 -0.000785622 -0.001622494 10 1 0.000378502 0.000770049 -0.001485831 11 1 -0.000537676 0.000697979 -0.001652392 12 1 -0.000859309 0.000114243 0.001654421 13 1 0.000718451 0.000313068 0.001615291 14 1 0.000527709 0.002354399 -0.000671385 ------------------------------------------------------------------- Cartesian Forces: Max 0.010311800 RMS 0.004157052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011318307 RMS 0.002668134 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.47D-02 DEPred=-3.13D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-01 DXNew= 8.4853D-01 2.9329D+00 Trust test= 1.11D+00 RLast= 9.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00637 0.01329 0.01701 0.01820 Eigenvalues --- 0.02354 0.02468 0.02953 0.03145 0.05534 Eigenvalues --- 0.05604 0.10160 0.10427 0.10618 0.11151 Eigenvalues --- 0.11971 0.11983 0.12596 0.12728 0.19032 Eigenvalues --- 0.19521 0.21664 0.33193 0.33238 0.33465 Eigenvalues --- 0.33662 0.36085 0.36415 0.38288 0.38443 Eigenvalues --- 0.40608 0.41215 0.42627 0.48032 0.48777 Eigenvalues --- 0.54715 RFO step: Lambda=-2.52912868D-03 EMin= 4.24960929D-04 Quartic linear search produced a step of 0.10406. Iteration 1 RMS(Cart)= 0.07795859 RMS(Int)= 0.00330289 Iteration 2 RMS(Cart)= 0.00407430 RMS(Int)= 0.00156030 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00156029 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83349 0.00651 0.00978 0.00227 0.01155 2.84504 R2 2.51757 0.01132 -0.00541 0.03367 0.02877 2.54634 R3 2.05451 0.00090 -0.00113 0.00281 0.00168 2.05618 R4 2.88832 0.01071 0.01344 0.00493 0.01752 2.90584 R5 2.07095 0.00083 0.00259 -0.00119 0.00140 2.07235 R6 2.09247 -0.00153 0.00281 -0.00475 -0.00193 2.09054 R7 2.83356 0.00649 0.00976 0.00226 0.01151 2.84507 R8 2.09250 -0.00153 0.00282 -0.00477 -0.00196 2.09054 R9 2.07094 0.00083 0.00259 -0.00118 0.00141 2.07235 R10 2.51758 0.01132 -0.00540 0.03366 0.02876 2.54634 R11 2.05448 0.00091 -0.00114 0.00284 0.00170 2.05619 R12 2.77300 0.00093 0.00719 -0.00461 0.00359 2.77659 R13 2.05297 0.00096 -0.00124 0.00314 0.00190 2.05487 R14 2.05302 0.00094 -0.00122 0.00307 0.00185 2.05487 A1 2.11910 0.00066 0.00039 -0.01126 -0.01454 2.10455 A2 2.05198 -0.00006 -0.00237 0.01430 0.01343 2.06541 A3 2.10614 -0.00060 0.00140 0.00070 0.00358 2.10971 A4 1.99886 -0.00097 -0.00619 -0.01515 -0.02781 1.97105 A5 1.95486 -0.00146 -0.01712 -0.01059 -0.02738 1.92747 A6 1.85710 0.00104 0.02677 0.01451 0.04272 1.89982 A7 1.90396 0.00130 -0.00078 -0.00379 -0.00662 1.89734 A8 1.91088 0.00047 0.00448 0.00759 0.01304 1.92392 A9 1.82965 -0.00030 -0.00162 0.01077 0.01011 1.83976 A10 1.99891 -0.00098 -0.00617 -0.01526 -0.02791 1.97101 A11 1.91089 0.00047 0.00447 0.00765 0.01309 1.92398 A12 1.90399 0.00130 -0.00078 -0.00384 -0.00667 1.89732 A13 1.85699 0.00105 0.02676 0.01464 0.04284 1.89983 A14 1.95484 -0.00146 -0.01713 -0.01058 -0.02739 1.92745 A15 1.82969 -0.00031 -0.00162 0.01076 0.01011 1.83979 A16 2.11906 0.00067 0.00039 -0.01122 -0.01450 2.10457 A17 2.05200 -0.00007 -0.00234 0.01423 0.01339 2.06539 A18 2.10612 -0.00060 0.00137 0.00074 0.00360 2.10972 A19 2.11483 -0.00007 0.00077 -0.00502 -0.00628 2.10855 A20 2.10447 0.00001 0.00129 -0.00206 0.00010 2.10458 A21 2.06247 0.00008 -0.00219 0.00838 0.00706 2.06953 A22 2.11488 -0.00008 0.00078 -0.00508 -0.00633 2.10855 A23 2.10447 0.00001 0.00130 -0.00205 0.00011 2.10458 A24 2.06243 0.00009 -0.00221 0.00843 0.00710 2.06953 D1 0.35444 0.00128 0.02908 0.09411 0.12205 0.47649 D2 2.53432 0.00105 0.00146 0.06778 0.07080 2.60512 D3 -1.75915 0.00055 0.00946 0.08360 0.09291 -1.66624 D4 -2.90370 0.00125 0.02019 0.13044 0.14944 -2.75426 D5 -0.72382 0.00102 -0.00743 0.10412 0.09819 -0.62563 D6 1.26589 0.00052 0.00056 0.11993 0.12031 1.38620 D7 -0.04806 -0.00008 -0.00397 0.02002 0.01585 -0.03221 D8 3.03547 0.00023 -0.00822 0.04705 0.03850 3.07397 D9 -3.06952 -0.00008 0.00527 -0.01830 -0.01285 -3.08237 D10 0.01401 0.00022 0.00102 0.00873 0.00980 0.02381 D11 -0.48591 -0.00152 -0.03965 -0.14719 -0.18497 -0.67088 D12 1.59771 -0.00049 -0.00688 -0.13299 -0.13933 1.45838 D13 -2.69241 0.00011 -0.00681 -0.11815 -0.12387 -2.81629 D14 -2.69237 0.00011 -0.00681 -0.11828 -0.12399 -2.81636 D15 -0.60876 0.00114 0.02597 -0.10408 -0.07834 -0.68710 D16 1.38431 0.00174 0.02603 -0.08924 -0.06288 1.32142 D17 1.59781 -0.00049 -0.00687 -0.13312 -0.13945 1.45836 D18 -2.60176 0.00054 0.02590 -0.11892 -0.09381 -2.69557 D19 -0.60870 0.00114 0.02596 -0.10408 -0.07835 -0.68705 D20 0.35445 0.00128 0.02908 0.09411 0.12205 0.47650 D21 -2.90389 0.00126 0.02021 0.13060 0.14961 -2.75429 D22 -1.75911 0.00055 0.00946 0.08351 0.09283 -1.66628 D23 1.26573 0.00052 0.00059 0.11999 0.12039 1.38613 D24 2.53439 0.00105 0.00148 0.06762 0.07065 2.60504 D25 -0.72395 0.00102 -0.00740 0.10411 0.09821 -0.62574 D26 -0.04806 -0.00008 -0.00397 0.01999 0.01583 -0.03223 D27 3.03548 0.00023 -0.00824 0.04702 0.03846 3.07394 D28 -3.06931 -0.00009 0.00525 -0.01848 -0.01304 -3.08235 D29 0.01423 0.00022 0.00098 0.00856 0.00959 0.02382 D30 -0.12210 -0.00078 -0.01018 -0.08289 -0.09314 -0.21525 D31 3.07619 -0.00108 -0.00606 -0.10896 -0.11513 2.96106 D32 3.07618 -0.00108 -0.00604 -0.10896 -0.11511 2.96107 D33 -0.00871 -0.00138 -0.00192 -0.13503 -0.13710 -0.14581 Item Value Threshold Converged? Maximum Force 0.011318 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.236364 0.001800 NO RMS Displacement 0.078697 0.001200 NO Predicted change in Energy=-1.892192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162814 0.373701 0.082744 2 6 0 0.314219 0.313114 -0.202429 3 6 0 1.055837 1.597850 0.202523 4 6 0 0.265194 2.846636 -0.083984 5 6 0 -1.081693 2.814989 -0.107596 6 6 0 -1.808756 1.556038 0.105209 7 1 0 -1.707837 -0.562416 0.185530 8 1 0 0.770587 -0.536106 0.320232 9 1 0 1.305467 1.572123 1.279949 10 1 0 0.803569 3.786595 -0.186760 11 1 0 -1.654106 3.728142 -0.252220 12 1 0 -2.885893 1.595367 0.248892 13 1 0 0.462236 0.109298 -1.279637 14 1 0 2.019882 1.626868 -0.319392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505531 0.000000 3 C 2.536789 1.537703 0.000000 4 C 2.860492 2.536764 1.505546 0.000000 5 C 2.450040 2.866522 2.479241 1.347465 0.000000 6 C 1.347466 2.479219 2.866550 2.450042 1.469308 7 H 1.088085 2.237359 3.507838 3.948053 3.447440 8 H 2.149928 1.096641 2.156152 3.444090 3.852767 9 H 2.993648 2.182916 1.106266 2.137023 3.027958 10 H 3.948055 3.507817 2.237362 1.088087 2.122380 11 H 3.406734 3.941979 3.476884 2.118742 1.087391 12 H 2.118743 3.476864 3.942003 3.406733 2.206740 13 H 2.137002 1.106267 2.182876 2.993565 3.328387 14 H 3.444082 2.156135 1.096641 2.149926 3.328101 6 7 8 9 10 6 C 0.000000 7 H 2.122376 0.000000 8 H 3.328109 2.482222 0.000000 9 H 3.328462 3.851494 2.377347 0.000000 10 H 3.447445 5.035837 4.352456 2.703152 0.000000 11 H 2.206742 4.313166 4.938689 3.969261 2.459241 12 H 1.087389 2.459239 4.232979 4.316378 4.313166 13 H 3.027913 2.703171 1.752487 3.066330 3.851416 14 H 3.852762 4.352448 2.578432 1.752506 2.482223 11 12 13 14 11 H 0.000000 12 H 2.513392 0.000000 13 H 4.316308 3.969227 0.000000 14 H 4.232972 4.938681 2.377258 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114754 -1.428804 -0.063387 2 6 0 -1.194755 -0.739224 0.212822 3 6 0 -1.195297 0.738391 -0.212834 4 6 0 0.113747 1.428877 0.063395 5 6 0 1.264586 0.728766 0.096227 6 6 0 1.265100 -0.727883 -0.096229 7 1 0 0.118975 -2.513346 -0.151019 8 1 0 -2.014697 -1.253987 -0.302285 9 1 0 -1.424914 0.825782 -1.291473 10 1 0 0.117203 2.513425 0.151012 11 1 0 2.216805 1.235628 0.233303 12 1 0 2.217674 -1.234069 -0.233321 13 1 0 -1.424282 -0.826721 1.291473 14 1 0 -2.015570 1.252550 0.302350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414913 5.0394100 2.6554987 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3363881957 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004716 -0.000006 -0.000842 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418508962 A.U. after 12 cycles NFock= 12 Conv=0.15D-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 -0.004549827 0.004874856 -0.000967633 2 6 0.002443572 -0.003854595 0.000533214 3 6 0.004549360 -0.000182787 -0.000536657 4 6 -0.006489668 0.001502244 0.000967507 5 6 0.004080308 -0.000815760 0.001550561 6 6 0.002748337 -0.003126971 -0.001546469 7 1 -0.000208129 0.000330354 0.000863475 8 1 -0.000290443 -0.001203388 -0.000707990 9 1 -0.001682595 -0.000049255 -0.001466174 10 1 -0.000390934 0.000014576 -0.000864407 11 1 -0.000233144 -0.000051974 -0.000462242 12 1 -0.000073464 0.000228053 0.000461388 13 1 -0.000801004 0.001481446 0.001463901 14 1 0.000897631 0.000853203 0.000711526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489668 RMS 0.002119402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516003 RMS 0.001134751 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.89D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 1.4270D+00 1.7682D+00 Trust test= 8.57D-01 RLast= 5.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00636 0.01202 0.01716 0.01820 Eigenvalues --- 0.02340 0.02393 0.02946 0.03265 0.05532 Eigenvalues --- 0.05870 0.09615 0.10342 0.10593 0.11119 Eigenvalues --- 0.11772 0.11956 0.12577 0.12766 0.18905 Eigenvalues --- 0.18992 0.21258 0.32750 0.33180 0.33411 Eigenvalues --- 0.33651 0.34069 0.36409 0.38052 0.38348 Eigenvalues --- 0.38442 0.40974 0.43291 0.48752 0.52929 Eigenvalues --- 0.54090 RFO step: Lambda=-5.42782582D-04 EMin= 5.93212820D-04 Quartic linear search produced a step of 0.03382. Iteration 1 RMS(Cart)= 0.04466675 RMS(Int)= 0.00105412 Iteration 2 RMS(Cart)= 0.00122379 RMS(Int)= 0.00023171 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84504 0.00263 0.00039 0.00371 0.00401 2.84905 R2 2.54634 -0.00452 0.00097 -0.00914 -0.00805 2.53829 R3 2.05618 -0.00010 0.00006 -0.00017 -0.00011 2.05607 R4 2.90584 0.00248 0.00059 -0.00180 -0.00142 2.90441 R5 2.07235 0.00047 0.00005 -0.00053 -0.00048 2.07187 R6 2.09054 -0.00181 -0.00007 -0.00160 -0.00167 2.08888 R7 2.84507 0.00262 0.00039 0.00369 0.00399 2.84906 R8 2.09054 -0.00181 -0.00007 -0.00159 -0.00166 2.08888 R9 2.07235 0.00047 0.00005 -0.00053 -0.00048 2.07187 R10 2.54634 -0.00452 0.00097 -0.00914 -0.00805 2.53829 R11 2.05619 -0.00010 0.00006 -0.00017 -0.00012 2.05607 R12 2.77659 -0.00139 0.00012 0.00086 0.00118 2.77777 R13 2.05487 0.00014 0.00006 0.00048 0.00055 2.05542 R14 2.05487 0.00014 0.00006 0.00049 0.00055 2.05542 A1 2.10455 0.00055 -0.00049 -0.00672 -0.00780 2.09676 A2 2.06541 0.00022 0.00045 0.00613 0.00683 2.07224 A3 2.10971 -0.00076 0.00012 0.00164 0.00201 2.11173 A4 1.97105 -0.00128 -0.00094 -0.01339 -0.01528 1.95577 A5 1.92747 0.00039 -0.00093 0.00974 0.00916 1.93663 A6 1.89982 -0.00014 0.00144 -0.00196 -0.00038 1.89944 A7 1.89734 0.00135 -0.00022 0.01298 0.01308 1.91042 A8 1.92392 -0.00012 0.00044 -0.00460 -0.00404 1.91988 A9 1.83976 -0.00012 0.00034 -0.00196 -0.00172 1.83804 A10 1.97101 -0.00127 -0.00094 -0.01331 -0.01520 1.95580 A11 1.92398 -0.00013 0.00044 -0.00466 -0.00410 1.91988 A12 1.89732 0.00135 -0.00023 0.01302 0.01313 1.91044 A13 1.89983 -0.00014 0.00145 -0.00202 -0.00043 1.89940 A14 1.92745 0.00039 -0.00093 0.00978 0.00919 1.93664 A15 1.83979 -0.00012 0.00034 -0.00202 -0.00178 1.83801 A16 2.10457 0.00055 -0.00049 -0.00675 -0.00783 2.09674 A17 2.06539 0.00022 0.00045 0.00615 0.00685 2.07224 A18 2.10972 -0.00076 0.00012 0.00166 0.00203 2.11174 A19 2.10855 0.00087 -0.00021 -0.00116 -0.00166 2.10689 A20 2.10458 -0.00024 0.00000 0.00231 0.00244 2.10702 A21 2.06953 -0.00062 0.00024 -0.00090 -0.00054 2.06899 A22 2.10855 0.00087 -0.00021 -0.00114 -0.00165 2.10690 A23 2.10458 -0.00024 0.00000 0.00230 0.00243 2.10701 A24 2.06953 -0.00062 0.00024 -0.00091 -0.00055 2.06898 D1 0.47649 -0.00037 0.00413 0.04624 0.05023 0.52672 D2 2.60512 0.00076 0.00239 0.06073 0.06299 2.66811 D3 -1.66624 0.00075 0.00314 0.06264 0.06580 -1.60043 D4 -2.75426 -0.00031 0.00505 0.05979 0.06475 -2.68951 D5 -0.62563 0.00082 0.00332 0.07427 0.07752 -0.54812 D6 1.38620 0.00082 0.00407 0.07618 0.08033 1.46653 D7 -0.03221 -0.00007 0.00054 0.00211 0.00260 -0.02962 D8 3.07397 0.00011 0.00130 0.01037 0.01167 3.08564 D9 -3.08237 -0.00019 -0.00043 -0.01200 -0.01249 -3.09486 D10 0.02381 0.00000 0.00033 -0.00373 -0.00342 0.02039 D11 -0.67088 0.00130 -0.00626 -0.06769 -0.07385 -0.74473 D12 1.45838 0.00014 -0.00471 -0.08300 -0.08772 1.37066 D13 -2.81629 0.00069 -0.00419 -0.08060 -0.08468 -2.90097 D14 -2.81636 0.00069 -0.00419 -0.08046 -0.08455 -2.90091 D15 -0.68710 -0.00047 -0.00265 -0.09577 -0.09842 -0.78552 D16 1.32142 0.00008 -0.00213 -0.09338 -0.09538 1.22604 D17 1.45836 0.00014 -0.00472 -0.08294 -0.08767 1.37069 D18 -2.69557 -0.00102 -0.00317 -0.09825 -0.10155 -2.79711 D19 -0.68705 -0.00047 -0.00265 -0.09585 -0.09850 -0.78555 D20 0.47650 -0.00037 0.00413 0.04627 0.05026 0.52676 D21 -2.75429 -0.00031 0.00506 0.05983 0.06480 -2.68949 D22 -1.66628 0.00075 0.00314 0.06273 0.06590 -1.60038 D23 1.38613 0.00082 0.00407 0.07628 0.08043 1.46656 D24 2.60504 0.00076 0.00239 0.06091 0.06317 2.66821 D25 -0.62574 0.00083 0.00332 0.07446 0.07770 -0.54803 D26 -0.03223 -0.00007 0.00054 0.00209 0.00259 -0.02965 D27 3.07394 0.00012 0.00130 0.01038 0.01168 3.08562 D28 -3.08235 -0.00018 -0.00044 -0.01202 -0.01252 -3.09487 D29 0.02382 0.00000 0.00032 -0.00373 -0.00342 0.02040 D30 -0.21525 -0.00009 -0.00315 -0.02964 -0.03275 -0.24800 D31 2.96106 -0.00028 -0.00389 -0.03781 -0.04169 2.91937 D32 2.96107 -0.00027 -0.00389 -0.03783 -0.04172 2.91935 D33 -0.14581 -0.00046 -0.00464 -0.04600 -0.05066 -0.19646 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.156489 0.001800 NO RMS Displacement 0.044876 0.001200 NO Predicted change in Energy=-3.121148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157173 0.373695 0.095014 2 6 0 0.315205 0.320456 -0.224813 3 6 0 1.049912 1.593337 0.224845 4 6 0 0.268028 2.841769 -0.096268 5 6 0 -1.074482 2.808312 -0.123478 6 6 0 -1.799357 1.553151 0.121130 7 1 0 -1.696624 -0.561113 0.232586 8 1 0 0.785565 -0.555374 0.237517 9 1 0 1.234668 1.558414 1.314123 10 1 0 0.808095 3.776220 -0.233844 11 1 0 -1.649391 3.714052 -0.302824 12 1 0 -2.871351 1.598353 0.299559 13 1 0 0.438786 0.177338 -1.313905 14 1 0 2.044012 1.623589 -0.236581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507654 0.000000 3 C 2.524997 1.536949 0.000000 4 C 2.856427 2.525028 1.507659 0.000000 5 C 2.445800 2.851478 2.471951 1.343203 0.000000 6 C 1.343205 2.471960 2.851439 2.445788 1.469934 7 H 1.088025 2.243621 3.490727 3.943046 3.444832 8 H 2.158172 1.096387 2.164948 3.452511 3.860631 9 H 2.934398 2.178594 1.105387 2.137895 2.993512 10 H 3.943045 3.490749 2.243624 1.088025 2.119699 11 H 3.399785 3.922017 3.473053 2.116610 1.087681 12 H 2.116608 3.473056 3.921977 3.399774 2.207192 13 H 2.137919 1.105385 2.178596 2.934449 3.260234 14 H 3.452504 2.164964 1.096387 2.158186 3.337869 6 7 8 9 10 6 C 0.000000 7 H 2.119691 0.000000 8 H 3.337850 2.482200 0.000000 9 H 3.260149 3.775525 2.414305 0.000000 10 H 3.444829 5.030272 4.357223 2.738034 0.000000 11 H 2.207197 4.308820 4.944590 3.947036 2.459239 12 H 1.087681 2.459220 4.244457 4.229696 4.308821 13 H 2.993572 2.738050 1.750437 3.073651 3.775563 14 H 3.860623 4.357224 2.560535 1.750419 2.482200 11 12 13 14 11 H 0.000000 12 H 2.516393 0.000000 13 H 4.229789 3.947094 0.000000 14 H 4.244485 4.944581 2.414337 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111150 -1.426793 -0.065085 2 6 0 -1.189982 -0.729165 0.240519 3 6 0 -1.189093 0.730566 -0.240518 4 6 0 0.112858 1.426665 0.065103 5 6 0 1.258340 0.726429 0.106749 6 6 0 1.257464 -0.727917 -0.106754 7 1 0 0.110159 -2.508785 -0.179506 8 1 0 -2.035808 -1.261706 -0.210084 9 1 0 -1.367063 0.769469 -1.330791 10 1 0 0.113137 2.508657 0.179528 11 1 0 2.209505 1.226474 0.274948 12 1 0 2.208028 -1.229098 -0.274961 13 1 0 -1.368061 -0.767858 1.330779 14 1 0 -2.034316 1.264134 0.210004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0641794 5.0488054 2.6794269 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7178571880 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002780 0.000003 0.000474 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418817260 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.001446022 