Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95642 -0.21892 0.1464 C 1.87024 0.45409 -0.16908 H 2.9752 -1.29338 0.15369 H 3.87306 0.2747 0.40767 H 1.89016 1.53083 -0.16514 C 0.54395 -0.16993 -0.52724 H 0.21027 0.19699 -1.49288 H 0.64949 -1.24697 -0.60192 C -0.54397 0.17004 0.52733 H -0.21024 -0.19684 1.49298 H -0.64956 1.24707 0.60198 C -1.87026 -0.45407 0.16925 H -1.89032 -1.53081 0.16633 C -2.95638 0.21881 -0.1467 H -2.97507 1.29326 -0.15474 H -3.87302 -0.27492 -0.40773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8236 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8667 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6772 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8076 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5069 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9708 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9647 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.351 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7137 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3458 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4082 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3447 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4092 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.352 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7138 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9698 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9647 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5031 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8103 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6789 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8666 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9979 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.0918 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1918 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.0979 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.1945 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7415 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.6983 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.8587 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.3116 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.2486 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9343 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9968 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8227 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.942 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8291 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9968 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.232 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3066 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6734 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7993 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2207 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2517 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7683 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0747 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1072 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9849 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1668 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 2.956420 -0.218920 0.146400 2 6 0 1.870243 0.454090 -0.169082 3 1 0 2.975202 -1.293378 0.153687 4 1 0 3.873056 0.274700 0.407667 5 1 0 1.890163 1.530826 -0.165136 6 6 0 0.543951 -0.169933 -0.527238 7 1 0 0.210272 0.196991 -1.492876 8 1 0 0.649490 -1.246967 -0.601920 9 6 0 -0.543971 0.170040 0.527328 10 1 0 -0.210244 -0.196845 1.492981 11 1 0 -0.649563 1.247068 0.601982 