Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. 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 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadien eOpt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- JHooton_cyclohexadieneOpt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.75023 2.0525 0. C 1.05258 3.26101 -0.0012 C -0.34225 3.26093 -0.00168 C -1.03985 2.05272 -0.00068 H 2.84991 2.05258 0.00063 H 1.60278 4.21315 -0.00126 H -0.89237 4.21321 -0.00263 H -2.13945 2.05291 -0.00086 C 1.05269 0.84475 0. H 1.36165 0.30979 0.87365 H 1.36172 0.30983 -0.87365 C -0.34247 0.84475 0. H -0.65135 0.31025 0.87395 H -0.65158 0.30939 -0.87335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,5) 1.0997 estimate D2E/DX2 ! ! R3 R(1,9) 1.3947 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3952 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.993 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9942 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.0128 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.994 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9811 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A10 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,12) 120.008 estimate D2E/DX2 ! ! A13 A(1,9,10) 106.7699 estimate D2E/DX2 ! ! A14 A(1,9,11) 106.7663 estimate D2E/DX2 ! ! A15 A(1,9,12) 120.0086 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7829 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7865 estimate D2E/DX2 ! ! A19 A(4,12,9) 119.9985 estimate D2E/DX2 ! ! A20 A(4,12,13) 106.7792 estimate D2E/DX2 ! ! A21 A(4,12,14) 106.7666 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7789 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7915 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9846 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.0151 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0341 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.9964 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -121.5433 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 121.4314 estimate D2E/DX2 ! ! D7 D(2,1,9,12) -0.0568 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 58.4754 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -58.5499 estimate D2E/DX2 ! ! D10 D(5,1,9,12) 179.9619 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0131 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.9995 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D15 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D16 D(2,3,4,12) -0.0376 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D18 D(7,3,4,12) 179.975 estimate D2E/DX2 ! ! D19 D(3,4,12,9) 0.0149 estimate D2E/DX2 ! ! D20 D(3,4,12,13) 121.4968 estimate D2E/DX2 ! ! D21 D(3,4,12,14) -121.4732 estimate D2E/DX2 ! ! D22 D(8,4,12,9) 179.9892 estimate D2E/DX2 ! ! D23 D(8,4,12,13) -58.5289 estimate D2E/DX2 ! ! D24 D(8,4,12,14) 58.5011 estimate D2E/DX2 ! ! D25 D(1,9,12,4) 0.0323 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -121.4497 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 121.5082 estimate D2E/DX2 ! ! D28 D(10,9,12,4) 121.5124 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0304 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0118 estimate D2E/DX2 ! ! D31 D(11,9,12,4) -121.4459 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.072 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.750232 2.052500 0.000000 2 6 0 1.052578 3.261009 -0.001199 3 6 0 -0.342247 3.260931 -0.001678 4 6 0 -1.039848 2.052725 -0.000682 5 1 0 2.849912 2.052580 0.000634 6 1 0 1.602778 4.213152 -0.001258 7 1 0 -0.892369 4.213212 -0.002631 8 1 0 -2.139452 2.052908 -0.000862 9 6 0 1.052694 0.844749 0.000000 10 1 0 1.361653 0.309793 0.873651 11 1 0 1.361717 0.309830 -0.873651 12 6 0 -0.342466 0.844749 0.000000 13 1 0 -0.651353 0.310245 0.873953 14 1 0 -0.651578 0.309388 -0.873349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.416356 1.394825 0.000000 4 C 2.790080 2.416236 1.395138 0.000000 5 H 1.099680 2.165806 3.413209 3.889760 0.000000 6 H 2.165678 1.099680 2.165606 3.413344 2.494678 7 H 3.413506 2.165528 1.099761 2.165516 4.321228 8 H 3.889684 3.412999 2.165471 1.099604 4.989364 9 C 1.394712 2.416260 2.789946 2.416183 2.165375 10 H 1.987785 3.093633 3.518336 3.093457 2.452423 11 H 1.987740 3.092927 3.517503 3.093101 2.452810 12 C 2.416205 2.790065 2.416183 1.394829 3.413229 13 H 3.093034 3.517994 3.093351 1.988002 4.007153 14 H 3.093520 3.518076 3.093073 1.987844 4.007867 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.320988 2.494420 0.000000 9 C 3.413024 3.889707 3.413128 0.000000 10 H 4.007470 4.591858 4.007613 1.070000 0.000000 11 H 4.006882 4.590857 4.007276 1.070000 1.747303 12 C 3.889745 3.413055 2.165365 1.395160 1.988332 13 H 4.591273 4.007448 2.452878 1.988282 2.013006 14 H 4.591518 4.006990 2.452522 1.988440 2.665541 11 12 13 14 11 H 0.000000 12 C 1.988377 0.000000 13 H 2.665816 1.070000 0.000000 14 H 2.013295 1.070000 1.747303 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 0.059013 1.395115 -0.000257 2 6 0 1.268003 0.698295 0.000065 3 6 0 1.268888 -0.696530 0.000201 4 6 0 0.061163 -1.394964 -0.000261 5 1 0 0.058334 2.494795 -0.000621 6 1 0 2.219766 1.249151 -0.000296 7 1 0 2.221548 -1.245995 0.000464 8 1 0 0.062104 -2.494568 -0.000352 9 6 0 -1.148257 0.696744 0.000276 10 1 0 -1.683935 1.005548 -0.872987 11 1 0 -1.682879 1.005183 0.874315 12 6 0 -1.147294 -0.698416 -0.000067 13 1 0 -1.682095 -1.007457 -0.873784 14 1 0 -1.681932 -1.008111 0.873518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4398982 5.3366413 2.7852523 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0105253642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.826558802651E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0041 ********************************************************************** 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) Virtual (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 -- -1.48862 -1.19529 -1.16997 -0.87485 -0.85064 Alpha occ. eigenvalues -- -0.65031 -0.61755 -0.60044 -0.56322 -0.51256 Alpha occ. eigenvalues -- -0.50168 -0.46524 -0.43044 -0.42463 -0.41674 Alpha occ. eigenvalues -- -0.30354 Alpha virt. eigenvalues -- 0.00398 0.07991 0.14280 0.14326 0.14913 Alpha virt. eigenvalues -- 0.16019 0.16104 0.17623 0.17927 0.18820 Alpha virt. eigenvalues -- 0.18853 0.18904 0.20052 0.21503 0.21656 Alpha virt. eigenvalues -- 0.22487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159507 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144691 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159504 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872086 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873336 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873357 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872107 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.120798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914803 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914791 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120784 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914809 0.000000 14 H 0.000000 0.914792 Mulliken charges: 1 1 C -0.159507 2 C -0.144691 3 C -0.144635 4 C -0.159504 5 H 0.127914 6 H 0.126664 7 H 0.126643 8 H 0.127893 9 C -0.120798 10 H 0.085197 11 H 0.085209 12 C -0.120784 13 H 0.085191 14 H 0.085208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031593 2 C -0.018027 3 C -0.017992 4 C -0.031610 9 C 0.049608 12 C 0.049615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5065 Y= -0.0001 Z= 0.0001 Tot= 0.5065 N-N= 1.340105253642D+02 E-N=-2.253271607594D+02 