0.000406650 -0.000409282 2 6 0.002412939 -0.002941918 -0.000022297 3 6 0.003758976 -0.000613362 0.000031218 4 6 -0.001072719 0.001044560 0.000407159 5 6 -0.001004167 -0.000679918 0.000725531 6 6 0.000087047 0.001208808 -0.000727212 7 1 -0.000114728 0.000250870 0.000311406 8 1 -0.000401615 -0.000464351 0.000410771 9 1 -0.001428039 -0.000221439 -0.000769847 10 1 -0.000274878 -0.000025955 -0.000311843 11 1 -0.000165354 -0.000064116 -0.000043380 12 1 -0.000027619 0.000174786 0.000043415 13 1 -0.000524264 0.001345842 0.000768378 14 1 0.000200441 0.000579540 -0.000414019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758976 RMS 0.001031349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071397 RMS 0.000569766 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.08D-04 DEPred=-3.12D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1151D+00 Trust test= 9.88D-01 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00636 0.00954 0.01683 0.01820 Eigenvalues --- 0.02172 0.02341 0.02946 0.03146 0.04876 Eigenvalues --- 0.05535 0.08683 0.10329 0.10593 0.11116 Eigenvalues --- 0.11482 0.11958 0.12578 0.12743 0.18062 Eigenvalues --- 0.18997 0.21148 0.28104 0.33173 0.33400 Eigenvalues --- 0.33561 0.33648 0.36407 0.37895 0.38392 Eigenvalues --- 0.38443 0.40868 0.43798 0.48744 0.52140 Eigenvalues --- 0.55739 RFO step: Lambda=-4.53980410D-04 EMin= 1.45806078D-03 Quartic linear search produced a step of 0.10708. Iteration 1 RMS(Cart)= 0.03138364 RMS(Int)= 0.00059756 Iteration 2 RMS(Cart)= 0.00063732 RMS(Int)= 0.00030452 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84905 0.00207 0.00043 0.02267 0.02312 2.87218 R2 2.53829 0.00047 -0.00086 -0.00514 -0.00593 2.53236 R3 2.05607 -0.00012 -0.00001 0.00022 0.00020 2.05627 R4 2.90441 0.00110 -0.00015 0.02407 0.02369 2.92811 R5 2.07187 0.00037 -0.00005 0.00229 0.00224 2.07411 R6 2.08888 -0.00099 -0.00018 -0.01077 -0.01095 2.07793 R7 2.84906 0.00207 0.00043 0.02266 0.02311 2.87217 R8 2.08888 -0.00099 -0.00018 -0.01078 -0.01096 2.07792 R9 2.07187 0.00037 -0.00005 0.00230 0.00224 2.07412 R10 2.53829 0.00048 -0.00086 -0.00513 -0.00593 2.53236 R11 2.05607 -0.00012 -0.00001 0.00022 0.00021 2.05628 R12 2.77777 -0.00140 0.00013 -0.00855 -0.00836 2.76941 R13 2.05542 0.00004 0.00006 0.00120 0.00126 2.05668 R14 2.05542 0.00004 0.00006 0.00119 0.00125 2.05667 A1 2.09676 0.00048 -0.00083 0.02254 0.02126 2.11802 A2 2.07224 0.00005 0.00073 -0.00875 -0.00815 2.06409 A3 2.11173 -0.00053 0.00022 -0.01129 -0.01119 2.10053 A4 1.95577 -0.00048 -0.00164 0.00612 0.00347 1.95924 A5 1.93663 0.00013 0.00098 -0.01346 -0.01257 1.92406 A6 1.89944 -0.00021 -0.00004 -0.01329 -0.01284 1.88660 A7 1.91042 0.00060 0.00140 0.02088 0.02286 1.93328 A8 1.91988 -0.00041 -0.00043 -0.01225 -0.01273 1.90715 A9 1.83804 0.00041 -0.00018 0.01186 0.01153 1.84958 A10 1.95580 -0.00048 -0.00163 0.00608 0.00344 1.95924 A11 1.91988 -0.00041 -0.00044 -0.01226 -0.01275 1.90712 A12 1.91044 0.00060 0.00141 0.02085 0.02284 1.93328 A13 1.89940 -0.00021 -0.00005 -0.01321 -0.01277 1.88664 A14 1.93664 0.00013 0.00098 -0.01347 -0.01258 1.92406 A15 1.83801 0.00041 -0.00019 0.01188 0.01154 1.84956 A16 2.09674 0.00049 -0.00084 0.02256 0.02128 2.11802 A17 2.07224 0.00005 0.00073 -0.00874 -0.00814 2.06409 A18 2.11174 -0.00053 0.00022 -0.01131 -0.01122 2.10053 A19 2.10689 0.00019 -0.00018 0.00233 0.00180 2.10868 A20 2.10702 0.00008 0.00026 0.00049 0.00069 2.10770 A21 2.06899 -0.00027 -0.00006 -0.00210 -0.00222 2.06678 A22 2.10690 0.00018 -0.00018 0.00230 0.00177 2.10867 A23 2.10701 0.00008 0.00026 0.00049 0.00069 2.10770 A24 2.06898 -0.00027 -0.00006 -0.00207 -0.00219 2.06679 D1 0.52672 -0.00031 0.00538 -0.05806 -0.05318 0.47354 D2 2.66811 0.00022 0.00675 -0.03645 -0.03028 2.63783 D3 -1.60043 0.00067 0.00705 -0.03744 -0.03070 -1.63114 D4 -2.68951 -0.00031 0.00693 -0.02077 -0.01399 -2.70349 D5 -0.54812 0.00022 0.00830 0.00085 0.00891 -0.53920 D6 1.46653 0.00067 0.00860 -0.00015 0.00849 1.47501 D7 -0.02962 0.00000 0.00028 -0.00401 -0.00377 -0.03339 D8 3.08564 0.00009 0.00125 0.02826 0.02971 3.11535 D9 -3.09486 -0.00003 -0.00134 -0.04232 -0.04394 -3.13881 D10 0.02039 0.00006 -0.00037 -0.01004 -0.01047 0.00993 D11 -0.74473 0.00100 -0.00791 0.09620 0.08784 -0.65689 D12 1.37066 0.00012 -0.00939 0.07498 0.06526 1.43591 D13 -2.90097 0.00073 -0.00907 0.09424 0.08493 -2.81604 D14 -2.90091 0.00073 -0.00905 0.09417 0.08487 -2.81603 D15 -0.78552 -0.00015 -0.01054 0.07295 0.06229 -0.72323 D16 1.22604 0.00047 -0.01021 0.09222 0.08196 1.30800 D17 1.37069 0.00012 -0.00939 0.07490 0.06519 1.43588 D18 -2.79711 -0.00076 -0.01087 0.05368 0.04261 -2.75451 D19 -0.78555 -0.00015 -0.01055 0.07295 0.06228 -0.72327 D20 0.52676 -0.00031 0.00538 -0.05816 -0.05328 0.47349 D21 -2.68949 -0.00031 0.00694 -0.02076 -0.01397 -2.70346 D22 -1.60038 0.00067 0.00706 -0.03756 -0.03081 -1.63119 D23 1.46656 0.00067 0.00861 -0.00016 0.00849 1.47505 D24 2.66821 0.00022 0.00676 -0.03663 -0.03044 2.63778 D25 -0.54803 0.00022 0.00832 0.00078 0.00887 -0.53917 D26 -0.02965 0.00000 0.00028 -0.00392 -0.00368 -0.03333 D27 3.08562 0.00009 0.00125 0.02830 0.02975 3.11537 D28 -3.09487 -0.00003 -0.00134 -0.04234 -0.04397 -3.13884 D29 0.02040 0.00006 -0.00037 -0.01012 -0.01054 0.00985 D30 -0.24800 0.00016 -0.00351 0.03743 0.03426 -0.21374 D31 2.91937 0.00007 -0.00446 0.00582 0.00151 2.92088 D32 2.91935 0.00007 -0.00447 0.00587 0.00157 2.92092 D33 -0.19646 -0.00002 -0.00542 -0.02575 -0.03119 -0.22765 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.092758 0.001800 NO RMS Displacement 0.031201 0.001200 NO Predicted change in Energy=-2.453023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165220 0.380887 0.070824 2 6 0 0.326458 0.301278 -0.209585 3 6 0 1.072185 1.593184 0.209673 4 6 0 0.257764 2.845151 -0.072034 5 6 0 -1.081627 2.813846 -0.100859 6 6 0 -1.807726 1.556558 0.098469 7 1 0 -1.712302 -0.548261 0.217173 8 1 0 0.759767 -0.576652 0.286550 9 1 0 1.281509 1.557470 1.288562 10 1 0 0.789100 3.783388 -0.218423 11 1 0 -1.655932 3.720909 -0.279486 12 1 0 -2.880562 1.600573 0.276151 13 1 0 0.462901 0.137314 -1.288290 14 1 0 2.049576 1.656554 -0.285666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519891 0.000000 3 C 2.548514 1.549487 0.000000 4 C 2.849191 2.548515 1.519888 0.000000 5 C 2.440441 2.882277 2.495066 1.340067 0.000000 6 C 1.340068 2.495068 2.882290 2.440449 1.465511 7 H 1.088133 2.249528 3.512721 3.934469 3.435500 8 H 2.160785 1.097574 2.193560 3.476970 3.877666 9 H 2.975519 2.175911 1.099588 2.134806 3.015524 10 H 3.934468 3.512720 2.249532 1.088134 2.110321 11 H 3.394004 3.953306 3.494154 2.114763 1.088346 12 H 2.114756 3.494149 3.953313 3.394009 2.202347 13 H 2.134782 1.099593 2.175932 2.975523 3.310495 14 H 3.476971 2.193559 1.097575 2.160785 3.343339 6 7 8 9 10 6 C 0.000000 7 H 2.110323 0.000000 8 H 3.343348 2.473205 0.000000 9 H 3.310543 3.813775 2.414688 0.000000 10 H 3.435505 5.020950 4.389283 2.732797 0.000000 11 H 2.202341 4.298332 4.962361 3.970869 2.446592 12 H 1.088340 2.446589 4.241746 4.283651 4.298336 13 H 3.015477 2.732753 1.754422 3.054035 3.813774 14 H 3.877672 4.389281 2.641638 1.754406 2.473205 11 12 13 14 11 H 0.000000 12 H 2.510831 0.000000 13 H 4.283607 3.970811 0.000000 14 H 4.241744 4.962362 2.414722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122651 -1.423516 -0.055151 2 6 0 -1.208866 -0.743491 0.218157 3 6 0 -1.208989 0.743300 -0.218149 4 6 0 0.122422 1.423540 0.055125 5 6 0 1.266753 0.727139 0.091352 6 6 0 1.266877 -0.726939 -0.091343 7 1 0 0.131825 -2.503327 -0.189153 8 1 0 -2.023317 -1.292811 -0.271316 9 1 0 -1.408667 0.804672 -1.297712 10 1 0 0.131428 2.503350 0.189158 11 1 0 2.217720 1.227564 0.263787 12 1 0 2.217915 -1.227215 -0.263785 13 1 0 -1.408470 -0.804919 1.297735 14 1 0 -2.023520 1.292488 0.271343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0489433 4.9906182 2.6456677 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0141282708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001981 -0.000003 -0.000338 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418509100 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.003687908 -0.003325293 0.001795307 2 6 -0.002740158 0.004072949 0.000345840 3 6 -0.004893734 0.000332709 -0.000352826 4 6 0.004724807 -0.001532883 -0.001795147 5 6 -0.002050332 -0.000027228 -0.002093713 6 6 -0.000996262 0.001787971 0.002095040 7 1 0.000367181 -0.000365835 -0.000940811 8 1 0.000680623 0.001643039 -0.000043112 9 1 0.000846456 0.000170988 0.002089532 10 1 0.000499559 -0.000135355 0.000943509 11 1 0.000459692 0.000010717 0.000773237 12 1 0.000217672 -0.000402361 -0.000773412 13 1 0.000280242 -0.000819120 -0.002085296 14 1 -0.001083653 -0.001410297 0.000041851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893734 RMS 0.001837527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003551336 RMS 0.001109645 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 3.08D-04 DEPred=-2.45D-04 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.66D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70464. Iteration 1 RMS(Cart)= 0.02185006 RMS(Int)= 0.00026282 Iteration 2 RMS(Cart)= 0.00031779 RMS(Int)= 0.00006028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87218 -0.00352 -0.01629 0.00000 -0.01630 2.85588 R2 2.53236 0.00205 0.00418 0.00000 0.00417 2.53653 R3 2.05627 0.00000 -0.00014 0.00000 -0.00014 2.05613 R4 2.92811 -0.00355 -0.01670 0.00000 -0.01665 2.91145 R5 2.07411 -0.00106 -0.00158 0.00000 -0.00158 2.07253 R6 2.07793 0.00220 0.00771 0.00000 0.00771 2.08564 R7 2.87217 -0.00352 -0.01628 0.00000 -0.01629 2.85588 R8 2.07792 0.00221 0.00772 0.00000 0.00772 2.08564 R9 2.07412 -0.00106 -0.00158 0.00000 -0.00158 2.07253 R10 2.53236 0.00205 0.00418 0.00000 0.00416 2.53652 R11 2.05628 0.00000 -0.00015 0.00000 -0.00015 2.05613 R12 2.76941 0.00102 0.00589 0.00000 0.00588 2.77530 R13 2.05668 -0.00036 -0.00089 0.00000 -0.00089 2.05579 R14 2.05667 -0.00036 -0.00088 0.00000 -0.00088 2.05579 A1 2.11802 -0.00101 -0.01498 0.00000 -0.01490 2.10312 A2 2.06409 -0.00014 0.00574 0.00000 0.00578 2.06986 A3 2.10053 0.00114 0.00789 0.00000 0.00792 2.10845 A4 1.95924 0.00125 -0.00244 0.00000 -0.00225 1.95699 A5 1.92406 -0.00028 0.00886 0.00000 0.00888 1.93294 A6 1.88660 0.00026 0.00905 0.00000 0.00895 1.89555 A7 1.93328 -0.00154 -0.01611 0.00000 -0.01623 1.91706 A8 1.90715 0.00008 0.00897 0.00000 0.00899 1.91613 A9 1.84958 0.00021 -0.00813 0.00000 -0.00810 1.84148 A10 1.95924 0.00125 -0.00242 0.00000 -0.00223 1.95701 A11 1.90712 0.00008 0.00899 0.00000 0.00900 1.91612 A12 1.93328 -0.00154 -0.01609 0.00000 -0.01621 1.91707 A13 1.88664 0.00026 0.00899 0.00000 0.00890 1.89554 A14 1.92406 -0.00028 0.00887 0.00000 0.00889 1.93295 A15 1.84956 0.00021 -0.00813 0.00000 -0.00810 1.84145 A16 2.11802 -0.00101 -0.01499 0.00000 -0.01491 2.10310 A17 2.06409 -0.00014 0.00574 0.00000 0.00577 2.06987 A18 2.10053 0.00114 0.00790 0.00000 0.00793 2.10846 A19 2.10868 -0.00053 -0.00127 0.00000 -0.00120 2.10749 A20 2.10770 -0.00009 -0.00048 0.00000 -0.00047 2.10723 A21 2.06678 0.00062 0.00156 0.00000 0.00158 2.06835 A22 2.10867 -0.00053 -0.00125 0.00000 -0.00118 2.10749 A23 2.10770 -0.00009 -0.00049 0.00000 -0.00047 2.10723 A24 2.06679 0.00062 0.00154 0.00000 0.00156 2.06835 D1 0.47354 0.00060 0.03747 0.00000 0.03757 0.51112 D2 2.63783 -0.00070 0.02133 0.00000 0.02145 2.65928 D3 -1.63114 -0.00045 0.02164 0.00000 0.02170 -1.60944 D4 -2.70349 0.00037 0.00985 0.00000 0.00989 -2.69360 D5 -0.53920 -0.00094 -0.00628 0.00000 -0.00624 -0.54544 D6 1.47501 -0.00069 -0.00598 0.00000 -0.00599 1.46903 D7 -0.03339 0.00015 0.00266 0.00000 0.00266 -0.03072 D8 3.11535 -0.00034 -0.02093 0.00000 -0.02098 3.09437 D9 -3.13881 0.00041 0.03097 0.00000 0.03102 -3.10778 D10 0.00993 -0.00007 0.00737 0.00000 0.00739 0.01731 D11 -0.65689 -0.00181 -0.06190 0.00000 -0.06181 -0.71869 D12 1.43591 -0.00063 -0.04598 0.00000 -0.04592 1.39000 D13 -2.81604 -0.00121 -0.05984 0.00000 -0.05979 -2.87583 D14 -2.81603 -0.00121 -0.05981 0.00000 -0.05976 -2.87579 D15 -0.72323 -0.00003 -0.04389 0.00000 -0.04387 -0.76710 D16 1.30800 -0.00061 -0.05775 0.00000 -0.05774 1.25026 D17 1.43588 -0.00062 -0.04594 0.00000 -0.04587 1.39001 D18 -2.75451 0.00056 -0.03002 0.00000 -0.02998 -2.78449 D19 -0.72327 -0.00002 -0.04388 0.00000 -0.04386 -0.76713 D20 0.47349 0.00061 0.03754 0.00000 0.03764 0.51113 D21 -2.70346 0.00037 0.00984 0.00000 0.00988 -2.69358 D22 -1.63119 -0.00045 0.02171 0.00000 0.02178 -1.60942 D23 1.47505 -0.00069 -0.00598 0.00000 -0.00599 1.46906 D24 2.63778 -0.00070 0.02145 0.00000 0.02156 2.65934 D25 -0.53917 -0.00094 -0.00625 0.00000 -0.00620 -0.54537 D26 -0.03333 0.00014 0.00259 0.00000 0.00260 -0.03073 D27 3.11537 -0.00034 -0.02096 0.00000 -0.02100 3.09436 D28 -3.13884 0.00042 0.03098 0.00000 0.03104 -3.10780 D29 0.00985 -0.00007 0.00743 0.00000 0.00744 0.01729 D30 -0.21374 -0.00024 -0.02414 0.00000 -0.02421 -0.23795 D31 2.92088 0.00023 -0.00107 0.00000 -0.00110 2.91978 D32 2.92092 0.00023 -0.00110 0.00000 -0.00114 2.91978 D33 -0.22765 0.00070 0.02197 0.00000 0.02198 -0.20567 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.065219 0.001800 NO RMS Displacement 0.021945 0.001200 NO Predicted change in Energy=-5.980339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159683 0.375792 0.087876 2 6 0 0.318553 0.314728 -0.220359 3 6 0 1.056558 1.593303 0.220407 4 6 0 0.264954 2.842897 -0.089117 5 6 0 -1.076629 2.810046 -0.116815 6 6 0 -1.801933 1.554139 0.114454 7 1 0 -1.701398 -0.557362 0.228011 8 1 0 0.778083 -0.561898 0.252074 9 1 0 1.248619 1.558156 1.306674 10 1 0 0.802452 3.778484 -0.229267 11 1 0 -1.651391 3.716156 -0.295952 12 1 0 -2.874173 1.599029 0.292666 13 1 0 0.445948 0.165405 -1.306439 14 1 0 2.045933 1.633326 -0.251154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511265 0.000000 3 C 2.532118 1.540675 0.000000 4 C 2.854387 2.532141 1.511267 0.000000 5 C 2.444256 2.860746 2.478844 1.342270 0.000000 6 C 1.342272 2.478851 2.860723 2.444250 1.468623 7 H 1.088057 2.245390 3.497390 3.940668 3.442190 8 H 2.158972 1.096738 2.173348 3.460107 3.866011 9 H 2.946756 2.177835 1.103674 2.136911 3.000054 10 H 3.940668 3.497405 2.245394 1.088057 2.116946 11 H 3.398107 3.931426 3.479385 2.116067 1.087877 12 H 2.116063 3.479386 3.931400 3.398100 2.205766 13 H 2.136921 1.103674 2.177842 2.946794 3.275297 14 H 3.460103 2.173359 1.096738 2.158982 3.339627 6 7 8 9 10 6 C 0.000000 7 H 2.116941 0.000000 8 H 3.339616 2.479601 0.000000 9 H 3.275251 3.787021 2.414169 0.000000 10 H 3.442190 5.027715 4.367058 2.736427 0.000000 11 H 2.205768 4.305809 4.950194 3.954166 2.455540 12 H 1.087876 2.455525 4.243846 4.245857 4.305811 13 H 3.000082 2.736425 1.751642 3.067963 3.787048 14 H 3.866008 4.367059 2.584510 1.751624 2.479602 11 12 13 14 11 H 0.000000 12 H 2.514735 0.000000 13 H 4.245909 3.954190 0.000000 14 H 4.243865 4.950188 2.414202 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114769 -1.425866 -0.062243 2 6 0 -1.195567 -0.733613 0.233943 3 6 0 -1.195128 0.734299 -0.233940 4 6 0 0.115606 1.425805 0.062248 5 6 0 1.260800 0.726792 0.102259 6 6 0 1.260372 -0.727521 -0.102259 7 1 0 0.116894 -2.507257 -0.182483 8 1 0 -2.032259 -1.271348 -0.228250 9 1 0 -1.379548 0.779938 -1.321140 10 1 0 0.118349 2.507193 0.182500 11 1 0 2.211872 1.227009 0.271740 12 1 0 2.211146 -1.228295 -0.271748 13 1 0 -1.380039 -0.779153 1.321138 14 1 0 -2.031526 1.272536 0.228202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486454 5.0420517 2.6691347 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5042150953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000612 -0.000001 -0.000152 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001369 0.000002 0.000186 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418885031 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 0.000121620 -0.000664137 0.000241966 2 6 0.000880087 -0.000836643 0.000134376 3 6 0.001169109 -0.000341368 -0.000130180 4 6 0.000637942 0.000223184 -0.000243453 5 6 -0.001298360 -0.000504318 -0.000102890 6 6 -0.000210578 0.001375648 0.000102168 7 1 0.000030119 0.000075383 -0.000053924 8 1 -0.000092918 0.000169192 0.000271440 