Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7048. 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 11-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6- 31G_4.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- Optimisation of 1,5-hexadiene anti 2 Ci con B3LYP/6-31G ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13477 -1.05933 1.00328 C 0.53183 -0.94686 -0.38041 H 0.10417 -0.19411 1.58568 H 0.22427 -1.93527 1.50201 H 0.29289 -1.81209 -0.96281 H 0.17279 -0.07093 -0.87914 C -1.66202 -1.15639 0.83095 C -2.41467 -0.02958 0.81133 H -2.1289 -2.1135 0.72671 H -3.47581 -0.09702 0.69159 H -1.94779 0.92752 0.91557 C 2.05908 -0.84981 -0.20808 C 2.86845 -1.76143 -0.80004 H 2.48791 -0.02369 0.31968 H 3.93086 -1.67277 -0.70877 H 2.44509 -2.56987 -1.3587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 122.2049 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -62.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 2.2049 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 177.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -117.7951 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 57.7951 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134771 -1.059334 1.003278 2 6 0 0.531831 -0.946863 -0.380410 3 1 0 0.104173 -0.194108 1.585678 4 1 0 0.224265 -1.935270 1.502006 5 1 0 0.292886 -1.812089 -0.962810 6 1 0 0.172794 -0.070928 -0.879138 7 6 0 -1.662018 -1.156391 0.830950 8 6 0 -2.414671 -0.029583 0.811327 9 1 0 -2.128899 -2.113499 0.726709 10 1 0 -3.475810 -0.097019 0.691593 11 1 0 -1.947790 0.927525 0.915568 12 6 0 2.059077 -0.849806 -0.208082 13 6 0 2.868452 -1.761432 -0.800043 14 1 0 2.487910 -0.023688 0.319679 15 1 0 3.930860 -1.672771 -0.708774 16 1 0 2.445088 -2.569868 -1.358697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.308098 2.640315 3.327561 3.695370 9 H 2.272510 3.109057 3.067328 2.483995 2.968226 10 H 3.490808 4.234691 3.691218 4.210284 4.458878 11 H 2.691159 3.367701 2.432624 3.641061 4.006797 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.572711 2.509864 3.973589 3.510182 2.581201 14 H 2.901435 2.273461 2.704441 3.190004 3.108261 15 H 4.453850 3.491155 4.700477 4.323805 3.649492 16 H 3.810028 2.692906 4.448985 3.676736 2.315800 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.091012 1.355200 0.000000 9 H 3.471114 1.070000 2.105120 0.000000 10 H 3.972429 2.105120 1.070000 2.425200 0.000000 11 H 2.952077 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.661157 4.473243 5.657834 13 C 3.182866 4.852976 5.788541 5.237217 6.726434 14 H 2.607519 4.332011 4.927175 5.084084 5.975756 15 H 4.088763 5.823889 6.728784 6.243038 7.700830 16 H 3.411452 4.864236 5.897399 5.047628 6.736150 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 5.776678 1.355200 0.000000 14 H 4.575514 1.070000 2.101985 0.000000 15 H 6.630124 2.105120 1.070000 2.420597 0.000000 16 H 6.058170 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539618 0.093906 0.682630 2 6 0 -0.471909 -0.035786 -0.471317 3 1 0 0.655248 -0.854740 1.163879 4 1 0 0.182510 0.812001 1.390947 5 1 0 -0.587538 0.912860 -0.952566 6 1 0 -0.114801 -0.753881 -1.179634 7 6 0 1.898694 0.555418 0.124490 8 6 0 2.814218 -0.361043 -0.273609 9 1 0 2.120134 1.599671 0.051013 10 1 0 3.758512 -0.040382 -0.661407 11 1 0 2.592779 -1.405296 -0.200131 12 6 0 -1.830985 -0.497298 0.086822 13 6 0 -2.939128 0.256261 -0.115009 14 1 0 -1.916715 -1.446480 0.573240 15 1 0 -3.888941 -0.082524 0.242732 16 1 0 -2.864250 1.190019 -0.632107 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8248466 1.4110253 1.3949286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9049114120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601431021 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18624 -10.18612 -10.18065 -10.18005 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.80604 -0.76165 -0.70553 -0.62727 Alpha occ. eigenvalues -- -0.55901 -0.55214 -0.48104 -0.45410 -0.43961 Alpha occ. eigenvalues -- -0.39910 -0.39522 -0.37567 -0.36260 -0.34653 Alpha occ. eigenvalues -- -0.32184 -0.25398 -0.24074 Alpha virt. eigenvalues -- 0.01434 0.02607 0.10966 0.12440 0.13286 Alpha virt. eigenvalues -- 0.14620 0.15756 0.17140 0.18861 0.19758 Alpha virt. eigenvalues -- 0.20389 0.20838 0.24449 0.28752 0.30526 Alpha virt. eigenvalues -- 0.35000 0.36470 0.49435 0.50450 0.53690 Alpha virt. eigenvalues -- 0.54047 0.55039 0.58318 0.59935 0.60242 Alpha virt. eigenvalues -- 0.64575 0.66541 0.67430 0.68296 0.69706 Alpha virt. eigenvalues -- 0.73846 0.76127 0.81629 0.85047 0.86653 Alpha virt. eigenvalues -- 0.87708 0.90012 0.91007 0.91987 0.93735 Alpha virt. eigenvalues -- 0.95250 0.96486 0.98586 0.99870 1.09835 Alpha virt. eigenvalues -- 1.16559 1.22320 1.26963 1.30217 1.33349 Alpha virt. eigenvalues -- 1.41792 1.47493 1.49407 1.57628 1.61800 Alpha virt. eigenvalues -- 1.67891 1.70995 1.75959 1.83199 1.88315 Alpha virt. eigenvalues -- 1.93865 1.96713 1.99686 2.03692 2.05348 Alpha virt. eigenvalues -- 2.09251 2.14000 2.18782 2.24336 2.26167 Alpha virt. eigenvalues -- 2.35044 2.38142 2.40349 2.44131 2.50666 Alpha virt. eigenvalues -- 2.59827 2.64801 2.73668 2.77345 2.80416 Alpha virt. eigenvalues -- 2.87448 4.10538 4.13891 4.19517 4.33731 Alpha virt. eigenvalues -- 4.39316 4.51401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047014 0.360725 0.376132 0.367491 -0.038765 -0.042566 2 C 0.360725 5.033144 -0.038797 -0.039914 0.373560 0.369545 3 H 0.376132 -0.038797 0.582826 -0.036180 0.005882 -0.004951 4 H 0.367491 -0.039914 -0.036180 0.586184 -0.005089 0.006373 5 H -0.038765 0.373560 0.005882 -0.005089 0.585431 -0.034381 6 H -0.042566 0.369545 -0.004951 0.006373 -0.034381 0.582292 7 C 0.374762 -0.047347 -0.033680 -0.029263 -0.000745 -0.001932 8 C -0.036411 -0.006803 -0.008876 0.003973 0.000062 0.004465 9 H -0.047741 0.000582 0.004497 -0.003763 0.001852 -0.000076 10 H 0.004907 -0.000033 0.000082 -0.000222 0.000000 -0.000141 11 H -0.012212 0.000385 0.005661 0.000197 0.000073 0.000827 12 C -0.047554 0.377622 -0.003088 0.000715 -0.036097 -0.032283 13 C -0.001515 -0.031299 0.000111 0.001521 -0.007406 0.000405 14 H -0.001189 -0.050573 0.003368 -0.000100 0.004668 -0.001101 15 H -0.000143 0.005083 0.000008 -0.000057 0.000156 -0.000232 16 H 0.000325 -0.014271 0.000018 0.000101 0.007507 0.000281 7 8 9 10 11 12 1 C 0.374762 -0.036411 -0.047741 0.004907 -0.012212 -0.047554 2 C -0.047347 -0.006803 0.000582 -0.000033 0.000385 0.377622 3 H -0.033680 -0.008876 0.004497 0.000082 0.005661 -0.003088 4 H -0.029263 0.003973 -0.003763 -0.000222 0.000197 0.000715 5 H -0.000745 0.000062 0.001852 0.000000 0.000073 -0.036097 6 H -0.001932 0.004465 -0.000076 -0.000141 0.000827 -0.032283 7 C 4.830078 0.673363 0.369657 -0.028396 -0.039058 0.005172 8 C 0.673363 5.005733 -0.047134 0.368752 0.373247 0.000182 9 H 0.369657 -0.047134 0.593095 -0.007495 0.006069 -0.000107 10 H -0.028396 0.368752 -0.007495 0.566355 -0.041871 0.000003 11 H -0.039058 0.373247 0.006069 -0.041871 0.571536 -0.000078 12 C 0.005172 0.000182 -0.000107 0.000003 -0.000078 4.821517 13 C -0.000063 -0.000004 0.000003 0.000000 0.000001 0.674219 14 H -0.000030 0.000000 0.000002 0.000000 0.000003 0.367424 15 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.028942 16 H -0.000020 0.000000 0.000000 0.000000 0.000000 -0.035993 13 14 15 16 1 C -0.001515 -0.001189 -0.000143 0.000325 2 C -0.031299 -0.050573 0.005083 -0.014271 3 H 0.000111 0.003368 0.000008 0.000018 4 H 0.001521 -0.000100 -0.000057 0.000101 5 H -0.007406 0.004668 0.000156 0.007507 6 H 0.000405 -0.001101 -0.000232 0.000281 7 C -0.000063 -0.000030 0.000003 -0.000020 8 C -0.000004 0.000000 0.000000 0.000000 9 H 0.000003 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000003 0.000000 0.000000 12 C 0.674219 0.367424 -0.028942 -0.035993 13 C 5.008664 -0.047279 0.367349 0.372821 14 H -0.047279 0.597446 -0.007471 0.006082 15 H 0.367349 -0.007471 0.569452 -0.041983 16 H 0.372821 0.006082 -0.041983 0.568125 Mulliken charges: 1 1 C -0.303260 2 C -0.291606 3 H 0.146986 4 H 0.148032 5 H 0.143292 6 H 0.153475 7 C -0.072501 8 C -0.330548 9 H 0.130559 10 H 0.138058 11 H 0.135220 12 C -0.062712 13 C -0.337528 14 H 0.128750 15 H 0.136778 16 H 0.137005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008242 2 C 0.005161 7 C 0.058058 8 C -0.057270 12 C 0.066038 13 C -0.063745 Electronic spatial extent (au): = 886.4721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0201 Y= 0.0082 Z= 0.0418 Tot= 0.0471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8023 YY= -35.6548 ZZ= -39.9931 XY= 0.3025 XZ= -1.1389 YZ= -0.9997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6522 YY= 2.4953 ZZ= -1.8431 XY= 0.3025 XZ= -1.1389 YZ= -0.9997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6515 YYY= 0.1585 ZZZ= 0.6444 XYY= 1.4141 XXY= 1.1392 XXZ= -2.1707 XZZ= -0.4223 YZZ= 0.1112 YYZ= 0.2320 XYZ= 2.7153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -981.4437 YYYY= -102.4848 ZZZZ= -98.1940 XXXY= 6.2600 XXXZ= -27.3241 YYYX= 1.3788 YYYZ= -2.3219 ZZZX= 0.3709 ZZZY= -0.3525 XXYY= -180.5696 XXZZ= -199.4129 YYZZ= -33.0601 XXYZ= -8.1283 YYXZ= 0.0994 ZZXY= -0.3591 N-N= 2.129049114120D+02 E-N=-9.679359263858D+02 KE= 2.323527084980D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034414575 -0.006910330 -0.025570699 2 6 0.035577957 0.003748717 0.031547696 3 1 0.003919830 0.012895828 0.011217874 4 1 0.008625083 -0.012779733 0.009670835 5 1 -0.003337939 -0.012225062 -0.012054580 6 1 -0.008595082 0.013961462 -0.009128121 7 6 0.007663001 0.042571832 0.010373029 8 6 0.015325647 -0.037553786 -0.000229855 9 1 -0.003111763 -0.012850618 -0.002228326 10 1 -0.012067282 0.004280791 -0.002287640 11 1 0.001538166 0.012709390 0.001967555 