12 6 0 -1.870261 -0.454070 0.169247 13 1 0 -1.890321 -1.530814 0.166334 14 6 0 -2.956376 0.218806 -0.146697 15 1 0 -2.975073 1.293261 -0.154737 16 1 0 -3.873020 -0.274922 -0.407732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316150 0.000000 3 H 1.074647 2.092548 0.000000 4 H 1.073379 2.091908 1.824697 0.000000 5 H 2.072576 1.076928 3.042217 2.416158 0.000000 6 C 2.505233 1.508884 2.763470 3.486357 2.199087 7 H 3.225142 2.138700 3.546436 4.127238 2.522706 8 H 2.634158 2.138032 2.445819 3.704877 3.073465 9 C 3.542475 2.528656 3.829592 4.419886 2.873369 10 H 3.441152 2.741276 3.625349 4.251305 3.185264 11 H 3.919156 2.751868 4.449017 4.630047 2.668182 12 C 4.832460 3.864013 4.917641 5.794277 4.265257 13 H 5.021191 4.265465 4.871329 6.044389 4.876021 14 C 5.936216 4.832402 6.128665 6.852122 5.021023 15 H 6.128620 4.917469 6.495505 6.946267 4.871043 16 H 6.852112 5.794263 6.946264 7.808242 6.044324 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084767 1.752635 0.000000 9 C 1.552825 2.156579 2.169668 0.000000 10 H 2.156576 3.040934 2.496098 1.085571 0.000000 11 H 2.169678 2.496079 3.058942 1.084763 1.752645 12 C 2.528685 2.741378 2.751823 1.508901 2.138713 13 H 2.873800 3.186029 2.668600 2.199064 2.522325 14 C 3.542346 3.440978 3.918927 2.505272 3.225298 15 H 3.829259 3.624754 4.448616 2.763529 3.546783 16 H 4.419835 4.251295 4.629868 3.486387 4.127315 11 12 13 14 15 11 H 0.000000 12 C 2.138045 0.000000 13 H 3.073418 1.076935 0.000000 14 C 2.634242 1.316141 2.072591 0.000000 15 H 2.445967 2.092544 3.042232 1.074648 0.000000 16 H 3.704950 2.091899 2.416177 1.073379 1.824696 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 -2.956420 0.218920 0.146400 2 6 0 -1.870243 -0.454090 -0.169082 3 1 0 -2.975202 1.293378 0.153687 4 1 0 -3.873056 -0.274700 0.407667 5 1 0 -1.890163 -1.530826 -0.165136 6 6 0 -0.543951 0.169933 -0.527238 7 1 0 -0.210272 -0.196991 -1.492876 8 1 0 -0.649490 1.246967 -0.601920 9 6 0 0.543971 -0.170040 0.527328 10 1 0 0.210244 0.196845 1.492981 11 1 0 0.649563 -1.247068 0.601982 12 6 0 1.870261 0.454070 0.169247 13 1 0 1.890321 1.530814 0.166334 14 6 0 2.956376 -0.218806 -0.146697 15 1 0 2.975073 -1.293261 -0.154737 16 1 0 3.873020 0.274922 -0.407732 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070897 1.3638035 1.3465684 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 213.0939401287 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 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) = -234.609556077 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** 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 -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24100 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50991 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65291 0.67155 0.68469 0.69643 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31238 1.32491 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49152 1.60036 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71866 1.75975 1.84564 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95281 2.00600 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14555 2.21389 2.25219 2.26407 Alpha virt. eigenvalues -- 2.37022 2.38052 2.43404 2.47893 2.51602 Alpha virt. eigenvalues -- 2.61160 2.64060 2.79180 2.80634 2.87305 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14380 4.19009 4.33364 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993783 0.696094 0.370516 0.366700 -0.049096 -0.032577 2 C 0.696094 4.758306 -0.035487 -0.024940 0.368938 0.389218 3 H 0.370516 -0.035487 0.575946 -0.045748 0.006652 -0.013614 4 H 0.366700 -0.024940 -0.045748 0.570549 -0.008986 0.005339 5 H -0.049096 0.368938 0.006652 -0.008986 