KE=-2.039716119571D+01 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 0.015939579 0.133514521 -0.000080151 2 6 0.072520655 -0.036298156 0.000091754 3 6 -0.072372259 -0.035986853 0.000026618 4 6 -0.015979903 0.133144840 -0.000124991 5 1 0.000125798 -0.000333425 0.000003253 6 1 -0.000589570 0.000099677 -0.000012991 7 1 0.000603355 0.000066757 0.000002713 8 1 -0.000188864 -0.000345242 0.000009304 9 6 0.075163041 -0.037124268 0.000010168 10 1 0.023075518 -0.029938249 0.037018321 11 1 0.023073148 -0.029934380 -0.037023643 12 6 -0.075213144 -0.037019504 0.000045425 13 1 -0.023089029 -0.029898693 0.037031356 14 1 -0.023068327 -0.029947025 -0.036997136 ------------------------------------------------------------------- Cartesian Forces: Max 0.133514521 RMS 0.042094943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153197420 RMS 0.030308202 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 -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04425 0.04675 0.06619 Eigenvalues --- 0.06828 0.10962 0.10966 0.11006 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33709 0.33718 0.33718 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42159 0.42249 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.19664924D-01 EMin= 2.15236862D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05696555 RMS(Int)= 0.00070138 Iteration 2 RMS(Cart)= 0.00091603 RMS(Int)= 0.00023959 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00023959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.03925 0.00000 -0.04608 -0.04629 2.59069 R2 2.07809 0.00013 0.00000 0.00018 0.00018 2.07827 R3 2.63562 0.09994 0.00000 0.11212 0.11231 2.74793 R4 2.63584 0.05611 0.00000 0.05473 0.05432 2.69016 R5 2.07809 -0.00021 0.00000 -0.00029 -0.00029 2.07780 R6 2.63643 -0.03895 0.00000 -0.04571 -0.04592 2.59051 R7 2.07825 -0.00024 0.00000 -0.00034 -0.00034 2.07791 R8 2.07795 0.00019 0.00000 0.00026 0.00026 2.07821 R9 2.63584 0.09980 0.00000 0.11201 0.11220 2.74804 R10 2.02201 0.05186 0.00000 0.06716 0.06716 2.08917 R11 2.02201 0.05186 0.00000 0.06717 0.06717 2.08917 R12 2.63647 0.15320 0.00000 0.17360 0.17400 2.81047 R13 2.02201 0.05185 0.00000 0.06715 0.06715 2.08916 R14 2.02201 0.05185 0.00000 0.06715 0.06715 2.08916 A1 2.09427 -0.00565 0.00000 -0.01003 -0.00998 2.08430 A2 2.09429 0.01200 0.00000 0.02163 0.02153 2.11582 A3 2.09462 -0.00635 0.00000 -0.01161 -0.01155 2.08306 A4 2.09429 0.01988 0.00000 0.01954 0.01884 2.11313 A5 2.09407 -0.00936 0.00000 -0.00844 -0.00810 2.08597 A6 2.09483 -0.01052 0.00000 -0.01110 -0.01075 2.08408 A7 2.09448 0.01985 0.00000 0.01950 0.01880 2.11328 A8 2.09459 -0.01050 0.00000 -0.01107 -0.01072 2.08388 A9 2.09411 -0.00935 0.00000 -0.00843 -0.00808 2.08603 A10 2.09426 -0.00562 0.00000 -0.00996 -0.00991 2.08435 A11 2.09440 0.01196 0.00000 0.02156 0.02145 2.11585 A12 2.09453 -0.00634 0.00000 -0.01160 -0.01154 2.08299 A13 1.86349 0.00680 0.00000 0.00500 0.00509 1.86858 A14 1.86342 0.00680 0.00000 0.00500 0.00509 1.86851 A15 2.09455 -0.03185 0.00000 -0.04113 -0.04033 2.05422 A16 1.91063 -0.00953 0.00000 -0.02092 -0.02119 1.88944 A17 1.86371 0.01390 0.00000 0.02542 0.02516 1.88888 A18 1.86378 0.01388 0.00000 0.02538 0.02512 1.88890 A19 2.09437 -0.03184 0.00000 -0.04110 -0.04030 2.05407 A20 1.86365 0.00678 0.00000 0.00494 0.00504 1.86868 A21 1.86343 0.00681 0.00000 0.00500 0.00510 1.86852 A22 1.86364 0.01392 0.00000 0.02546 0.02520 1.88885 A23 1.86386 0.01388 0.00000 0.02536 0.02511 1.88897 A24 1.91063 -0.00953 0.00000 -0.02092 -0.02119 1.88945 D1 -3.14132 0.00001 0.00000 0.00000 0.00000 -3.14133 D2 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00022 D3 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00056 D4 -3.14153 0.00001 0.00000 0.00001 0.00001 -3.14152 D5 -2.12133 -0.00215 0.00000 -0.00960 -0.00971 -2.13104 D6 2.11938 0.00216 0.00000 0.00964 0.00976 2.12914 D7 -0.00099 0.00002 0.00000 0.00005 0.00005 -0.00094 D8 1.02059 -0.00216 0.00000 -0.00963 -0.00974 1.01084 D9 -1.02189 0.00216 0.00000 0.00961 0.00973 -1.01216 D10 3.14093 0.00001 0.00000 0.00002 0.00002 3.14095 D11 0.00023 0.00001 0.00000 0.00001 0.00001 0.00024 D12 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D13 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14086 D14 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00052 D15 3.14138 -0.00001 0.00000 -0.00001 -0.00001 3.14137 D16 -0.00066 0.00000 0.00000 0.00004 0.00004 -0.00062 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 3.14116 0.00001 0.00000 0.00003 0.00003 3.14119 D19 0.00026 -0.00002 0.00000 -0.00006 -0.00006 0.00020 D20 2.12052 0.00215 0.00000 0.00961 0.00972 2.13024 D21 -2.12011 -0.00217 0.00000 -0.00965 -0.00977 -2.12987 D22 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14140 D23 -1.02152 0.00217 0.00000 0.00966 0.00978 -1.01175 D24 1.02104 -0.00215 0.00000 -0.00960 -0.00972 1.01132 D25 0.00056 -0.00001 0.00000 -0.00001 -0.00001 0.00056 D26 -2.11970 0.00134 0.00000 0.00043 0.00058 -2.11912 D27 2.12072 -0.00135 0.00000 -0.00045 -0.00060 2.12012 D28 2.12079 -0.00134 0.00000 -0.00042 -0.00057 2.12023 D29 0.00053 0.00001 0.00000 0.00002 0.00002 0.00055 D30 -2.04224 -0.00268 0.00000 -0.00086 -0.00116 -2.04340 D31 -2.11963 0.00134 0.00000 0.00044 0.00059 -2.11904 D32 2.04329 0.00269 0.00000 0.00088 0.00117 2.04447 D33 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 Item Value Threshold Converged? Maximum Force 0.153197 0.000450 NO RMS Force 0.030308 0.000300 NO Maximum Displacement 0.156602 0.001800 NO RMS Displacement 0.056904 0.001200 NO Predicted change in Energy=-5.735752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774608 2.094848 -0.000034 2 6 0 1.066992 3.269042 -0.001172 3 6 0 -0.356580 3.269011 -0.001663 4 6 0 -1.064268 2.094970 -0.000731 5 1 0 2.873923 2.126580 0.000576 6 1 0 1.606884 4.226891 -0.001247 7 1 0 -0.896344 4.226995 -0.002606 8 1 0 -2.163552 2.126761 -0.000931 9 6 0 1.098719 0.807329 0.000013 10 1 0 1.444484 0.259507 0.895870 11 1 0 1.444493 0.259513 -0.895846 12 6 0 -0.388518 0.807313 0.000024 13 1 0 -0.734223 0.259971 0.896190 14 1 0 -0.734363 0.259039 -0.895517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370932 0.000000 3 C 2.433234 1.423572 0.000000 4 C 2.838877 2.433252 1.370837 0.000000 5 H 1.099773 2.137808 3.426559 3.938319 0.000000 6 H 2.138630 1.099526 2.184657 3.417622 2.452896 7 H 3.417608 2.184574 1.099581 2.138628 4.315863 8 H 3.938290 3.426546 2.137728 1.099743 5.037476 9 C 1.454143 2.461917 2.859681 2.517247 2.211735 10 H 2.068841 3.162987 3.620292 3.235221 2.516110 11 H 2.068794 3.162312 3.619463 3.234814 2.516501 12 C 2.517313 2.859829 2.461906 1.454201 3.519089 13 H 3.234846 3.619964 3.162764 2.068965 4.159937 14 H 3.235278 3.620063 3.162535 2.068846 4.160580 6 7 8 9 10 6 H 0.000000 7 H 2.503229 0.000000 8 H 4.315870 2.452916 0.000000 9 C 3.457113 3.959090 3.518993 0.000000 10 H 4.070789 4.693367 4.160386 1.105542 0.000000 11 H 4.070229 4.692367 4.159986 1.105543 1.791715 12 C 3.959185 3.457184 2.211717 1.487237 2.112469 13 H 4.692827 4.070797 2.516488 2.112442 2.178707 14 H 4.693081 4.070406 2.516198 2.112531 2.820716 11 12 13 14 11 H 0.000000 12 C 2.112486 0.000000 13 H 2.821028 1.105536 0.000000 14 H 2.178857 1.105534 1.791707 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 0.100755 1.419352 -0.000251 2 6 0 1.274266 0.710603 0.000053 3 6 0 1.272862 -0.712968 0.000206 4 6 0 0.098139 -1.419523 -0.000229 5 1 0 0.133547 2.518636 -0.000617 6 1 0 2.232635 1.249571 -0.000287 7 1 0 2.230324 -1.253657 0.000477 8 1 0 0.128869 -2.518837 -0.000308 9 6 0 -1.187415 0.744706 0.000272 10 1 0 -1.735412 1.091212 -0.895192 11 1 0 -1.734390 1.090795 0.896523 12 6 0 -1.188867 -0.742531 -0.000092 13 1 0 -1.737049 -1.087494 -0.896030 14 1 0 -1.736966 -1.088060 0.895677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1700930 5.1338865 2.6638206 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1945880406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000006 0.000827 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.351115875476E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0017 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 -0.012342523 0.053798749 -0.000057871 2 6 0.034541382 -0.023625568 0.000062101 3 6 -0.034498609 -0.023478501 0.000023524 4 6 0.012325952 0.053660218 -0.000071200 5 1 -0.000547775 -0.003788656 0.000003794 6 1 -0.002002930 0.001550026 -0.000012646 7 1 0.002006250 0.001519666 0.000001892 8 1 0.000524802 -0.003785775 0.000009567 9 6 0.015979013 -0.006773757 0.000008234 10 1 0.006952503 -0.010593102 0.011073686 11 1 0.006952939 -0.010592667 -0.011076623 12 6 -0.015980448 -0.006713455 0.000024620 13 1 -0.006961927 -0.010578419 0.011081283 14 1 -0.006948630 -0.010598760 -0.011070363 ------------------------------------------------------------------- Cartesian Forces: Max 0.053798749 RMS 0.016436816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032521786 RMS 0.009094376 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= -4.75D-02 DEPred=-5.74D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0361D-01 Trust test= 8.29D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04539 0.04771 0.06605 Eigenvalues --- 0.06845 0.10721 0.10751 0.10829 0.13001 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.21861 Eigenvalues --- 0.22000 0.22103 0.33708 0.33716 0.33718 Eigenvalues --- 0.33725 0.37230 0.37230 0.37230 0.37827 Eigenvalues --- 0.42292 0.42917 0.45092 0.46451 0.46476 Eigenvalues --- 0.67342 RFO step: Lambda=-5.38097758D-03 EMin= 2.15236202D-02 Quartic linear search produced a step of 0.49523. Iteration 1 RMS(Cart)= 0.02899168 RMS(Int)= 0.00047486 Iteration 2 RMS(Cart)= 0.00052698 RMS(Int)= 0.00025560 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59069 -0.02691 -0.02292 -0.05261 -0.07577 2.51492 R2 2.07827 -0.00066 0.00009 -0.00301 -0.00292 2.07535 R3 2.74793 0.02597 0.05562 -0.00182 0.05400 2.80193 R4 2.69016 0.01701 0.02690 0.00613 0.03258 2.72274 R5 2.07780 0.00037 -0.00014 0.00183 0.00169 2.07949 R6 2.59051 -0.02681 -0.02274 -0.05250 -0.07548 2.51503 R7 2.07791 0.00034 -0.00017 0.00175 0.00158 2.07949 R8 2.07821 -0.00063 0.00013 -0.00298 -0.00285 2.07537 R9 2.74804 0.02593 0.05556 -0.00185 0.05391 2.80195 R10 2.08917 0.01640 0.03326 0.01177 0.04503 2.13420 R11 2.08917 0.01640 0.03326 0.01178 0.04504 2.13422 R12 2.81047 0.03252 0.08617 -0.02592 0.06071 2.87118 R13 2.08916 0.01640 0.03326 0.01178 0.04504 2.13420 R14 2.08916 0.01640 0.03325 0.01179 0.04504 2.13420 A1 2.08430 0.00016 -0.00494 0.01977 0.01491 2.09921 A2 2.11582 0.00751 0.01066 0.02988 0.04039 2.15622 A3 2.08306 -0.00767 -0.00572 -0.04966 -0.05530 2.02776 A4 2.11313 0.00333 0.00933 -0.01336 -0.00484 2.10829 A5 2.08597 0.00094 -0.00401 0.02904 0.02543 2.11140 A6 2.08408 -0.00427 -0.00532 -0.01567 -0.02059 2.06349 A7 2.11328 0.00331 0.00931 -0.01347 -0.00497 2.10831 A8 2.08388 -0.00424 -0.00531 -0.01552 -0.02042 2.06346 A9 2.08603 0.00094 -0.00400 0.02899 0.02539 2.11142 A10 2.08435 0.00017 -0.00491 0.01974 0.01491 2.09926 A11 2.11585 0.00749 0.01062 0.02985 0.04032 2.15617 A12 2.08299 -0.00766 -0.00572 -0.04959 -0.05524 2.02775 A13 1.86858 0.00348 0.00252 0.01600 0.01856 1.88714 A14 1.86851 0.00348 0.00252 0.01597 0.01853 1.88705 A15 2.05422 -0.01083 -0.01997 -0.01651 -0.03552 2.01870 A16 1.88944 -0.00364 -0.01050 -0.02128 -0.03197 1.85747 A17 1.88888 0.00382 0.01246 0.00221 0.01459 1.90347 A18 1.88890 0.00382 0.01244 0.00215 0.01451 1.90341 A19 2.05407 -0.01081 -0.01996 -0.01639 -0.03539 2.01868 A20 1.86868 0.00346 0.00249 0.01590 0.01844 1.88712 A21 1.86852 0.00347 0.00252 0.01595 0.01851 1.88704 A22 1.88885 0.00383 0.01248 0.00226 0.01466 1.90351 A23 1.88897 0.00381 0.01243 0.00208 0.01443 1.90340 A24 1.88945 -0.00364 -0.01049 -0.02128 -0.03196 1.85749 D1 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14141 D2 -0.00022 0.00001 0.00002 0.00028 0.00031 0.00008 D3 0.00056 -0.00001 -0.00002 -0.00035 -0.00037 0.00019 D4 -3.14152 0.00000 0.00001 0.00002 0.00002 -3.14149 D5 -2.13104 -0.00040 -0.00481 -0.00421 -0.00903 -2.14007 D6 2.12914 0.00041 0.00483 0.00471 0.00955 2.13868 D7 -0.00094 0.00001 0.00002 0.00030 0.00032 -0.00062 D8 1.01084 -0.00040 -0.00483 -0.00448 -0.00931 1.00153 D9 -1.01216 0.00040 0.00482 0.00443 0.00927 -1.00289 D10 3.14095 0.00000 0.00001 0.00002 0.00004 3.14098 D11 0.00024 0.00000 0.00001 0.00003 0.00004 0.00028 D12 -3.14156 0.00000 0.00001 0.00012 0.00013 -3.14144 D13 -3.14086 -0.00001 -0.00002 -0.00035 -0.00036 -3.14122 D14 0.00052 0.00000 -0.00001 -0.00026 -0.00027 0.00025 D15 3.14137 0.00000 -0.00001 -0.00007 -0.00008 3.14129 D16 -0.00062 0.00001 0.00002 0.00033 0.00036 -0.00026 D17 -0.00001 0.00000 -0.00001 -0.00016 -0.00017 -0.00018 D18 3.14119 0.00001 0.00002 0.00025 0.00027 3.14146 D19 0.00020 -0.00001 -0.00003 -0.00036 -0.00039 -0.00019 D20 2.13024 0.00040 0.00482 0.00422 0.00905 2.13929 D21 -2.12987 -0.00041 -0.00484 -0.00474 -0.00959 -2.13946 D22 3.14140 0.00000 0.00000 0.00006 0.00005 3.14144 D23 -1.01175 0.00041 0.00484 0.00464 0.00948 -1.00226 D24 1.01132 -0.00040 -0.00481 -0.00432 -0.00915 1.00217 D25 0.00056 0.00000 0.00000 0.00004 0.00004 0.00059 D26 -2.11912 -0.00010 0.00029 -0.01141 -0.01106 -2.13018 D27 2.12012 0.00010 -0.00030 0.01141 0.01105 2.13117 D28 2.12023 0.00010 -0.00028 0.01149 0.01114 2.13136 D29 0.00055 0.00000 0.00001 0.00004 0.00004 0.00059 D30 -2.04340 0.00019 -0.00057 0.02286 0.02215 -2.02124 D31 -2.11904 -0.00010 0.00029 -0.01133 -0.01097 -2.13002 D32 2.04447 -0.00019 0.00058 -0.02278 -0.02207 2.02240 D33 0.00052 0.00000 0.00000 0.00004 0.00004 0.00056 Item Value Threshold Converged? Maximum Force 0.032522 0.000450 NO RMS Force 0.009094 0.000300 NO Maximum Displacement 0.074069 0.001800 NO RMS Displacement 0.028939 0.001200 NO Predicted change in Energy=-6.197198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.756953 2.131567 -0.000177 2 6 0 1.075628 3.274773 -0.001028 3 6 0 -0.365184 3.274831 -0.001581 4 6 0 -1.046648 2.131639 -0.000934 5 1 0 2.855136 2.141499 0.000408 6 1 0 1.596166 4.244290 -0.001240 7 1 0 -0.885613 4.244405 -0.002430 8 1 0 -2.144840 2.141623 -0.001074 9 6 0 1.114801 0.795121 0.000029 10 1 0 1.483621 0.228255 0.904527 11 1 0 1.483540 0.228119 -0.904424 12 6 0 -0.404561 0.795149 0.000049 13 1 0 -0.773419 0.228843 0.904877 14 1 0 -0.773326 0.227656 -0.904074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330836 0.000000 3 C 2.410501 1.440811 0.000000 4 C 2.803600 2.410562 1.330895 0.000000 5 H 1.098228 2.109730 3.413928 3.901796 0.000000 6 H 2.118833 1.100420 2.187862 3.383454 2.450865 7 H 3.383377 2.187842 1.100419 2.118895 4.291319 8 H 3.901806 3.414007 2.109820 1.098238 4.999976 9 C 1.482716 2.479962 2.887788 2.541288 2.200341 10 H 2.125040 3.204335 3.677056 3.293174 2.521704 11 H 2.124977 3.203844 3.676324 3.292649 2.522106 12 C 2.541290 2.887819 2.479995 1.482728 3.526795 13 H 3.292758 3.676592 3.204117 2.125036 4.200325 14 H 3.293056 3.676825 3.204114 2.124975 4.200788 6 7 8 9 10 6 H 0.000000 7 H 2.481778 0.000000 8 H 4.291426 2.450990 0.000000 9 C 3.482597 3.987383 3.526801 0.000000 10 H 4.118449 4.750295 4.200812 1.129372 0.000000 11 H 4.118016 4.749424 4.200319 1.129378 1.808951 12 C 3.987416 3.482641 2.200355 1.519362 2.169028 13 H 4.749715 4.118317 2.521957 2.169054 2.257040 14 H 4.750047 4.118233 2.521850 2.168973 2.892205 11 12 13 14 11 H 0.000000 12 C 2.168991 0.000000 13 H 2.892652 1.129368 0.000000 