9 1 -0.000772581 -0.000112740 0.000077437 10 1 -0.000050658 -0.000063796 0.000054416 11 1 0.000022366 -0.000041924 0.000198359 12 1 0.000046300 0.000001590 -0.000198388 13 1 -0.000288521 0.000724173 -0.000077219 14 1 -0.000193928 -0.000004243 -0.000274108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375648 RMS 0.000475002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902118 RMS 0.000230893 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00636 0.01303 0.01707 0.01820 Eigenvalues --- 0.02341 0.02447 0.02946 0.03346 0.05257 Eigenvalues --- 0.05535 0.09445 0.10349 0.10596 0.11124 Eigenvalues --- 0.11572 0.11966 0.12583 0.12837 0.18749 Eigenvalues --- 0.19001 0.21215 0.32058 0.33176 0.33393 Eigenvalues --- 0.33648 0.33764 0.36408 0.37948 0.38443 Eigenvalues --- 0.38483 0.40904 0.43538 0.48748 0.52126 Eigenvalues --- 0.54770 RFO step: Lambda=-5.00087278D-05 EMin= 2.30615219D-03 Quartic linear search produced a step of 0.00110. Iteration 1 RMS(Cart)= 0.01059973 RMS(Int)= 0.00008059 Iteration 2 RMS(Cart)= 0.00008230 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 0.00039 0.00001 0.00163 0.00164 2.85751 R2 2.53653 0.00090 0.00000 0.00180 0.00180 2.53833 R3 2.05613 -0.00009 0.00000 -0.00044 -0.00044 2.05569 R4 2.91145 -0.00033 0.00001 -0.00117 -0.00117 2.91028 R5 2.07253 -0.00006 0.00000 -0.00054 -0.00054 2.07200 R6 2.08564 -0.00006 0.00000 -0.00043 -0.00044 2.08521 R7 2.85588 0.00038 0.00001 0.00164 0.00164 2.85752 R8 2.08564 -0.00006 0.00000 -0.00044 -0.00044 2.08520 R9 2.07253 -0.00006 0.00000 -0.00054 -0.00054 2.07200 R10 2.53652 0.00090 0.00000 0.00181 0.00181 2.53834 R11 2.05613 -0.00009 0.00000 -0.00044 -0.00044 2.05569 R12 2.77530 -0.00072 0.00000 -0.00214 -0.00213 2.77317 R13 2.05579 -0.00008 0.00000 -0.00022 -0.00022 2.05557 R14 2.05579 -0.00008 0.00000 -0.00021 -0.00021 2.05557 A1 2.10312 0.00006 0.00001 -0.00173 -0.00175 2.10137 A2 2.06986 -0.00002 0.00000 0.00170 0.00171 2.07157 A3 2.10845 -0.00004 0.00000 -0.00018 -0.00017 2.10828 A4 1.95699 0.00002 0.00000 -0.00391 -0.00397 1.95302 A5 1.93294 0.00000 0.00000 0.00208 0.00210 1.93504 A6 1.89555 -0.00006 0.00000 -0.00324 -0.00326 1.89229 A7 1.91706 -0.00003 0.00001 0.00125 0.00127 1.91833 A8 1.91613 -0.00026 0.00000 -0.00363 -0.00365 1.91248 A9 1.84148 0.00035 0.00000 0.00804 0.00805 1.84952 A10 1.95701 0.00001 0.00000 -0.00397 -0.00403 1.95298 A11 1.91612 -0.00027 0.00000 -0.00360 -0.00362 1.91251 A12 1.91707 -0.00003 0.00001 0.00121 0.00123 1.91831 A13 1.89554 -0.00006 0.00000 -0.00319 -0.00321 1.89233 A14 1.93295 0.00000 0.00000 0.00206 0.00208 1.93503 A15 1.84145 0.00035 0.00000 0.00809 0.00810 1.84955 A16 2.10310 0.00006 0.00001 -0.00170 -0.00173 2.10138 A17 2.06987 -0.00002 0.00000 0.00170 0.00171 2.07157 A18 2.10846 -0.00004 0.00000 -0.00020 -0.00019 2.10827 A19 2.10749 -0.00005 0.00000 -0.00062 -0.00063 2.10686 A20 2.10723 0.00004 0.00000 0.00010 0.00011 2.10734 A21 2.06835 0.00000 0.00000 0.00047 0.00047 2.06883 A22 2.10749 -0.00005 0.00000 -0.00063 -0.00065 2.10685 A23 2.10723 0.00004 0.00000 0.00011 0.00012 2.10734 A24 2.06835 0.00000 0.00000 0.00048 0.00048 2.06883 D1 0.51112 -0.00003 -0.00002 0.01409 0.01408 0.52520 D2 2.65928 -0.00005 -0.00001 0.01443 0.01442 2.67370 D3 -1.60944 0.00033 -0.00001 0.02339 0.02338 -1.58606 D4 -2.69360 -0.00009 0.00000 0.01034 0.01033 -2.68327 D5 -0.54544 -0.00012 0.00000 0.01068 0.01068 -0.53476 D6 1.46903 0.00027 0.00000 0.01963 0.01963 1.48866 D7 -0.03072 0.00004 0.00000 -0.00241 -0.00241 -0.03314 D8 3.09437 -0.00004 0.00001 -0.00564 -0.00563 3.08874 D9 -3.10778 0.00010 -0.00001 0.00136 0.00135 -3.10643 D10 0.01731 0.00003 0.00000 -0.00187 -0.00187 0.01544 D11 -0.71869 0.00012 0.00003 -0.01872 -0.01869 -0.73738 D12 1.39000 -0.00012 0.00002 -0.02785 -0.02783 1.36216 D13 -2.87583 0.00014 0.00003 -0.01945 -0.01943 -2.89526 D14 -2.87579 0.00013 0.00003 -0.01956 -0.01953 -2.89532 D15 -0.76710 -0.00011 0.00002 -0.02870 -0.02867 -0.79577 D16 1.25026 0.00015 0.00003 -0.02030 -0.02027 1.22999 D17 1.39001 -0.00012 0.00002 -0.02790 -0.02788 1.36213 D18 -2.78449 -0.00037 0.00001 -0.03704 -0.03702 -2.82151 D19 -0.76713 -0.00011 0.00002 -0.02864 -0.02862 -0.79575 D20 0.51113 -0.00003 -0.00002 0.01406 0.01405 0.52518 D21 -2.69358 -0.00009 0.00000 0.01030 0.01030 -2.68328 D22 -1.60942 0.00033 -0.00001 0.02332 0.02331 -1.58610 D23 1.46906 0.00027 0.00000 0.01956 0.01956 1.48862 D24 2.65934 -0.00005 -0.00001 0.01429 0.01428 2.67362 D25 -0.54537 -0.00012 0.00000 0.01053 0.01053 -0.53484 D26 -0.03073 0.00004 0.00000 -0.00240 -0.00240 -0.03313 D27 3.09436 -0.00004 0.00001 -0.00563 -0.00561 3.08875 D28 -3.10780 0.00010 -0.00001 0.00138 0.00136 -3.10644 D29 0.01729 0.00003 0.00000 -0.00185 -0.00185 0.01544 D30 -0.23795 0.00005 0.00001 -0.00398 -0.00397 -0.24192 D31 2.91978 0.00013 0.00000 -0.00082 -0.00081 2.91897 D32 2.91978 0.00013 0.00000 -0.00082 -0.00082 2.91896 D33 -0.20567 0.00020 -0.00001 0.00234 0.00233 -0.20334 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.041191 0.001800 NO RMS Displacement 0.010612 0.001200 NO Predicted change in Energy=-2.524321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156732 0.375181 0.093788 2 6 0 0.320292 0.315608 -0.224633 3 6 0 1.056695 1.591363 0.224731 4 6 0 0.266970 2.840627 -0.095005 5 6 0 -1.075611 2.808002 -0.121017 6 6 0 -1.799679 1.554273 0.118643 7 1 0 -1.697728 -0.557344 0.238971 8 1 0 0.783905 -0.564944 0.235696 9 1 0 1.226821 1.555710 1.314395 10 1 0 0.804266 3.775286 -0.240194 11 1 0 -1.650406 3.713576 -0.302048 12 1 0 -2.871482 1.599468 0.298709 13 1 0 0.437129 0.185590 -1.314143 14 1 0 2.051450 1.629803 -0.234832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512131 0.000000 3 C 2.528934 1.540055 0.000000 4 C 2.853243 2.528906 1.512136 0.000000 5 C 2.443632 2.858549 2.479210 1.343229 0.000000 6 C 1.343227 2.479195 2.858585 2.443643 1.467497 7 H 1.087822 2.247082 3.493421 3.939261 3.441245 8 H 2.161028 1.096455 2.173522 3.460419 3.868050 9 H 2.926578 2.174455 1.103441 2.135119 2.988283 10 H 3.939261 3.493400 2.247086 1.087822 2.117494 11 H 3.397835 3.928845 3.479896 2.116893 1.087762 12 H 2.116894 3.479885 3.928882 3.397847 2.204966 13 H 2.135090 1.103444 2.174441 2.926512 3.254071 14 H 3.460419 2.173504 1.096455 2.161022 3.343594 6 7 8 9 10 6 C 0.000000 7 H 2.117498 0.000000 8 H 3.343604 2.481646 0.000000 9 H 3.254156 3.764906 2.420113 0.000000 10 H 3.441249 5.026058 4.366290 2.742593 0.000000 11 H 2.204961 4.305310 4.951845 3.943058 2.456227 12 H 1.087762 2.456238 4.248588 4.222513 4.305314 13 H 2.988224 2.742576 1.756575 3.067582 3.764848 14 H 3.868055 4.366284 2.577787 1.756590 2.481652 11 12 13 14 11 H 0.000000 12 H 2.514237 0.000000 13 H 4.222419 3.943000 0.000000 14 H 4.248572 4.951853 2.420061 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114224 -1.425141 -0.063998 2 6 0 -1.194790 -0.732034 0.240347 3 6 0 -1.195403 0.731078 -0.240352 4 6 0 0.113063 1.425229 0.063992 5 6 0 1.259722 0.726795 0.104352 6 6 0 1.260317 -0.725784 -0.104354 7 1 0 0.116790 -2.506081 -0.186140 8 1 0 -2.036605 -1.272803 -0.208127 9 1 0 -1.361121 0.761939 -1.330842 10 1 0 0.114768 2.506170 0.186138 11 1 0 2.210208 1.227728 0.274261 12 1 0 2.211211 -1.225946 -0.274255 13 1 0 -1.360425 -0.763007 1.330848 14 1 0 -2.037629 1.271141 0.208203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0536346 5.0419421 2.6741248 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5603578372 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000804 -0.000003 -0.000348 Ang= 0.10 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911154 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000029322 0.000006886 0.000143922 2 6 0.000129825 0.000034147 0.000262752 3 6 0.000029194 -0.000130337 -0.000269765 4 6 -0.000021556 0.000022448 -0.000140658 5 6 -0.000181661 -0.000142586 -0.000017898 6 6 0.000031999 0.000230176 0.000018255 7 1 -0.000004638 -0.000059813 -0.000050131 8 1 -0.000052842 0.000020842 -0.000031995 9 1 -0.000002626 -0.000101525 0.000097507 10 1 0.000049804 0.000034001 0.000050256 11 1 0.000014098 0.000016147 0.000037184 12 1 -0.000006549 -0.000019806 -0.000037327 13 1 0.000087830 0.000053756 -0.000097011 14 1 -0.000043556 0.000035664 0.000034909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269765 RMS 0.000096665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202062 RMS 0.000050692 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -2.61D-05 DEPred=-2.52D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 1.2000D+00 2.9314D-01 Trust test= 1.03D+00 RLast= 9.77D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00636 0.01267 0.01709 0.01820 Eigenvalues --- 0.02341 0.02459 0.02946 0.03367 0.05201 Eigenvalues --- 0.05536 0.09309 0.10339 0.10595 0.11117 Eigenvalues --- 0.11316 0.11963 0.12581 0.12866 0.18725 Eigenvalues --- 0.19004 0.21195 0.32325 0.33175 0.33478 Eigenvalues --- 0.33648 0.33797 0.36408 0.37864 0.38443 Eigenvalues --- 0.38485 0.40881 0.43216 0.48746 0.52093 Eigenvalues --- 0.53887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.89756845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03406 -0.03406 Iteration 1 RMS(Cart)= 0.00067814 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85751 0.00009 0.00006 0.00012 0.00017 2.85769 R2 2.53833 0.00010 0.00006 0.00018 0.00024 2.53857 R3 2.05569 0.00005 -0.00002 0.00013 0.00012 2.05580 R4 2.91028 -0.00020 -0.00004 -0.00034 -0.00038 2.90990 R5 2.07200 -0.00005 -0.00002 -0.00012 -0.00014 2.07186 R6 2.08521 0.00010 -0.00001 0.00031 0.00030 2.08550 R7 2.85752 0.00009 0.00006 0.00010 0.00016 2.85768 R8 2.08520 0.00010 -0.00002 0.00032 0.00031 2.08551 R9 2.07200 -0.00005 -0.00002 -0.00012 -0.00014 2.07186 R10 2.53834 0.00009 0.00006 0.00017 0.00023 2.53856 R11 2.05569 0.00005 -0.00002 0.00013 0.00012 2.05580 R12 2.77317 -0.00014 -0.00007 -0.00029 -0.00036 2.77280 R13 2.05557 0.00000 -0.00001 0.00000 0.00000 2.05557 R14 2.05557 0.00000 -0.00001 0.00000 0.00000 2.05557 A1 2.10137 0.00000 -0.00006 0.00010 0.00004 2.10141 A2 2.07157 -0.00003 0.00006 -0.00037 -0.00031 2.07126 A3 2.10828 0.00003 -0.00001 0.00018 0.00017 2.10845 A4 1.95302 0.00001 -0.00014 0.00036 0.00023 1.95325 A5 1.93504 -0.00002 0.00007 -0.00006 0.00001 1.93505 A6 1.89229 0.00005 -0.00011 0.00010 -0.00001 1.89229 A7 1.91833 0.00004 0.00004 0.00057 0.00061 1.91894 A8 1.91248 -0.00008 -0.00012 -0.00069 -0.00081 1.91167 A9 1.84952 0.00001 0.00027 -0.00035 -0.00007 1.84945 A10 1.95298 0.00001 -0.00014 0.00045 0.00031 1.95329 A11 1.91251 -0.00008 -0.00012 -0.00073 -0.00086 1.91165 A12 1.91831 0.00003 0.00004 0.00062 0.00066 1.91897 A13 1.89233 0.00004 -0.00011 0.00003 -0.00008 1.89225 A14 1.93503 -0.00002 0.00007 -0.00003 0.00004 1.93507 A15 1.84955 0.00001 0.00028 -0.00040 -0.00013 1.84942 A16 2.10138 0.00000 -0.00006 0.00007 0.00001 2.10139 A17 2.07157 -0.00003 0.00006 -0.00037 -0.00031 2.07126 A18 2.10827 0.00003 -0.00001 0.00020 0.00020 2.10846 A19 2.10686 -0.00001 -0.00002 0.00012 0.00010 2.10696 A20 2.10734 -0.00001 0.00000 -0.00026 -0.00025 2.10709 A21 2.06883 0.00002 0.00002 0.00012 0.00014 2.06897 A22 2.10685 -0.00001 -0.00002 0.00015 0.00013 2.10697 A23 2.10734 -0.00001 0.00000 -0.00027 -0.00026 2.10708 A24 2.06883 0.00002 0.00002 0.00011 0.00012 2.06896 D1 0.52520 0.00000 0.00048 -0.00104 -0.00056 0.52464 D2 2.67370 0.00004 0.00049 -0.00009 0.00040 2.67411 D3 -1.58606 0.00007 0.00080 -0.00048 0.00031 -1.58574 D4 -2.68327 -0.00004 0.00035 -0.00257 -0.00222 -2.68549 D5 -0.53476 0.00000 0.00036 -0.00162 -0.00126 -0.53602 D6 1.48866 0.00003 0.00067 -0.00202 -0.00135 1.48731 D7 -0.03314 0.00001 -0.00008 -0.00043 -0.00051 -0.03365 D8 3.08874 -0.00001 -0.00019 -0.00113 -0.00132 3.08741 D9 -3.10643 0.00005 0.00005 0.00116 0.00120 -3.10523 D10 0.01544 0.00003 -0.00006 0.00046 0.00039 0.01583 D11 -0.73738 0.00002 -0.00064 0.00170 0.00106 -0.73632 D12 1.36216 0.00003 -0.00095 0.00153 0.00058 1.36275 D13 -2.89526 0.00001 -0.00066 0.00098 0.00031 -2.89494 D14 -2.89532 0.00001 -0.00067 0.00111 0.00045 -2.89487 D15 -0.79577 0.00002 -0.00098 0.00095 -0.00003 -0.79581 D16 1.22999 0.00000 -0.00069 0.00039 -0.00030 1.22969 D17 1.36213 0.00003 -0.00095 0.00160 0.00065 1.36278 D18 -2.82151 0.00004 -0.00126 0.00144 0.00017 -2.82134 D19 -0.79575 0.00002 -0.00097 0.00088 -0.00009 -0.79584 D20 0.52518 0.00000 0.00048 -0.00099 -0.00052 0.52466 D21 -2.68328 -0.00004 0.00035 -0.00254 -0.00219 -2.68547 D22 -1.58610 0.00007 0.00079 -0.00038 0.00041 -1.58569 D23 1.48862 0.00003 0.00067 -0.00193 -0.00126 1.48736 D24 2.67362 0.00004 0.00049 0.00010 0.00059 2.67421 D25 -0.53484 0.00000 0.00036 -0.00144 -0.00109 -0.53593 D26 -0.03313 0.00002 -0.00008 -0.00045 -0.00053 -0.03366 D27 3.08875 -0.00001 -0.00019 -0.00115 -0.00134 3.08741 D28 -3.10644 0.00005 0.00005 0.00115 0.00120 -3.10524 D29 0.01544 0.00003 -0.00006 0.00046 0.00039 0.01584 D30 -0.24192 0.00001 -0.00014 0.00132 0.00119 -0.24073 D31 2.91897 0.00003 -0.00003 0.00201 0.00198 2.92095 D32 2.91896 0.00003 -0.00003 0.00200 0.00198 2.92094 D33 -0.20334 0.00006 0.00008 0.00269 0.00277 -0.20056 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002652 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-6.057391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156755 0.375213 0.094378 2 6 0 0.320379 0.315403 -0.223922 3 6 0 1.056873 1.591386 0.223954 4 6 0 0.266923 2.840650 -0.095624 5 6 0 -1.075791 2.808018 -0.120949 6 6 0 -1.799755 1.554434 0.118599 7 1 0 -1.697886 -0.557488 0.238399 8 1 0 0.783810 -0.565094 0.236518 9 1 0 1.227168 1.555784 1.313757 10 1 0 0.804326 3.775503 -0.239647 11 1 0 -1.650472 3.713929 -0.300644 12 1 0 -2.871785 1.599355 0.297372 13 1 0 0.437305 0.185130 -1.313551 14 1 0 2.051553 1.629978 -0.235579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512222 0.000000 3 C 2.529035 1.539854 0.000000 4 C 2.853304 2.529069 1.512220 0.000000 5 C 2.443658 2.858850 2.479397 1.343350 0.000000 6 C 1.343353 2.479412 2.858809 2.443646 1.467304 7 H 1.087885 2.247014 3.493789 3.939465 3.441331 8 H 2.161059 1.096380 2.173736 3.460720 3.868305 9 H 2.926385 2.173769 1.103603 2.135253 2.988327 10 H 3.939465 3.493815 2.247014 1.087885 2.117772 11 H 3.398062 3.929391 3.479958 2.116850 1.087760 12 H 2.116850 3.479969 3.929351 3.398051 2.204870 13 H 2.135280 1.103601 2.173785 2.926459 3.254427 14 H 3.460715 2.173754 1.096380 2.161068 3.343830 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343817 2.481709 0.000000 9 H 3.254331 3.765403 2.419739 0.000000 10 H 3.441326 5.026370 4.366684 2.742082 0.000000 11 H 2.204874 4.305556 4.952202 3.942676 2.456327 12 H 1.087761 2.456315 4.248754 4.223311 4.305554 13 H 2.988391 2.742092 1.756593 3.066810 3.765468 14 H 3.868297 4.366687 2.578447 1.756576 2.481707 11 12 13 14 11 H 0.000000 12 H 2.514090 0.000000 13 H 4.223412 3.942737 0.000000 14 H 4.248773 4.952194 2.419795 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112991 -1.425255 -0.064265 2 6 0 -1.195628 -0.731072 0.239780 3 6 0 -1.194903 0.732204 -0.239775 4 6 0 0.114367 1.425152 0.064275 5 6 0 1.260518 0.725625 0.104131 6 6 0 1.259813 -0.726823 -0.104132 7 1 0 0.114632 -2.506419 -0.184991 8 1 0 -2.037729 -1.271245 -0.208693 9 1 0 -1.360697 0.763086 -1.330416 10 1 0 0.117030 2.506314 0.185001 11 1 0 2.211514 1.226075 0.272597 12 1 0 2.210327 -1.228188 -0.272600 13 1 0 -1.361512 -0.761820 1.330409 14 1 0 -2.036516 1.273209 0.208609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538607 5.0413858 2.6737082 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5542692431 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000004 0.000442 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911810 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023322 0.000068658 0.000042000 2 6 0.000061278 0.000056682 -0.000009778 3 6 -0.000011630 -0.000079450 0.000016862 4 6 -0.000069307 -0.000016683 -0.000044795 5 6 -0.000001137 -0.000032917 0.000005629 6 6 0.000028102 0.000015528 -0.000006528 7 1 0.000005613 -0.000004588 -0.000012385 8 1 -0.000006784 0.000017208 0.000008146 9 1 0.000010729 -0.000017069 0.000025327 10 1 0.000006703 -0.000002568 0.000012262 11 1 0.000000053 0.000000678 0.000004287 12 1 -0.000000232 -0.000000926 -0.000003968 13 1 0.000019225 -0.000001652 -0.000025665 14 1 -0.000019291 -0.000002900 -0.000011394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079450 RMS 0.000028258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102947 RMS 0.000018998 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -6.56D-07 DEPred=-6.06D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.88D-03 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00637 0.01240 0.01713 0.01820 Eigenvalues --- 0.02343 0.02461 0.02947 0.03527 0.05273 Eigenvalues --- 0.05536 0.09160 0.10340 0.10595 0.11109 Eigenvalues --- 0.11482 0.11963 0.12532 0.12581 0.19003 Eigenvalues --- 0.19171 0.21202 0.31928 0.33175 0.33386 Eigenvalues --- 0.33648 0.33796 0.36408 0.37181 0.38443 Eigenvalues --- 0.38472 0.40885 0.42308 0.48747 0.49761 Eigenvalues --- 0.54806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.76151065D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06166 -0.05854 -0.00311 Iteration 1 RMS(Cart)= 0.00014229 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85769 0.00002 0.00002 0.00005 0.00007 2.85776 R2 2.53857 -0.00003 0.00002 -0.00009 -0.00007 2.53850 R3 2.05580 0.00000 0.00001 0.00002 0.00002 2.05583 R4 2.90990 -0.00010 -0.00003 -0.00016 -0.00019 2.90971 R5 2.07186 -0.00001 -0.00001 -0.00003 -0.00004 2.07181 R6 2.08550 0.00003 0.00002 0.00005 0.00007 2.08557 R7 2.85768 0.00002 0.00001 0.00006 0.00008 2.85776 R8 2.08551 0.00003 0.00002 0.00004 0.00006 2.08557 R9 2.07186 -0.00001 -0.00001 -0.00003 -0.00004 2.07181 R10 2.53856 -0.00003 0.00002 -0.00008 -0.00006 2.53850 R11 2.05580 0.00000 0.00001 0.00002 0.00002 2.05583 R12 2.77280 -0.00006 -0.00003 -0.00014 -0.00017 2.77263 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10141 0.00002 0.00000 0.00012 0.00012 2.10152 A2 2.07126 -0.00002 -0.00001 -0.00015 -0.00017 2.07109 A3 2.10845 0.00000 0.00001 0.00002 0.00003 2.10848 A4 1.95325 -0.00001 0.00000 -0.00008 -0.00008 1.95317 A5 1.93505 0.00001 0.00001 -0.00014 -0.00013 1.93492 A6 1.89229 0.00001 -0.00001 0.00013 0.00012 1.89241 A7 1.91894 -0.00001 0.00004 -0.00013 -0.00009 1.91886 A8 1.91167 0.00001 -0.00006 0.00010 0.00004 1.91171 A9 1.84945 0.00000 0.00002 0.00013 0.00015 1.84961 A10 1.95329 -0.00002 0.00001 -0.00017 -0.00016 1.95313 A11 1.91165 0.00001 -0.00006 0.00015 0.00009 1.91174 A12 1.91897 -0.00001 0.00004 -0.00018 -0.00014 1.91883 A13 1.89225 0.00001 -0.00001 0.00021 0.00020 1.89245 A14 1.93507 0.00001 0.00001 -0.00017 -0.00016 1.93490 A15 1.84942 0.00000 0.00002 0.00019 0.00021 1.84964 A16 2.10139 0.00002 0.00000 0.00015 0.00015 2.10154 A17 2.07126 -0.00002 -0.00001 -0.00016 -0.00018 2.07109 A18 2.10846 0.00000 0.00001 -0.00001 0.00000 2.10847 A19 2.10696 -0.00001 0.00000 -0.00006 -0.00006 2.10690 A20 2.10709 0.00001 -0.00002 0.00000 -0.00001 2.10707 A21 2.06897 0.00001 0.00001 0.00006 0.00007 2.06903 A22 2.10697 -0.00001 0.00001 -0.00009 -0.00008 2.10689 A23 2.10708 0.00001 -0.00002 0.00002 0.00000 2.10708 A24 2.06896 0.00001 0.00001 0.00007 0.00008 2.06904 D1 0.52464 0.00002 0.00001 0.00022 0.00022 0.52486 D2 2.67411 0.00000 0.00007 -0.00011 -0.00004 2.67407 D3 -1.58574 0.00001 0.00009 0.00005 0.00015 -1.58560 D4 -2.68549 0.00001 -0.00010 -0.00010 -0.00020 -2.68570 D5 -0.53602 -0.00001 -0.00004 -0.00042 -0.00047 -0.53649 D6 1.48731 0.00000 -0.00002 -0.00026 -0.00028 1.48703 D7 -0.03365 0.00000 -0.00004 -0.00010 -0.00014 -0.03379 D8 3.08741 0.00000 -0.00010 -0.00013 -0.00023 3.08718 D9 -3.10523 0.00001 0.00008 0.00023 0.00031 -3.10493 D10 0.01583 0.00001 0.00002 0.00020 0.00021 0.01605 D11 -0.73632 -0.00001 0.00001 -0.00013 -0.00012 -0.73645 D12 1.36275 0.00000 -0.00005 0.00013 0.00008 1.36282 D13 -2.89494 0.00000 -0.00004 0.00034 0.00030 -2.89464 D14 -2.89487 0.00000 -0.00003 0.00020 0.00016 -2.89471 D15 -0.79581 0.00001 -0.00009 0.00045 0.00036 -0.79544 D16 1.22969 0.00001 -0.00008 0.00067 0.00059 1.23028 D17 1.36278 0.00000 -0.00005 0.00005 0.00000 1.36279 D18 -2.82134 0.00001 -0.00010 0.00031 0.00020 -2.82113 D19 -0.79584 0.00001 -0.00009 0.00053 0.00043 -0.79541 D20 0.52466 0.00002 0.00001 0.00016 0.00017 0.52484 D21 -2.68547 0.00001 -0.00010 -0.00013 -0.00024 -2.68571 D22 -1.58569 0.00001 0.00010 -0.00006 0.00004 -1.58565 D23 1.48736 0.00000 -0.00002 -0.00036 -0.00037 1.48699 D24 2.67421 0.00000 0.00008 -0.00032 -0.00024 2.67396 D25 -0.53593 -0.00001 -0.00003 -0.00062 -0.00065 -0.53658 D26 -0.03366 0.00000 -0.00004 -0.00007 -0.00011 -0.03378 D27 3.08741 0.00000 -0.00010 -0.00012 -0.00022 3.08719 D28 -3.10524 0.00001 0.00008 0.00024 0.00031 -3.10492 D29 0.01584 0.00001 0.00002 0.00019 0.00021 0.01604 D30 -0.24073 0.00000 0.00006 0.00004 0.00010 -0.24063 D31 2.92095 0.00000 0.00012 0.00007 0.00019 2.92114 D32 2.92094 0.00000 0.00012 0.00009 0.00021 2.92115 D33 -0.20056 0.00001 0.00018 0.00012 0.00030 -0.20027 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.911921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3434 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5399 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4673 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4018 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6743 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8054 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9129 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8702 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.42 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9474 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5309 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9658 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9153 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5295 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9489 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4179 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8711 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9642 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4009 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6745 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.806 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7198 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7271 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.543 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7205 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7268 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0594 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2149 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8564 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8674 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7119 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2168 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.928 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8958 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9167 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9071 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1881 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0796 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.868 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.864 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5963 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4562 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0816 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6507 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5982 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0609 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8664 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8532 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2195 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2207 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7065 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9288 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8956 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.917 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9073 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7929 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.358 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3576 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156755 0.375213 0.094378 2 6 0 0.320379 0.315403 -0.223922 3 6 0 1.056873 1.591386 0.223954 4 6 0 0.266923 2.840650 -0.095624 5 6 0 -1.075791 2.808018 -0.120949 6 6 0 -1.799755 1.554434 0.118599 7 1 0 -1.697886 -0.557488 0.238399 8 1 0 0.783810 -0.565094 0.236518 9 1 0 1.227168 1.555784 1.313757 10 1 0 0.804326 3.775503 -0.239647 11 1 0 -1.650472 3.713929 -0.300644 12 1 0 -2.871785 1.599355 0.297372 13 1 0 0.437305 0.185130 -1.313551 14 1 0 2.051553 1.629978 -0.235579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512222 0.000000 3 C 2.529035 1.539854 0.000000 4 C 2.853304 2.529069 1.512220 0.000000 5 C 2.443658 2.858850 2.479397 1.343350 0.000000 6 C 1.343353 2.479412 2.858809 2.443646 1.467304 7 H 1.087885 2.247014 3.493789 3.939465 3.441331 8 H 2.161059 1.096380 2.173736 3.460720 3.868305 9 H 2.926385 2.173769 1.103603 2.135253 2.988327 10 H 3.939465 3.493815 2.247014 1.087885 2.117772 11 H 3.398062 3.929391 3.479958 2.116850 1.087760 12 H 2.116850 3.479969 3.929351 3.398051 2.204870 13 H 2.135280 1.103601 2.173785 2.926459 3.254427 14 H 3.460715 2.173754 1.096380 2.161068 3.343830 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343817 2.481709 0.000000 9 H 3.254331 3.765403 2.419739 0.000000 10 H 3.441326 5.026370 4.366684 2.742082 0.000000 11 H 2.204874 4.305556 4.952202 3.942676 2.456327 12 H 1.087761 2.456315 4.248754 4.223311 4.305554 13 H 2.988391 2.742092 1.756593 3.066810 3.765468 14 H 3.868297 4.366687 2.578447 1.756576 2.481707 11 12 13 14 11 H 0.000000 12 H 2.514090 0.000000 13 H 4.223412 3.942737 0.000000 14 H 4.248773 4.952194 2.419795 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112991 -1.425255 -0.064265 2 6 0 -1.195628 -0.731072 0.239780 3 6 0 -1.194903 0.732204 -0.239775 4 6 0 0.114367 1.425152 0.064275 5 6 0 1.260518 0.725625 0.104131 6 6 0 1.259813 -0.726823 -0.104132 7 1 0 0.114632 -2.506419 -0.184991 8 1 0 -2.037729 -1.271245 -0.208693 9 1 0 -1.360697 0.763086 -1.330416 10 1 0 0.117030 2.506314 0.185001 11 1 0 2.211514 1.226075 0.272597 12 1 0 2.210327 -1.228188 -0.272600 13 1 0 -1.361512 -0.761820 1.330409 14 1 0 -2.036516 1.273209 0.208609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538607 5.0413858 2.6737082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18473 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83029 -0.73478 -0.73435 -0.61259 Alpha occ. eigenvalues -- -0.58238 -0.50039 -0.48284 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40958 -0.38580 -0.36472 -0.32814 -0.31321 Alpha occ. eigenvalues -- -0.29943 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16856 0.17386 0.19451 0.21213 Alpha virt. eigenvalues -- 0.23451 0.25637 0.26987 0.34213 0.40891 Alpha virt. eigenvalues -- 0.48240 0.48784 0.53094 0.55215 0.58238 Alpha virt. eigenvalues -- 0.58617 0.60156 0.60878 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72451 0.73460 0.76572 Alpha virt. eigenvalues -- 0.83398 0.85024 0.85170 0.86529 0.87669 Alpha virt. eigenvalues -- 0.90950 0.91250 0.94334 0.95275 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08626 1.16667 1.25079 Alpha virt. eigenvalues -- 1.34537 1.38595 1.41096 1.50859 1.51743 Alpha virt. eigenvalues -- 1.57879 1.59841 1.70373 1.72750 1.85294 Alpha virt. eigenvalues -- 1.86095 1.90198 1.93362 1.94350 2.00716 Alpha virt. eigenvalues -- 2.03649 2.05494 2.18133 2.18769 2.22655 Alpha virt. eigenvalues -- 2.23822 2.32798 2.38330 2.38941 2.52031 Alpha virt. eigenvalues -- 2.53025 2.55992 2.60911 2.67925 2.69181 Alpha virt. eigenvalues -- 2.74442 2.94596 3.17486 4.09915 4.16100 Alpha virt. eigenvalues -- 4.17202 4.37322 4.38662 4.60243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18129 -10.18128 -10.17875 1 1 C 1S 0.02272 -0.02470 0.71754 -0.66808 -0.11415 2 2S 0.00084 -0.00112 0.03569 -0.03324 -0.00615 3 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 4 2PY -0.00013 -0.00001 0.00012 -0.00010 -0.00021 5 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 6 3S 0.00314 -0.00423 -0.01088 0.01033 0.00524 7 3PX -0.00192 0.00160 -0.00001 -0.00002 0.00117 8 3PY 0.00131 -0.00170 -0.00193 0.00155 0.00154 9 3PZ 0.00036 -0.00042 -0.00039 0.00024 0.00013 10 4XX -0.00050 0.00047 -0.00662 0.00623 0.00087 11 4YY -0.00030 0.00034 -0.00670 0.00623 0.00094 12 4ZZ -0.00041 0.00031 -0.00689 0.00640 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.70324 -0.70034 -0.02366 0.02403 0.00257 17 2S 0.03538 -0.03564 -0.00141 0.00119 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00009 -0.00006 19 2PY -0.00001 -0.00005 -0.00005 -0.00013 0.00001 20 2PZ 0.00004 0.00003 0.00001 -0.00012 -0.00002 21 3S -0.01094 0.01834 0.00291 -0.00292 -0.00067 22 3PX -0.00104 0.00116 0.00168 -0.00110 -0.00021 23 3PY 0.00111 0.00207 -0.00006 0.00056 0.00004 24 3PZ -0.00020 -0.00101 0.00012 0.00065 0.00015 25 4XX -0.00644 0.00620 -0.00002 -0.00001 0.00004 26 4YY -0.00662 0.00606 0.00003 -0.00005 0.00001 27 4ZZ -0.00636 0.00615 0.00013 -0.00020 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00009 -0.00004 29 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 30 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 31 3 C 1S 0.70023 0.70334 -0.02183 -0.02571 0.00256 32 2S 0.03523 0.03580 -0.00132 -0.00129 0.00008 33 2PX 0.00008 0.00004 -0.00019 -0.00011 -0.00006 34 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 35 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 36 3S -0.01087 -0.01839 0.00269 0.00313 -0.00066 37 3PX -0.00104 -0.00116 0.00159 0.00122 -0.00021 38 3PY -0.00112 0.00207 0.00001 0.00056 -0.00004 39 3PZ 0.00021 -0.00101 -0.00017 0.00064 -0.00015 40 4XX -0.00641 -0.00623 -0.00002 0.00001 0.00004 41 4YY -0.00660 -0.00609 0.00003 0.00005 0.00001 42 4ZZ -0.00633 -0.00617 0.00012 0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00013 -0.00010 0.00004 44 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 45 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 46 4 C 1S 0.02262 0.02480 0.66619 0.71929 -0.11382 47 2S 0.00083 0.00113 0.03314 0.03579 -0.00613 48 2PX 0.00013 0.00007 -0.00007 -0.00011 -0.00020 49 2PY 0.00013 -0.00001 -0.00011 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0.10117 91 7 H 1S 0.14782 0.19991 -0.17528 -0.03478 -0.22477 92 2S -0.24625 -0.01994 0.08338 -0.02747 -0.03533 93 8 H 1S -0.10336 -0.08782 0.07736 -0.01831 0.04312 94 2S -0.03953 0.02029 0.02451 0.00973 -0.14323 95 9 H 1S 0.06625 -0.01489 0.01277 0.03115 0.01736 96 2S -0.02650 0.05393 0.02059 0.00313 0.02259 97 10 H 1S -0.14762 0.20003 -0.17530 0.03476 0.22478 98 2S 0.24622 -0.02014 0.08341 0.02747 0.03534 99 11 H 1S 0.07211 -0.08639 0.15646 0.02814 -0.29321 100 2S -0.27447 -0.03572 -0.10996 -0.01451 -0.08910 101 12 H 1S -0.07221 -0.08633 0.15646 -0.02813 0.29321 102 2S 0.27446 -0.03595 -0.10993 0.01451 0.08910 103 13 H 1S -0.06626 -0.01484 0.01275 -0.03115 -0.01736 104 2S 0.02654 0.05392 0.02060 -0.00313 -0.02257 105 14 H 1S 0.10326 -0.08792 0.07738 0.01832 -0.04314 106 2S 0.03954 0.02026 0.02451 -0.00973 0.14322 101 102 103 104 105 V V V V V Eigenvalues -- 4.09915 4.16100 4.17202 4.37322 4.38662 1 1 C 1S -0.15429 0.29762 -0.15018 -0.26763 -0.04990 2 2S 1.08312 -1.85270 0.85722 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1.43533 63 2PX -0.00405 -0.10338 -0.15542 -0.14671 0.11661 64 2PY -0.04552 0.14531 0.06804 0.10175 0.06237 65 2PZ -0.00595 0.00226 -0.00575 -0.00665 0.03068 66 3S 0.62351 0.40948 -0.88290 -0.77946 1.70147 67 3PX 0.03378 -0.00577 0.25706 0.25112 -0.31466 68 3PY 0.02295 -0.16182 -0.04609 -0.03390 -0.16235 69 3PZ 0.00462 -0.00348 0.04072 0.03640 -0.05836 70 4XX -1.12472 -0.42557 0.75070 0.44630 -1.00264 71 4YY -0.99198 -0.60418 0.59825 0.35789 -1.16252 72 4ZZ -1.07993 -0.55314 0.67272 0.29694 -0.90415 73 4XY -0.00397 -0.05648 -0.08107 -0.12159 0.10925 74 4XZ -0.00988 -0.00128 0.00350 0.01645 0.01256 75 4YZ 0.02031 -0.02238 -0.02344 -0.01157 -0.02994 76 6 C 1S -0.27956 0.13921 0.17582 0.08572 0.24330 77 2S 1.84309 -0.90995 -0.92947 -0.44139 -1.43527 78 2PX -0.00401 0.10348 -0.15550 -0.14683 -0.11652 79 2PY 0.04552 0.14520 -0.06792 -0.10159 0.06250 80 2PZ 0.00595 0.00226 0.00575 0.00666 0.03068 81 3S 0.62350 -0.40964 -0.88284 -0.77976 -1.70132 82 3PX 0.03376 0.00567 0.25714 0.25120 0.31444 83 3PY -0.02298 -0.16182 0.04587 0.03363 -0.16265 84 3PZ -0.00462 -0.00349 -0.04073 -0.03642 -0.05836 85 4XX -1.12471 0.42561 0.75073 0.44670 1.00275 86 4YY -0.99199 0.60438 0.59797 0.35792 1.16228 87 4ZZ -1.07993 0.55326 0.67260 0.29711 0.90411 88 4XY 0.00412 -0.05626 0.08091 0.12152 0.10941 89 4XZ 0.00990 -0.00126 -0.00353 -0.01645 0.01259 90 4YZ 0.02030 0.02238 -0.02344 -0.01155 0.02993 91 7 H 1S 0.07923 -0.12058 0.07724 0.08244 0.02681 92 2S -0.12300 0.22118 -0.09177 -0.12092 -0.00691 93 8 H 1S 0.02294 -0.02420 0.08234 -0.04593 0.02848 94 2S -0.15976 0.08196 -0.26720 0.14752 -0.26729 95 9 H 1S 0.06571 0.01930 0.09779 0.00327 -0.02177 96 2S -0.10012 -0.17795 -0.32748 0.21297 0.29346 97 10 H 1S 0.07923 0.12060 0.07721 0.08244 -0.02683 98 2S -0.12299 -0.22121 -0.09172 -0.12093 0.00694 99 11 H 1S 0.12888 0.05294 -0.06421 -0.03157 0.06772 100 2S -0.24044 -0.07159 0.06765 0.04237 -0.14233 101 12 H 1S 0.12888 -0.05295 -0.06420 -0.03158 -0.06772 102 2S -0.24045 0.07159 0.06763 0.04240 0.14233 103 13 H 1S 0.06571 -0.01928 0.09780 0.00327 0.02177 104 2S -0.10012 0.17786 -0.32751 0.21292 -0.29349 105 14 H 1S 0.02294 0.02422 0.08234 -0.04595 -0.02847 106 2S -0.15976 -0.08201 -0.26717 0.14757 0.26725 106 V Eigenvalues -- 4.60243 1 1 C 1S -0.16091 2 2S 0.92102 3 2PX -0.09241 4 2PY -0.11558 5 2PZ -0.00895 6 3S 1.89262 7 3PX -0.06197 8 3PY 0.49270 9 3PZ 0.07182 10 4XX -0.91526 11 4YY -0.65583 12 4ZZ -0.57213 13 4XY -0.01860 14 4XZ 0.06600 15 4YZ 0.00211 16 2 C 1S 0.24731 17 2S -1.28113 18 2PX 0.05884 19 2PY 0.01878 20 2PZ -0.04628 21 3S -2.45941 22 3PX -0.23239 23 3PY -0.19079 24 3PZ 0.16285 25 4XX 0.99252 26 4YY 1.08145 27 4ZZ 0.87861 28 4XY -0.08128 29 4XZ -0.01535 30 4YZ -0.03339 31 3 C 1S -0.24731 32 2S 1.28114 33 2PX -0.05883 34 2PY 0.01884 35 2PZ -0.04628 36 3S 2.45941 37 3PX 0.23220 38 3PY -0.19101 39 3PZ 0.16281 40 4XX -0.99267 41 4YY -1.08133 42 4ZZ -0.87862 43 4XY -0.08138 44 4XZ -0.01531 45 4YZ 0.03340 46 4 C 1S 0.16090 47 2S -0.92099 48 2PX 0.09230 49 2PY 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0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00007 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00301 0.00030 0.00006 102 2S -0.00166 -0.00070 0.00069 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15728 93 8 H 1S -0.00001 -0.00064 0.21524 94 2S -0.00067 -0.00284 0.11366 0.15702 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 104 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 106 2S 0.00000 -0.00014 -0.00005 0.00003 -0.00741 96 97 98 99 100 96 2S 0.16547 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11351 0.15728 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21740 100 2S -0.00017 -0.00103 -0.00583 0.11592 0.16575 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21740 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16547 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21524 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74280 4 2PY 0.73831 5 2PZ 0.56638 6 3S 0.53290 7 3PX 0.18347 8 3PY 0.23505 9 3PZ 0.41584 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70626 19 2PY 0.69355 20 2PZ 0.71191 21 3S 0.59797 22 3PX 0.30107 23 3PY 0.25609 24 3PZ 0.33246 25 4XX 0.00164 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69357 35 2PZ 0.71191 36 3S 0.59797 37 3PX 0.30102 38 3PY 0.25613 39 3PZ 0.33247 40 4XX 0.00163 41 4YY -0.00284 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70787 48 2PX 0.74275 49 2PY 0.73836 50 2PZ 0.56638 51 3S 0.53289 52 3PX 0.18345 53 3PY 0.23507 54 3PZ 0.41584 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75976 64 2PY 0.73303 65 2PZ 0.57773 66 3S 0.50235 67 3PX 0.20191 68 3PY 0.20060 69 3PZ 0.43062 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75979 79 2PY 0.73300 80 2PZ 0.57773 81 3S 0.50235 82 3PX 0.20185 83 3PY 0.20066 84 3PZ 0.43062 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01196 89 4XZ 0.00384 90 4YZ 0.00533 91 7 H 1S 0.53225 92 2S 0.34173 93 8 H 1S 0.53049 94 2S 0.32998 95 9 H 1S 0.52576 96 2S 0.32472 97 10 H 1S 0.53225 98 2S 0.34173 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52576 104 2S 0.32472 105 14 H 1S 0.53049 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934186 0.371960 -0.028032 -0.039823 -0.032209 0.665113 2 C 0.371960 5.031060 0.372922 -0.028030 -0.027368 -0.035436 3 C -0.028032 0.372922 5.031065 0.371964 -0.035436 -0.027369 4 C -0.039823 -0.028030 0.371964 4.934180 0.665113 -0.032211 5 C -0.032209 -0.027368 -0.035436 0.665113 4.826604 0.435948 6 C 0.665113 -0.035436 -0.027369 -0.032211 0.435948 4.826602 7 H 0.361438 -0.051526 0.003775 0.000277 0.005067 -0.035831 8 H -0.029599 0.364908 -0.032890 0.003794 0.000777 0.003141 9 H 0.001469 -0.036889 0.359876 -0.041280 -0.007373 0.003809 10 H 0.000277 0.003775 -0.051525 0.361438 -0.035832 0.005068 11 H 0.005826 -0.000093 0.006482 -0.050021 0.361581 -0.047877 12 H -0.050020 0.006482 -0.000093 0.005826 -0.047877 0.361581 13 H -0.041277 0.359875 -0.036888 0.001468 0.003808 -0.007371 14 H 0.003795 -0.032890 0.364906 -0.029598 0.003141 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029599 0.001469 0.000277 0.005826 -0.050020 2 C -0.051526 0.364908 -0.036889 0.003775 -0.000093 0.006482 3 C 0.003775 -0.032890 0.359876 -0.051525 0.006482 -0.000093 4 C 0.000277 0.003794 -0.041280 0.361438 -0.050021 0.005826 5 C 0.005067 0.000777 -0.007373 -0.035832 0.361581 -0.047877 6 C -0.035831 0.003141 0.003809 0.005068 -0.047877 0.361581 7 H 0.600680 -0.004159 0.000035 0.000013 -0.000167 -0.008025 8 H -0.004159 0.599582 -0.006977 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006977 0.606497 0.002544 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002544 0.600679 -0.008025 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008025 0.614984 -0.005102 12 H -0.008025 -0.000148 0.000007 -0.000167 -0.005102 0.614985 13 H 0.002543 -0.037753 0.006696 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000078 -0.037755 -0.004160 -0.000148 0.000009 13 14 1 C -0.041277 0.003795 2 C 0.359875 -0.032890 3 C -0.036888 0.364906 4 C 0.001468 -0.029598 5 C 0.003808 0.003141 6 C -0.007371 0.000777 7 H 0.002543 -0.000140 8 H -0.037753 -0.000078 9 H 0.006696 -0.037755 10 H 0.000035 -0.004160 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606491 -0.006976 14 H -0.006976 0.599584 Mulliken charges: 1 1 C -0.123103 2 C -0.298750 3 C -0.298757 4 C -0.123099 5 C -0.115944 6 C -0.115943 7 H 0.126020 8 H 0.139535 9 H 0.149521 10 H 0.126021 11 H 0.122723 12 H 0.122722 13 H 0.149521 14 H 0.139533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002917 2 C -0.009694 3 C -0.009702 4 C 0.002922 5 C 0.006778 6 C 0.006779 Electronic spatial extent (au): = 508.2765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0002 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2391 YY= -34.5678 ZZ= -38.5582 XY= -0.0001 XZ= 0.0002 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5493 YY= 1.2206 ZZ= -2.7698 XY= -0.0001 XZ= 0.0002 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8032 YYY= 0.0005 ZZZ= 0.0000 XYY= -0.2171 XXY= -0.0020 XXZ= 0.0006 XZZ= -2.6593 YZZ= 0.0012 YYZ= -0.0007 XYZ= 0.6676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8877 YYYY= -295.4944 ZZZZ= -60.8210 XXXY= -0.0015 XXXZ= 0.0045 YYYX= 0.0038 YYYZ= 4.1397 ZZZX= -0.0010 ZZZY= -1.8239 XXYY= -102.1087 XXZZ= -65.2242 YYZZ= -67.0506 XXYZ= 2.9995 YYXZ= -0.0008 ZZXY= -0.0011 N-N= 2.185542692431D+02 E-N=-9.768976605630D+02 KE= 2.310698726822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184932 15.882065 2 O -10.184729 15.887382 3 O -10.181288 15.879028 4 O -10.181284 15.879188 5 O -10.178747 15.878829 6 O -10.178431 15.886179 7 O -0.830291 1.419614 8 O -0.734784 1.480423 9 O -0.734350 1.570641 10 O -0.612588 1.422453 11 O -0.582378 1.404125 12 O -0.500390 0.933234 13 O -0.482841 1.204934 14 O -0.437426 1.017367 15 O -0.414268 1.375205 16 O -0.409579 1.201181 17 O -0.385798 1.195886 18 O -0.364721 1.090276 19 O -0.328138 1.372598 20 O -0.313213 1.333348 21 O -0.299427 1.035128 22 O -0.205535 1.185854 23 V -0.017099 1.275053 24 V 0.087429 1.264846 25 V 0.097601 0.948818 26 V 0.139788 0.930390 27 V 0.141205 1.058589 28 V 0.153453 0.988463 29 V 0.168559 1.270543 30 V 0.173865 1.208862 31 V 0.194514 1.184338 32 V 0.212134 1.077895 33 V 0.234506 1.426580 34 V 0.256372 1.641476 35 V 0.269872 1.467157 36 V 0.342130 1.413750 37 V 0.408914 1.817289 38 V 0.482396 1.628930 39 V 0.487845 1.517319 40 V 0.530943 1.952997 41 V 0.552151 1.763303 42 V 0.582375 1.939293 43 V 0.586168 2.105792 44 V 0.601564 2.225365 45 V 0.608778 2.045209 46 V 0.637398 2.141001 47 V 0.643049 2.561116 48 V 0.648354 1.998376 49 V 0.661962 2.268903 50 V 0.724510 2.229153 51 V 0.734602 2.176171 52 V 0.765718 2.541585 53 V 0.833985 2.578771 54 V 0.850242 2.671656 55 V 0.851695 2.756010 56 V 0.865287 2.638449 57 V 0.876685 2.647932 58 V 0.909500 2.725497 59 V 0.912505 2.524941 60 V 0.943345 2.608188 61 V 0.952748 2.654380 62 V 0.964995 2.506074 63 V 1.063318 2.192744 64 V 1.066507 2.231726 65 V 1.086261 2.134252 66 V 1.166673 2.259492 67 V 1.250789 2.325790 68 V 1.345366 2.443868 69 V 1.385954 2.442222 70 V 1.410956 2.481125 71 V 1.508587 2.637369 72 V 1.517426 2.712513 73 V 1.578791 2.733868 74 V 1.598409 2.740462 75 V 1.703733 2.741797 76 V 1.727498 3.076472 77 V 1.852941 3.098499 78 V 1.860955 3.120608 79 V 1.901982 3.181791 80 V 1.933618 3.448323 81 V 1.943499 3.337445 82 V 2.007163 3.402444 83 V 2.036493 3.319114 84 V 2.054936 3.426165 85 V 2.181328 3.483611 86 V 2.187695 3.599771 87 V 2.226553 3.577656 88 V 2.238223 3.487703 89 V 2.327983 3.649210 90 V 2.383299 3.764908 91 V 2.389406 3.743154 92 V 2.520313 3.898979 93 V 2.530254 4.099715 94 V 2.559921 3.895649 95 V 2.609105 4.084857 96 V 2.679245 4.301900 97 V 2.691809 4.551854 98 V 2.744422 4.443263 99 V 2.945959 4.824555 100 V 3.174859 4.902441 101 V 4.099145 10.157192 102 V 4.161002 10.201533 103 V 4.172015 10.226178 104 V 4.373221 10.217652 105 V 4.386616 10.231215 106 V 4.602432 10.324238 Total kinetic energy from orbitals= 2.310698726822D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|CP2215|23-Mar -2018|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,- 1.1567552215,0.3752125938,0.0943782259|C,0.3203785494,0.315403107,-0.2 239218355|C,1.05687285,1.5913860553,0.2239538634|C,0.2669234672,2.8406 500348,-0.0956238628|C,-1.0757914033,2.8080177482,-0.1209494565|C,-1.7 997553991,1.5544336287,0.1185987646|H,-1.6978859904,-0.5574875822,0.23 83987241|H,0.7838101494,-0.5650939226,0.2365182594|H,1.2271683342,1.55 57842198,1.3137574178|H,0.80432567,3.7755026504,-0.2396472073|H,-1.650 4721232,3.7139286318,-0.3006444436|H,-2.8717845134,1.5993546692,0.2973 717168|H,0.4373045056,0.1851304795,-1.3135511047|H,2.0515529051,1.6299 779464,-0.2355788615||Version=EM64W-G09RevD.01|State=1-A|HF=-233.41891 18|RMSD=4.098e-009|RMSF=2.826e-005|Dipole=0.1287181,-0.0743204,0.00007 98|Quadrupole=1.0873239,0.9577444,-2.0450683,-0.1119164,-0.1796396,-0. 3142352|PG=C01 [X(C6H8)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 6 minutes 22.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:50:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1567552215,0.3752125938,0.0943782259 C,0,0.3203785494,0.315403107,-0.2239218355 C,0,1.05687285,1.5913860553,0.2239538634 C,0,0.2669234672,2.8406500348,-0.0956238628 C,0,-1.0757914033,2.8080177482,-0.1209494565 C,0,-1.7997553991,1.5544336287,0.1185987646 H,0,-1.6978859904,-0.5574875822,0.2383987241 H,0,0.7838101494,-0.5650939226,0.2365182594 H,0,1.2271683342,1.5557842198,1.3137574178 H,0,0.80432567,3.7755026504,-0.2396472073 H,0,-1.6504721232,3.7139286318,-0.3006444436 H,0,-2.8717845134,1.5993546692,0.2973717168 H,0,0.4373045056,0.1851304795,-1.3135511047 H,0,2.0515529051,1.6299779464,-0.2355788615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3434 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5399 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3434 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4673 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4018 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6743 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8054 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9129 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8702 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.42 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9474 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5309 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9658 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9153 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5295 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9489 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4179 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8711 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.9642 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4009 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6745 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.806 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7198 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7271 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.543 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7205 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7268 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0594 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2149 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.8564 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8674 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7119 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.2168 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.928 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8958 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9167 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.9071 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.1881 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0796 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.868 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.864 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5963 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.4562 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.0816 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.6507 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.5982 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0609 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8664 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8532 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2195 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.2207 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.7065 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9288 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8956 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.917 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.9073 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7929 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.358 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3576 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4915 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156755 0.375213 0.094378 2 6 0 0.320379 0.315403 -0.223922 3 6 0 1.056873 1.591386 0.223954 4 6 0 0.266923 2.840650 -0.095624 5 6 0 -1.075791 2.808018 -0.120949 6 6 0 -1.799755 1.554434 0.118599 7 1 0 -1.697886 -0.557488 0.238399 8 1 0 0.783810 -0.565094 0.236518 9 1 0 1.227168 1.555784 1.313757 10 1 0 0.804326 3.775503 -0.239647 11 1 0 -1.650472 3.713929 -0.300644 12 1 0 -2.871785 1.599355 0.297372 13 1 0 0.437305 0.185130 -1.313551 14 1 0 2.051553 1.629978 -0.235579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512222 0.000000 3 C 2.529035 1.539854 0.000000 4 C 2.853304 2.529069 1.512220 0.000000 5 C 2.443658 2.858850 2.479397 1.343350 0.000000 6 C 1.343353 2.479412 2.858809 2.443646 1.467304 7 H 1.087885 2.247014 3.493789 3.939465 3.441331 8 H 2.161059 1.096380 2.173736 3.460720 3.868305 9 H 2.926385 2.173769 1.103603 2.135253 2.988327 10 H 3.939465 3.493815 2.247014 1.087885 2.117772 11 H 3.398062 3.929391 3.479958 2.116850 1.087760 12 H 2.116850 3.479969 3.929351 3.398051 2.204870 13 H 2.135280 1.103601 2.173785 2.926459 3.254427 14 H 3.460715 2.173754 1.096380 2.161068 3.343830 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343817 2.481709 0.000000 9 H 3.254331 3.765403 2.419739 0.000000 10 H 3.441326 5.026370 4.366684 2.742082 0.000000 11 H 2.204874 4.305556 4.952202 3.942676 2.456327 12 H 1.087761 2.456315 4.248754 4.223311 4.305554 13 H 2.988391 2.742092 1.756593 3.066810 3.765468 14 H 3.868297 4.366687 2.578447 1.756576 2.481707 11 12 13 14 11 H 0.000000 12 H 2.514090 0.000000 13 H 4.223412 3.942737 0.000000 14 H 4.248773 4.952194 2.419795 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112991 -1.425255 -0.064265 2 6 0 -1.195628 -0.731072 0.239780 3 6 0 -1.194903 0.732204 -0.239775 4 6 0 0.114367 1.425152 0.064275 5 6 0 1.260518 0.725625 0.104131 6 6 0 1.259813 -0.726823 -0.104132 7 1 0 0.114632 -2.506419 -0.184991 8 1 0 -2.037729 -1.271245 -0.208693 9 1 0 -1.360697 0.763086 -1.330416 10 1 0 0.117030 2.506314 0.185001 11 1 0 2.211514 1.226075 0.272597 12 1 0 2.210327 -1.228188 -0.272600 13 1 0 -1.361512 -0.761820 1.330409 14 1 0 -2.036516 1.273209 0.208609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538607 5.0413858 2.6737082 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.213521938631 -2.693341232144 -0.121443791099 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 0.213521938631 -2.693341232144 -0.121443791099 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 0.213521938631 -2.693341232144 -0.121443791099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.213521938631 -2.693341232144 -0.121443791099 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.259409102588 -1.381525914171 0.453118557336 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 -2.259409102588 -1.381525914171 0.453118557336 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 -2.259409102588 -1.381525914171 0.453118557336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.259409102588 -1.381525914171 0.453118557336 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258039334478 1.383664387058 -0.453108521526 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 -2.258039334478 1.383664387058 -0.453108521526 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 -2.258039334478 1.383664387058 -0.453108521526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258039334478 1.383664387058 -0.453108521526 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.216121674447 2.693147063006 0.121461600026 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 0.216121674447 2.693147063006 0.121461600026 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 0.216121674447 2.693147063006 0.121461600026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.216121674447 2.693147063006 0.121461600026 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.382034290487 1.371233357914 0.196779284866 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 2.382034290487 1.371233357914 0.196779284866 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 2.382034290487 1.371233357914 0.196779284866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.382034290487 1.371233357914 0.196779284866 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.380702322928 -1.373496377502 -0.196780640734 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 2.380702322928 -1.373496377502 -0.196780640734 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 2.380702322928 -1.373496377502 -0.196780640734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.380702322928 -1.373496377502 -0.196780640734 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.216623961392 -4.736446023285 -0.349582201992 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 0.216623961392 -4.736446023285 -0.349582201992 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.850749431653 -2.402304400005 -0.394373033048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.850749431653 -2.402304400005 -0.394373033048 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.571343907429 1.442022818127 -2.514122025313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.571343907429 1.442022818127 -2.514122025313 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.221155400679 4.736247176787 0.349601450265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.221155400679 4.736247176787 0.349601450265 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.179154956780 2.316946364468 0.515133475235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.179154956780 2.316946364468 0.515133475235 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.176911991932 -2.320939392377 -0.515139755012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.176911991932 -2.320939392377 -0.515139755012 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572885711686 -1.439630617483 2.514108523214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.572885711686 -1.439630617483 2.514108523214 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.848457996574 2.406016368806 0.394214633432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.848457996574 2.406016368806 0.394214633432 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5542692431 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_B3LYP_cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911810 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.11D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18473 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83029 -0.73478 -0.73435 -0.61259 Alpha occ. eigenvalues -- -0.58238 -0.50039 -0.48284 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40958 -0.38580 -0.36472 -0.32814 -0.31321 Alpha occ. eigenvalues -- -0.29943 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16856 0.17386 0.19451 0.21213 Alpha virt. eigenvalues -- 0.23451 0.25637 0.26987 0.34213 0.40891 Alpha virt. eigenvalues -- 0.48240 0.48784 0.53094 0.55215 0.58238 Alpha virt. eigenvalues -- 0.58617 0.60156 0.60878 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72451 0.73460 0.76572 Alpha virt. eigenvalues -- 0.83398 0.85024 0.85170 0.86529 0.87669 Alpha virt. eigenvalues -- 0.90950 0.91250 0.94334 0.95275 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08626 1.16667 1.25079 Alpha virt. eigenvalues -- 1.34537 1.38595 1.41096 1.50859 1.51743 Alpha virt. eigenvalues -- 1.57879 1.59841 1.70373 1.72750 1.85294 Alpha virt. eigenvalues -- 1.86095 1.90198 1.93362 1.94350 2.00716 Alpha virt. eigenvalues -- 2.03649 2.05494 2.18133 2.18769 2.22655 Alpha virt. eigenvalues -- 2.23822 2.32798 2.38330 2.38941 2.52031 Alpha virt. eigenvalues -- 2.53025 2.55992 2.60911 2.67925 2.69181 Alpha virt. eigenvalues -- 2.74442 2.94596 3.17486 4.09915 4.16100 Alpha virt. eigenvalues -- 4.17202 4.37322 4.38662 4.60243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18129 -10.18128 -10.17875 1 1 C 1S 0.02273 -0.02470 0.71871 -0.66682 -0.11414 2 2S 0.00084 -0.00112 0.03575 -0.03318 -0.00615 3 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 4 2PY -0.00013 -0.00001 0.00012 -0.00010 -0.00021 5 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 6 3S 0.00314 -0.00423 -0.01090 0.01031 0.00524 7 3PX -0.00192 0.00160 -0.00001 -0.00002 0.00117 8 3PY 0.00131 -0.00170 -0.00194 0.00155 0.00154 9 3PZ 0.00036 -0.00042 -0.00039 0.00023 0.00013 10 4XX -0.00050 0.00047 -0.00663 0.00622 0.00087 11 4YY -0.00030 0.00034 -0.00671 0.00622 0.00094 12 4ZZ -0.00041 0.00031 -0.00690 0.00639 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.70330 -0.70028 -0.02371 0.02398 0.00257 17 2S 0.03539 -0.03564 -0.00142 0.00119 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00009 -0.00006 19 2PY -0.00001 -0.00005 -0.00005 -0.00013 0.00001 20 2PZ 0.00004 0.00003 0.00001 -0.00012 -0.00002 21 3S -0.01095 0.01834 0.00292 -0.00291 -0.00067 22 3PX -0.00104 0.00116 0.00168 -0.00110 -0.00021 23 3PY 0.00111 0.00207 -0.00006 0.00056 0.00004 24 3PZ -0.00020 -0.00101 0.00012 0.00066 0.00015 25 4XX -0.00644 0.00620 -0.00002 -0.00001 0.00004 26 4YY -0.00662 0.00606 0.00003 -0.00005 0.00001 27 4ZZ -0.00636 0.00615 0.00013 -0.00020 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00009 -0.00004 29 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 30 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 31 3 C 1S 0.70017 0.70340 -0.02178 -0.02575 0.00256 32 2S 0.03523 0.03580 -0.00132 -0.00130 0.00008 33 2PX 0.00008 0.00004 -0.00019 -0.00011 -0.00006 34 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 35 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 36 3S -0.01086 -0.01839 0.00268 0.00313 -0.00066 37 3PX -0.00103 -0.00116 0.00159 0.00123 -0.00021 38 3PY -0.00112 0.00207 0.00001 0.00056 -0.00004 39 3PZ 0.00021 -0.00101 -0.00017 0.00064 -0.00015 40 4XX -0.00641 -0.00623 -0.00002 0.00001 0.00004 41 4YY -0.00660 -0.00609 0.00003 0.00005 0.00001 42 4ZZ -0.00633 -0.00617 0.00012 0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00013 -0.00010 0.00004 44 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 45 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 46 4 C 1S 0.02262 0.02481 0.66493 0.72047 -0.11383 47 2S 0.00083 0.00113 0.03308 0.03584 -0.00613 48 2PX 0.00013 0.00007 -0.00007 -0.00011 -0.00020 49 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 50 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00312 0.00424 -0.01007 -0.01113 0.00522 52 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 53 3PY -0.00130 -0.00171 0.00181 0.00170 -0.00153 54 3PZ -0.00036 -0.00042 0.00037 0.00026 -0.00013 55 4XX -0.00050 -0.00047 -0.00613 -0.00671 0.00087 56 4YY -0.00030 -0.00034 -0.00621 -0.00672 0.00094 57 4ZZ -0.00040 -0.00031 -0.00638 -0.00690 0.00096 58 4XY -0.00007 -0.00012 -0.00010 -0.00009 0.00001 59 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 C 1S 0.00111 0.00184 0.10961 0.10574 0.69165 62 2S -0.00011 0.00019 0.00497 0.00489 0.03437 63 2PX 0.00011 -0.00001 0.00021 0.00024 -0.00009 64 2PY 0.00001 -0.00005 -0.00002 -0.00019 0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00038 -0.00226 0.00242 0.00309 -0.00820 67 3PX -0.00016 0.00101 -0.00157 -0.00209 0.00130 68 3PY 0.00033 0.00138 0.00027 0.00034 -0.00075 69 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00119 -0.00118 -0.00651 71 4YY 0.00001 0.00000 -0.00124 -0.00118 -0.00679 72 4ZZ -0.00011 0.00004 -0.00119 -0.00112 -0.00676 73 4XY -0.00004 0.00000 0.00007 0.00001 -0.00006 74 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 75 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 76 6 C 1S 0.00112 -0.00183 0.11749 -0.09696 0.69362 77 2S -0.00011 -0.00020 0.00533 -0.00449 0.03447 78 2PX 0.00011 0.00001 0.00023 -0.00022 -0.00009 79 2PY -0.00001 -0.00005 0.00004 -0.00019 -0.00007 80 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 0.00226 0.00265 -0.00290 -0.00825 82 3PX -0.00016 -0.00101 -0.00173 0.00196 0.00131 83 3PY -0.00034 0.00138 -0.00029 0.00032 0.00074 84 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 85 4XX 0.00000 -0.00005 -0.00127 0.00109 -0.00653 86 4YY 0.00001 0.00000 -0.00133 0.00108 -0.00680 87 4ZZ -0.00011 -0.00004 -0.00128 0.00102 -0.00678 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 90 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 91 7 H 1S -0.00007 0.00005 -0.00032 0.00027 0.00003 92 2S 0.00037 -0.00020 0.00099 -0.00106 0.00009 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00175 -0.00208 0.00043 0.00026 0.00012 95 9 H 1S -0.00007 0.00022 -0.00024 -0.00009 0.00000 96 2S 0.00210 0.00196 0.00013 0.00040 -0.00006 97 10 H 1S -0.00007 -0.00005 -0.00030 -0.00029 0.00003 98 2S 0.00037 0.00020 0.00091 0.00113 0.00008 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00049 0.00043 0.00116 101 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00032 102 2S 0.00013 0.00033 0.00052 -0.00040 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00195 0.00016 -0.00039 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00045 -0.00023 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83029 -0.73478 -0.73435 -0.61259 1 1 C 1S 0.10163 -0.09272 0.01497 -0.12681 0.01451 2 2S 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0.10117 91 7 H 1S 0.14782 0.19991 -0.17528 -0.03478 -0.22477 92 2S -0.24625 -0.01994 0.08338 -0.02747 -0.03533 93 8 H 1S -0.10336 -0.08782 0.07736 -0.01831 0.04312 94 2S -0.03953 0.02029 0.02451 0.00973 -0.14323 95 9 H 1S 0.06625 -0.01489 0.01277 0.03115 0.01736 96 2S -0.02650 0.05393 0.02059 0.00313 0.02259 97 10 H 1S -0.14762 0.20003 -0.17530 0.03476 0.22478 98 2S 0.24622 -0.02014 0.08341 0.02747 0.03534 99 11 H 1S 0.07211 -0.08639 0.15646 0.02814 -0.29321 100 2S -0.27447 -0.03572 -0.10996 -0.01451 -0.08910 101 12 H 1S -0.07221 -0.08633 0.15646 -0.02813 0.29321 102 2S 0.27446 -0.03595 -0.10993 0.01451 0.08910 103 13 H 1S -0.06626 -0.01484 0.01275 -0.03115 -0.01736 104 2S 0.02654 0.05392 0.02060 -0.00313 -0.02257 105 14 H 1S 0.10326 -0.08792 0.07738 0.01832 -0.04314 106 2S 0.03954 0.02026 0.02451 -0.00973 0.14322 101 102 103 104 105 V V V V V Eigenvalues -- 4.09915 4.16100 4.17202 4.37322 4.38662 1 1 C 1S -0.15429 0.29762 -0.15018 -0.26763 -0.04990 2 2S 1.08312 -1.85270 0.85722 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0.94059 43 4XY 0.04587 0.07321 0.03004 0.10505 0.00169 44 4XZ 0.01898 0.03493 0.02537 0.04738 -0.00445 45 4YZ -0.00737 0.03440 -0.03372 0.07509 -0.06826 46 4 C 1S -0.15429 -0.29766 -0.15012 -0.26763 0.04996 47 2S 1.08308 1.85290 0.85682 1.52967 -0.18213 48 2PX 0.09419 0.00883 -0.16064 -0.03684 0.17075 49 2PY -0.06790 0.04938 0.06614 0.14317 -0.07337 50 2PZ -0.00089 0.01148 -0.00392 0.01660 0.01551 51 3S 0.22256 0.87058 0.68191 1.81917 -0.47895 52 3PX -0.00208 0.00412 0.24089 -0.06725 -0.25742 53 3PY 0.02906 -0.03280 -0.14494 -0.44763 0.17146 54 3PZ -0.01187 -0.00612 -0.02044 -0.08161 -0.02366 55 4XX -0.52919 -1.15415 -0.59255 -1.26206 0.25498 56 4YY -0.60144 -1.15808 -0.61126 -1.03253 0.19106 57 4ZZ -0.59637 -1.15505 -0.55037 -1.00191 0.15773 58 4XY -0.04328 0.03132 0.15130 0.00867 -0.14819 59 4XZ 0.00963 -0.00204 0.02211 -0.02879 -0.01501 60 4YZ 0.00280 -0.00713 0.03442 -0.01929 0.00297 61 5 C 1S -0.27956 -0.13918 0.17585 0.08567 -0.24332 62 2S 1.84308 0.90979 -0.92968 -0.44110 1.43533 63 2PX -0.00405 -0.10338 -0.15542 -0.14671 0.11661 64 2PY -0.04552 0.14531 0.06804 0.10175 0.06237 65 2PZ -0.00595 0.00226 -0.00575 -0.00665 0.03068 66 3S 0.62351 0.40948 -0.88290 -0.77946 1.70147 67 3PX 0.03378 -0.00577 0.25706 0.25112 -0.31466 68 3PY 0.02295 -0.16182 -0.04609 -0.03390 -0.16235 69 3PZ 0.00462 -0.00348 0.04072 0.03640 -0.05836 70 4XX -1.12472 -0.42557 0.75070 0.44630 -1.00264 71 4YY -0.99198 -0.60418 0.59825 0.35789 -1.16252 72 4ZZ -1.07993 -0.55314 0.67272 0.29694 -0.90415 73 4XY -0.00397 -0.05648 -0.08107 -0.12159 0.10925 74 4XZ -0.00988 -0.00128 0.00350 0.01645 0.01256 75 4YZ 0.02031 -0.02238 -0.02344 -0.01157 -0.02994 76 6 C 1S -0.27956 0.13921 0.17582 0.08572 0.24330 77 2S 1.84309 -0.90995 -0.92947 -0.44139 -1.43528 78 2PX -0.00401 0.10348 -0.15550 -0.14683 -0.11652 79 2PY 0.04552 0.14520 -0.06792 -0.10160 0.06250 80 2PZ 0.00595 0.00226 0.00575 0.00666 0.03068 81 3S 0.62350 -0.40964 -0.88284 -0.77976 -1.70132 82 3PX 0.03376 0.00567 0.25714 0.25120 0.31444 83 3PY -0.02298 -0.16182 0.04587 0.03363 -0.16265 84 3PZ -0.00462 -0.00349 -0.04073 -0.03642 -0.05836 85 4XX -1.12471 0.42561 0.75073 0.44670 1.00275 86 4YY -0.99199 0.60438 0.59797 0.35792 1.16228 87 4ZZ -1.07993 0.55326 0.67260 0.29711 0.90411 88 4XY 0.00412 -0.05626 0.08091 0.12152 0.10941 89 4XZ 0.00990 -0.00126 -0.00353 -0.01645 0.01259 