12 6 -0.007262463 -0.034004670 -0.035481866 13 6 -0.017363683 0.029348105 0.021193845 14 1 0.001695171 0.010655919 0.009147203 15 1 0.012636705 -0.003472172 -0.001099063 16 1 -0.000828774 -0.010375673 -0.007037889 ------------------------------------------------------------------- Cartesian Forces: Max 0.042571832 RMS 0.017205503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019754045 RMS 0.008033194 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.42321854D-02 EMin= 2.36824062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05452685 RMS(Int)= 0.00162927 Iteration 2 RMS(Cart)= 0.00221831 RMS(Int)= 0.00030652 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00030651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00786 0.00000 0.02627 0.02627 2.93644 R2 2.02201 0.01741 0.00000 0.04504 0.04504 2.06705 R3 2.02201 0.01786 0.00000 0.04622 0.04622 2.06822 R4 2.91018 -0.01070 0.00000 -0.03573 -0.03573 2.87445 R5 2.02201 0.01719 0.00000 0.04448 0.04448 2.06648 R6 2.02201 0.01857 0.00000 0.04804 0.04804 2.07004 R7 2.91018 -0.01301 0.00000 -0.04345 -0.04345 2.86672 R8 2.56096 -0.01975 0.00000 -0.03569 -0.03569 2.52527 R9 2.02201 0.01307 0.00000 0.03381 0.03381 2.05582 R10 2.02201 0.01195 0.00000 0.03093 0.03093 2.05293 R11 2.02201 0.01223 0.00000 0.03164 0.03164 2.05365 R12 2.56096 -0.01945 0.00000 -0.03514 -0.03514 2.52582 R13 2.02201 0.01342 0.00000 0.03471 0.03471 2.05672 R14 2.02201 0.01217 0.00000 0.03147 0.03147 2.05348 R15 2.02201 0.01184 0.00000 0.03064 0.03064 2.05264 A1 1.91063 -0.00055 0.00000 0.00502 0.00483 1.91546 A2 1.91063 -0.00387 0.00000 -0.01974 -0.02005 1.89058 A3 1.91063 0.00896 0.00000 0.04563 0.04539 1.95602 A4 1.91063 -0.00025 0.00000 -0.02519 -0.02531 1.88532 A5 1.91063 -0.00351 0.00000 -0.01237 -0.01276 1.89788 A6 1.91063 -0.00078 0.00000 0.00664 0.00671 1.91734 A7 1.91063 -0.00034 0.00000 0.00849 0.00835 1.91898 A8 1.91063 -0.00417 0.00000 -0.02067 -0.02091 1.88972 A9 1.91063 0.00998 0.00000 0.04995 0.04969 1.96032 A10 1.91063 -0.00005 0.00000 -0.02434 -0.02447 1.88616 A11 1.91063 -0.00423 0.00000 -0.01692 -0.01747 1.89316 A12 1.91063 -0.00119 0.00000 0.00348 0.00354 1.91418 A13 2.09440 0.01346 0.00000 0.05748 0.05736 2.15175 A14 2.09440 -0.00952 0.00000 -0.04475 -0.04488 2.04952 A15 2.09440 -0.00394 0.00000 -0.01273 -0.01286 2.08153 A16 2.09440 0.00394 0.00000 0.02263 0.02263 2.11702 A17 2.09440 0.00219 0.00000 0.01260 0.01260 2.10699 A18 2.09440 -0.00614 0.00000 -0.03523 -0.03523 2.05917 A19 2.09557 0.01485 0.00000 0.06442 0.06358 2.15915 A20 2.09591 -0.01131 0.00000 -0.05274 -0.05358 2.04233 A21 2.08915 -0.00339 0.00000 -0.00661 -0.00745 2.08170 A22 2.09440 0.00383 0.00000 0.02199 0.02195 2.11635 A23 2.09440 0.00233 0.00000 0.01338 0.01335 2.10774 A24 2.09440 -0.00616 0.00000 -0.03537 -0.03540 2.05899 D1 3.14159 -0.00006 0.00000 0.00158 0.00165 -3.13994 D2 -1.04720 -0.00289 0.00000 -0.03568 -0.03567 -1.08287 D3 1.04720 -0.00079 0.00000 -0.01348 -0.01381 1.03338 D4 1.04720 0.00296 0.00000 0.04143 0.04147 1.08867 D5 3.14159 0.00013 0.00000 0.00417 0.00415 -3.13744 D6 -1.04720 0.00223 0.00000 0.02637 0.02601 -1.02119 D7 -1.04720 0.00079 0.00000 0.01745 0.01780 -1.02940 D8 1.04720 -0.00203 0.00000 -0.01981 -0.01952 1.02767 D9 3.14159 0.00006 0.00000 0.00238 0.00233 -3.13926 D10 -1.57080 -0.00108 0.00000 -0.03221 -0.03211 -1.60291 D11 1.57080 -0.00188 0.00000 -0.06243 -0.06212 1.50868 D12 0.52360 0.00158 0.00000 -0.00569 -0.00584 0.51776 D13 -2.61799 0.00079 0.00000 -0.03591 -0.03585 -2.65384 D14 2.61799 -0.00135 0.00000 -0.04005 -0.04032 2.57767 D15 -0.52360 -0.00215 0.00000 -0.07027 -0.07033 -0.59393 D16 2.13288 -0.00022 0.00000 -0.03532 -0.03515 2.09772 D17 -1.08568 0.00195 0.00000 0.04066 0.04001 -1.04567 D18 0.03848 -0.00333 0.00000 -0.06594 -0.06541 -0.02692 D19 3.10311 -0.00116 0.00000 0.01004 0.00976 3.11287 D20 -2.05591 0.00005 0.00000 -0.02791 -0.02738 -2.08329 D21 1.00871 0.00221 0.00000 0.04807 0.04779 1.05650 D22 -3.14159 -0.00145 0.00000 -0.04066 -0.04081 3.10078 D23 0.00000 -0.00135 0.00000 -0.03825 -0.03841 -0.03841 D24 0.00000 -0.00065 0.00000 -0.01044 -0.01028 -0.01028 D25 3.14159 -0.00055 0.00000 -0.00803 -0.00788 3.13371 D26 3.10326 0.00154 0.00000 0.05225 0.05285 -3.12708 D27 -0.03833 0.00090 0.00000 0.03689 0.03749 -0.00084 D28 0.03833 -0.00027 0.00000 -0.02138 -0.02198 0.01636 D29 -3.10326 -0.00090 0.00000 -0.03674 -0.03734 -3.14060 Item Value Threshold Converged? Maximum Force 0.019754 0.000450 NO RMS Force 0.008033 0.000300 NO Maximum Displacement 0.172473 0.001800 NO RMS Displacement 0.053504 0.001200 NO Predicted change in Energy=-7.700046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152509 -1.039036 0.982646 2 6 0 0.556920 -0.946737 -0.396773 3 1 0 0.103249 -0.165296 1.588977 4 1 0 0.216269 -1.930054 1.500260 5 1 0 0.302086 -1.818056 -1.006433 6 1 0 0.190424 -0.052403 -0.912324 7 6 0 -1.665499 -1.111436 0.843554 8 6 0 -2.455646 -0.033837 0.857179 9 1 0 -2.109019 -2.094276 0.699241 10 1 0 -3.529585 -0.119716 0.717647 11 1 0 -2.038659 0.958503 1.006837 12 6 0 2.066577 -0.877506 -0.264684 13 6 0 2.899776 -1.777277 -0.796387 14 1 0 2.475832 -0.039835 0.296892 15 1 0 3.975473 -1.696036 -0.665640 16 1 0 2.517690 -2.622125 -1.362159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553899 0.000000 3 H 1.093833 2.181667 0.000000 4 H 1.094456 2.163721 1.770597 0.000000 5 H 2.184024 1.093537 3.083391 2.510660 0.000000 6 H 2.163783 1.095420 2.505365 3.057254 1.771681 7 C 1.521094 2.550428 2.139932 2.154634 2.791622 8 C 2.516070 3.388412 2.664725 3.338910 3.776450 9 H 2.240934 3.102471 3.067039 2.464866 2.966319 10 H 3.509988 4.315717 3.736145 4.233347 4.531944 11 H 2.747419 3.512419 2.487887 3.697557 4.152303 12 C 2.550738 1.517005 2.792482 2.765234 2.132663 13 C 3.609211 2.517631 4.013603 3.535412 2.606487 14 H 2.894276 2.232905 2.704510 3.182239 3.096110 15 H 4.493187 3.510021 4.735037 4.344825 3.691179 16 H 3.890275 2.753818 4.535938 3.737505 2.383688 6 7 8 9 10 6 H 0.000000 7 C 2.765702 0.000000 8 C 3.183265 1.336315 0.000000 9 H 3.471862 1.087893 2.095353 0.000000 10 H 4.061995 2.115225 1.086365 2.432536 0.000000 11 H 3.110293 2.109634 1.086745 3.069043 1.862538 12 C 2.149461 3.900167 4.735066 4.454805 5.732037 13 C 3.213911 4.896375 5.869788 5.236929 6.810029 14 H 2.585624 4.312516 4.963208 5.040186 6.020669 15 H 4.133882 5.868560 6.814777 6.248404 7.792571 16 H 3.495996 4.964516 6.029823 5.092586 6.867108 11 12 13 14 15 11 H 0.000000 12 C 4.673398 0.000000 13 C 5.926572 1.336607 0.000000 14 H 4.677748 1.088370 2.096114 0.000000 15 H 6.783328 2.115335 1.086655 2.432774 0.000000 16 H 6.260459 2.109894 1.086212 3.069597 1.862234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557270 0.065263 0.658369 2 6 0 -0.501284 -0.027242 -0.475435 3 1 0 0.675036 -0.912341 1.134702 4 1 0 0.191957 0.768090 1.413626 5 1 0 -0.620432 0.948218 -0.955127 6 1 0 -0.136818 -0.734071 -1.228763 7 6 0 1.912077 0.522469 0.139536 8 6 0 2.867410 -0.322079 -0.260233 9 1 0 2.086817 1.594042 0.070915 10 1 0 3.809926 0.040646 -0.660585 11 1 0 2.720914 -1.396950 -0.195380 12 6 0 -1.855721 -0.479722 0.036490 13 6 0 -2.971805 0.247100 -0.075777 14 1 0 -1.901759 -1.454706 0.517983 15 1 0 -3.919528 -0.110514 0.317610 16 1 0 -2.953795 1.222852 -0.552684 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4053833 1.3750141 1.3609431 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8738230947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.018311 -0.000824 -0.001914 Ang= -2.11 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609783611 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0104 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 -0.009180578 -0.003019176 -0.006155962 2 6 0.009697786 0.001232861 0.007536990 3 1 0.002485859 0.001209200 0.000807098 4 1 0.001266275 -0.000059765 0.002300750 5 1 -0.002663713 -0.000512716 -0.001818123 6 1 -0.001762621 0.000719080 -0.001615715 7 6 0.005375709 0.006376832 0.001297260 8 6 0.001525229 -0.006406109 0.000090584 9 1 0.000462230 -0.001742509 -0.001480948 10 1 -0.000356931 0.002060399 0.000423369 11 1 -0.001725161 0.001913788 0.000145386 12 6 -0.004743430 -0.005384543 -0.005188483 13 6 -0.002012927 0.004973330 0.004822421 14 1 -0.000354161 0.001570467 0.001518237 15 1 0.000321035 -0.001358241 -0.001616518 16 1 0.001665399 -0.001572899 -0.001066343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697786 RMS 0.003515828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005401560 RMS 0.001685423 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.35D-03 DEPred=-7.70D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5659D-01 Trust test= 1.08D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01237 0.01281 Eigenvalues --- 0.02678 0.02681 0.02682 0.02714 0.04003 Eigenvalues --- 0.04029 0.05212 0.05332 0.09092 0.09157 Eigenvalues --- 0.12702 0.12856 0.14897 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20370 0.21985 Eigenvalues --- 0.22000 0.22410 0.27308 0.28519 0.28868 Eigenvalues --- 0.36908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38275 Eigenvalues --- 0.53792 0.53999 RFO step: Lambda=-1.76446545D-03 EMin= 2.35071107D-03 Quartic linear search produced a step of 0.22796. Iteration 1 RMS(Cart)= 0.10636625 RMS(Int)= 0.00634026 Iteration 2 RMS(Cart)= 0.00917124 RMS(Int)= 0.00010665 Iteration 3 RMS(Cart)= 0.00005766 RMS(Int)= 0.00009867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93644 -0.00224 0.00599 -0.01381 -0.00782 2.92862 R2 2.06705 0.00199 0.01027 -0.00081 0.00945 2.07650 R3 2.06822 0.00156 0.01054 -0.00241 0.00813 2.07635 R4 2.87445 -0.00540 -0.00814 -0.01711 -0.02525 2.84920 R5 2.06648 0.00204 0.01014 -0.00056 0.00957 