14 H 2.256866 1.129369 1.808951 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 0.129716 1.401743 -0.000129 2 6 0 1.272682 0.720015 -0.000050 3 6 0 1.272233 -0.720796 0.000156 4 6 0 0.128800 -1.401857 -0.000048 5 1 0 0.140036 2.499923 -0.000454 6 1 0 2.242383 1.240211 -0.000228 7 1 0 2.241623 -1.241567 0.000364 8 1 0 0.138396 -2.500053 -0.000177 9 6 0 -1.206956 0.760063 0.000222 10 1 0 -1.774173 1.129301 -0.903885 11 1 0 -1.773346 1.128784 0.905065 12 6 0 -1.207464 -0.759299 -0.000164 13 1 0 -1.774381 -1.127739 -0.904779 14 1 0 -1.774605 -1.128082 0.904172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1780396 5.0372918 2.6413700 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7729630836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000009 -0.000306 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.286340511354E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0014 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 0.007434981 -0.013915297 0.000014161 2 6 -0.000610291 0.014673668 -0.000010357 3 6 0.000559878 0.014611691 -0.000004798 4 6 -0.007388316 -0.013850406 0.000009462 5 1 0.002664800 -0.002618007 -0.000001066 6 1 -0.001323795 0.001471618 -0.000001762 7 1 0.001319693 0.001467347 0.000000560 8 1 -0.002653231 -0.002612080 -0.000003726 9 6 0.003477791 -0.002164196 0.000000280 10 1 -0.000658383 0.001272735 -0.002188551 11 1 -0.000653319 0.001270510 0.002188420 12 6 -0.003480781 -0.002144935 -0.000001868 13 1 0.000658362 0.001271142 -0.002186462 14 1 0.000652611 0.001266212 0.002185706 ------------------------------------------------------------------- Cartesian Forces: Max 0.014673668 RMS 0.004931134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018568718 RMS 0.003506243 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 1 2 3 DE= -6.48D-03 DEPred=-6.20D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7796D-01 Trust test= 1.05D+00 RLast= 2.26D-01 DXMaxT set to 6.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04623 0.04821 0.06604 Eigenvalues --- 0.06773 0.10503 0.10542 0.10593 0.12835 Eigenvalues --- 0.14757 0.16000 0.16000 0.16001 0.21637 Eigenvalues --- 0.22000 0.22008 0.33659 0.33712 0.33721 Eigenvalues --- 0.33731 0.37230 0.37230 0.37230 0.37616 Eigenvalues --- 0.42190 0.44037 0.46448 0.46467 0.52910 Eigenvalues --- 0.58125 RFO step: Lambda=-1.33969651D-03 EMin= 2.15228091D-02 Quartic linear search produced a step of -0.14365. Iteration 1 RMS(Cart)= 0.01248300 RMS(Int)= 0.00008059 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00002610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51492 0.01857 0.01088 0.02046 0.03137 2.54629 R2 2.07535 0.00264 0.00042 0.00622 0.00663 2.08199 R3 2.80193 0.00005 -0.00776 0.01094 0.00316 2.80509 R4 2.72274 0.00724 -0.00468 0.02174 0.01711 2.73985 R5 2.07949 0.00067 -0.00024 0.00204 0.00180 2.08129 R6 2.51503 0.01848 0.01084 0.02032 0.03118 2.54621 R7 2.07949 0.00067 -0.00023 0.00201 0.00179 2.08128 R8 2.07537 0.00263 0.00041 0.00620 0.00661 2.08198 R9 2.80195 0.00005 -0.00774 0.01091 0.00314 2.80509 R10 2.13420 -0.00261 -0.00647 0.00322 -0.00325 2.13096 R11 2.13422 -0.00260 -0.00647 0.00323 -0.00324 2.13098 R12 2.87118 0.00309 -0.00872 0.01772 0.00895 2.88013 R13 2.13420 -0.00260 -0.00647 0.00323 -0.00324 2.13095 R14 2.13420 -0.00260 -0.00647 0.00324 -0.00323 2.13097 A1 2.09921 0.00316 -0.00214 0.01918 0.01703 2.11624 A2 2.15622 -0.00084 -0.00580 0.00475 -0.00104 2.15518 A3 2.02776 -0.00232 0.00794 -0.02393 -0.01599 2.01177 A4 2.10829 -0.00202 0.00070 -0.00420 -0.00342 2.10487 A5 2.11140 0.00295 -0.00365 0.01698 0.01329 2.12469 A6 2.06349 -0.00093 0.00296 -0.01278 -0.00987 2.05362 A7 2.10831 -0.00202 0.00071 -0.00424 -0.00344 2.10487 A8 2.06346 -0.00092 0.00293 -0.01271 -0.00982 2.05364 A9 2.11142 0.00294 -0.00365 0.01695 0.01326 2.12468 A10 2.09926 0.00314 -0.00214 0.01912 0.01697 2.11623 A11 2.15617 -0.00082 -0.00579 0.00479 -0.00099 2.15519 A12 2.02775 -0.00233 0.00793 -0.02391 -0.01598 2.01177 A13 1.88714 -0.00097 -0.00267 0.00147 -0.00119 1.88595 A14 1.88705 -0.00097 -0.00266 0.00148 -0.00119 1.88586 A15 2.01870 0.00284 0.00510 -0.00058 0.00442 2.02312 A16 1.85747 0.00023 0.00459 -0.00833 -0.00373 1.85374 A17 1.90347 -0.00065 -0.00210 0.00257 0.00047 1.90394 A18 1.90341 -0.00065 -0.00208 0.00258 0.00049 1.90390 A19 2.01868 0.00285 0.00508 -0.00052 0.00446 2.02315 A20 1.88712 -0.00098 -0.00265 0.00143 -0.00122 1.88591 A21 1.88704 -0.00097 -0.00266 0.00149 -0.00117 1.88587 A22 1.90351 -0.00066 -0.00211 0.00257 0.00046 1.90397 A23 1.90340 -0.00065 -0.00207 0.00255 0.00048 1.90387 A24 1.85749 0.00023 0.00459 -0.00833 -0.00374 1.85375 D1 -3.14141 0.00000 0.00001 -0.00004 -0.00002 -3.14144 D2 0.00008 0.00000 -0.00004 0.00004 0.00000 0.00008 D3 0.00019 0.00000 0.00005 -0.00007 -0.00002 0.00017 D4 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D5 -2.14007 -0.00036 0.00130 -0.00401 -0.00272 -2.14279 D6 2.13868 0.00037 -0.00137 0.00422 0.00285 2.14154 D7 -0.00062 0.00000 -0.00005 0.00010 0.00005 -0.00057 D8 1.00153 -0.00036 0.00134 -0.00405 -0.00271 0.99882 D9 -1.00289 0.00037 -0.00133 0.00419 0.00286 -1.00004 D10 3.14098 0.00000 -0.00001 0.00006 0.00006 3.14104 D11 0.00028 0.00000 -0.00001 -0.00007 -0.00007 0.00021 D12 -3.14144 0.00000 -0.00002 0.00001 0.00000 -3.14144 D13 -3.14122 0.00000 0.00005 -0.00014 -0.00009 -3.14131 D14 0.00025 0.00000 0.00004 -0.00006 -0.00002 0.00022 D15 3.14129 0.00000 0.00001 0.00008 0.00009 3.14138 D16 -0.00026 0.00000 -0.00005 0.00017 0.00012 -0.00014 D17 -0.00018 0.00000 0.00002 -0.00001 0.00002 -0.00016 D18 3.14146 0.00000 -0.00004 0.00009 0.00005 3.14151 D19 -0.00019 0.00000 0.00006 -0.00013 -0.00008 -0.00026 D20 2.13929 0.00036 -0.00130 0.00398 0.00269 2.14198 D21 -2.13946 -0.00037 0.00138 -0.00427 -0.00290 -2.14236 D22 3.14144 0.00000 -0.00001 -0.00004 -0.00005 3.14140 D23 -1.00226 0.00036 -0.00136 0.00408 0.00272 -0.99955 D24 1.00217 -0.00037 0.00131 -0.00418 -0.00287 0.99930 D25 0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00059 D26 -2.13018 -0.00022 0.00159 -0.00353 -0.00194 -2.13212 D27 2.13117 0.00023 -0.00159 0.00359 0.00200 2.13317 D28 2.13136 0.00022 -0.00160 0.00354 0.00194 2.13331 D29 0.00059 0.00000 -0.00001 0.00001 0.00001 0.00060 D30 -2.02124 0.00045 -0.00318 0.00713 0.00395 -2.01730 D31 -2.13002 -0.00022 0.00158 -0.00355 -0.00198 -2.13199 D32 2.02240 -0.00045 0.00317 -0.00708 -0.00391 2.01849 D33 0.00056 0.00000 -0.00001 0.00004 0.00003 0.00059 Item Value Threshold Converged? Maximum Force 0.018569 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.047690 0.001800 NO RMS Displacement 0.012472 0.001200 NO Predicted change in Energy=-8.604580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766006 2.128821 -0.000190 2 6 0 1.080134 3.288634 -0.001020 3 6 0 -0.369733 3.288679 -0.001541 4 6 0 -1.055652 2.128942 -0.000964 5 1 0 2.867674 2.116263 0.000357 6 1 0 1.591511 4.264087 -0.001257 7 1 0 -0.881062 4.264151 -0.002361 8 1 0 -2.157316 2.116462 -0.001147 9 6 0 1.117182 0.793743 0.000033 10 1 0 1.485919 0.226079 0.901917 11 1 0 1.485877 0.225894 -0.901764 12 6 0 -0.406918 0.793816 0.000038 13 1 0 -0.775729 0.226733 0.902255 14 1 0 -0.775640 0.225465 -0.901427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.430361 1.449866 0.000000 4 C 2.821659 2.430322 1.347396 0.000000 5 H 1.101739 2.137699 3.443162 3.923347 0.000000 6 H 2.142385 1.101370 2.190411 3.400929 2.498348 7 H 3.400972 2.190416 1.101364 2.142335 4.320469 8 H 3.923342 3.443119 2.137650 1.101734 5.024990 9 C 1.484387 2.495167 2.904415 2.550288 2.193919 10 H 2.124305 3.218572 3.693129 3.300859 2.508955 11 H 2.124250 3.218127 3.692471 3.300364 2.509319 12 C 2.550262 2.904383 2.495141 1.484392 