90 4YZ 0.02030 0.02238 -0.02344 -0.01155 0.02993 91 7 H 1S 0.07923 -0.12058 0.07724 0.08244 0.02681 92 2S -0.12300 0.22118 -0.09177 -0.12092 -0.00691 93 8 H 1S 0.02294 -0.02420 0.08234 -0.04593 0.02848 94 2S -0.15976 0.08196 -0.26720 0.14752 -0.26729 95 9 H 1S 0.06571 0.01930 0.09779 0.00327 -0.02177 96 2S -0.10012 -0.17795 -0.32748 0.21297 0.29346 97 10 H 1S 0.07923 0.12060 0.07721 0.08244 -0.02683 98 2S -0.12299 -0.22121 -0.09172 -0.12093 0.00694 99 11 H 1S 0.12888 0.05294 -0.06421 -0.03157 0.06772 100 2S -0.24044 -0.07159 0.06765 0.04237 -0.14233 101 12 H 1S 0.12888 -0.05295 -0.06420 -0.03158 -0.06772 102 2S -0.24045 0.07159 0.06763 0.04240 0.14233 103 13 H 1S 0.06571 -0.01928 0.09780 0.00327 0.02177 104 2S -0.10012 0.17786 -0.32751 0.21292 -0.29349 105 14 H 1S 0.02294 0.02422 0.08234 -0.04594 -0.02847 106 2S -0.15976 -0.08201 -0.26717 0.14757 0.26725 106 V Eigenvalues -- 4.60243 1 1 C 1S -0.16091 2 2S 0.92102 3 2PX -0.09241 4 2PY -0.11558 5 2PZ -0.00895 6 3S 1.89262 7 3PX -0.06197 8 3PY 0.49270 9 3PZ 0.07182 10 4XX -0.91526 11 4YY -0.65583 12 4ZZ -0.57213 13 4XY -0.01860 14 4XZ 0.06600 15 4YZ 0.00211 16 2 C 1S 0.24731 17 2S -1.28113 18 2PX 0.05884 19 2PY 0.01878 20 2PZ -0.04628 21 3S -2.45941 22 3PX -0.23239 23 3PY -0.19079 24 3PZ 0.16285 25 4XX 0.99252 26 4YY 1.08145 27 4ZZ 0.87861 28 4XY -0.08128 29 4XZ -0.01535 30 4YZ -0.03339 31 3 C 1S -0.24731 32 2S 1.28114 33 2PX -0.05883 34 2PY 0.01884 35 2PZ -0.04628 36 3S 2.45941 37 3PX 0.23220 38 3PY -0.19101 39 3PZ 0.16281 40 4XX -0.99267 41 4YY -1.08133 42 4ZZ -0.87862 43 4XY -0.08138 44 4XZ -0.01531 45 4YZ 0.03340 46 4 C 1S 0.16090 47 2S -0.92099 48 2PX 0.09230 49 2PY -0.11566 50 2PZ -0.00895 51 3S -1.89260 52 3PX 0.06242 53 3PY 0.49264 54 3PZ 0.07183 55 4XX 0.91521 56 4YY 0.65584 57 4ZZ 0.57211 58 4XY -0.01888 59 4XZ 0.06600 60 4YZ -0.00217 61 5 C 1S -0.20183 62 2S 1.09529 63 2PX 0.15666 64 2PY 0.02323 65 2PZ 0.01226 66 3S 2.08059 67 3PX -0.55799 68 3PY -0.36104 69 3PZ -0.08317 70 4XX -0.86506 71 4YY -1.01250 72 4ZZ -0.71553 73 4XY 0.14870 74 4XZ 0.00521 75 4YZ -0.04609 76 6 C 1S 0.20183 77 2S -1.09529 78 2PX -0.15664 79 2PY 0.02338 80 2PZ 0.01226 81 3S -2.08059 82 3PX 0.55764 83 3PY -0.36159 84 3PZ -0.08318 85 4XX 0.86530 86 4YY 1.01226 87 4ZZ 0.71554 88 4XY 0.14886 89 4XZ 0.00526 90 4YZ 0.04609 91 7 H 1S 0.03560 92 2S -0.08981 93 8 H 1S 0.00602 94 2S 0.30349 95 9 H 1S -0.03141 96 2S -0.22423 97 10 H 1S -0.03560 98 2S 0.08981 99 11 H 1S 0.06612 100 2S -0.04918 101 12 H 1S -0.06612 102 2S 0.04918 103 13 H 1S 0.03140 104 2S 0.22421 105 14 H 1S -0.00601 106 2S -0.30348 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.06409 0.32777 3 2PX -0.00430 0.00281 0.41174 4 2PY 0.00009 0.00463 0.01376 0.41495 5 2PZ 0.00048 0.00197 -0.00967 0.00842 0.33537 6 3S -0.16576 0.26497 0.01311 -0.00067 -0.01552 7 3PX 0.00465 -0.01234 0.13752 0.00684 0.01661 8 3PY 0.00398 -0.01900 0.01666 0.13218 -0.01655 9 3PZ 0.00022 -0.00075 0.01348 -0.01468 0.23472 10 4XX -0.01632 -0.00455 -0.00066 0.01249 0.00392 11 4YY -0.02057 0.00309 -0.00100 -0.02052 -0.00368 12 4ZZ -0.01143 -0.01566 -0.00143 0.00059 -0.00061 13 4XY -0.00033 0.00101 0.01512 0.00180 -0.00265 14 4XZ 0.00080 -0.00159 0.00403 -0.00285 0.00993 15 4YZ -0.00115 0.00234 -0.00122 -0.00333 0.00616 16 2 C 1S 0.01221 -0.02327 0.05466 -0.03105 -0.01532 17 2S -0.02211 0.03842 -0.11186 0.05951 0.03005 18 2PX -0.06185 0.12889 -0.23796 0.12421 0.05889 19 2PY 0.03126 -0.06710 0.12857 -0.05800 -0.01740 20 2PZ 0.01575 -0.03598 0.06581 -0.03738 0.02129 21 3S -0.00351 0.01923 -0.12233 0.09023 0.06163 22 3PX -0.01683 0.04543 -0.11631 0.05910 0.03345 23 3PY 0.00647 -0.01671 0.06473 -0.02157 -0.00187 24 3PZ 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0.00000 0.00000 0.00031 80 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 81 3S 0.00348 -0.00050 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 83 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 84 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 97 10 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 98 2S 0.00110 0.00009 0.00016 0.00000 0.00000 99 11 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 100 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 101 12 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 102 2S -0.00025 0.00007 0.00030 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05262 77 2S -0.01389 0.32805 78 2PX 0.00000 0.00000 0.42457 79 2PY 0.00000 0.00000 0.00000 0.40685 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 81 3S -0.02904 0.19854 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06209 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12976 85 4XX -0.00156 0.00118 0.00000 0.00000 0.00000 86 4YY -0.00136 -0.00242 0.00000 0.00000 0.00000 87 4ZZ -0.00092 -0.01093 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 92 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00217 -0.00789 -0.00026 101 12 H 1S -0.00199 0.03137 0.07573 0.02067 0.00234 102 2S -0.00119 0.01199 0.05027 0.01350 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 81 82 83 84 85 81 3S 0.21738 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15739 85 4XX 0.00176 0.00000 0.00000 0.00000 0.00131 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00960 -0.00217 -0.00605 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00093 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03199 0.00845 0.00098 0.00399 102 2S 0.03138 0.02648 0.00793 0.00077 0.00420 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00007 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00301 0.00030 0.00006 102 2S -0.00166 -0.00070 0.00069 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15728 93 8 H 1S -0.00001 -0.00064 0.21524 94 2S -0.00067 -0.00284 0.11366 0.15702 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 104 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 106 2S 0.00000 -0.00014 -0.00005 0.00003 -0.00741 96 97 98 99 100 96 2S 0.16547 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11351 0.15728 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21740 100 2S -0.00017 -0.00103 -0.00583 0.11592 0.16575 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21740 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16547 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21524 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74280 4 2PY 0.73831 5 2PZ 0.56638 6 3S 0.53290 7 3PX 0.18347 8 3PY 0.23505 9 3PZ 0.41584 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70626 19 2PY 0.69355 20 2PZ 0.71191 21 3S 0.59797 22 3PX 0.30107 23 3PY 0.25609 24 3PZ 0.33246 25 4XX 0.00164 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69357 35 2PZ 0.71191 36 3S 0.59797 37 3PX 0.30102 38 3PY 0.25613 39 3PZ 0.33247 40 4XX 0.00163 41 4YY -0.00284 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70787 48 2PX 0.74275 49 2PY 0.73836 50 2PZ 0.56638 51 3S 0.53289 52 3PX 0.18345 53 3PY 0.23507 54 3PZ 0.41584 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75976 64 2PY 0.73303 65 2PZ 0.57773 66 3S 0.50235 67 3PX 0.20191 68 3PY 0.20060 69 3PZ 0.43062 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75979 79 2PY 0.73300 80 2PZ 0.57773 81 3S 0.50235 82 3PX 0.20185 83 3PY 0.20066 84 3PZ 0.43062 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01196 89 4XZ 0.00384 90 4YZ 0.00533 91 7 H 1S 0.53225 92 2S 0.34173 93 8 H 1S 0.53049 94 2S 0.32998 95 9 H 1S 0.52576 96 2S 0.32472 97 10 H 1S 0.53225 98 2S 0.34173 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52576 104 2S 0.32472 105 14 H 1S 0.53049 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934186 0.371960 -0.028032 -0.039823 -0.032209 0.665113 2 C 0.371960 5.031060 0.372922 -0.028030 -0.027368 -0.035436 3 C -0.028032 0.372922 5.031065 0.371964 -0.035436 -0.027369 4 C -0.039823 -0.028030 0.371964 4.934180 0.665113 -0.032211 5 C -0.032209 -0.027368 -0.035436 0.665113 4.826604 0.435948 6 C 0.665113 -0.035436 -0.027369 -0.032211 0.435948 4.826602 7 H 0.361438 -0.051526 0.003775 0.000277 0.005067 -0.035831 8 H -0.029599 0.364908 -0.032890 0.003794 0.000777 0.003141 9 H 0.001469 -0.036889 0.359876 -0.041280 -0.007373 0.003809 10 H 0.000277 0.003775 -0.051525 0.361438 -0.035832 0.005068 11 H 0.005826 -0.000093 0.006482 -0.050021 0.361581 -0.047877 12 H -0.050020 0.006482 -0.000093 0.005826 -0.047877 0.361581 13 H -0.041277 0.359875 -0.036888 0.001468 0.003808 -0.007371 14 H 0.003795 -0.032890 0.364906 -0.029598 0.003141 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029599 0.001469 0.000277 0.005826 -0.050020 2 C -0.051526 0.364908 -0.036889 0.003775 -0.000093 0.006482 3 C 0.003775 -0.032890 0.359876 -0.051525 0.006482 -0.000093 4 C 0.000277 0.003794 -0.041280 0.361438 -0.050021 0.005826 5 C 0.005067 0.000777 -0.007373 -0.035832 0.361581 -0.047877 6 C -0.035831 0.003141 0.003809 0.005068 -0.047877 0.361581 7 H 0.600680 -0.004159 0.000035 0.000013 -0.000167 -0.008025 8 H -0.004159 0.599582 -0.006977 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006977 0.606497 0.002544 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002544 0.600679 -0.008025 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008025 0.614984 -0.005102 12 H -0.008025 -0.000148 0.000007 -0.000167 -0.005102 0.614985 13 H 0.002543 -0.037753 0.006696 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000078 -0.037755 -0.004160 -0.000148 0.000009 13 14 1 C -0.041277 0.003795 2 C 0.359875 -0.032890 3 C -0.036888 0.364906 4 C 0.001468 -0.029598 5 C 0.003808 0.003141 6 C -0.007371 0.000777 7 H 0.002543 -0.000140 8 H -0.037753 -0.000078 9 H 0.006696 -0.037755 10 H 0.000035 -0.004160 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606491 -0.006976 14 H -0.006976 0.599584 Mulliken charges: 1 1 C -0.123104 2 C -0.298750 3 C -0.298756 4 C -0.123099 5 C -0.115944 6 C -0.115943 7 H 0.126020 8 H 0.139535 9 H 0.149521 10 H 0.126021 11 H 0.122723 12 H 0.122722 13 H 0.149521 14 H 0.139533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002916 2 C -0.009694 3 C -0.009702 4 C 0.002922 5 C 0.006778 6 C 0.006780 APT charges: 1 1 C -0.029407 2 C 0.103909 3 C 0.103907 4 C -0.029405 5 C 0.000921 6 C 0.000928 7 H -0.002454 8 H -0.030992 9 H -0.043326 10 H -0.002451 11 H 0.001344 12 H 0.001343 13 H -0.043324 14 H -0.030993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031861 2 C 0.029594 3 C 0.029588 4 C -0.031857 5 C 0.002266 6 C 0.002271 Electronic spatial extent (au): = 508.2765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0002 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2391 YY= -34.5678 ZZ= -38.5582 XY= -0.0001 XZ= 0.0002 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5493 YY= 1.2206 ZZ= -2.7698 XY= -0.0001 XZ= 0.0002 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8032 YYY= 0.0005 ZZZ= 0.0000 XYY= -0.2171 XXY= -0.0020 XXZ= 0.0006 XZZ= -2.6593 YZZ= 0.0012 YYZ= -0.0007 XYZ= 0.6676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8878 YYYY= -295.4944 ZZZZ= -60.8210 XXXY= -0.0015 XXXZ= 0.0045 YYYX= 0.0038 YYYZ= 4.1397 ZZZX= -0.0010 ZZZY= -1.8239 XXYY= -102.1087 XXZZ= -65.2242 YYZZ= -67.0506 XXYZ= 2.9995 YYXZ= -0.0008 ZZXY= -0.0011 N-N= 2.185542692431D+02 E-N=-9.768976590921D+02 KE= 2.310698722750D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184932 15.882065 2 O -10.184729 15.887382 3 O -10.181288 15.879028 4 O -10.181284 15.879188 5 O -10.178747 15.878828 6 O -10.178431 15.886179 7 O -0.830291 1.419614 8 O -0.734784 1.480423 9 O -0.734350 1.570641 10 O -0.612588 1.422452 11 O -0.582378 1.404125 12 O -0.500390 0.933234 13 O -0.482841 1.204934 14 O -0.437426 1.017367 15 O -0.414268 1.375205 16 O -0.409579 1.201181 17 O -0.385798 1.195886 18 O -0.364721 1.090276 19 O -0.328138 1.372598 20 O -0.313213 1.333348 21 O -0.299427 1.035128 22 O -0.205535 1.185854 23 V -0.017099 1.275053 24 V 0.087429 1.264846 25 V 0.097601 0.948818 26 V 0.139788 0.930390 27 V 0.141205 1.058589 28 V 0.153453 0.988463 29 V 0.168559 1.270543 30 V 0.173865 1.208862 31 V 0.194514 1.184338 32 V 0.212134 1.077895 33 V 0.234506 1.426580 34 V 0.256372 1.641476 35 V 0.269872 1.467157 36 V 0.342130 1.413750 37 V 0.408914 1.817289 38 V 0.482396 1.628930 39 V 0.487845 1.517319 40 V 0.530943 1.952997 41 V 0.552151 1.763303 42 V 0.582375 1.939293 43 V 0.586168 2.105792 44 V 0.601564 2.225365 45 V 0.608778 2.045209 46 V 0.637398 2.141001 47 V 0.643049 2.561116 48 V 0.648354 1.998376 49 V 0.661962 2.268903 50 V 0.724510 2.229153 51 V 0.734602 2.176171 52 V 0.765718 2.541585 53 V 0.833985 2.578772 54 V 0.850242 2.671656 55 V 0.851695 2.756010 56 V 0.865287 2.638449 57 V 0.876685 2.647932 58 V 0.909500 2.725497 59 V 0.912505 2.524941 60 V 0.943345 2.608188 61 V 0.952748 2.654380 62 V 0.964995 2.506074 63 V 1.063318 2.192744 64 V 1.066507 2.231726 65 V 1.086261 2.134252 66 V 1.166673 2.259492 67 V 1.250789 2.325790 68 V 1.345366 2.443868 69 V 1.385954 2.442222 70 V 1.410956 2.481125 71 V 1.508587 2.637369 72 V 1.517426 2.712513 73 V 1.578791 2.733868 74 V 1.598409 2.740462 75 V 1.703733 2.741797 76 V 1.727498 3.076472 77 V 1.852941 3.098499 78 V 1.860955 3.120608 79 V 1.901982 3.181791 80 V 1.933618 3.448323 81 V 1.943500 3.337445 82 V 2.007163 3.402445 83 V 2.036493 3.319114 84 V 2.054936 3.426165 85 V 2.181328 3.483611 86 V 2.187695 3.599771 87 V 2.226553 3.577656 88 V 2.238223 3.487703 89 V 2.327983 3.649210 90 V 2.383299 3.764908 91 V 2.389406 3.743154 92 V 2.520313 3.898979 93 V 2.530254 4.099715 94 V 2.559921 3.895649 95 V 2.609105 4.084857 96 V 2.679246 4.301900 97 V 2.691809 4.551854 98 V 2.744422 4.443262 99 V 2.945959 4.824555 100 V 3.174859 4.902441 101 V 4.099145 10.157192 102 V 4.161002 10.201533 103 V 4.172015 10.226178 104 V 4.373221 10.217652 105 V 4.386616 10.231215 106 V 4.602432 10.324239 Total kinetic energy from orbitals= 2.310698722750D+02 Exact polarizability: 69.201 0.000 69.207 0.001 1.584 34.739 Approx polarizability: 104.991 0.000 105.308 0.001 2.443 51.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4073 -5.2147 -4.4493 0.0006 0.0006 0.0006 Low frequencies --- 189.0339 300.9494 480.9119 Diagonal vibrational polarizability: 0.9953743 1.1422060 3.9900939 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.0339 300.9489 480.9119 Red. masses -- 1.7769 2.2132 2.7300 Frc consts -- 0.0374 0.1181 0.3720 IR Inten -- 0.5319 0.7622 5.2766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 4 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 5 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 7 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 8 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 9 1 0.29 -0.29 -0.18 0.34 -0.08 -0.09 -0.30 0.33 -0.03 10 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 11 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 12 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 13 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3414 572.5706 674.6847 Red. masses -- 2.1596 5.4073 1.2804 Frc consts -- 0.3432 1.0445 0.3434 IR Inten -- 0.2272 0.1702 51.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 3 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 6 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 7 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 8 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 9 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 10 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 12 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 13 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.1510 781.6599 858.6096 Red. masses -- 1.6610 1.4978 3.3417 Frc consts -- 0.5729 0.5392 1.4515 IR Inten -- 8.0436 0.7907 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 5 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 8 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 9 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 11 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 12 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 13 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 14 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2868 970.9887 972.5642 Red. masses -- 2.2685 2.7596 1.3133 Frc consts -- 1.1767 1.5329 0.7319 IR Inten -- 5.3760 0.6516 2.