2.07606 R6 2.07004 0.00194 0.01095 -0.00149 0.00946 2.07951 R7 2.86672 -0.00531 -0.00991 -0.01547 -0.02537 2.84135 R8 2.52527 -0.00163 -0.00814 0.00208 -0.00606 2.51921 R9 2.05582 0.00158 0.00771 -0.00033 0.00737 2.06319 R10 2.05293 0.00014 0.00705 -0.00458 0.00247 2.05540 R11 2.05365 0.00111 0.00721 -0.00154 0.00568 2.05933 R12 2.52582 -0.00224 -0.00801 0.00060 -0.00741 2.51841 R13 2.05672 0.00186 0.00791 0.00042 0.00834 2.06506 R14 2.05348 0.00002 0.00717 -0.00504 0.00213 2.05561 R15 2.05264 0.00119 0.00698 -0.00109 0.00590 2.05854 A1 1.91546 -0.00094 0.00110 -0.00982 -0.00890 1.90656 A2 1.89058 0.00009 -0.00457 0.00209 -0.00263 1.88795 A3 1.95602 0.00030 0.01035 -0.00173 0.00852 1.96454 A4 1.88532 -0.00079 -0.00577 -0.01392 -0.01981 1.86551 A5 1.89788 0.00120 -0.00291 0.01934 0.01636 1.91424 A6 1.91734 0.00009 0.00153 0.00333 0.00488 1.92222 A7 1.91898 -0.00067 0.00190 -0.00720 -0.00552 1.91346 A8 1.88972 -0.00012 -0.00477 -0.00187 -0.00677 1.88295 A9 1.96032 -0.00006 0.01133 -0.00386 0.00736 1.96769 A10 1.88616 -0.00097 -0.00558 -0.01674 -0.02246 1.86370 A11 1.89316 0.00136 -0.00398 0.02328 0.01916 1.91233 A12 1.91418 0.00041 0.00081 0.00563 0.00648 1.92066 A13 2.15175 0.00408 0.01308 0.01293 0.02598 2.17773 A14 2.04952 -0.00316 -0.01023 -0.01214 -0.02239 2.02712 A15 2.08153 -0.00092 -0.00293 -0.00060 -0.00356 2.07797 A16 2.11702 0.00130 0.00516 0.00600 0.01112 2.12815 A17 2.10699 0.00174 0.00287 0.01099 0.01383 2.12082 A18 2.05917 -0.00304 -0.00803 -0.01696 -0.02502 2.03414 A19 2.15915 0.00405 0.01449 0.01178 0.02606 2.18520 A20 2.04233 -0.00317 -0.01221 -0.01072 -0.02315 2.01919 A21 2.08170 -0.00088 -0.00170 -0.00106 -0.00298 2.07873 A22 2.11635 0.00128 0.00500 0.00605 0.01092 2.12727 A23 2.10774 0.00165 0.00304 0.01029 0.01320 2.12095 A24 2.05899 -0.00292 -0.00807 -0.01591 -0.02411 2.03489 D1 -3.13994 0.00013 0.00038 0.00660 0.00699 -3.13296 D2 -1.08287 -0.00149 -0.00813 -0.01873 -0.02676 -1.10963 D3 1.03338 -0.00109 -0.00315 -0.01541 -0.01857 1.01481 D4 1.08867 0.00156 0.00945 0.02764 0.03701 1.12568 D5 -3.13744 -0.00005 0.00095 0.00231 0.00327 -3.13417 D6 -1.02119 0.00034 0.00593 0.00564 0.01146 -1.00973 D7 -1.02940 0.00120 0.00406 0.02317 0.02723 -1.00217 D8 1.02767 -0.00042 -0.00445 -0.00216 -0.00651 1.02116 D9 -3.13926 -0.00003 0.00053 0.00116 0.00167 -3.13759 D10 -1.60291 -0.00058 -0.00732 -0.20226 -0.20959 -1.81250 D11 1.50868 -0.00058 -0.01416 -0.19455 -0.20868 1.29999 D12 0.51776 -0.00075 -0.00133 -0.20252 -0.20382 0.31394 D13 -2.65384 -0.00075 -0.00817 -0.19481 -0.20291 -2.85675 D14 2.57767 -0.00095 -0.00919 -0.20603 -0.21530 2.36237 D15 -0.59393 -0.00095 -0.01603 -0.19832 -0.21440 -0.80832 D16 2.09772 -0.00019 -0.00801 -0.01385 -0.02175 2.07597 D17 -1.04567 0.00004 0.00912 -0.01609 -0.00709 -1.05277 D18 -0.02692 -0.00025 -0.01491 -0.01833 -0.03316 -0.06009 D19 3.11287 -0.00002 0.00222 -0.02057 -0.01850 3.09436 D20 -2.08329 -0.00010 -0.00624 -0.01489 -0.02097 -2.10426 D21 1.05650 0.00012 0.01089 -0.01713 -0.00631 1.05019 D22 3.10078 0.00021 -0.00930 0.01913 0.00980 3.11058 D23 -0.03841 -0.00016 -0.00876 0.00286 -0.00592 -0.04433 D24 -0.01028 0.00024 -0.00234 0.01147 0.00915 -0.00113 D25 3.13371 -0.00013 -0.00180 -0.00480 -0.00657 3.12715 D26 -3.12708 -0.00045 0.01205 -0.02870 -0.01648 3.13963 D27 -0.00084 0.00024 0.00855 0.00435 0.01307 0.01222 D28 0.01636 -0.00068 -0.00501 -0.02640 -0.03158 -0.01523 D29 -3.14060 0.00001 -0.00851 0.00665 -0.00203 3.14056 Item Value Threshold Converged? Maximum Force 0.005402 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.506711 0.001800 NO RMS Displacement 0.110834 0.001200 NO Predicted change in Energy=-1.329895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159229 -0.993468 0.928529 2 6 0 0.571714 -0.966482 -0.437761 3 1 0 0.112139 -0.096354 1.502103 4 1 0 0.208494 -1.858959 1.496833 5 1 0 0.297969 -1.856661 -1.020491 6 1 0 0.205725 -0.093977 -0.999660 7 6 0 -1.657917 -1.067922 0.781403 8 6 0 -2.491405 -0.043144 0.961163 9 1 0 -2.064244 -2.035322 0.479654 10 1 0 -3.564671 -0.142024 0.815047 11 1 0 -2.130758 0.936146 1.274977 12 6 0 2.066992 -0.897790 -0.295716 13 6 0 2.924171 -1.814775 -0.743414 14 1 0 2.453103 -0.021358 0.230549 15 1 0 3.998854 -1.709218 -0.612318 16 1 0 2.582441 -2.703815 -1.272066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549760 0.000000 3 H 1.098836 2.175179 0.000000 4 H 1.098756 2.161273 1.765245 0.000000 5 H 2.180094 1.098603 3.081670 2.518914 0.000000 6 H 2.158747 1.100428 2.503513 3.057392 1.765218 7 C 1.507732 2.543209 2.143933 2.149668 2.773882 8 C 2.518576 3.491739 2.659678 3.297511 3.872519 9 H 2.217212 2.988703 3.088954 2.496215 2.803997 10 H 3.512103 4.399880 3.740730 4.201127 4.607511 11 H 2.780353 3.722475 2.479561 3.651565 4.355187 12 C 2.542437 1.503579 2.774149 2.755194 2.138732 13 C 3.602401 2.519341 3.987837 3.520734 2.641111 14 H 2.873404 2.208964 2.665068 3.165206 3.094841 15 H 4.491788 3.511042 4.709423 4.340250 3.726245 16 H 3.909560 2.785213 4.538421 3.743823 2.449444 6 7 8 9 10 6 H 0.000000 7 C 2.755706 0.000000 8 C 3.334955 1.333111 0.000000 9 H 3.333158 1.091795 2.093583 0.000000 10 H 4.184657 2.119935 1.087670 2.438923 0.000000 11 H 3.419689 2.117423 1.089750 3.076781 1.852051 12 C 2.146151 3.881247 4.805117 4.354570 5.789697 13 C 3.227500 4.886552 5.947498 5.140897 6.879823 14 H 2.563084 4.277759 4.998243 4.952224 6.047297 15 H 4.140878 5.861125 6.882958 6.169271 7.854959 16 H 3.540373 4.987336 6.149016 5.010697 6.978954 11 12 13 14 15 11 H 0.000000 12 C 4.842674 0.000000 13 C 6.098670 1.332686 0.000000 14 H 4.797856 1.092781 2.094482 0.000000 15 H 6.937721 2.119138 1.087783 2.438984 0.000000 16 H 6.476958 2.116760 1.089332 3.077363 1.852220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557439 -0.097502 0.593022 2 6 0 -0.529801 0.098796 -0.493777 3 1 0 0.665490 -1.169764 0.807546 4 1 0 0.206706 0.379403 1.518664 5 1 0 -0.636962 1.168559 -0.719726 6 1 0 -0.177282 -0.386998 -1.416098 7 6 0 1.891416 0.475957 0.186934 8 6 0 2.934709 -0.244073 -0.225716 9 1 0 1.976402 1.564041 0.216396 10 1 0 3.868198 0.220618 -0.535049 11 1 0 2.898335 -1.332727 -0.258320 12 6 0 -1.863342 -0.466812 -0.090656 13 6 0 -2.987184 0.236654 0.044130 14 1 0 -1.880631 -1.540328 0.112898 15 1 0 -3.925140 -0.229560 0.337653 16 1 0 -3.014527 1.308634 -0.147589 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3906500 1.3545464 1.3393247 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8008881151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993814 -0.111013 0.000084 -0.003062 Ang= -12.75 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611283639 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524110 0.000088288 0.000378737 2 6 -0.000891788 -0.000792188 -0.000428126 3 1 -0.000056557 -0.000360688 -0.000495233 4 1 -0.000354473 0.000405687 0.000496955 5 1 -0.000235720 0.000571624 0.000058688 6 1 0.000462397 -0.000602540 0.000062866 7 6 0.001657696 -0.000353464 -0.000035204 8 6 -0.000903290 0.000548925 0.001225361 9 1 0.000386610 0.000467978 -0.000939040 10 1 0.000545291 0.000145175 0.000200174 11 1 -0.000430398 -0.000483695 -0.000552836 12 6 -0.000413615 0.001399630 0.000782085 13 6 0.001002349 -0.000577819 -0.000829794 14 1 -0.000014900 -0.000447977 -0.000361079 15 1 -0.000647948 -0.000360279 0.000144654 16 1 0.000418456 0.000351341 0.000291790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657696 RMS 0.000608880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254419 RMS 0.000401552 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.50D-03 DEPred=-1.33D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 8.4853D-01 1.5822D+00 Trust test= 1.13D+00 RLast= 5.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00238 0.01248 0.01288 Eigenvalues --- 0.02681 0.02682 0.02697 0.02776 0.03886 Eigenvalues --- 0.03931 0.05229 0.05328 0.09188 0.09364 Eigenvalues --- 0.12784 0.12875 0.14935 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16035 0.20169 0.21949 Eigenvalues --- 0.22026 0.22371 0.27407 0.28641 0.29115 Eigenvalues --- 0.37056 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.38761 Eigenvalues --- 0.53948 0.54387 RFO step: Lambda=-4.56878270D-04 EMin= 1.83622347D-03 Quartic linear search produced a step of 0.36916. Iteration 1 RMS(Cart)= 0.09824483 RMS(Int)= 0.00686981 Iteration 2 RMS(Cart)= 0.01072879 RMS(Int)= 0.00006547 Iteration 3 RMS(Cart)= 0.00008733 RMS(Int)= 0.00002581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92862 0.00009 -0.00289 0.00297 0.00008 2.92870 R2 2.07650 -0.00057 0.00349 -0.00340 0.00009 2.07659 R3 2.07635 -0.00018 0.00300 -0.00167 0.00133 2.07767 R4 2.84920 -0.00125 -0.00932 -0.00023 -0.00955 2.83965 R5 2.07606 -0.00044 0.00353 -0.00298 0.00056 2.07661 R6 2.07951 -0.00066 0.00349 -0.00368 -0.00019 2.07932 R7 2.84135 0.00036 -0.00937 0.00711 -0.00226 2.83909 R8 2.51921 0.00077 -0.00224 0.00264 0.00041 2.51962 R9 2.06319 -0.00030 0.00272 -0.00217 0.00055 2.06374 R10 2.05540 -0.00058 0.00091 -0.00199 -0.00108 2.05432 R11 2.05933 -0.00074 0.00210 -0.00335 -0.00125 2.05808 R12 2.51841 0.00103 -0.00274 0.00363 0.00090 2.51931 R13 2.06506 -0.00054 0.00308 -0.00325 -0.00017 2.06489 R14 2.05561 -0.00066 0.00079 -0.00218 -0.00139 2.05422 R15 2.05854 -0.00056 0.00218 -0.00280 -0.00062 2.05792 A1 1.90656 0.00023 -0.00328 0.00639 0.00305 1.90961 A2 1.88795 0.00027 -0.00097 0.00136 0.00036 1.88831 A3 1.96454 -0.00035 0.00315 -0.00294 0.00018 1.96473 A4 1.86551 -0.00016 -0.00731 0.00263 -0.00472 1.86079 A5 1.91424 0.00017 0.00604 -0.00184 0.00420 1.91844 A6 1.92222 -0.00015 0.00180 -0.00519 -0.00339 1.91884 A7 1.91346 0.00001 -0.00204 0.00268 0.00057 1.91403 A8 1.88295 0.00041 -0.00250 0.00392 0.00140 1.88435 A9 