0.610599 -0.057394 6 C -0.032577 0.389218 -0.013614 0.005339 -0.057394 5.051637 7 H 0.001484 -0.031338 0.000174 -0.000224 -0.002373 0.364678 8 H -0.007219 -0.037341 0.007242 0.000047 0.005550 0.369321 9 C -0.002427 -0.043157 0.000233 -0.000113 -0.001891 0.355114 10 H 0.002027 0.000365 0.000100 -0.000066 -0.000183 -0.043131 11 H 0.000078 -0.002164 0.000025 0.000005 0.003955 -0.038301 12 C -0.000024 0.004243 -0.000013 0.000002 0.000008 -0.043163 13 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001888 14 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002431 15 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000233 16 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001484 -0.007219 -0.002427 0.002027 0.000078 -0.000024 2 C -0.031338 -0.037341 -0.043157 0.000365 -0.002164 0.004243 3 H 0.000174 0.007242 0.000233 0.000100 0.000025 -0.000013 4 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 5 H -0.002373 0.005550 -0.001891 -0.000183 0.003955 0.000008 6 C 0.364678 0.369321 0.355114 -0.043131 -0.038301 -0.043163 7 H 0.592126 -0.035777 -0.043128 0.006383 -0.004713 0.000363 8 H -0.035777 0.594860 -0.038305 -0.004713 0.005536 -0.002160 9 C -0.043128 -0.038305 5.051639 0.364679 0.369323 0.389222 10 H 0.006383 -0.004713 0.364679 0.592131 -0.035780 -0.031329 11 H -0.004713 0.005536 0.369323 -0.035780 0.594858 -0.037342 12 C 0.000363 -0.002160 0.389222 -0.031329 -0.037342 4.758301 13 H -0.000183 0.003952 -0.057388 -0.002381 0.005550 0.368939 14 C 0.002029 0.000078 -0.032580 0.001488 -0.007219 0.696099 15 H 0.000100 0.000025 -0.013611 0.000174 0.007240 -0.035490 16 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024938 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 C 0.000007 -0.000024 -0.000013 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002431 0.000233 -0.000113 7 H -0.000183 0.002029 0.000100 -0.000066 8 H 0.003952 0.000078 0.000025 0.000005 9 C -0.057388 -0.032580 -0.013611 0.005339 10 H -0.002381 0.001488 0.000174 -0.000224 11 H 0.005550 -0.007219 0.007240 0.000047 12 C 0.368939 0.696099 -0.035490 -0.024938 13 H 0.610594 -0.049095 0.006652 -0.008986 14 C -0.049095 4.993770 0.370516 0.366700 15 H 0.006652 0.370516 0.575947 -0.045748 16 H -0.008986 0.366700 -0.045748 0.570544 Mulliken charges: 1 1 C -0.339338 2 C -0.042709 3 H 0.133972 4 H 0.137433 5 H 0.124216 6 C -0.302930 7 H 0.150466 8 H 0.138898 9 C -0.302950 10 H 0.150460 11 H 0.138901 12 C -0.042719 13 H 0.124221 14 C -0.339332 15 H 0.133972 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067932 2 C 0.081507 6 C -0.013565 9 C -0.013589 12 C 0.081502 14 C -0.067923 Electronic spatial extent (au): = 908.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6273 ZZ= -40.3326 XY= 0.1196 XZ= -1.2064 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= 0.1196 XZ= -1.2064 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0001 ZZZ= 0.0007 XYY= 0.0002 XXY= 0.0023 XXZ= -0.0002 XZZ= 0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0042 YYYY= -98.7778 ZZZZ= -86.3203 XXXY= 6.3033 XXXZ= -27.8142 YYYX= -0.9414 YYYZ= 0.2347 ZZZX= 0.1013 ZZZY= 1.1438 XXYY= -182.6435 XXZZ= -209.6720 YYZZ= -33.1640 XXYZ= -1.1568 YYXZ= -0.2598 ZZXY= 0.1614 N-N= 2.130939401287D+02 E-N=-9.683883367916D+02 KE= 2.325012215415D+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 0.010349775 -0.004722537 0.002939399 2 6 -0.019007544 -0.001593287 -0.007122713 3 1 0.000139991 -0.010013766 -0.000028345 4 1 0.008656871 0.004420398 0.002537423 5 1 0.000417727 0.010241708 0.000304027 6 6 0.003594040 0.008501339 0.012476460 7 1 -0.002826286 0.002102312 -0.007752950 8 1 0.000984229 -0.008108217 -0.001388097 9 6 -0.003596729 -0.008505273 -0.012477783 10 1 0.002819154 -0.002097718 