3.531546 13 H 3.300419 3.692610 3.218259 2.124279 4.202158 14 H 3.300751 3.692916 3.218359 2.124256 4.202626 6 7 8 9 10 6 H 0.000000 7 H 2.472574 0.000000 8 H 4.320417 2.498278 0.000000 9 C 3.502611 4.004587 3.531561 0.000000 10 H 4.139129 4.767216 4.202646 1.127654 0.000000 11 H 4.138729 4.766429 4.202167 1.127664 1.803680 12 C 4.004561 3.502577 2.193920 1.524100 2.172221 13 H 4.766591 4.138860 2.509181 2.172238 2.261649 14 H 4.766988 4.138890 2.509063 2.172175 2.892524 11 12 13 14 11 H 0.000000 12 C 2.172200 0.000000 13 H 2.892982 1.127653 0.000000 14 H 2.261517 1.127659 1.803682 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 0.123875 1.410873 -0.000111 2 6 0 1.283873 0.725311 -0.000050 3 6 0 1.284307 -0.724555 0.000123 4 6 0 0.124754 -1.410786 -0.000014 5 1 0 0.111021 2.512537 -0.000387 6 1 0 2.259189 1.236951 -0.000199 7 1 0 2.259916 -1.235623 0.000312 8 1 0 0.112570 -2.512453 -0.000089 9 6 0 -1.211029 0.761690 0.000206 10 1 0 -1.779262 1.130491 -0.901293 11 1 0 -1.778506 1.130016 0.902387 12 6 0 -1.210547 -0.762410 -0.000165 13 1 0 -1.778000 -1.131157 -0.902175 14 1 0 -1.778328 -1.131501 0.901507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1276901 4.9837294 2.6130318 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4045762336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000311 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.280956868534E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0014 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 -0.004563767 0.004145419 0.000000147 2 6 0.001298546 -0.006182096 0.000003579 3 6 -0.001265254 -0.006142252 0.000004538 4 6 0.004539933 0.004095742 0.000001668 5 1 -0.000733008 -0.000017526 -0.000003684 6 1 -0.000782375 -0.001111291 0.000000118 7 1 0.000782808 -0.001104415 0.000002590 8 1 0.000727423 -0.000020778 -0.000003965 9 6 -0.000244912 0.001284089 -0.000002986 10 1 -0.000722651 0.000944196 -0.001107505 11 1 -0.000719925 0.000943573 0.001109188 12 6 0.000241003 0.001281332 -0.000006594 13 1 0.000722775 0.000942620 -0.001105803 14 1 0.000719403 0.000941387 0.001108708 ------------------------------------------------------------------- Cartesian Forces: Max 0.006182096 RMS 0.002031495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008145453 RMS 0.001659949 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 1 2 3 4 DE= -5.38D-04 DEPred=-8.60D-04 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.1402D+00 1.9739D-01 Trust test= 6.26D-01 RLast= 6.58D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04601 0.04799 0.06592 Eigenvalues --- 0.06773 0.10546 0.10576 0.10635 0.12871 Eigenvalues --- 0.13956 0.16000 0.16000 0.16006 0.21797 Eigenvalues --- 0.22000 0.22005 0.33610 0.33713 0.33722 Eigenvalues --- 0.33890 0.37230 0.37230 0.37230 0.37902 Eigenvalues --- 0.42230 0.44232 0.46446 0.46455 0.56107 Eigenvalues --- 0.83346 RFO step: Lambda=-8.48149350D-05 EMin= 2.15224155D-02 Quartic linear search produced a step of -0.26984. Iteration 1 RMS(Cart)= 0.00373435 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54629 -0.00815 -0.00847 -0.00099 -0.00946 2.53683 R2 2.08199 -0.00073 -0.00179 0.00062 -0.00117 2.08081 R3 2.80509 -0.00356 -0.00085 -0.00408 -0.00493 2.80016 R4 2.73985 -0.00315 -0.00462 0.00007 -0.00454 2.73531 R5 2.08129 -0.00135 -0.00048 -0.00227 -0.00275 2.07854 R6 2.54621 -0.00809 -0.00841 -0.00095 -0.00937 2.53684 R7 2.08128 -0.00134 -0.00048 -0.00226 -0.00274 2.07854 R8 2.08198 -0.00073 -0.00178 0.00062 -0.00116 2.08081 R9 2.80509 -0.00357 -0.00085 -0.00409 -0.00493 2.80016 R10 2.13096 -0.00160 0.00088 -0.00419 -0.00332 2.12764 R11 2.13098 -0.00160 0.00087 -0.00419 -0.00332 2.12766 R12 2.88013 -0.00332 -0.00242 -0.00096 -0.00337 2.87676 R13 2.13095 -0.00160 0.00087 -0.00419 -0.00331 2.12764 R14 2.13097 -0.00160 0.00087 -0.00419 -0.00332 2.12765 A1 2.11624 0.00020 -0.00460 0.00495 0.00036 2.11660 A2 2.15518 -0.00034 0.00028 -0.00218 -0.00190 2.15327 A3 2.01177 0.00014 0.00432 -0.00277 0.00155 2.01332 A4 2.10487 0.00071 0.00092 0.00079 0.00171 2.10658 A5 2.12469 -0.00017 -0.00359 0.00310 -0.00049 2.12421 A6 2.05362 -0.00054 0.00266 -0.00388 -0.00122 2.05240 A7 2.10487 0.00071 0.00093 0.00079 0.00171 2.10658 A8 2.05364 -0.00054 0.00265 -0.00389 -0.00124 2.05239 A9 2.12468 -0.00017 -0.00358 0.00311 -0.00047 2.12421 A10 2.11623 0.00020 -0.00458 0.00496 0.00038 2.11661 A11 2.15519 -0.00035 0.00027 -0.00218 -0.00192 2.15327 A12 2.01177 0.00014 0.00431 -0.00277 0.00154 2.01331 A13 1.88595 0.00015 0.00032 -0.00084 -0.00052 1.88543 A14 1.88586 0.00015 0.00032 -0.00083 -0.00051 1.88535 A15 2.02312 -0.00036 -0.00119 0.00141 0.00022 2.02334 A16 1.85374 0.00014 0.00101 0.00102 0.00203 1.85577 A17 1.90394 -0.00002 -0.00013 -0.00039 -0.00052 1.90342 A18 1.90390 -0.00002 -0.00013 -0.00037 -0.00050 1.90340 A19 2.02315 -0.00038 -0.00120 0.00139 0.00019 2.02333 A20 1.88591 0.00016 0.00033 -0.00084 -0.00051 1.88540 A21 1.88587 0.00016 0.00032 -0.00081 -0.00049 1.88537 A22 1.90397 -0.00002 -0.00012 -0.00040 -0.00052 1.90345 A23 1.90387 -0.00002 -0.00013 -0.00037 -0.00049 1.90338 A24 1.85375 0.00014 0.00101 0.00102 0.00203 1.85578 D1 -3.14144 0.00000 0.00001 -0.00004 -0.00003 -3.14147 D2 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D3 0.00017 0.00000 0.00001 0.00000 0.00000 0.00018 D4 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D5 -2.14279 0.00016 0.00073 0.00021 0.00094 -2.14185 D6 2.14154 -0.00016 -0.00077 -0.00014 -0.00091 2.14063 D7 -0.00057 0.00000 -0.00001 0.00002 0.00000 -0.00057 D8 0.99882 0.00016 0.00073 0.00024 0.00097 0.99979 D9 -1.00004 -0.00016 -0.00077 -0.00011 -0.00088 -1.00092 D10 3.14104 0.00000 -0.00002 0.00005 0.00003 3.14107 D11 0.00021 0.00000 0.00002 -0.00003 -0.00001 0.00020 D12 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D13 -3.14131 0.00000 0.00002 -0.00003 0.00000 -3.14132 D14 0.00022 0.00000 0.00001 -0.00001 -0.00001 0.00021 D15 3.14138 0.00000 -0.00002 0.00006 0.00004 3.14141 D16 -0.00014 0.00000 -0.00003 0.00004 0.00001 -0.00014 D17 -0.00016 0.00000 -0.00001 0.00005 0.00004 -0.00011 D18 3.14151 0.00000 -0.00001 0.00003 0.00001 3.14152 D19 -0.00026 0.00000 0.00002 -0.00002 0.00000 -0.00027 D20 2.14198 -0.00016 -0.00073 -0.00023 -0.00096 2.14102 D21 -2.14236 0.00016 0.00078 0.00013 0.00091 -2.14145 D22 3.14140 0.00000 0.00001 -0.00005 -0.00003 3.14136 D23 -0.99955 -0.00016 -0.00073 -0.00025 -0.00099 -1.00053 D24 0.99930 0.00016 0.00077 0.00010 0.00088 1.00018 D25 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D26 -2.13212 0.00008 0.00052 0.00043 0.00095 -2.13117 D27 2.13317 -0.00007 -0.00054 -0.00037 -0.00091 2.13226 D28 2.13331 -0.00008 -0.00052 -0.00042 -0.00094 2.13236 D29 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D30 -2.01730 -0.00015 -0.00107 -0.00079 -0.00185 -2.01915 D31 -2.13199 0.00007 0.00053 0.00038 0.00092 -2.13107 D32 2.01849 0.00015 0.00106 0.00081 0.00187 2.02036 D33 0.00059 0.00000 -0.00001 0.00001 0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.008145 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.011741 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-1.245125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764233 2.128750 -0.000189 2 6 0 1.078943 3.283090 -0.001013 3 6 0 -0.368519 3.283140 -0.001531 4 6 0 -1.053897 2.128844 -0.000965 5 1 0 2.865297 2.117682 0.000329 6 1 0 1.588459 4.257874 -0.001246 7 1 0 -0.877961 4.257965 -0.002337 8 1 0 -2.154961 2.117844 -0.001183 9 6 0 1.116280 0.796148 0.000029 10 1 0 1.483898 0.230117 0.901202 11 1 0 1.483873 0.229921 -0.901042 12 6 0 -0.406035 0.796197 0.000032 13 1 0 -0.773711 0.230744 0.901544 14 1 0 -0.773646 0.229452 -0.900703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342432 