1.96769 -0.00040 0.00272 -0.00252 0.00017 1.96786 A10 1.86370 -0.00023 -0.00829 0.00173 -0.00660 1.85710 A11 1.91233 0.00041 0.00707 -0.00017 0.00689 1.91922 A12 1.92066 -0.00019 0.00239 -0.00536 -0.00295 1.91771 A13 2.17773 0.00081 0.00959 -0.00044 0.00915 2.18688 A14 2.02712 -0.00061 -0.00827 0.00051 -0.00776 2.01937 A15 2.07797 -0.00020 -0.00131 -0.00014 -0.00146 2.07651 A16 2.12815 0.00000 0.00411 -0.00225 0.00183 2.12998 A17 2.12082 0.00025 0.00511 -0.00110 0.00398 2.12480 A18 2.03414 -0.00025 -0.00924 0.00352 -0.00575 2.02840 A19 2.18520 0.00025 0.00962 -0.00370 0.00590 2.19110 A20 2.01919 0.00006 -0.00855 0.00539 -0.00318 2.01601 A21 2.07873 -0.00031 -0.00110 -0.00173 -0.00285 2.07587 A22 2.12727 0.00003 0.00403 -0.00191 0.00205 2.12932 A23 2.12095 0.00025 0.00487 -0.00086 0.00394 2.12488 A24 2.03489 -0.00028 -0.00890 0.00306 -0.00591 2.02898 D1 -3.13296 0.00008 0.00258 0.00010 0.00267 -3.13028 D2 -1.10963 0.00004 -0.00988 0.00575 -0.00409 -1.11371 D3 1.01481 -0.00017 -0.00686 0.00012 -0.00672 1.00809 D4 1.12568 -0.00001 0.01366 -0.00719 0.00644 1.13213 D5 -3.13417 -0.00004 0.00121 -0.00153 -0.00032 -3.13449 D6 -1.00973 -0.00026 0.00423 -0.00717 -0.00295 -1.01269 D7 -1.00217 0.00022 0.01005 0.00031 0.01034 -0.99183 D8 1.02116 0.00018 -0.00240 0.00597 0.00358 1.02474 D9 -3.13759 -0.00003 0.00062 0.00033 0.00094 -3.13664 D10 -1.81250 -0.00057 -0.07737 -0.14003 -0.21742 -2.02992 D11 1.29999 -0.00057 -0.07704 -0.14308 -0.22013 1.07986 D12 0.31394 -0.00039 -0.07524 -0.13517 -0.21038 0.10356 D13 -2.85675 -0.00039 -0.07491 -0.13821 -0.21309 -3.06985 D14 2.36237 -0.00057 -0.07948 -0.13614 -0.21563 2.14674 D15 -0.80832 -0.00057 -0.07915 -0.13919 -0.21834 -1.02667 D16 2.07597 -0.00005 -0.00803 0.00630 -0.00170 2.07427 D17 -1.05277 -0.00002 -0.00262 0.01000 0.00739 -1.04538 D18 -0.06009 -0.00008 -0.01224 0.00471 -0.00756 -0.06764 D19 3.09436 -0.00004 -0.00683 0.00841 0.00153 3.09590 D20 -2.10426 0.00007 -0.00774 0.00585 -0.00187 -2.10613 D21 1.05019 0.00011 -0.00233 0.00955 0.00722 1.05741 D22 3.11058 0.00008 0.00362 -0.00117 0.00244 3.11302 D23 -0.04433 0.00030 -0.00219 0.01423 0.01204 -0.03229 D24 -0.00113 0.00009 0.00338 0.00195 0.00533 0.00420 D25 3.12715 0.00032 -0.00242 0.01735 0.01493 -3.14111 D26 3.13963 0.00031 -0.00608 0.02354 0.01747 -3.12609 D27 0.01222 -0.00003 0.00482 -0.00192 0.00292 0.01514 D28 -0.01523 0.00028 -0.01166 0.01977 0.00809 -0.00713 D29 3.14056 -0.00006 -0.00075 -0.00569 -0.00645 3.13410 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.466147 0.001800 NO RMS Displacement 0.106075 0.001200 NO Predicted change in Energy=-4.450996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163680 -0.940083 0.882570 2 6 0 0.581919 -0.985371 -0.475339 3 1 0 0.104925 -0.017752 1.416142 4 1 0 0.195634 -1.776195 1.499512 5 1 0 0.307285 -1.900805 -1.017678 6 1 0 0.225002 -0.143047 -1.086752 7 6 0 -1.655656 -1.024025 0.724421 8 6 0 -2.521304 -0.068097 1.062971 9 1 0 -2.032545 -1.941090 0.266604 10 1 0 -3.590931 -0.174921 0.900892 11 1 0 -2.194901 0.864205 1.521651 12 6 0 2.074427 -0.908544 -0.321491 13 6 0 2.942363 -1.844325 -0.706615 14 1 0 2.451235 -0.007370 0.168281 15 1 0 4.013052 -1.734774 -0.553983 16 1 0 2.616553 -2.762931 -1.192352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549801 0.000000 3 H 1.098882 2.177500 0.000000 4 H 1.099457 2.162095 1.762753 0.000000 5 H 2.180764 1.098897 3.083880 2.522744 0.000000 6 H 2.159761 1.100329 2.508903 3.058888 1.761038 7 C 1.502681 2.539224 2.142593 2.143315 2.767090 8 C 2.520177 3.582984 2.650347 3.238813 3.960912 9 H 2.207733 2.880850 3.096682 2.551868 2.669421 10 H 3.511674 4.468054 3.734907 4.154575 4.675005 11 H 2.791010 3.888396 2.465396 3.561861 4.511585 12 C 2.541630 1.502383 2.773413 2.756580 2.142907 13 C 3.604257 2.522497 3.986668 3.523658 2.653976 14 H 2.866696 2.205692 2.657525 3.160484 3.096468 15 H 4.487796 3.512900 4.701385 4.334887 3.738354 16 H 3.918899 2.795276 4.544065 3.752417 2.471132 6 7 8 9 10 6 H 0.000000 7 C 2.755602 0.000000 8 C 3.488427 1.333326 0.000000 9 H 3.187640 1.092085 2.093128 0.000000 10 H 4.302684 2.120709 1.087098 2.439311 0.000000 11 H 3.697872 2.119380 1.089088 3.077528 1.847707 12 C 2.142891 3.875666 4.872764 4.275421 5.841978 13 C 3.228452 4.884930 6.011495 5.070132 6.932166 14 H 2.559224 4.267251 5.052752 4.883977 6.088724 15 H 4.143279 5.854377 6.934707 6.104521 7.897491 16 H 3.548867 4.994956 6.224643 4.941466 7.043601 11 12 13 14 15 11 H 0.000000 12 C 4.976643 0.000000 13 C 6.220353 1.333161 0.000000 14 H 4.917096 1.092692 2.093097 0.000000 15 H 7.042842 2.120135 1.087047 2.438209 0.000000 16 H 6.608481 2.119209 1.089004 3.077624 1.847926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561422 -0.208635 0.505275 2 6 0 -0.555164 0.202467 -0.487759 3 1 0 0.672576 -1.301855 0.497725 4 1 0 0.237860 0.067480 1.519116 5 1 0 -0.661929 1.296156 -0.492095 6 1 0 -0.230808 -0.082109 -1.499951 7 6 0 1.879370 0.442113 0.192882 8 6 0 2.990441 -0.201484 -0.166372 9 1 0 1.892968 1.532903 0.244287 10 1 0 3.910441 0.325752 -0.405966 11 1 0 3.027207 -1.287921 -0.232823 12 6 0 -1.876443 -0.440651 -0.175068 13 6 0 -2.999567 0.207231 0.135027 14 1 0 -1.883594 -1.533198 -0.191416 15 1 0 -3.922856 -0.318227 0.365466 16 1 0 -3.042225 1.294780 0.171744 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1724920 1.3372184 1.3177906 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5396043975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996704 -0.081094 -0.000401 -0.002017 Ang= -9.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611674717 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609223 0.000171162 0.000480793 2 6 -0.001921017 -0.000200146 -0.000943036 3 1 -0.000395921 -0.000423338 -0.000235776 4 1 -0.000029027 -0.000142904 0.000054350 5 1 0.000409459 0.000209011 0.000516833 6 1 0.000333599 -0.000112849 0.000188451 7 6 -0.000550307 0.000237232 -0.001160205 8 6 -0.000464103 0.000746875 0.000524000 9 1 0.000019109 0.000115363 0.000106174 10 1 0.000153158 -0.000514854 0.000273052 11 1 0.000226286 -0.000277086 -0.000371033 12 6 0.000698604 0.000805943 0.001254090 13 6 0.000216257 -0.001045101 -0.000241502 14 1 0.000040886 -0.000317865 -0.000431026 15 1 -0.000165827 0.000393569 -0.000067857 16 1 -0.000180379 0.000354986 0.000052692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921017 RMS 0.000585851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673506 RMS 0.000273477 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -3.91D-04 DEPred=-4.45D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 1.4270D+00 1.5914D+00 Trust test= 8.79D-01 RLast= 5.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00241 0.01258 0.01337 Eigenvalues --- 0.02657 0.02681 0.02683 0.02858 0.03909 Eigenvalues --- 0.03914 0.05277 0.05324 0.09199 0.09351 Eigenvalues --- 0.12772 0.12922 0.15231 0.16000 0.16000 Eigenvalues --- 0.16005 0.16007 0.16013 0.20279 0.21940 Eigenvalues --- 0.22022 0.22314 0.27617 0.28550 0.29175 Eigenvalues --- 0.37055 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37250 0.38401 Eigenvalues --- 0.53941 0.54236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.54714542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03239 -0.03239 Iteration 1 RMS(Cart)= 0.02080545 RMS(Int)= 0.00020016 Iteration 2 RMS(Cart)= 0.00037923 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92870 -0.00056 0.00000 -0.00168 -0.00168 2.92702 R2 2.07659 -0.00057 0.00000 -0.00138 -0.00138 2.07521 R3 2.07767 0.00013 0.00004 0.00061 0.00065 2.07832 R4 2.83965 0.00066 -0.00031 0.00236 0.00205 2.84171 R5 2.07661 -0.00053 0.00002 -0.00128 -0.00126 2.07535 R6 2.07932 -0.00030 -0.00001 -0.00062 -0.00063 2.07869 R7 2.83909 0.00067 -0.00007 0.00249 0.00242 2.84151 R8 2.51962 0.00013 0.00001 0.00010 0.00011 2.51973 R9 2.06374 -0.00015 0.00002 -0.00026 -0.00025 2.06350 R10 2.05432 -0.00014 -0.00004 -0.00021 -0.00024 2.05407 R11 2.05808 -0.00033 -0.00004 -0.00078 -0.00082 2.05726 R12 2.51931 0.00020 0.00003 0.00026 0.00029 2.51960 R13 2.06489 -0.00044 -0.00001 -0.00110 -0.00111 2.06378 R14 2.05422 -0.00013 -0.00005 -0.00018 -0.00023 2.05399 R15 2.05792 -0.00027 -0.00002 -0.00062 -0.00064 2.05728 A1 1.90961 0.00023 0.00010 0.00231 0.00240 1.91201 A2 1.88831 -0.00001 0.00001 0.00001 0.00002 1.88833 A3 1.96473 -0.00008 0.00001 -0.00030 -0.00030 1.96443 A4 1.86079 0.00003 -0.00015 0.00081 0.00066 1.86145 A5 1.91844 -0.00020 0.00014 -0.00245 -0.00231 1.91612 A6 1.91884 0.00003 -0.00011 -0.00026 -0.00037 1.91847 A7 1.91403 0.00000 0.00002 -0.00093 -0.00092 1.91310 A8 1.88435 0.00025 0.00005 0.00296 0.00301 1.88736 A9 1.96786 -0.00025 0.00001 -0.00167 -0.00167 1.96619 A10 1.85710 0.00014 -0.00021 0.00342 0.00320 1.86030 A11 1.91922 -0.00005 0.00022 -0.00293 -0.00271 1.91651 A12 1.91771 -0.00006 -0.00010 -0.00044 -0.00053 1.91718 A13 2.18688 0.00001 0.00030 0.00040 0.00060 2.18748 A14 2.01937 0.00004 -0.00025 0.00029 -0.00005 2.01932 A15 2.07651 -0.00004 -0.00005 -0.00001 -0.00015 2.07637 A16 2.12998 -0.00031 0.00006 -0.00194 -0.00189 2.12810 A17 2.12480 -0.00017 0.00013 -0.00116 -0.00104 2.12376 A18 2.02840 0.00048 -0.00019 0.00309 0.00289 2.03129 A19 2.19110 -0.00063 0.00019 -0.00269 -0.00252 2.18858 A20 2.01601 0.00051 -0.00010 0.00267 0.00255 2.01856 A21 2.07587 0.00012 -0.00009 0.00026 0.00014 2.07601 A22 2.12932 -0.00028 0.00007 -0.00176 -0.00170 2.12762 A23 2.12488 -0.00015 0.00013 -0.00100 -0.00089 2.12400 A24 2.02898 0.00043 -0.00019 0.00277 0.00256 2.03154 D1 -3.13028 -0.00010 0.00009 -0.00922 -0.00913 -3.13941 D2 -1.11371 0.00020 -0.00013 -0.00403 -0.00416 -1.11787 D3 1.00809 0.00014 -0.00022 -0.00359 -0.00381 1.00428 D4 1.13213 -0.00025 0.00021 -0.01142 -0.01121 1.12092 