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 2 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 5 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 8 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 9 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 10 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 11 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 12 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 13 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 14 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2583 1012.5469 1053.3589 Red. masses -- 1.2517 3.2672 2.0007 Frc consts -- 0.7217 1.9736 1.3079 IR Inten -- 0.0424 2.6522 1.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.17 0.01 -0.01 -0.01 -0.10 2 6 0.00 0.02 0.01 0.17 0.09 0.03 0.02 -0.01 0.18 3 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.02 0.01 -0.18 4 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 -0.01 0.01 0.10 5 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 0.01 -0.02 0.00 7 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 8 1 0.01 0.03 -0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 9 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 -0.48 0.12 -0.09 10 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 11 1 0.07 0.05 -0.56 0.14 0.04 0.30 0.04 0.01 -0.14 12 1 0.07 -0.05 0.56 -0.14 0.04 0.30 0.04 -0.01 0.14 13 1 -0.06 0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 14 1 0.01 -0.03 0.02 -0.26 0.19 -0.26 0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1077.9277 1182.5642 1201.1547 Red. masses -- 1.7039 1.0322 1.1380 Frc consts -- 1.1665 0.8504 0.9674 IR Inten -- 2.0423 0.0084 4.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 3 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 8 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 9 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.38 -0.47 0.00 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 11 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 12 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 13 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 19 20 21 A A A Frequencies -- 1213.4334 1280.8723 1369.8014 Red. masses -- 1.1002 1.2135 1.2872 Frc consts -- 0.9545 1.1730 1.4231 IR Inten -- 0.9301 5.0297 0.5166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 4 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 6 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 7 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 9 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 11 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 12 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.2501 1418.5305 1455.9919 Red. masses -- 1.5653 1.5852 1.6793 Frc consts -- 1.7545 1.8794 2.0975 IR Inten -- 2.7489 1.4534 0.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 2 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 7 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 9 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 10 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 11 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 12 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 13 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0540 1510.5729 1659.3944 Red. masses -- 1.0805 1.1066 7.0632 Frc consts -- 1.4306 1.4878 11.4590 IR Inten -- 1.7458 2.1585 1.6178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 2 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 3 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 9 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 10 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 11 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 12 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2454 2980.2760 2991.4057 Red. masses -- 5.3617 1.0749 1.0699 Frc consts -- 9.3918 5.6250 5.6408 IR Inten -- 0.5248 14.8807 63.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 3 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 9 1 -0.07 0.01 0.01 0.10 -0.02 0.70 -0.09 0.01 -0.68 10 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 31 32 33 A A A Frequencies -- 3075.5971 3075.8973 3166.1305 Red. masses -- 1.0923 1.0860 1.0837 Frc consts -- 6.0876 6.0539 6.4004 IR Inten -- 25.4006 41.9704 0.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 8 1 0.53 0.34 0.29 0.53 0.34 0.29 -0.02 -0.01 -0.01 9 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 14 1 -0.52 0.33 0.28 0.54 -0.35 -0.29 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2236 3187.7070 3197.0633 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3452 58.2384 23.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 6 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 11 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 12 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.10149 357.98514 674.99559 X 0.99999 -0.00322 0.00000 Y 0.00322 0.99999 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24255 0.24195 0.12832 Rotational constants (GHZ): 5.05386 5.04139 2.67371 Zero-point vibrational energy 322393.6 (Joules/Mol) 77.05393 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.98 433.00 691.92 747.22 823.80 (Kelvin) 970.72 1100.88 1124.63 1235.35 1349.98 1397.03 1399.30 1423.32 1456.83 1515.55 1550.90 1701.44 1728.19 1745.86 1842.89 1970.84 1984.43 2040.95 2094.84 2156.80 2173.37 2387.50 2480.80 4287.95 4303.96 4425.09 4425.52 4555.35 4565.56 4586.39 4599.86 Zero-point correction= 0.122793 (Hartree/Particle) Thermal correction to Energy= 0.127972 Thermal correction to Enthalpy= 0.128916 Thermal correction to Gibbs Free Energy= 0.094535 Sum of electronic and zero-point Energies= -233.296119 Sum of electronic and thermal Energies= -233.290940 Sum of electronic and thermal Enthalpies= -233.289995 Sum of electronic and thermal Free Energies= -233.324377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.304 19.967 72.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.526 14.005 7.348 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.329013D-43 -43.482787 -100.122817 Total V=0 0.995564D+13 12.998069 29.929161 Vib (Bot) 0.111119D-55 -55.954212 -128.839335 Vib (Bot) 1 0.105912D+01 0.024947 0.057443 Vib (Bot) 2 0.631586D+00 -0.199568 -0.459521 Vib (Bot) 3 0.347498D+00 -0.459048 -1.056997 Vib (Bot) 4 0.310993D+00 -0.507250 -1.167986 Vib (Bot) 5 0.268114D+00 -0.571680 -1.316342 Vib (V=0) 0.336236D+01 0.526644 1.212643 Vib (V=0) 1 0.167122D+01 0.223032 0.513551 Vib (V=0) 2 0.130554D+01 0.115791 0.266620 Vib (V=0) 3 0.110890D+01 0.044891 0.103365 Vib (V=0) 4 0.108883D+01 0.036959 0.085100 Vib (V=0) 5 0.106735D+01 0.028307 0.065178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105154D+06 5.021825 11.563180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023314 0.000068669 0.000041999 2 6 0.000061282 0.000056698 -0.000009769 3 6 -0.000011648 -0.000079449 0.000016868 4 6 -0.000069299 -0.000016702 -0.000044791 5 6 -0.000001133 -0.000032922 0.000005630 6 6 0.000028103 0.000015524 -0.000006529 7 1 0.000005608 -0.000004592 -0.000012385 8 1 -0.000006785 0.000017204 0.000008145 9 1 0.000010729 -0.000017067 0.000025319 10 1 0.000006700 -0.000002564 0.000012261 11 1 0.000000052 0.000000681 0.000004287 12 1 -0.000000231 -0.000000925 -0.000003969 13 1 0.000019224 -0.000001655 -0.000025669 14 1 -0.000019288 -0.000002899 -0.000011397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079449 RMS 0.000028259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102957 RMS 0.000018999 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02636 0.03803 0.04122 0.04526 Eigenvalues --- 0.05233 0.07532 0.08054 0.09379 0.10157 Eigenvalues --- 0.11041 0.11482 0.12465 0.12502 0.18101 Eigenvalues --- 0.18334 0.20184 0.25948 0.27283 0.28430 Eigenvalues --- 0.31777 0.31917 0.32912 0.33640 0.33920 Eigenvalues --- 0.35731 0.35765 0.35865 0.35911 0.56507 Eigenvalues --- 0.57600 Angle between quadratic step and forces= 55.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013062 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85769 0.00002 0.00000 0.00011 0.00011 2.85779 R2 2.53857 -0.00003 0.00000 -0.00006 -0.00006 2.53851 R3 2.05580 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90990 -0.00010 0.00000 -0.00035 -0.00035 2.90955 R5 2.07186 -0.00001 0.00000 -0.00003 -0.00003 2.07183 R6 2.08550 0.00003 0.00000 0.00007 0.00007 2.08557 R7 2.85768 0.00002 0.00000 0.00011 0.00011 2.85779 R8 2.08551 0.00003 0.00000 0.00007 0.00007 2.08557 R9 2.07186 -0.00001 0.00000 -0.00003 -0.00003 2.07183 R10 2.53856 -0.00003 0.00000 -0.00005 -0.00005 2.53851 R11 2.05580 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77280 -0.00006 0.00000 -0.00017 -0.00017 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10141 0.00002 0.00000 0.00010 0.00010 2.10151 A2 2.07126 -0.00002 0.00000 -0.00015 -0.00015 2.07111 A3 2.10845 0.00000 0.00000 0.00003 0.00003 2.10848 A4 1.95325 -0.00001 0.00000 -0.00008 -0.00008 1.95317 A5 1.93505 0.00001 0.00000 -0.00016 -0.00016 1.93489 A6 1.89229 0.00001 0.00000 0.00018 0.00018 1.89247 A7 1.91894 -0.00001 0.00000 -0.00005 -0.00005 1.91889 A8 1.91167 0.00001 0.00000 0.00006 0.00006 1.91174 A9 1.84945 0.00000 0.00000 0.00006 0.00006 1.84951 A10 1.95329 -0.00002 0.00000 -0.00012 -0.00012 1.95317 A11 1.91165 0.00001 0.00000 0.00009 0.00009 1.91174 A12 1.91897 -0.00001 0.00000 -0.00008 -0.00008 1.91889 A13 1.89225 0.00001 0.00000 0.00022 0.00022 1.89247 A14 1.93507 0.00001 0.00000 -0.00017 -0.00017 1.93489 A15 1.84942 0.00000 0.00000 0.00009 0.00009 1.84951 A16 2.10139 0.00002 0.00000 0.00012 0.00012 2.10151 A17 2.07126 -0.00002 0.00000 -0.00015 -0.00015 2.07111 A18 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A19 2.10696 -0.00001 0.00000 -0.00007 -0.00007 2.10689 A20 2.10709 0.00001 0.00000 0.00000 0.00000 2.10709 A21 2.06897 0.00001 0.00000 0.00007 0.00007 2.06903 A22 2.10697 -0.00001 0.00000 -0.00008 -0.00008 2.10689 A23 2.10708 0.00001 0.00000 0.00001 0.00001 2.10709 A24 2.06896 0.00001 0.00000 0.00007 0.00007 2.06903 D1 0.52464 0.00002 0.00000 0.00023 0.00023 0.52486 D2 2.67411 0.00000 0.00000 -0.00001 -0.00001 2.67409 D3 -1.58574 0.00001 0.00000 0.00008 0.00008 -1.58566 D4 -2.68549 0.00001 0.00000 -0.00006 -0.00006 -2.68555 D5 -0.53602 -0.00001 0.00000 -0.00030 -0.00030 -0.53632 D6 1.48731 0.00000 0.00000 -0.00021 -0.00021 1.48711 D7 -0.03365 0.00000 0.00000 -0.00011 -0.00011 -0.03376 D8 3.08741 0.00000 0.00000 -0.00012 -0.00012 3.08729 D9 -3.10523 0.00001 0.00000 0.00019 0.00019 -3.10504 D10 0.01583 0.00001 0.00000 0.00018 0.00018 0.01601 D11 -0.73632 -0.00001 0.00000 -0.00016 -0.00016 -0.73648 D12 1.36275 0.00000 0.00000 0.00009 0.00009 1.36283 D13 -2.89494 0.00000 0.00000 0.00020 0.00020 -2.89474 D14 -2.89487 0.00000 0.00000 0.00013 0.00013 -2.89474 D15 -0.79581 0.00001 0.00000 0.00039 0.00039 -0.79542 D16 1.22969 0.00001 0.00000 0.00050 0.00050 1.23019 D17 1.36278 0.00000 0.00000 0.00005 0.00005 1.36284 D18 -2.82134 0.00001 0.00000 0.00030 0.00030 -2.82103 D19 -0.79584 0.00001 0.00000 0.00042 0.00042 -0.79542 D20 0.52466 0.00002 0.00000 0.00021 0.00021 0.52487 D21 -2.68547 0.00001 0.00000 -0.00007 -0.00007 -2.68555 D22 -1.58569 0.00001 0.00000 0.00003 0.00003 -1.58566 D23 1.48736 0.00000 0.00000 -0.00025 -0.00025 1.48711 D24 2.67421 0.00000 0.00000 -0.00011 -0.00011 2.67410 D25 -0.53593 -0.00001 0.00000 -0.00039 -0.00039 -0.53632 D26 -0.03366 0.00000 0.00000 -0.00010 -0.00010 -0.03377 D27 3.08741 0.00000 0.00000 -0.00012 -0.00012 3.08729 D28 -3.10524 0.00001 0.00000 0.00019 0.00019 -3.10505 D29 0.01584 0.00001 0.00000 0.00017 0.00017 0.01601 D30 -0.24073 0.00000 0.00000 0.00008 0.00008 -0.24065 D31 2.92095 0.00000 0.00000 0.00010 0.00010 2.92104 D32 2.92094 0.00000 0.00000 0.00010 0.00010 2.92104 D33 -0.20056 0.00001 0.00000 0.00012 0.00012 -0.20045 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-6.251476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3434 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5399 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4673 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4018 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6743 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8054 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9129 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8702 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.42 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9474 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5309 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9658 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9153 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5295 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9489 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4179 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8711 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9642 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4009 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6745 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.806 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7198 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7271 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.543 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7205 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7268 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0594 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2149 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8564 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8674 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7119 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2168 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.928 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8958 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9167 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9071 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1881 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0796 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.868 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.864 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5963 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4562 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0816 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6507 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5982 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0609 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8664 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8532 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2195 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2207 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7065 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9288 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8956 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.917 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9073 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7929 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.358 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3576 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C6H8|CP2215|23-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.1567552215,0.3752125938,0.09437 82259|C,0.3203785494,0.315403107,-0.2239218355|C,1.05687285,1.59138605 53,0.2239538634|C,0.2669234672,2.8406500348,-0.0956238628|C,-1.0757914 033,2.8080177482,-0.1209494565|C,-1.7997553991,1.5544336287,0.11859876 46|H,-1.6978859904,-0.5574875822,0.2383987241|H,0.7838101494,-0.565093 9226,0.2365182594|H,1.2271683342,1.5557842198,1.3137574178|H,0.8043256 7,3.7755026504,-0.2396472073|H,-1.6504721232,3.7139286318,-0.300644443 6|H,-2.8717845134,1.5993546692,0.2973717168|H,0.4373045056,0.185130479 5,-1.3135511047|H,2.0515529051,1.6299779464,-0.2355788615||Version=EM6 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:52:55 2018.