0.000000 3 C 2.425129 1.447462 0.000000 4 C 2.818130 2.425137 1.342440 0.000000 5 H 1.101119 2.132894 3.437421 3.919210 0.000000 6 H 2.136368 1.099914 2.186291 3.393349 2.492136 7 H 3.393339 2.186288 1.099916 2.136378 4.311937 8 H 3.919210 3.437432 2.132907 1.101120 5.020258 9 C 1.481780 2.487222 2.896508 2.546713 2.192148 10 H 2.120354 3.209147 3.683385 3.295371 2.506539 11 H 2.120304 3.208716 3.682747 3.294894 2.506878 12 C 2.546716 2.896514 2.487227 1.481781 3.528162 13 H 3.294953 3.682900 3.208871 2.120333 4.197035 14 H 3.295313 3.683237 3.208995 2.120320 4.197520 6 7 8 9 10 6 H 0.000000 7 H 2.466421 0.000000 8 H 4.311952 2.492157 0.000000 9 C 3.493781 3.995144 3.528158 0.000000 10 H 4.128943 4.755872 4.197512 1.125898 0.000000 11 H 4.128557 4.755110 4.197037 1.125907 1.802244 12 C 3.995149 3.493788 2.192144 1.522314 2.168962 13 H 4.755277 4.128726 2.506774 2.168981 2.257609 14 H 4.755707 4.128784 2.506629 2.168936 2.888489 11 12 13 14 11 H 0.000000 12 C 2.168952 0.000000 13 H 2.888946 1.125899 0.000000 14 H 2.257520 1.125905 1.802248 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 0.125053 1.409056 -0.000111 2 6 0 1.279327 0.723655 -0.000049 3 6 0 1.279239 -0.723807 0.000120 4 6 0 0.124877 -1.409074 -0.000013 5 1 0 0.114090 2.510120 -0.000357 6 1 0 2.254161 1.233078 -0.000199 7 1 0 2.254015 -1.233343 0.000299 8 1 0 0.113771 -2.510138 -0.000054 9 6 0 -1.207611 0.761230 0.000205 10 1 0 -1.774073 1.129119 -0.900586 11 1 0 -1.773336 1.128661 0.901658 12 6 0 -1.207708 -0.761084 -0.000164 13 1 0 -1.773664 -1.128490 -0.901471 14 1 0 -1.774022 -1.128858 0.900777 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1410766 5.0131277 2.6244419 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5689349816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000182 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279621585594E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0014 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 -0.000465058 0.000376296 0.000000718 2 6 0.000557050 -0.000432217 0.000001754 3 6 -0.000563677 -0.000438523 0.000001895 4 6 0.000470725 0.000384218 -0.000000427 5 1 -0.000031125 -0.000206328 -0.000002103 6 1 -0.000212498 0.000176506 -0.000000513 7 1 0.000212185 0.000175078 0.000001036 8 1 0.000031905 -0.000204985 -0.000002567 9 6 -0.000103637 -0.000176910 -0.000001924 10 1 -0.000238332 0.000130560 -0.000204775 11 1 -0.000236645 0.000130526 0.000206583 12 6 0.000104057 -0.000173901 -0.000003518 13 1 0.000238298 0.000130525 -0.000203799 14 1 0.000236752 0.000129154 0.000207640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563677 RMS 0.000244883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786965 RMS 0.000168407 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 1 2 3 4 5 DE= -1.34D-04 DEPred=-1.25D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.1402D+00 5.7633D-02 Trust test= 1.07D+00 RLast= 1.92D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04604 0.04803 0.06595 Eigenvalues --- 0.06743 0.10544 0.10573 0.10653 0.12868 Eigenvalues --- 0.13247 0.15974 0.16000 0.16000 0.21959 Eigenvalues --- 0.22000 0.22009 0.33676 0.33713 0.33722 Eigenvalues --- 0.34023 0.37189 0.37230 0.37230 0.37230 Eigenvalues --- 0.42226 0.44171 0.46453 0.47252 0.55086 Eigenvalues --- 0.79476 RFO step: Lambda=-6.25710564D-06 EMin= 2.15223979D-02 Quartic linear search produced a step of 0.06075. Iteration 1 RMS(Cart)= 0.00103112 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53683 -0.00037 -0.00057 -0.00017 -0.00075 2.53608 R2 2.08081 -0.00003 -0.00007 0.00004 -0.00004 2.08078 R3 2.80016 -0.00017 -0.00030 0.00027 -0.00003 2.80012 R4 2.73531 0.00006 -0.00028 0.00071 0.00044 2.73574 R5 2.07854 0.00006 -0.00017 0.00029 0.00012 2.07866 R6 2.53684 -0.00038 -0.00057 -0.00020 -0.00077 2.53607 R7 2.07854 0.00006 -0.00017 0.00028 0.00012 2.07866 R8 2.08081 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R9 2.80016 -0.00017 -0.00030 0.00027 -0.00003 2.80013 R10 2.12764 -0.00031 -0.00020 -0.00056 -0.00076 2.12688 R11 2.12766 -0.00031 -0.00020 -0.00056 -0.00077 2.12689 R12 2.87676 -0.00079 -0.00021 -0.00083 -0.00103 2.87572 R13 2.12764 -0.00031 -0.00020 -0.00056 -0.00076 2.12688 R14 2.12765 -0.00031 -0.00020 -0.00056 -0.00077 2.12689 A1 2.11660 0.00019 0.00002 0.00136 0.00138 2.11798 A2 2.15327 0.00006 -0.00012 0.00039 0.00027 2.15354 A3 2.01332 -0.00024 0.00009 -0.00175 -0.00165 2.01166 A4 2.10658 -0.00010 0.00010 -0.00033 -0.00022 2.10636 A5 2.12421 0.00033 -0.00003 0.00213 0.00210 2.12630 A6 2.05240 -0.00023 -0.00007 -0.00180 -0.00187 2.05053 A7 2.10658 -0.00010 0.00010 -0.00033 -0.00023 2.10636 A8 2.05239 -0.00023 -0.00008 -0.00179 -0.00186 2.05053 A9 2.12421 0.00033 -0.00003 0.00212 0.00209 2.12630 A10 2.11661 0.00018 0.00002 0.00134 0.00137 2.11797 A11 2.15327 0.00006 -0.00012 0.00040 0.00028 2.15355 A12 2.01331 -0.00024 0.00009 -0.00174 -0.00165 2.01166 A13 1.88543 0.00007 -0.00003 0.00074 0.00071 1.88614 A14 1.88535 0.00007 -0.00003 0.00075 0.00072 1.88607 A15 2.02334 0.00004 0.00001 -0.00007 -0.00005 2.02328 A16 1.85577 0.00006 0.00012 0.00042 0.00054 1.85632 A17 1.90342 -0.00012 -0.00003 -0.00089 -0.00092 1.90250 A18 1.90340 -0.00012 -0.00003 -0.00088 -0.00091 1.90249 A19 2.02333 0.00004 0.00001 -0.00006 -0.00005 2.02328 A20 1.88540 0.00007 -0.00003 0.00074 0.00071 1.88610 A21 1.88537 0.00007 -0.00003 0.00076 0.00073 1.88610 A22 1.90345 -0.00012 -0.00003 -0.00089 -0.00093 1.90252 A23 1.90338 -0.00012 -0.00003 -0.00088 -0.00091 1.90247 A24 1.85578 0.00006 0.00012 0.00041 0.00054 1.85632 D1 -3.14147 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D2 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D3 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00014 D4 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D5 -2.14185 0.00007 0.00006 0.00067 0.00073 -2.14113 D6 2.14063 -0.00007 -0.00006 -0.00058 -0.00063 2.14000 D7 -0.00057 0.00000 0.00000 0.00004 0.00004 -0.00053 D8 0.99979 0.00007 0.00006 0.00067 0.00073 1.00052 D9 -1.00092 -0.00007 -0.00005 -0.00057 -0.00063 -1.00154 D10 3.14107 0.00000 0.00000 0.00004 0.00004 3.14112 D11 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D12 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D13 -3.14132 0.00000 0.00000 -0.00004 -0.00004 -3.14135 D14 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D15 3.14141 0.00000 0.00000 0.00005 0.00005 3.14147 D16 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D17 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D18 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D19 -0.00027 0.00000 0.00000 -0.00005 -0.00005 -0.00032 D20 2.14102 -0.00007 -0.00006 -0.00069 -0.00075 2.14028 D21 -2.14145 0.00007 0.00006 0.00055 0.00061 -2.14085 D22 3.14136 0.00000 0.00000 -0.00004 -0.00005 3.14132 D23 -1.00053 -0.00007 -0.00006 -0.00068 -0.00074 -1.00127 D24 1.00018 0.00007 0.00005 0.00056 0.00061 1.00079 D25 0.00059 0.00000 0.00000 0.00001 0.00001 0.00059 D26 -2.13117 -0.00003 0.00006 -0.00022 -0.00016 -2.13133 D27 2.13226 0.00003 -0.00006 0.00026 0.00021 2.13247 D28 2.13236 0.00003 -0.00006 0.00023 0.00018 2.13254 D29 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D30 -2.01915 0.00006 -0.00011 0.00049 0.00038 -2.01877 D31 -2.13107 -0.00003 0.00006 -0.00024 -0.00018 -2.13126 D32 2.02036 -0.00005 0.00011 -0.00046 -0.00035 2.02001 D33 0.00060 0.00000 0.00000 0.00002 0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-3.577804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763887 2.128956 -0.000202 2 6 0 1.079056 3.283108 -0.000995 3 6 0 -0.368637 3.283158 -0.001509 4 6 0 -1.053545 2.129058 -0.000988 5 1 0 2.864913 2.116125 0.000275 6 1 0 1.586775 4.258902 -0.001229 7 1 