D5 -3.13449 0.00005 -0.00001 -0.00623 -0.00624 -3.14073 D6 -1.01269 -0.00001 -0.00010 -0.00580 -0.00589 -1.01858 D7 -0.99183 -0.00024 0.00033 -0.01091 -0.01057 -1.00240 D8 1.02474 0.00006 0.00012 -0.00572 -0.00560 1.01914 D9 -3.13664 0.00000 0.00003 -0.00528 -0.00525 3.14129 D10 -2.02992 -0.00025 -0.00704 -0.03793 -0.04497 -2.07489 D11 1.07986 0.00007 -0.00713 -0.01255 -0.01968 1.06018 D12 0.10356 -0.00015 -0.00681 -0.03694 -0.04376 0.05980 D13 -3.06985 0.00017 -0.00690 -0.01156 -0.01846 -3.08831 D14 2.14674 -0.00021 -0.00698 -0.03756 -0.04454 2.10219 D15 -1.02667 0.00012 -0.00707 -0.01218 -0.01925 -1.04592 D16 2.07427 -0.00003 -0.00006 -0.00428 -0.00433 2.06994 D17 -1.04538 -0.00022 0.00024 -0.01747 -0.01723 -1.06261 D18 -0.06764 0.00018 -0.00024 0.00025 0.00000 -0.06764 D19 3.09590 -0.00001 0.00005 -0.01295 -0.01291 3.08299 D20 -2.10613 0.00008 -0.00006 -0.00193 -0.00198 -2.10811 D21 1.05741 -0.00011 0.00023 -0.01512 -0.01489 1.04252 D22 3.11302 0.00055 0.00008 0.02728 0.02736 3.14038 D23 -0.03229 0.00038 0.00039 0.02112 0.02151 -0.01078 D24 0.00420 0.00022 0.00017 0.00113 0.00131 0.00550 D25 -3.14111 0.00005 0.00048 -0.00503 -0.00454 3.13753 D26 -3.12609 -0.00030 0.00057 -0.01322 -0.01265 -3.13874 D27 0.01514 -0.00002 0.00009 -0.00372 -0.00362 0.01152 D28 -0.00713 -0.00009 0.00026 0.00042 0.00068 -0.00646 D29 3.13410 0.00019 -0.00021 0.00991 0.00970 -3.13939 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.071548 0.001800 NO RMS Displacement 0.020743 0.001200 NO Predicted change in Energy=-3.785329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165766 -0.933437 0.869996 2 6 0 0.584872 -0.987180 -0.483809 3 1 0 0.101665 -0.010782 1.402092 4 1 0 0.186981 -1.769312 1.491643 5 1 0 0.316423 -1.908511 -1.017840 6 1 0 0.232051 -0.150322 -1.104438 7 6 0 -1.658443 -1.011688 0.705347 8 6 0 -2.526002 -0.071214 1.080531 9 1 0 -2.035612 -1.920558 0.231992 10 1 0 -3.596910 -0.185352 0.933462 11 1 0 -2.198927 0.850072 1.559512 12 6 0 2.077722 -0.908673 -0.321828 13 6 0 2.945415 -1.850526 -0.692981 14 1 0 2.455043 0.001810 0.148648 15 1 0 4.016168 -1.735165 -0.546053 16 1 0 2.618697 -2.774287 -1.167441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548914 0.000000 3 H 1.098153 2.177950 0.000000 4 H 1.099802 2.161587 1.762875 0.000000 5 H 2.178807 1.098228 3.082786 2.516672 0.000000 6 H 2.160998 1.099997 2.513794 3.059868 1.762341 7 C 1.503767 2.539125 2.141319 2.144258 2.770155 8 C 2.521600 3.600513 2.647959 3.226891 3.982236 9 H 2.208569 2.872369 3.095857 2.559202 2.663511 10 H 3.512322 4.487638 3.732231 4.139847 4.700110 11 H 2.791072 3.911547 2.461417 3.543775 4.536465 12 C 2.540531 1.503663 2.771806 2.757586 2.141561 13 C 3.600472 2.522157 3.982575 3.519678 2.649621 14 H 2.874660 2.208085 2.666396 3.175628 3.095757 15 H 4.487375 3.512427 4.700223 4.337746 3.733730 16 H 3.910641 2.792409 4.535958 3.740848 2.464227 6 7 8 9 10 6 H 0.000000 7 C 2.755220 0.000000 8 C 3.519546 1.333384 0.000000 9 H 3.172077 1.091955 2.092982 0.000000 10 H 4.337650 2.119558 1.086969 2.437346 0.000000 11 H 3.742603 2.118460 1.088655 3.076585 1.848891 12 C 2.143379 3.876161 4.884897 4.272018 5.856654 13 C 3.228363 4.884104 6.020606 5.066666 6.944072 14 H 2.556376 4.272921 5.067992 4.885532 6.105497 15 H 4.140417 5.855820 6.943666 6.104405 7.908846 16 H 3.547568 4.990793 6.231205 4.934557 7.053379 11 12 13 14 15 11 H 0.000000 12 C 4.992230 0.000000 13 C 6.231469 1.333316 0.000000 14 H 4.936550 1.092107 2.092833 0.000000 15 H 7.052962 2.119183 1.086926 2.436555 0.000000 16 H 6.616779 2.118545 1.088665 3.076619 1.849005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560704 -0.213968 0.489772 2 6 0 -0.560448 0.213705 -0.489640 3 1 0 0.672946 -1.306101 0.465554 4 1 0 0.243797 0.047755 1.509887 5 1 0 -0.672052 1.306031 -0.467889 6 1 0 -0.242952 -0.049273 -1.509460 7 6 0 1.878571 0.440205 0.178969 8 6 0 2.999794 -0.202155 -0.149888 9 1 0 1.889029 1.531000 0.228203 10 1 0 3.924009 0.327917 -0.365181 11 1 0 3.040195 -1.288477 -0.208537 12 6 0 -1.879235 -0.439471 -0.181154 13 6 0 -2.999647 0.202049 0.151803 14 1 0 -1.890367 -1.530260 -0.233622 15 1 0 -3.923500 -0.328894 0.366290 16 1 0 -3.039531 1.288112 0.215586 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2946927 1.3345100 1.3141216 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4808563080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006198 -0.000143 -0.000127 Ang= -0.71 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706126 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462532 0.000331548 -0.000554322 2 6 -0.000468672 -0.000194372 0.000106269 3 1 -0.000082888 -0.000110918 -0.000005770 4 1 -0.000221792 0.000000055 -0.000059716 5 1 0.000104644 0.000054367 0.000157997 6 1 0.000219862 -0.000079038 0.000109685 7 6 -0.000260488 -0.000499078 0.000572157 8 6 -0.000172076 0.000236527 0.000286047 9 1 0.000025817 0.000121454 -0.000156649 10 1 0.000108651 -0.000051894 -0.000183750 11 1 0.000081875 -0.000041291 -0.000137910 12 6 0.000235396 0.000608302 -0.000146901 13 6 0.000142228 -0.000303644 -0.000304822 14 1 -0.000022151 -0.000170840 0.000067849 15 1 -0.000075769 0.000034772 0.000144197 16 1 -0.000077167 0.000064049 0.000105641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608302 RMS 0.000238932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396077 RMS 0.000121200 Search for a local minimum. Step number 5 out of a maximum of 78 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 5 DE= -3.14D-05 DEPred=-3.79D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 2.4000D+00 2.9718D-01 Trust test= 8.30D-01 RLast= 9.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00238 0.00240 0.01258 0.01610 Eigenvalues --- 0.02550 0.02682 0.02700 0.03250 0.03868 Eigenvalues --- 0.04039 0.05102 0.05317 0.09160 0.09224 Eigenvalues --- 0.12725 0.12972 0.14309 0.15936 0.16000 Eigenvalues --- 0.16002 0.16009 0.16017 0.20029 0.21680 Eigenvalues --- 0.21984 0.22845 0.27088 0.28461 0.29116 Eigenvalues --- 0.36827 0.37123 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37263 0.38218 Eigenvalues --- 0.53935 0.54192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.02266792D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85217 0.15108 -0.00325 Iteration 1 RMS(Cart)= 0.00219329 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92702 -0.00018 0.00025 -0.00117 -0.00093 2.92610 R2 2.07521 -0.00012 0.00020 -0.00080 -0.00059 2.07462 R3 2.07832 -0.00010 -0.00009 -0.00028 -0.00038 2.07795 R4 2.84171 0.00019 -0.00033 0.00150 0.00117 2.84288 R5 2.07535 -0.00015 0.00019 -0.00085 -0.00066 2.07469 R6 2.07869 -0.00019 0.00009 -0.00077 -0.00068 2.07801 R7 2.84151 0.00020 -0.00036 0.00138 0.00102 2.84253 R8 2.51973 0.00008 -0.00001 0.00027 0.00025 2.51999 R9 2.06350 -0.00004 0.00004 -0.00030 -0.00026 2.06324 R10 2.05407 -0.00008 0.00003 -0.00033 -0.00030 2.05378 R11 2.05726 -0.00007 0.00012 -0.00045 -0.00033 2.05693 R12 2.51960 0.00015 -0.00004 0.00040 0.00036 2.51997 R13 2.06378 -0.00012 0.00016 -0.00068 -0.00052 2.06326 R14 2.05399 -0.00005 0.00003 -0.00026 -0.00023 2.05376 R15 2.05728 -0.00008 0.00009 -0.00043 -0.00034 2.05694 A1 1.91201 -0.00005 -0.00035 0.00116 0.00081 1.91283 A2 1.88833 -0.00003 0.00000 -0.00002 -0.00002 1.88831 A3 1.96443 0.00040 0.00004 0.00135 0.00140 1.96583 A4 1.86145 0.00007 -0.00011 0.00044 0.00033 1.86177 A5 1.91612 -0.00013 0.00036 -0.00081 -0.00046 1.91567 A6 1.91847 -0.00027 0.00004 -0.00215 -0.00211 1.91636 A7 1.91310 -0.00007 0.00014 -0.00057 -0.00044 1.91267 A8 1.88736 0.00005 -0.00044 0.00139 0.00095 1.88831 A9 1.96619 0.00015 0.00025 -0.00022 0.00003 1.96622 A10 1.86030 0.00008 -0.00049 0.00200 0.00151 1.86181 A11 1.91651 -0.00006 0.00042 -0.00130 -0.00087 1.91563 A12 1.91718 -0.00016 0.00007 -0.00114 -0.00107 1.91611 A13 2.18748 -0.00009 -0.00006 -0.00068 -0.00073 2.18675 A14 2.01932 0.00005 -0.00002 0.00051 0.00050 2.01982 A15 2.07637 0.00004 0.00002 0.00014 0.00016 2.07653 A16 2.12810 -0.00012 0.00028 -0.00126 -0.00098 2.12712 A17 2.12376 -0.00004 0.00017 -0.00061 -0.00044 2.12332 A18 2.03129 0.00016 -0.00045 0.00191 0.00145 2.03275 A19 2.18858 -0.00026 0.00039 -0.00206 -0.00167 2.18691 A20 2.01856 0.00016 -0.00039 0.00158 0.00119 2.01975 A21 2.07601 0.00010 -0.00003 0.00046 0.00043 2.07644 A22 2.12762 -0.00007 0.00026 -0.00095 -0.00069 2.12693 A23 2.12400 -0.00007 0.00014 -0.00072 -0.00058 2.12342 A24 2.03154 0.00014 -0.00040 0.00169 0.00129 2.03283 D1 -3.13941 -0.00005 0.00136 -0.00421 -0.00285 3.14092 D2 -1.11787 0.00004 0.00060 -0.00137 -0.00077 -1.11864 D3 1.00428 -0.00003 0.00054 -0.00198 -0.00144 1.00284 D4 1.12092 -0.00009 0.00168 -0.00535 -0.00367 1.11725 D5 -3.14073 0.00000 0.00092 -0.00250 -0.00158 3.14088 D6 -1.01858 -0.00007 0.00086 -0.00311 -0.00225 -1.02083 D7 -1.00240 0.00002 0.00160 -0.00349 -0.00189 -1.00430 D8 1.01914 0.00011 0.00084 -0.00065 0.00019 1.01933 D9 3.14129 0.00004 0.00078 -0.00126 -0.00048 3.14081 D10 -2.07489 0.00006 0.00594 -0.00097 0.00498 -2.06991 D11 1.06018 -0.00010 0.00219 -0.00485 -0.00266 1.05753 D12 0.05980 0.00017 0.00578 0.00087 0.00665 0.06646 D13 -3.08831 0.00001 0.00204 -0.00301 -0.00098 -3.08929 D14 2.10219 0.00002 0.00588 -0.00034 0.00554 2.10774 D15 -1.04592 -0.00014 0.00214 -0.00422 -0.00209 -1.04801 D16 2.06994 -0.00007 0.00063 -0.00215 -0.00152 2.06842 D17 -1.06261 0.00004 0.00257 0.00113 0.00370 -1.05891 D18 -0.06764 -0.00004 -0.00002 -0.00032 -0.00035 -0.06799 D19 3.08299 0.00006 0.00191 0.00296 0.00487 3.08786 D20 -2.10811 -0.00002 0.00029 -0.00132 -0.00104 -2.10915 D21 1.04252 0.00009 0.00222 0.00196 0.00418 1.04671 D22 3.14038 -0.00021 -0.00404 -0.00228 -0.00632 3.13406 D23 -0.01078 0.00002 -0.00314 0.00290 -0.00024 -0.01102 