0.007744099 11 1 -0.000982455 0.008111502 0.001384291 12 6 0.019017230 0.001580091 0.007170989 13 1 -0.000418671 -0.010236846 -0.000316751 14 6 -0.010351389 0.004728617 -0.002957811 15 1 -0.000138556 0.010013203 0.000021039 16 1 -0.008657387 -0.004421527 -0.002533277 ------------------------------------------------------------------- Cartesian Forces: Max 0.019017230 RMS 0.007192405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022390210 RMS 0.005330482 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 --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26294463D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02370526 RMS(Int)= 0.00008803 Iteration 2 RMS(Cart)= 0.00009103 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.02238 0.00000 0.03534 0.03534 2.52251 R2 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R3 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 R4 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R5 2.85138 -0.00053 0.00000 -0.00165 -0.00165 2.84973 R6 2.05140 0.00848 0.00000 0.02370 0.02370 2.07511 R7 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R8 2.93441 0.00010 0.00000 0.00036 0.00036 2.93478 R9 2.05143 0.00846 0.00000 0.02367 0.02367 2.07510 R10 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R11 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R12 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R13 2.48715 0.02239 0.00000 0.03536 0.03536 2.52250 R14 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R15 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 A1 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A2 2.12697 0.00034 0.00000 0.00209 0.00209 2.12907 A3 2.02998 -0.00011 0.00000 -0.00067 -0.00067 2.02931 A4 2.08876 -0.00109 0.00000 -0.00538 -0.00538 2.08338 A5 2.17830 0.00160 0.00000 0.00713 0.00713 2.18543 A6 2.01598 -0.00051 0.00000 -0.00179 -0.00179 2.01419 A7 1.91935 -0.00056 0.00000 -0.00066 -0.00066 1.91869 A8 1.91925 -0.00119 0.00000 -0.00421 -0.00428 1.91497 A9 1.94344 0.00302 0.00000 0.01624 0.01621 1.95965 A10 1.87996 -0.00008 0.00000 -0.00969 -0.00971 1.87025 A11 1.89099 -0.00106 0.00000 -0.00490 -0.00491 1.88608 A12 1.90953 -0.00024 0.00000 0.00237 0.00234 1.91188 A13 1.89097 -0.00105 0.00000 -0.00487 -0.00489 1.88608 A14 1.90955 -0.00024 0.00000 0.00235 0.00232 1.91187 A15 1.94346 0.00302 0.00000 0.01623 0.01620 1.95966 A16 1.87996 -0.00008 0.00000 -0.00968 -0.00970 1.87026 A17 1.91933 -0.00056 0.00000 -0.00067 -0.00068 1.91865 A18 1.91925 -0.00119 0.00000 -0.00420 -0.00427 1.91498 A19 2.01591 -0.00050 0.00000 -0.00173 -0.00173 2.01418 A20 2.17835 0.00159 0.00000 0.00708 0.00708 2.18543 A21 2.08879 -0.00110 0.00000 -0.00540 -0.00540 2.08339 A22 2.12623 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A23 2.12697 0.00034 0.00000 0.00209 0.00209 2.12907 A24 2.02998 -0.00011 0.00000 -0.00067 -0.00067 2.02931 D1 3.14156 0.00005 0.00000 0.00072 0.00072 -3.14091 D2 0.01906 0.00010 0.00000 0.00324 0.00324 0.02229 D3 -0.00335 0.00003 0.00000 0.00032 0.00032 -0.00302 D4 -3.12585 0.00008 0.00000 0.00284 0.00284 -3.12301 D5 -2.18506 0.00056 0.00000 0.01589 0.01590 -2.16916 D6 -0.11766 -0.00060 0.00000 0.00104 0.00105 -0.11661 D7 2.00186 0.00030 0.00000 0.01196 0.01194 2.01381 D8 0.97492 0.00062 0.00000 0.01836 0.01836 0.99328 D9 3.04231 -0.00054 0.00000 0.00350 0.00351 3.04583 D10 -1.12135 0.00036 0.00000 0.01442 0.01441 -1.10694 D11 -1.02860 0.00050 0.00000 0.00607 0.00604 -1.02255 D12 1.01648 -0.00033 0.00000 -0.00697 -0.00701 1.00947 D13 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D14 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D15 -1.09646 -0.00082 0.00000 -0.01306 -0.01307 -1.10954 D16 1.02873 -0.00050 0.00000 -0.00609 -0.00607 1.02266 D17 1.09657 0.00082 0.00000 0.01303 0.01305 1.10962 D18 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D19 -1.01634 0.00033 0.00000 0.00696 0.00700 -1.00934 D20 1.12236 -0.00036 0.00000 -0.01489 -0.01488 1.10748 D21 -2.00143 -0.00030 0.00000 -0.01185 -0.01184 -2.01327 D22 -0.97388 -0.00063 0.00000 -0.01884 -0.01884 -0.99272 D23 2.18551 -0.00056 0.00000 -0.01580 -0.01580 2.16971 D24 -3.04127 0.00053 0.00000 -0.00399 -0.00401 -3.04527 D25 0.11813 0.00060 0.00000 -0.00095 -0.00096 0.11717 D26 -0.01876 -0.00010 0.00000 -0.00353 -0.00353 -0.02228 D27 3.12601 -0.00009 0.00000 -0.00309 -0.00309 3.12292 D28 3.14133 -0.00004 0.00000 -0.00041 -0.00041 3.14092 D29 0.00291 -0.00002 0.00000 0.00003 0.00003 0.00294 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078482 0.001800 NO RMS Displacement 0.023671 0.001200 NO Predicted change in Energy=-2.158517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986964 -0.224002 0.145372 2 6 0 1.879433 0.452216 -0.167580 3 1 0 3.011915 -1.312652 0.148331 4 1 0 3.914587 0.279514 0.408007 5 1 0 1.898082 1.543689 -0.158785 6 6 0 0.551362 -0.169316 -0.519753 7 1 0 0.216988 0.192853 -1.501003 8 1 0 0.661043 -1.258026 -0.596832 9 6 0 -0.551424 0.169389 0.519961 10 1 0 -0.217037 -0.192745 1.501217 11 1 0 -0.661140 1.258098 0.596999 12 6 0 -1.879479 -0.452220 0.167852 13 1 0 -1.898205 -1.543697 0.159636 14 6 0 -2.986890 0.223920 -0.145679 15 1 0 -3.011751 1.312571 -0.149228 16 1 0 -3.914480 -0.279660 -0.408308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334853 0.000000 3 H 1.088940 2.120630 0.000000 4 H 1.087653 2.122022 1.848578 0.000000 5 H 2.098310 1.091668 3.081173 2.446566 0.000000 6 C 2.525379 1.508012 2.794257 3.517594 2.208696 7 H 3.249167 2.146861 3.577494 4.162219 2.540154 8 H 2.651411 2.143282 2.466748 3.736211 3.093825 9 C 3.579841 2.542001 3.877104 4.468771 2.889546 10 H 3.479212 2.756093 3.675680 4.299820 3.200709 11 H 3.963489 2.772821 4.505706 4.683013 2.683726 12 C 4.871843 3.880714 4.966534 5.845024 4.284893 13 H 5.060303 4.285007 4.915565 6.097075 4.903584 14 C 5.997689 4.871724 6.199447 6.923874 5.060129 15 H 6.199389 4.966309 6.577604 7.025088 4.915278 16 H 6.923841 5.844914 7.025087 7.891345 6.096944 6 7 8 9 10 6 C 0.000000 7 H 1.098100 0.000000 8 H 1.096932 1.766284 0.000000 9 C 1.553018 2.162244 2.180554 0.000000 10 H 2.162246 3.057840 2.511505 1.098098 0.000000 11 H 2.180552 2.511467 3.082901 1.096932 1.766290 12 C 2.542012 2.756151 2.772781 1.508015 2.146835 13 H 2.889787 3.201150 2.683953 2.208691 2.539928 14 C 3.579636 3.478893 3.963220 2.525380 3.249301 15 H 3.876732 3.675026 4.505300 2.794259 3.577760 16 H 4.468595 4.299566 4.682750 3.517594 4.162321 11 12 13 14 15 11 H 0.000000 12 C 2.143294 0.000000 13 H 3.093812 1.091668 0.000000 14 C 2.651454 1.334850 2.098314 0.000000 15 H 2.466819 2.120629 3.081176 1.088941 0.000000 16 H 3.736250 2.122019 2.446572 1.087653 1.848578 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 -2.987435 0.217441 0.145716 2 6 0 -1.878505 -0.455189 -0.170001 3 1 0 -3.014541 1.306016 0.153498 4 1 0 -3.914112 -0.289070 0.405920 5 1 0 -1.894994 -1.546725 -0.166052 6 6 0 -0.551596 0.170526 -0.519136 7 1 0 -0.216309 -0.186624 -1.501912 8 1 0 -0.663417 1.259348 -0.591407 9 6 0 0.551650 -0.170606 0.519296 10 1 0 0.216350 0.186509 1.502079 11 1 0 0.663505 -1.259426 0.591528 12 6 0 1.878542 0.455187 0.170227 13 1 0 1.895109 1.546724 0.166856 14 6 0 2.987352 -0.217363 -0.146068 15 1 0 3.014369 -1.305937 -0.154442 16 1 0 3.913996 0.289211 -0.406267 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8685215 1.3406788 1.3225558 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 211.4154901830 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= 