0 -0.876291 4.258985 -0.002291 8 1 0 -2.154571 2.116303 -0.001250 9 6 0 1.116008 0.796338 0.000028 10 1 0 1.482511 0.230182 0.901072 11 1 0 1.482501 0.229957 -0.900889 12 6 0 -0.405759 0.796393 0.000029 13 1 0 -0.772323 0.230825 0.901420 14 1 0 -0.772271 0.229480 -0.900542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.424838 1.447693 0.000000 4 C 2.817432 2.424833 1.342030 0.000000 5 H 1.101101 2.133339 3.437705 3.918479 0.000000 6 H 2.137297 1.099979 2.185341 3.392274 2.495022 7 H 3.392280 2.185341 1.099978 2.137291 4.311433 8 H 3.918478 3.437699 2.133333 1.101100 5.019483 9 C 1.481762 2.487045 2.896282 2.546194 2.191005 10 H 2.120568 3.208871 3.682670 3.294088 2.505843 11 H 2.120522 3.208474 3.682069 3.293620 2.506150 12 C 2.546191 2.896278 2.487042 1.481763 3.526895 13 H 3.293659 3.682172 3.208579 2.120545 4.194747 14 H 3.294043 3.682559 3.208758 2.120545 4.195236 6 7 8 9 10 6 H 0.000000 7 H 2.463066 0.000000 8 H 4.311426 2.495013 0.000000 9 C 3.494420 3.994895 3.526896 0.000000 10 H 4.129843 4.755130 4.195235 1.125494 0.000000 11 H 4.129487 4.754413 4.194751 1.125502 1.801962 12 C 3.994892 3.494417 2.191005 1.521767 2.167496 13 H 4.754527 4.129598 2.506082 2.167512 2.254835 14 H 4.755008 4.129720 2.505909 2.167476 2.886149 11 12 13 14 11 H 0.000000 12 C 2.167494 0.000000 13 H 2.886616 1.125497 0.000000 14 H 2.254771 1.125500 1.801963 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 0.125021 1.408722 -0.000095 2 6 0 1.279176 0.723897 -0.000057 3 6 0 1.279234 -0.723796 0.000107 4 6 0 0.125138 -1.408710 0.000009 5 1 0 0.112183 2.509747 -0.000299 6 1 0 2.254968 1.231621 -0.000199 7 1 0 2.255065 -1.231444 0.000268 8 1 0 0.112389 -2.509736 0.000012 9 6 0 -1.207594 0.760836 0.000199 10 1 0 -1.774212 1.127553 -0.900468 11 1 0 -1.773517 1.127107 0.901494 12 6 0 -1.207531 -0.760932 -0.000170 13 1 0 -1.773557 -1.127281 -0.901361 14 1 0 -1.773982 -1.127664 0.900602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439778 5.0132545 2.6252044 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815464792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_cyclohexadieneOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279581199350E-01 A.U. after 8 cycles NFock= 7 Conv=0.46D-08 -V/T= 1.0014 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 -0.000032223 -0.000041197 0.000000704 2 6 0.000207526 -0.000004557 0.000001094 3 6 -0.000202994 0.000000910 0.000001212 4 6 0.000028942 -0.000048082 0.000000078 5 1 0.000011859 -0.000045693 -0.000001425 6 1 -0.000048583 0.000037258 -0.000000142 7 1 0.000048710 0.000037941 0.000000518 8 1 -0.000012727 -0.000046102 -0.000001921 9 6 -0.000050780 -0.000023477 -0.000001734 10 1 -0.000006973 0.000039204 -0.000013584 11 1 -0.000005893 0.000039220 0.000014879 12 6 0.000050528 -0.000023483 -0.000002597 13 1 0.000006844 0.000039729 -0.000012772 14 1 0.000005763 0.000038329 0.000015690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207526 RMS 0.000052466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154288 RMS 0.000032963 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.04D-06 DEPred=-3.58D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-03 DXNew= 1.1402D+00 1.8998D-02 Trust test= 1.13D+00 RLast= 6.33D-03 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04605 0.04804 0.06598 Eigenvalues --- 0.06692 0.10540 0.10570 0.11113 0.11354 Eigenvalues --- 0.12868 0.15916 0.16000 0.16000 0.22000 Eigenvalues --- 0.22010 0.22099 0.33713 0.33720 0.33739 Eigenvalues --- 0.34109 0.37190 0.37230 0.37230 0.37233 Eigenvalues --- 0.42225 0.43518 0.46454 0.48264 0.53281 Eigenvalues --- 0.80563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.58476626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15010 -0.15010 Iteration 1 RMS(Cart)= 0.00026362 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00003 -0.00011 0.00004 -0.00007 2.53601 R2 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 R3 2.80012 -0.00006 0.00000 -0.00009 -0.00010 2.80003 R4 2.73574 0.00015 0.00007 0.00038 0.00045 2.73619 R5 2.07866 0.00001 0.00002 -0.00001 0.00001 2.07867 R6 2.53607 0.00003 -0.00012 0.00007 -0.00005 2.53602 R7 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R8 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R9 2.80013 -0.00006 0.00000 -0.00010 -0.00010 2.80003 R10 2.12688 -0.00003 -0.00011 0.00000 -0.00011 2.12677 R11 2.12689 -0.00003 -0.00011 0.00000 -0.00011 2.12678 R12 2.87572 -0.00008 -0.00016 0.00002 -0.00013 2.87559 R13 2.12688 -0.00003 -0.00011 0.00000 -0.00011 2.12677 R14 2.12689 -0.00003 -0.00011 0.00000 -0.00011 2.12677 A1 2.11798 0.00005 0.00021 0.00023 0.00043 2.11841 A2 2.15354 -0.00001 0.00004 -0.00004 0.00000 2.15355 A3 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A4 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A5 2.12630 0.00008 0.00031 0.00028 0.00060 2.12690 A6 2.05053 -0.00005 -0.00028 -0.00025 -0.00053 2.05000 A7 2.10636 -0.00003 -0.00003 -0.00003 -0.00006 2.10629 A8 2.05053 -0.00005 -0.00028 -0.00026 -0.00054 2.04999 A9 2.12630 0.00008 0.00031 0.00029 0.00060 2.12690 A10 2.11797 0.00005 0.00021 0.00023 0.00044 2.11841 A11 2.15355 -0.00001 0.00004 -0.00004 0.00000 2.15355 A12 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A13 1.88614 -0.00002 0.00011 -0.00028 -0.00017 1.88597 A14 1.88607 -0.00002 0.00011 -0.00027 -0.00016 1.88591 A15 2.02328 0.00004 -0.00001 0.00007 0.00007 2.02335 A16 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 A17 1.90250 0.00000 -0.00014 0.00018 0.00004 1.90254 A18 1.90249 0.00000 -0.00014 0.00018 0.00005 1.90254 A19 2.02328 0.00004 -0.00001 0.00007 0.00006 2.02335 A20 1.88610 -0.00002 0.00011 -0.00028 -0.00017 1.88593 A21 1.88610 -0.00002 0.00011 -0.00026 -0.00016 1.88594 A22 1.90252 0.00000 -0.00014 0.00018 0.00004 1.90256 A23 1.90247 0.00000 -0.00014 0.00019 0.00005 1.90252 A24 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 D1 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14154 D2 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D3 0.00014 0.00000 -0.00001 -0.00003 -0.00003 0.00011 D4 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D5 -2.14113 0.00000 0.00011 -0.00005 0.00006 -2.14106 D6 2.14000 0.00000 -0.00009 0.00010 0.00001 2.14000 D7 -0.00053 0.00000 0.00001 0.00002 0.00003 -0.00050 D8 1.00052 0.00000 0.00011 -0.00004 0.00007 1.00059 D9 -1.00154 0.00000 -0.00009 0.00011 0.00001 -1.00153 D10 3.14112 0.00000 0.00001 0.00002 0.00003 3.14114 D11 0.00019 0.00000 0.00000 0.00000 -0.00001 0.00018 D12 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D13 -3.14135 0.00000 -0.00001 -0.00002 -0.00002 -3.14138 D14 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D15 3.14147 0.00000 0.00001 0.00003 0.00004 3.14150 D16 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00004 D17 -0.00008 0.00000 0.00001 0.00002 0.00002 -0.00006 D18 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D19 -0.00032 0.00000 -0.00001 -0.00003 -0.00004 -0.00036 D20 2.14028 0.00000 -0.00011 0.00003 -0.00008 2.14019 D21 -2.14085 0.00000 0.00009 -0.00012 -0.00003 -2.14087 D22 3.14132 0.00000 -0.00001 -0.00003 -0.00004 3.14128 D23 -1.00127 0.00000 -0.00011 0.00003 -0.00008 -1.00135 D24 1.00079 0.00000 0.00009 -0.00012 -0.00002 1.00077 D25 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D26 -2.13133 0.00001 -0.00002 0.00018 0.00016 -2.13117 D27 2.13247 -0.00001 0.00003 -0.00015 -0.00011 2.13235 D28 2.13254 -0.00001 0.00003 -0.00016 -0.00014 2.13240 D29 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D30 -2.01877 -0.00002 0.00006 -0.00032 -0.00026 -2.01903 D31 -2.13126 0.00001 -0.00003 0.00016 0.00014 -2.13112 D32 2.02001 0.00002 -0.00005 0.00034 0.00029 2.02029 D33 