D24 0.00550 -0.00005 -0.00018 0.00171 0.00154 0.00704 D25 3.13753 0.00018 0.00072 0.00690 0.00762 -3.13804 D26 -3.13874 0.00016 0.00193 0.00265 0.00457 -3.13416 D27 0.01152 -0.00001 0.00055 0.00059 0.00113 0.01265 D28 -0.00646 0.00005 -0.00007 -0.00073 -0.00080 -0.00726 D29 -3.13939 -0.00012 -0.00145 -0.00279 -0.00424 3.13956 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007912 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-5.811226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165212 -0.934397 0.870035 2 6 0 0.584288 -0.986957 -0.483887 3 1 0 0.101899 -0.012658 1.403232 4 1 0 0.187350 -1.771108 1.490309 5 1 0 0.317593 -1.909104 -1.016664 6 1 0 0.231175 -0.150653 -1.104460 7 6 0 -1.658780 -1.013856 0.708426 8 6 0 -2.525268 -0.071243 1.081188 9 1 0 -2.036468 -1.921453 0.233361 10 1 0 -3.595760 -0.184086 0.931274 11 1 0 -2.196433 0.851714 1.555326 12 6 0 2.077688 -0.906463 -0.322949 13 6 0 2.944671 -1.849218 -0.694162 14 1 0 2.455005 0.002204 0.150394 15 1 0 4.015099 -1.735181 -0.544753 16 1 0 2.616531 -2.772667 -1.167836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548424 0.000000 3 H 1.097839 2.177883 0.000000 4 H 1.099602 2.160995 1.762678 0.000000 5 H 2.177794 1.097876 3.082033 2.514144 0.000000 6 H 2.161019 1.099638 2.514810 3.059513 1.762761 7 C 1.504386 2.540411 2.141295 2.143121 2.771905 8 C 2.521802 3.599629 2.647480 3.227262 3.982534 9 H 2.209351 2.873341 3.095918 2.558884 2.665393 10 H 3.512175 4.485541 3.731596 4.140420 4.699413 11 H 2.790283 3.907878 2.460204 3.544834 4.534047 12 C 2.540589 1.504203 2.771702 2.758422 2.141136 13 C 3.599303 2.521729 3.981629 3.518640 2.647476 14 H 2.874133 2.209149 2.665883 3.175259 3.095748 15 H 4.485296 3.511981 4.698390 4.335254 3.731555 16 H 3.907716 2.790440 4.533366 3.737616 2.460428 6 7 8 9 10 6 H 0.000000 7 C 2.757463 0.000000 8 C 3.518713 1.333519 0.000000 9 H 3.172964 1.091818 2.093087 0.000000 10 H 4.334831 2.118979 1.086812 2.436579 0.000000 11 H 3.737978 2.118175 1.088480 3.076302 1.849443 12 C 2.142806 3.877688 4.884301 4.273870 5.855162 13 C 3.227465 4.884347 6.019410 5.067274 6.942042 14 H 2.558016 4.273992 5.067040 4.886785 6.103789 15 H 4.140300 5.855226 6.941814 6.104230 7.906309 16 H 3.545264 4.989194 6.228475 4.933388 7.049792 11 12 13 14 15 11 H 0.000000 12 C 4.988709 0.000000 13 C 6.227855 1.333509 0.000000 14 H 4.932685 1.091833 2.093039 0.000000 15 H 7.048794 2.118852 1.086805 2.436315 0.000000 16 H 6.611836 2.118231 1.088485 3.076318 1.849487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560082 -0.211764 0.490771 2 6 0 -0.560171 0.212343 -0.490444 3 1 0 0.672586 -1.303652 0.471451 4 1 0 0.243248 0.054750 1.509452 5 1 0 -0.673020 1.304222 -0.470495 6 1 0 -0.243004 -0.053510 -1.509233 7 6 0 1.879406 0.441038 0.180266 8 6 0 2.999108 -0.203534 -0.149989 9 1 0 1.890282 1.531936 0.223728 10 1 0 3.922328 0.325833 -0.370431 11 1 0 3.036563 -1.289727 -0.209739 12 6 0 -1.879322 -0.440925 -0.181080 13 6 0 -2.999040 0.202862 0.150606 14 1 0 -1.890151 -1.531754 -0.226602 15 1 0 -3.922100 -0.327217 0.369974 16 1 0 -3.037104 1.288997 0.211109 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2710294 1.3348357 1.3144727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4840785086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001511 -0.000008 0.000056 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611711378 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068632 -0.000001206 -0.000247115 2 6 -0.000009354 0.000004024 0.000163062 3 1 -0.000012475 0.000048427 0.000061449 4 1 0.000001155 -0.000036083 0.000038146 5 1 0.000008675 -0.000026756 -0.000056471 6 1 -0.000011790 0.000016206 -0.000026994 7 6 0.000060817 0.000084936 0.000052754 8 6 0.000040164 0.000016491 -0.000091777 9 1 0.000008094 -0.000062308 0.000041196 10 1 -0.000022863 -0.000011802 -0.000003569 11 1 0.000004819 -0.000012481 0.000076540 12 6 0.000009888 -0.000072899 0.000022710 13 6 -0.000019453 0.000028815 -0.000004962 14 1 -0.000007741 0.000041186 -0.000014675 15 1 0.000029655 -0.000006561 0.000007191 16 1 -0.000010960 -0.000009986 -0.000017484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247115 RMS 0.000056570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099075 RMS 0.000029057 Search for a local minimum. Step number 6 out of a maximum of 78 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 5 6 DE= -5.25D-06 DEPred=-5.81D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.4000D+00 5.8220D-02 Trust test= 9.04D-01 RLast= 1.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00238 0.00241 0.01259 0.01667 Eigenvalues --- 0.02668 0.02682 0.02803 0.03385 0.03848 Eigenvalues --- 0.04012 0.05141 0.05311 0.08687 0.09216 Eigenvalues --- 0.12754 0.12985 0.14328 0.15897 0.16000 Eigenvalues --- 0.16002 0.16008 0.16049 0.20048 0.21254 Eigenvalues --- 0.21997 0.22471 0.27395 0.28487 0.29100 Eigenvalues --- 0.36993 0.37117 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37248 0.37267 0.38626 Eigenvalues --- 0.53917 0.54242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.54374268D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89999 0.08606 0.01034 0.00361 Iteration 1 RMS(Cart)= 0.00071447 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92610 -0.00007 0.00012 -0.00036 -0.00024 2.92586 R2 2.07462 0.00007 0.00008 0.00007 0.00015 2.07477 R3 2.07795 0.00005 0.00002 0.00008 0.00010 2.07805 R4 2.84288 -0.00010 -0.00011 -0.00019 -0.00030 2.84258 R5 2.07469 0.00005 0.00008 0.00002 0.00010 2.07479 R6 2.07801 0.00003 0.00008 -0.00002 0.00005 2.07807 R7 2.84253 0.00000 -0.00013 0.00014 0.00002 2.84255 R8 2.51999 -0.00003 -0.00003 -0.00001 -0.00003 2.51995 R9 2.06324 0.00003 0.00003 0.00004 0.00007 2.06331 R10 2.05378 0.00002 0.00004 0.00001 0.00005 2.05382 R11 2.05693 0.00002 0.00005 0.00000 0.00005 2.05698 R12 2.51997 0.00000 -0.00004 0.00005 0.00000 2.51997 R13 2.06326 0.00003 0.00007 -0.00002 0.00005 2.06331 R14 2.05376 0.00003 0.00003 0.00003 0.00006 2.05383 R15 2.05694 0.00002 0.00005 -0.00001 0.00004 2.05698 A1 1.91283 0.00001 -0.00013 0.00041 0.00029 1.91311 A2 1.88831 -0.00001 0.00000 -0.00001 -0.00001 1.88830 A3 1.96583 0.00008 -0.00014 0.00056 0.00043 1.96625 A4 1.86177 0.00000 -0.00002 -0.00011 -0.00014 1.86163 A5 1.91567 -0.00005 0.00006 -0.00028 -0.00021 1.91546 A6 1.91636 -0.00004 0.00023 -0.00061 -0.00038 1.91598 A7 1.91267 0.00003 0.00005 0.00024 0.00029 1.91296 A8 1.88831 -0.00001 -0.00014 0.00014 0.00000 1.88831 A9 1.96622 0.00001 0.00002 0.00008 0.00010 1.96632 A10 1.86181 -0.00001 -0.00017 0.00003 -0.00014 1.86167 A11 1.91563 -0.00003 0.00010 -0.00027 -0.00017 1.91546 A12 1.91611 0.00000 0.00012 -0.00021 -0.00009 1.91602 A13 2.18675 0.00001 0.00003 0.00001 0.00005 2.18680 A14 2.01982 -0.00003 -0.00002 -0.00015 -0.00017 2.01965 A15 2.07653 0.00002 -0.00001 0.00014 0.00013 2.07666 A16 2.12712 -0.00001 0.00012 -0.00020 -0.00008 2.12704 A17 2.12332 0.00000 0.00004 -0.00005 0.00000 2.12331 A18 2.03275 0.00001 -0.00017 0.00024 0.00007 2.03282 A19 2.18691 0.00000 0.00018 -0.00023 -0.00005 2.18686 A20 2.01975 -0.00002 -0.00014 0.00006 -0.00008 2.01966 A21 2.07644 0.00002 -0.00003 0.00018 0.00014 2.07659 A22 2.12693 0.00001 0.00009 -0.00002 0.00007 2.12700 A23 2.12342 -0.00001 0.00006 -0.00014 -0.00009 2.12333 A24 2.03283 0.00000 -0.00014 0.00016 0.00002 2.03285 D1 3.14092 0.00000 0.00040 0.00025 0.00065 3.14157 D2 -1.11864 0.00000 0.00015 0.00048 0.00063 -1.11800 D3 1.00284 0.00000 0.00022 0.00037 0.00059 1.00343 D4 1.11725 0.00000 0.00050 0.00017 0.00067 1.11791 D5 3.14088 0.00000 0.00025 0.00040 0.00065 3.14153 D6 -1.02083 0.00000 0.00032 0.00029 0.00060 -1.02023 D7 -1.00430 0.00000 0.00030 0.00058 0.00088 -1.00342 D8 1.01933 0.00000 0.00005 0.00081 0.00086 1.02019 D9 3.14081 0.00001 0.00012 0.00070 0.00081 -3.14156 D10 -2.06991 -0.00002 0.00092 -0.00073 0.00018 -2.06973 D11 1.05753 0.00000 0.00134 -0.00035 0.00099 1.05851 D12 0.06646 0.00002 0.00071 -0.00002 0.00069 0.06715 D13 -3.08929 0.00004 0.00113 0.00037 0.00149 -3.08779 D14 2.10774 -0.00003 0.00085 -0.00067 0.00017 2.10791 D15 -1.04801 -0.00001 0.00127 -0.00029 0.00098 -1.04703 D16 2.06842 0.00002 0.00022 0.00074 0.00096 2.06938 D17 -1.05891 0.00000 -0.00016 0.00021 0.00006 -1.05885 D18 -0.06799 -0.00001 0.00006 0.00058 0.00064 -0.06735 D19 3.08786 -0.00003 -0.00031 0.00005 -0.00026 3.08760 D20 -2.10915 0.00002 0.00014 0.00083 0.00097 -2.10818 D21 1.04671 0.00000 -0.00024 0.00030 0.00006 1.04677 D22 3.13406 0.00001 0.00024 0.00005 0.00029 3.13435 D23 -0.01102 -0.00005 -0.00032 -0.00129 -0.00161 -0.01263 D24 0.00704 -0.00001 -0.00019 -0.00035 -0.00054 0.00650 D25 -3.13804 -0.00007 -0.00075 -0.00168 -0.00243 -3.14047 D26 -3.13416 0.00000 -0.00034 0.00026 -0.00008 -3.13425 D27 0.01265 0.00000 -0.00007 -0.00019 -0.00027 0.01238 D28 -0.00726 0.00001 0.00004 0.00080 0.00085 -0.00641 D29 3.13956 0.00002 0.00031 0.00035 0.00066 3.14022 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-2.883793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165332 -0.933820 0.869787 2 6 0 0.584518 -0.986710 -0.483782 3 1 0 0.101329 -0.011890 1.403047 4 1 0 0.187188 -1.770321 1.490464 5 1 0 0.317770 -1.908704 -1.016907 6 1 0 0.231951 -0.150242 -1.104495 7 6 0 -1.658740 -1.013792 0.708428 8 6 0 -2.525480 -0.071234 1.080679 9 1 0 -2.036130 -1.922232 0.234657 10 1 0 -3.595984 -0.184709 0.931148 11 1 0 -2.197008 0.851507 1.555549 12 6 0 2.077924 -0.906791 -0.322517 13 6 0 2.944653 -1.849493 -0.694465 14 1 0 2.455410 0.001776 0.150944 15 1 0 4.015147 -1.735978 -0.544887 16 1 0 2.616162 -2.772492 -1.168818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548297 0.000000 3 H 1.097920 2.178042 0.000000 4 H 1.099657 2.160917 1.762695 0.000000 5 H 2.177935 1.097930 3.082357 2.514580 0.000000 6 H 2.160930 1.099666 2.514750 3.059488 1.762732 7 C 1.504227 2.540533 2.141061 2.142747 2.772046 8 C 2.521672 3.599684 2.647182 3.226978 3.982491 9 H 2.209125 2.873875 3.095686 2.557981 2.665979 10 H 3.512023 4.485737 3.731311 4.139975 4.699420 11 H 2.790228 3.908300 2.459892 3.544377 4.534359 12 C 2.540574 1.504212 2.772245 2.758163 2.141062 13 C 3.599632 2.521709 3.982566 3.519062 2.647261 14 H 2.874085 2.209122 2.666391 3.174819 3.095693 15 H 4.485662 3.512029 4.699456 4.335562 3.731385 16 H 3.908112 2.790317 4.534291 3.738454 2.460043 6 7 8 9 10 6 H 0.000000 7 C 2.758101 0.000000 8 C 3.519184 1.333501 0.000000 9 H 3.174503 1.091855 2.093182 0.000000 10 H 4.335680 2.118938 1.086837 2.436643 0.000000 11 H 3.738875 2.118180 1.088507 3.076405 1.849529 12 C 2.142771 3.877751 4.884510 4.273991 5.855451 13 C 3.227124 4.884438 6.019610 5.067224 6.942194 14 H 2.557930 4.274154 5.067446 4.886998 6.104332 15 H 4.140083 5.855368 6.942164 6.104124 7.906607 16 H 3.544685 4.989175 6.228444 4.933205 7.049627 11 12 13 14 15 11 H 0.000000 12 C 4.989367 0.000000 13 C 6.228535 1.333511 0.000000 14 H 4.933554 1.091859 2.093149 0.000000 15 H 7.049665 2.118923 1.086838 2.436544 0.000000 16 H 6.612273 2.118199 1.088505 3.076390 1.849543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560253 -0.212101 0.490300 2 6 0 -0.560259 0.212051 -0.490399 3 1 0 0.673257 -1.304015 0.470773 4 1 0 0.243580 0.053971 1.509206 5 1 0 -0.673155 1.303984 -0.470738 6 1 0 -0.243561 -0.053961 -1.509323 7 6 0 1.879393 0.440998 0.180412 8 6 0 2.999187 -0.203149 -0.150285 9 1 0 1.890184 1.531866 0.225542 10 1 0 3.922398 0.326594 -0.369987 11 1 0 3.037181 -1.289382 -0.209458 12 6 0 -1.879437 -0.440960 -0.180560 13 6 0 -2.999159 0.203165 0.150464 14 1 0 -1.890384 -1.531818 -0.226001 15 1 0 -3.922338 -0.326630 0.370182 16 1 0 -3.037033 1.289370 0.210203 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751415 1.3347581 1.3143691 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4837890602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6-31G_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000010 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611711657 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006377 -0.000020840 -0.000077050 2 6 -0.000006347 0.000011142 0.000077846 3 1 0.000009776 0.000015721 0.000010897 4 1 0.000014581 -0.000015067 0.000021916 5 1 -0.000004121 -0.000007857 -0.000016727 6 1 -0.000009190 0.000008826 -0.000019575 7 6 0.000003096 0.000028049 0.000016402 8 6 -0.000001157 -0.000018603 0.000006368 9 1 -0.000001286 -0.000005285 -0.000011582 10 1 -0.000006943 -0.000000586 0.000002392 11 1 0.000003445 0.000009564 -0.000009831 12 6 0.000015123 -0.000023326 -0.000015236 13 6 -0.000011824 0.000017945 0.000014321 14 1 -0.000002981 0.000006559 0.000007884 15 1 0.000006654 -0.000000619 -0.000007350 16 1 -0.000002448 -0.000005622 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077846 RMS 0.000019746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043325 RMS 0.000009101 Search for a local minimum. Step number 7 out of a maximum of 78 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 5 6 7 DE= -2.79D-07 DEPred=-2.88D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 4.76D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00238 0.00241 0.01257 0.01666 Eigenvalues --- 0.02672 0.02680 0.03126 0.03571 0.03870 Eigenvalues --- 0.04059 0.05132 0.05271 0.08500 0.09246 Eigenvalues --- 0.12738 0.13019 0.14339 0.15738 0.15970 Eigenvalues --- 0.16001 0.16004 0.16009 0.20079 0.20346 Eigenvalues --- 0.21987 0.22380 0.27556 0.27635 0.29184 Eigenvalues --- 0.36744 0.37066 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37329 0.38013 Eigenvalues --- 0.53988 0.54201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.25183867D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94911 0.04316 0.00700 -0.00005 0.00078 Iteration 1 RMS(Cart)= 0.00016735 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92586 -0.00004 0.00002 -0.00018 -0.00016 2.92570 R2 2.07477 0.00002 0.00000 0.00007 0.00007 2.07483 R3 2.07805 0.00003 0.00000 0.00009 0.00008 2.07813 R4 2.84258 0.00000 0.00001 -0.00004 -0.00003 2.84255 R5 2.07479 0.00002 0.00000 0.00005 0.00005 2.07484 R6 2.07807 0.00002 0.00000 0.00006 0.00006 2.07813 R7 2.84255 0.00000 -0.00001 0.00002 0.00001 2.84256 R8 2.51995 0.00000 0.00000 -0.00001 -0.00001 2.51994 R9 2.06331 0.00001 0.00000 0.00003 0.00003 2.06334 R10 2.05382 0.00001 0.00000 0.00002 0.00002 2.05384 R11 2.05698 0.00000 0.00000 0.00001 0.00002 2.05700 R12 2.51997 -0.00001 0.00000 -0.00002 -0.00003 2.51994 R13 2.06331 0.00001 0.00000 0.00002 0.00002 2.06334 R14 2.05383 0.00001 0.00000 0.00002 0.00002 2.05384 R15 2.05698 0.00001 0.00000 0.00002 0.00002 2.05699 A1 1.91311 -0.00001 -0.00003 -0.00003 -0.00005 1.91306 A2 1.88830 0.00000 0.00000 0.00003 0.00003 1.88834 A3 1.96625 0.00001 -0.00003 0.00013 0.00010 1.96635 A4 1.86163 0.00000 0.00001 -0.00010 -0.00009 1.86154 A5 1.91546 0.00000 0.00001 -0.00004 -0.00003 1.91543 A6 1.91598 0.00000 0.00004 -0.00001 0.00003 1.91601 A7 1.91296 0.00000 -0.00001 0.00007 0.00006 1.91302 A8 1.88831 0.00000 -0.00001 0.00004 0.00003 1.88834 A9 1.96632 0.00000 0.00000 0.00004 0.00003 1.96635 A10 1.86167 -0.00001 0.00000 -0.00012 -0.00012 1.86155 A11 1.91546 0.00000 0.00001 -0.00003 -0.00002 1.91545 A12 1.91602 0.00000 0.00002 -0.00001 0.00000 1.91602 A13 2.18680 0.00001 0.00000 0.00008 0.00007 2.18687 A14 2.01965 -0.00001 0.00001 -0.00007 -0.00006 2.01959 A15 2.07666 -0.00001 -0.00001 -0.00001 -0.00001 2.07665 A16 2.12704 0.00000 0.00001 0.00000 0.00001 2.12705 A17 2.12331 0.00000 0.00000 -0.00001 -0.00001 2.12331 A18 2.03282 0.00000 -0.00001 0.00001 -0.00001 2.03281 A19 2.18686 0.00000 0.00001 0.00000 0.00001 2.18688 A20 2.01966 -0.00001 0.00000 -0.00005 -0.00005 2.01961 A21 2.07659 0.00000 -0.00001 0.00005 0.00004 2.07662 A22 2.12700 0.00001 0.00000 0.00005 0.00005 2.12704 A23 2.12333 0.00000 0.00001 -0.00003 -0.00002 2.12331 A24 2.03285 0.00000 -0.00001 -0.00002 -0.00002 2.03282 D1 3.14157 0.00000 -0.00001 0.00005 0.00005 -3.14157 D2 -1.11800 0.00000 -0.00002 -0.00002 -0.00004 -1.11804 D3 1.00343 0.00000 -0.00001 0.00001 0.00000 1.00343 D4 1.11791 0.00001 0.00000 0.00017 0.00016 1.11808 D5 3.14153 0.00000 -0.00002 0.00009 0.00007 -3.14158 D6 -1.02023 0.00001 -0.00001 0.00012 0.00012 -1.02011 D7 -1.00342 0.00000 -0.00003 0.00007 0.00004 -1.00338 D8 1.02019 0.00000 -0.00004 0.00000 -0.00005 1.02015 D9 -3.14156 0.00000 -0.00003 0.00003 0.00000 -3.14156 D10 -2.06973 0.00000 0.00015 0.00005 0.00020 -2.06953 D11 1.05851 0.00000 0.00016 0.00001 0.00017 1.05868 D12 0.06715 0.00000 0.00011 0.00007 0.00018 0.06733 D13 -3.08779 0.00000 0.00011 0.00004 0.00015 -3.08764 D14 2.10791 0.00000 0.00015 -0.00008 0.00007 2.10798 D15 -1.04703 0.00000 0.00015 -0.00011 0.00004 -1.04699 D16 2.06938 0.00000 -0.00003 0.00018 0.00015 2.06953 D17 -1.05885 0.00000 -0.00002 0.00012 0.00010 -1.05876 D18 -0.06735 0.00000 -0.00002 0.00008 0.00006 -0.06729 D19 3.08760 0.00000 -0.00002 0.00002 0.00000 3.08761 D20 -2.10818 0.00000 -0.00004 0.00025 0.00022 -2.10797 D21 1.04677 0.00000 -0.00003 0.00019 0.00016 1.04693 D22 3.13435 0.00000 0.00001 0.00005 0.00006 3.13441 D23 -0.01263 0.00001 0.00006 0.00023 0.00029 -0.01234 D24 0.00650 0.00000 0.00001 0.00009 0.00010 0.00660 D25 -3.14047 0.00001 0.00006 0.00027 0.00033 -3.14015 D26 -3.13425 -0.00001 -0.00004 -0.00016 -0.00019 -3.13444 D27 0.01238 0.00000 0.00001 -0.00009 -0.00008 0.01230 D28 -0.00641 -0.00001 -0.00004 -0.00009 -0.00014 -0.00655 D29 3.14022 0.00000 0.00000 -0.00002 -0.00003 3.14019 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.734470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0979 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6133 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1918 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6579 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6638 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7475 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7777 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.6044 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1922 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6616 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6657 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.748 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7801 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2942 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7176 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9839 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8704 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.657 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.472 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2979 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7181 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9796 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8679 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.658 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4735 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0013 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0567 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4923 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0517 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -180.0037 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.4546 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4917 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.4528 