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.868196D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4818 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4477 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4818 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5218 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.3511 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 123.389 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.2599 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8281 -DE/DX = 0.0001 ! ! A6 A(3,2,6) 117.4866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6853 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4867 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.828 -DE/DX = 0.0001 ! ! A10 A(3,4,8) 121.351 -DE/DX = 0.0001 ! ! A11 A(3,4,12) 123.3891 -DE/DX = 0.0 ! ! A12 A(8,4,12) 115.2599 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.0677 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.0637 -DE/DX = 0.0 ! ! A15 A(1,9,12) 115.9255 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.359 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0053 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0046 -DE/DX = 0.0 ! ! A19 A(4,12,9) 115.9257 -DE/DX = 0.0 ! ! A20 A(4,12,13) 108.0657 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.0655 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0064 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0034 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3592 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9951 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0017 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0081 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.995 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -122.6775 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 122.6127 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -0.0304 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 57.3255 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -57.3842 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) 179.9726 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0107 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.992 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -179.9863 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.011 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 179.9927 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) -0.0045 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.0045 -DE/DX = 0.0 ! ! D18 D(7,3,4,12) 179.9983 -DE/DX = 0.0 ! ! D19 D(3,4,12,9) -0.0184 -DE/DX = 0.0 ! ! D20 D(3,4,12,13) 122.6287 -DE/DX = 0.0 ! ! D21 D(3,4,12,14) -122.6614 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 179.9843 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) -57.3686 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) 57.3412 -DE/DX = 0.0 ! ! D25 D(1,9,12,4) 0.0339 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -122.1162 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 122.1813 -DE/DX = 0.0 ! ! D28 D(10,9,12,4) 122.1856 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0355 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.667 -DE/DX = 0.0 ! ! D31 D(11,9,12,4) -122.1121 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.7378 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763887 2.128956 -0.000202 2 6 0 1.079056 3.283108 -0.000995 3 6 0 -0.368637 3.283158 -0.001509 4 6 0 -1.053545 2.129058 -0.000988 5 1 0 2.864913 2.116125 0.000275 6 1 0 1.586775 4.258902 -0.001229 7 1 0 -0.876291 4.258985 -0.002291 8 1 0 -2.154571 2.116303 -0.001250 9 6 0 1.116008 0.796338 0.000028 10 1 0 1.482511 0.230182 0.901072 11 1 0 1.482501 0.229957 -0.900889 12 6 0 -0.405759 0.796393 0.000029 13 1 0 -0.772323 0.230825 0.901420 14 1 0 -0.772271 0.229480 -0.900542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.424838 1.447693 0.000000 4 C 2.817432 2.424833 1.342030 0.000000 5 H 1.101101 2.133339 3.437705 3.918479 0.000000 6 H 2.137297 1.099979 2.185341 3.392274 2.495022 7 H 3.392280 2.185341 1.099978 2.137291 4.311433 8 H 3.918478 3.437699 2.133333 1.101100 5.019483 9 C 1.481762 2.487045 2.896282 2.546194 2.191005 10 H 2.120568 3.208871 3.682670 3.294088 2.505843 11 H 2.120522 3.208474 3.682069 3.293620 2.506150 12 C 2.546191 2.896278 2.487042 1.481763 3.526895 13 H 3.293659 3.682172 3.208579 2.120545 4.194747 14 H 3.294043 3.682559 3.208758 2.120545 4.195236 6 7 8 9 10 6 H 0.000000 7 H 2.463066 0.000000 8 H 4.311426 2.495013 0.000000 9 C 3.494420 3.994895 3.526896 0.000000 10 H 4.129843 4.755130 4.195235 1.125494 0.000000 11 H 4.129487 4.754413 4.194751 1.125502 1.801962 12 C 3.994892 3.494417 2.191005 1.521767 2.167496 13 H 4.754527 4.129598 2.506082 2.167512 2.254835 14 H 4.755008 4.129720 2.505909 2.167476 2.886149 11 12 13 14 11 H 0.000000 12 C 2.167494 0.000000 13 H 2.886616 1.125497 0.000000 14 H 2.254771 1.125500 1.801963 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 0.125021 1.408722 -0.000095 2 6 0 1.279176 0.723897 -0.000057 3 6 0 1.279234 -0.723796 0.000107 4 6 0 0.125138 -1.408710 0.000009 5 1 0 0.112183 2.509747 -0.000299 6 1 0 2.254968 1.231621 -0.000199 7 1 0 2.255065 -1.231444 0.000268 8 1 0 0.112389 -2.509736 0.000012 9 6 0 -1.207594 0.760836 0.000199 10 1 0 -1.774212 1.127553 -0.900468 11 1 0 -1.773517 1.127107 0.901494 12 6 0 -1.207531 -0.760932 -0.000170 13 1 0 -1.773557 -1.127281 -0.901361 14 1 0 -1.773982 -1.127664 0.900602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439778 5.0132545 2.6252044 ********************************************************************** 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) Virtual (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 -- -1.41828 -1.15926 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51306 Alpha occ. eigenvalues -- -0.49033 -0.45797 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16135 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154029 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878268 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913859 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127737 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913858 0.000000 14 H 0.000000 0.913861 Mulliken charges: 1 1 C -0.154029 2 C -0.139194 3 C -0.139193 4 C -0.154028 5 H 0.121732 6 H 0.126947 7 H 0.126947 8 H 0.121732 9 C -0.127737 10 H 0.086140 11 H 0.086141 12 C -0.127737 13 H 0.086142 14 H 0.086139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032297 2 C -0.012247 3 C -0.012246 4 C -0.032297 9 C 0.044543 12 C 0.044543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315815464792D+02 E-N=-2.211789999848D+02 KE=-2.018481475557D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP72|FOpt|RAM1|ZDO|C6H8|JRH111|01-Nov-2013 |0||# opt am1 geom=connectivity||JHooton_cyclohexadieneOpt||0,1|C,1.76 388689,2.1289564738,-0.0002017639|C,1.0790555002,3.2831079148,-0.00099 51924|C,-0.3686372645,3.2831575536,-0.0015094174|C,-1.0535447052,2.129 057547,-0.0009876461|H,2.8649126087,2.1161249485,0.0002751456|H,1.5867 746788,4.2589021083,-0.0012286779|H,-0.8762906135,4.2589852075,-0.0022 914442|H,-2.1545705537,2.116302709,-0.0012503177|C,1.1160081129,0.7963 378414,0.0000278218|H,1.4825112812,0.2301824741,0.9010722902|H,1.48250 09085,0.2299569664,-0.9008892458|C,-0.4057590927,0.7963929887,0.000028 7679|H,-0.7723233492,0.230825102,0.9014200083|H,-0.7722705016,0.229479 7248,-0.9005423785||Version=EM64W-G09RevD.01|State=1-A|HF=0.0279581|RM SD=4.554e-009|RMSF=5.247e-005|Dipole=-0.0000062,-0.1793184,0.0000955|P G=C01 [X(C6H8)]||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 00:54:36 2013.