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -179.9981 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.5869 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.6484 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.8473 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -176.9174 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.7744 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -59.9903 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.5669 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.6678 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.8588 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 176.9065 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.7899 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 59.9754 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.5848 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.7234 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3724 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9358 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.5791 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.7096 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3673 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165332 -0.933820 0.869787 2 6 0 0.584518 -0.986710 -0.483782 3 1 0 0.101329 -0.011890 1.403047 4 1 0 0.187188 -1.770321 1.490464 5 1 0 0.317770 -1.908704 -1.016907 6 1 0 0.231951 -0.150242 -1.104495 7 6 0 -1.658740 -1.013792 0.708428 8 6 0 -2.525480 -0.071234 1.080679 9 1 0 -2.036130 -1.922232 0.234657 10 1 0 -3.595984 -0.184709 0.931148 11 1 0 -2.197008 0.851507 1.555549 12 6 0 2.077924 -0.906791 -0.322517 13 6 0 2.944653 -1.849493 -0.694465 14 1 0 2.455410 0.001776 0.150944 15 1 0 4.015147 -1.735978 -0.544887 16 1 0 2.616162 -2.772492 -1.168818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548297 0.000000 3 H 1.097920 2.178042 0.000000 4 H 1.099657 2.160917 1.762695 0.000000 5 H 2.177935 1.097930 3.082357 2.514580 0.000000 6 H 2.160930 1.099666 2.514750 3.059488 1.762732 7 C 1.504227 2.540533 2.141061 2.142747 2.772046 8 C 2.521672 3.599684 2.647182 3.226978 3.982491 9 H 2.209125 2.873875 3.095686 2.557981 2.665979 10 H 3.512023 4.485737 3.731311 4.139975 4.699420 11 H 2.790228 3.908300 2.459892 3.544377 4.534359 12 C 2.540574 1.504212 2.772245 2.758163 2.141062 13 C 3.599632 2.521709 3.982566 3.519062 2.647261 14 H 2.874085 2.209122 2.666391 3.174819 3.095693 15 H 4.485662 3.512029 4.699456 4.335562 3.731385 16 H 3.908112 2.790317 4.534291 3.738454 2.460043 6 7 8 9 10 6 H 0.000000 7 C 2.758101 0.000000 8 C 3.519184 1.333501 0.000000 9 H 3.174503 1.091855 2.093182 0.000000 10 H 4.335680 2.118938 1.086837 2.436643 0.000000 11 H 3.738875 2.118180 1.088507 3.076405 1.849529 12 C 2.142771 3.877751 4.884510 4.273991 5.855451 13 C 3.227124 4.884438 6.019610 5.067224 6.942194 14 H 2.557930 4.274154 5.067446 4.886998 6.104332 15 H 4.140083 5.855368 6.942164 6.104124 7.906607 16 H 3.544685 4.989175 6.228444 4.933205 7.049627 11 12 13 14 15 11 H 0.000000 12 C 4.989367 0.000000 13 C 6.228535 1.333511 0.000000 14 H 4.933554 1.091859 2.093149 0.000000 15 H 7.049665 2.118923 1.086838 2.436544 0.000000 16 H 6.612273 2.118199 1.088505 3.076390 1.849543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560253 -0.212101 0.490300 2 6 0 -0.560259 0.212051 -0.490399 3 1 0 0.673257 -1.304015 0.470773 4 1 0 0.243580 0.053971 1.509206 5 1 0 -0.673155 1.303984 -0.470738 6 1 0 -0.243561 -0.053961 -1.509323 7 6 0 1.879393 0.440998 0.180412 8 6 0 2.999187 -0.203149 -0.150285 9 1 0 1.890184 1.531866 0.225542 10 1 0 3.922398 0.326594 -0.369987 11 1 0 3.037181 -1.289382 -0.209458 12 6 0 -1.879437 -0.440960 -0.180560 13 6 0 -2.999159 0.203165 0.150464 14 1 0 -1.890384 -1.531818 -0.226001 15 1 0 -3.922338 -0.326630 0.370182 16 1 0 -3.037033 1.289370 0.210203 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751415 1.3347581 1.3143691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70912 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38018 -0.35061 -0.33831 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15797 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19136 0.20591 0.24356 0.29684 0.31245 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58046 0.60563 0.60754 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67848 0.68782 0.70375 Alpha virt. eigenvalues -- 0.74653 0.76288 0.79368 0.83501 0.84899 Alpha virt. eigenvalues -- 0.86695 0.87555 0.90046 0.90133 0.93157 Alpha virt. eigenvalues -- 0.93341 0.95925 0.96571 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30467 1.30961 1.33678 Alpha virt. eigenvalues -- 1.37827 1.47351 1.48768 1.60920 1.62165 Alpha virt. eigenvalues -- 1.67720 1.71138 1.75441 1.85529 1.90205 Alpha virt. eigenvalues -- 1.91174 1.94113 1.98933 1.99921 2.01711 Alpha virt. eigenvalues -- 2.08912 2.13619 2.20152 2.23352 2.25377 Alpha virt. eigenvalues -- 2.34893 2.35743 2.41829 2.46357 2.51930 Alpha virt. eigenvalues -- 2.59868 2.61720 2.78455 2.78808 2.85134 Alpha virt. eigenvalues -- 2.93630 4.10562 4.12834 4.18607 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054583 0.351903 0.367806 0.363114 -0.038443 -0.043984 2 C 0.351903 5.054572 -0.038434 -0.043982 0.367807 0.363116 3 H 0.367806 -0.038434 0.597642 -0.035490 0.005348 -0.004586 4 H 0.363114 -0.043982 -0.035490 0.596214 -0.004588 0.006297 5 H -0.038443 0.367807 0.005348 -0.004588 0.597654 -0.035488 6 H -0.043984 0.363116 -0.004586 0.006297 -0.035488 0.596206 7 C 0.388343 -0.041043 -0.037930 -0.032391 -0.002063 0.000502 8 C -0.032351 -0.001594 -0.006770 0.000818 0.000083 0.001651 9 H -0.056901 -0.002108 0.005399 -0.001956 0.004042 -0.000168 10 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012407 0.000191 0.007086 0.000154 0.000020 0.000066 12 C -0.041041 0.388346 -0.002060 0.000500 -0.037931 -0.032387 13 C -0.001597 -0.032353 0.000082 0.001652 -0.006770 0.000821 14 H -0.002106 -0.056898 0.004039 -0.000168 0.005400 -0.001958 15 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012404 0.000020 0.000066 0.007085 0.000154 7 8 9 10 11 12 1 C 0.388343 -0.032351 -0.056901 0.004904 -0.012407 -0.041041 2 C -0.041043 -0.001594 -0.002108 -0.000103 0.000191 0.388346 3 H -0.037930 -0.006770 0.005399 0.000054 0.007086 -0.002060 4 H -0.032391 0.000818 -0.001956 -0.000207 0.000154 0.000500 5 H -0.002063 0.000083 0.004042 0.000005 0.000020 -0.037931 6 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032387 7 C 4.770354 0.685005 0.367103 -0.024694 -0.035265 0.003960 8 C 0.685005 5.007056 -0.047490 0.365376 0.368719 -0.000045 9 H 0.367103 -0.047490 0.610156 -0.008202 0.006120 0.000030 10 H -0.024694 0.365376 -0.008202 0.568448 -0.043783 0.000002 11 H -0.035265 0.368719 0.006120 -0.043783 0.574899 -0.000008 12 C 0.003960 -0.000045 0.000030 0.000002 -0.000008 4.770353 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685002 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024693 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001597 -0.002106 -0.000103 0.000191 2 C -0.032353 -0.056898 0.004903 -0.012404 3 H 0.000082 0.004039 0.000005 0.000020 4 H 0.001652 -0.000168 -0.000051 0.000066 5 H -0.006770 0.005400 0.000054 0.007085 6 H 0.000821 -0.001958 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685002 0.367103 -0.024693 -0.035268 13 C 5.007052 -0.047491 0.365376 0.368720 14 H -0.047491 0.610160 -0.008204 0.006120 15 H 0.365376 -0.008204 0.568447 -0.043781 16 H 0.368720 0.006120 -0.043781 0.574898 Mulliken charges: 1 1 C -0.301913 2 C -0.301920 3 H 0.137788 4 H 0.150017 5 H 0.137786 6 H 0.150017 7 C -0.041860 8 C -0.340456 9 H 0.123968 10 H 0.138251 11 H 0.134208 12 C -0.041865 13 C -0.340448 14 H 0.123967 15 H 0.138252 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014108 2 C -0.014117 7 C 0.082108 8 C -0.067997 12 C 0.082102 13 C -0.067989 Electronic spatial extent (au): = 926.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8013 ZZ= -40.5337 XY= 0.1563 XZ= -1.1409 YZ= 0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1433 YY= 2.4379 ZZ= -2.2946 XY= 0.1563 XZ= -1.1409 YZ= 0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0000 ZZZ= -0.0002 XYY= 0.0003 XXY= -0.0021 XXZ= 0.0034 XZZ= -0.0008 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5189 YYYY= -100.4442 ZZZZ= -83.7671 XXXY= 8.2791 XXXZ= -27.2949 YYYX= -1.2014 YYYZ= 0.9514 ZZZX= 0.3440 ZZZY= 0.9030 XXYY= -187.1030 XXZZ= -215.9099 YYZZ= -33.4079 XXYZ= 0.2007 YYXZ= -0.4399 ZZXY= 0.0984 N-N= 2.114837890602D+02 E-N=-9.649342559964D+02 KE= 2.322230930409D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H10|JL8913|11-Fe b-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Optimisation of 1,5-hexadiene anti 2 Ci con B3LYP/6-31G||0,1|C,-0. 1653321354,-0.9338198206,0.869786963|C,0.5845184124,-0.9867100541,-0.4 837820724|H,0.1013294367,-0.0118902349,1.4030466735|H,0.1871877944,-1. 7703212715,1.4904636637|H,0.3177699539,-1.9087039664,-1.0169074585|H,0 .2319514936,-0.1502424701,-1.1044948994|C,-1.6587396262,-1.0137915898, 0.7084282727|C,-2.525480219,-0.0712336715,1.0806790294|H,-2.0361301165 ,-1.9222320789,0.2346574918|H,-3.5959842577,-0.1847089833,0.9311475157 |H,-2.1970079279,0.8515074421,1.5555494469|C,2.0779236256,-0.906791252 9,-0.3225168362|C,2.9446529674,-1.8494932432,-0.6944651137|H,2.4554099 9,0.0017761539,0.1509443776|H,4.0151469122,-1.7359777075,-0.5448866811 |H,2.6161621467,-2.7724922112,-1.168817703||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.6117117|RMSD=5.010e-009|RMSF=1.975e-005|Dipole=-0.000 0106,-0.0000298,0.0000759|Quadrupole=0.3570823,1.1338238,-1.490906,0.3 094231,0.6520157,1.2664605|PG=C01 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 12:42:54 2016.