3.53D-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\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002138 -0.000007 -0.000666 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -234.611619113 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000555741 0.000966219 -0.000255007 2 6 -0.000939430 -0.001799401 -0.000343804 3 1 -0.000346750 0.000284408 -0.000037996 4 1 -0.000527819 0.000034911 -0.000311193 5 1 0.000665457 0.000003906 0.000380219 6 6 0.001034358 0.001729564 0.002972930 7 1 0.000047358 -0.000274702 -0.000768333 8 1 -0.000188578 -0.000443367 -0.000373770 9 6 -0.001036876 -0.001732271 -0.002969688 10 1 -0.000045916 0.000277120 0.000769429 11 1 0.000188807 0.000443070 0.000372219 12 6 0.000943632 0.001798009 0.000344432 13 1 -0.000665856 -0.000003496 -0.000383452 14 6 0.000554125 -0.000964540 0.000250331 15 1 0.000346443 -0.000284678 0.000039925 16 1 0.000526786 -0.000034753 0.000313756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972930 RMS 0.000927594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979552 RMS 0.000581633 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3713D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27319 0.30860 0.31462 Eigenvalues --- 0.34859 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36370 0.36649 0.36699 0.36806 0.37722 Eigenvalues --- 0.62902 0.67123 RFO step: Lambda=-9.90654074D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00892360 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52251 -0.00198 -0.00063 -0.00173 -0.00237 2.52014 R2 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R3 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R4 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R5 2.84973 -0.00184 0.00003 -0.00582 -0.00579 2.84394 R6 2.07511 0.00058 -0.00042 0.00252 0.00210 2.07720 R7 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07461 R8 2.93478 -0.00153 -0.00001 -0.00547 -0.00548 2.92930 R9 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R10 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07460 R11 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R12 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R13 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A2 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A3 2.02931 0.00044 0.00001 0.00267 0.00268 2.03200 A4 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A5 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A6 2.01419 0.00076 0.00003 0.00464 0.00467 2.01885 A7 1.91869 -0.00021 0.00001 -0.00114 -0.00114 1.91755 A8 1.91497 0.00003 0.00008 0.00122 0.00129 1.91626 A9 1.95965 0.00037 -0.00029 0.00340 0.00311 1.96276 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00524 1.86501 A11 1.88608 0.00012 0.00009 0.00118 0.00127 1.88734 A12 1.91188 -0.00009 -0.00004 0.00033 0.00028 1.91216 A13 1.88608 0.00012 0.00009 0.00118 0.00127 1.88735 A14 1.91187 -0.00009 -0.00004 0.00032 0.00027 1.91215 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A17 1.91865 -0.00021 0.00001 -0.00111 -0.00110 1.91755 A18 1.91498 0.00003 0.00008 0.00121 0.00128 1.91626 A19 2.01418 0.00077 0.00003 0.00465 0.00468 2.01885 A20 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A21 2.08339 -0.00077 0.00010 -0.00489 -0.00479 2.07860 A22 2.12480 -0.00025 0.00003 -0.00162 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00110 2.12796 A24 2.02931 0.00044 0.00001 0.00267 0.00269 2.03200 D1 -3.14091 -0.00001 -0.00001 0.00028 0.00026 -3.14065 D2 0.02229 -0.00008 -0.00006 -0.00315 -0.00321 0.01909 D3 -0.00302 -0.00010 -0.00001 -0.00240 -0.00241 -0.00544 D4 -3.12301 -0.00017 -0.00005 -0.00583 -0.00588 -3.12889 D5 -2.16916 0.00035 -0.00028 0.02063 0.02035 -2.14881 D6 -0.11661 -0.00005 -0.00002 0.01409 0.01407 -0.10254 D7 2.01381 0.00010 -0.00021 0.01768 0.01747 2.03128 D8 0.99328 0.00030 -0.00033 0.01742 0.01709 1.01037 D9 3.04583 -0.00011 -0.00006 0.01088 0.01081 3.05664 D10 -1.10694 0.00005 -0.00026 0.01447 0.01422 -1.09272 D11 -1.02255 0.00005 -0.00011 0.00150 0.00139 -1.02117 D12 1.00947 -0.00022 0.00013 -0.00412 -0.00399 1.00547 D13 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D14 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D15 -1.10954 -0.00027 0.00023 -0.00564 -0.00540 -1.11494 D16 1.02266 -0.00005 0.00011 -0.00157 -0.00147 1.02120 D17 1.10962 0.00027 -0.00023 0.00559 0.00535 1.11498 D18 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D19 -1.00934 0.00022 -0.00013 0.00403 0.00391 -1.00543 D20 1.10748 -0.00005 0.00027 -0.01467 -0.01440 1.09308 D21 -2.01327 -0.00010 0.00021 -0.01785 -0.01764 -2.03090 D22 -0.99272 -0.00030 0.00034 -0.01764 -0.01730 -1.01002 D23 2.16971 -0.00035 0.00028 -0.02081 -0.02053 2.14918 D24 -3.04527 0.00010 0.00007 -0.01110 -0.01103 -3.05630 D25 0.11717 0.00005 0.00002 -0.01428 -0.01426 0.10291 D26 -0.02228 0.00008 0.00006 0.00309 0.00315 -0.01914 D27 3.12292 0.00017 0.00006 0.00589 0.00594 3.12886 D28 3.14092 0.00001 0.00001 -0.00031 -0.00029 3.14062 D29 0.00294 0.00010 0.00000 0.00249 0.00249 0.00543 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025980 0.001800 NO RMS Displacement 0.008924 0.001200 NO Predicted change in Energy=-5.109968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988131 -0.223879 0.142683 2 6 0 1.878288 0.450190 -0.161241 3 1 0 3.014563 -1.312367 0.139076 4 1 0 3.915237 0.281762 0.401254 5 1 0 1.898933 1.541873 -0.145360 6 6 0 0.554043 -0.171790 -0.513933 7 1 0 0.226229 0.182301 -1.501566 8 1 0 0.662847 -1.261805 -0.586516 9 6 0 -0.554088 0.171800 0.514106 10 1 0 -0.226275 -0.182274 1.501743 11 1 0 -0.662899 1.261816 0.586663 12 6 0 -1.878327 -0.450201 0.161421 13 1 0 -1.899046 -1.541886 0.145888 14 6 0 -2.988071 0.223852 -0.142906 15 1 0 -3.014428 1.312344 -0.139631 16 1 0 -3.915169 -0.281802 -0.401474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333601 0.000000 3 H 1.088815 2.118472 0.000000 4 H 1.087224 2.119889 1.849648 0.000000 5 H 2.094565 1.091993 3.077697 2.439702 0.000000 6 C 2.521636 1.504951 2.789534 3.512962 2.209347 7 H 3.239853 2.144186 3.563783 4.152035 2.546698 8 H 2.648768 2.142214 2.461627 3.733139 3.095663 9 C 3.583550 2.539694 3.883126 4.472101 2.886053 10 H 3.490155 2.755851 3.692831 4.310281 3.194078 11 H 3.966665 2.770511 4.511151 4.685532 2.679043 12 C 4.871754 3.876464 4.968320 5.844542 4.281374 13 H 5.061784 4.281466 4.918972 6.098917 4.900922 14 C 5.999751 4.871654 6.202507 6.924963 5.061619 15 H 6.202451 4.968143 6.581453 7.026728 4.918723 16 H 6.924957 5.844457 7.026767 7.891593 6.098784 6 7 8 9 10 6 C 0.000000 7 H 1.099209 0.000000 8 H 1.097834 1.764481 0.000000 9 C 1.550120 2.161467 2.178880 0.000000 10 H 2.161471 3.059010 2.513314 1.099208 0.000000 11 H 2.178872 2.513285 3.082631 1.097834 1.764485 12 C 2.539693 2.755856 2.770501 1.504952 2.144184 13 H 2.886204 3.194326 2.679208 2.209348 2.546577 14 C 3.583401 3.489901 3.966505 2.521636 3.239958 15 H 3.882878 3.692388 4.510909 2.789532 3.563957 16 H 4.471980 4.310078 4.685390 3.512963 4.152118 11 12 13 14 15 11 H 0.000000 12 C 2.142217 0.000000 13 H 3.095655 1.091992 0.000000 14 C 2.648785 1.333601 2.094566 0.000000 15 H 2.461655 2.118471 3.077698 1.088816 0.000000 16 H 3.733153 2.119890 2.439707 1.087224 1.849648 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 -2.988684 0.212996 0.147729 2 6 0 -1.877189 -0.450244 -0.173494 3 1 0 -3.017692 1.301139 0.172674 4 1 0 -3.914639 -0.301443 0.392709 5 1 0 -1.895252 -1.542012 -0.186266 6 6 0 -0.554352 0.183902 -0.509409 7 1 0 -0.225511 -0.143379 -1.505909 8 1 0 -0.665723 1.275186 -0.553396 9 6 0 0.554391 -0.183924 0.509544 10 1 0 0.225550 0.143340 1.506047 11 1 0 0.665769 -1.275208 0.553505 12 6 0 1.877222 0.450242 0.173636 13 1 0 1.895359 1.542004 0.186756 14 6 0 2.988616 -0.212971 -0.147988 15 1 0 3.017551 -1.301109 -0.173265 16 1 0 3.914565 0.301481 -0.392964 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0107993 1.3408717 1.3219857 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 211.5658594498 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= 3.48D-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\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010716 -0.000187 -0.000116 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -234.611687242 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000273602 0.000060355 -0.000121049 2 6 -0.000283597 -0.000296347 -0.000181367 3 1 -0.000070811 0.000192527 0.000051910 4 1 -0.000232706 -0.000049733 -0.000098250 5 1 0.000113885 -0.000136099 0.000184912 6 6 0.000117287 0.000553326 0.000958551 7 1 0.000047756 -0.000182538 -0.000193364 8 1 -0.000019508 0.000015962 -0.000097003 9 6 -0.000118055 -0.000554261 -0.000958410 10 1 -0.000047760 0.000183358 0.000193919 11 1 0.000019548 -0.000015842 0.000096614 12 6 0.000284621 0.000296392 0.000181302 13 1 -0.000113773 0.000135893 -0.000186600 14 6 -0.000274303 -0.000060094 0.000123033 15 1 0.000070983 -0.000192583 -0.000052347 16 1 0.000232830 0.000049685 0.000098149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958551 RMS 0.000273447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408456 RMS 0.000141643 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-05 DEPred=-5.11D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 5.6699D-01 1.8020D-01 Trust test= 1.33D+00 RLast= 6.01D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04059 0.04990 0.05405 0.09175 0.09292 Eigenvalues --- 0.12814 0.12881 0.15563 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21282 0.21947 Eigenvalues --- 0.22000 0.22034 0.27163 0.31462 0.31873 Eigenvalues --- 0.35056 0.35330 0.35425 0.35481 0.36368 Eigenvalues --- 0.36433 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62902 0.68153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72012662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50914 -0.50914 Iteration 1 RMS(Cart)= 0.01148580 RMS(Int)= 0.00004683 Iteration 2 RMS(Cart)= 0.00006614 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R2 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R3 2.05456 -0.00024 -0.00041 -0.00041 -0.00082 2.05374 R4 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R5 2.84394 -0.00031 -0.00295 0.00057 -0.00238 2.84156 R6 2.07720 0.00010 0.00107 -0.00004 0.00102 2.07823 R7 2.07461 -0.00001 0.00087 -0.00039 0.00047 2.07508 R8 2.92930 -0.00041 -0.00279 -0.00029 -0.00308 2.92622 R9 2.07720 0.00010 0.00107 -0.00004 0.00102 2.07823 R10 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07508 R11 2.84395 -0.00031 -0.00295 0.00056 -0.00238 2.84156 R12 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 A1 2.12321 -0.00002 -0.00081 0.00037 -0.00044 2.12278 A2 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A3 2.03200 0.00008 0.00137 -0.00017 0.00119 2.03319 A4 2.07860 -0.00024 -0.00244 -0.00044 -0.00287 2.07572 A5 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A6 2.01885 0.00009 0.00238 -0.00064 0.00173 2.02059 A7 1.91755 -0.00010 -0.00058 -0.00009 -0.00068 1.91688 A8 1.91626 -0.00012 0.00066 -0.00107 -0.00042 1.91584 A9 1.96276 0.00033 0.00158 0.00213 0.00370 1.96646 A10 1.86501 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A11 1.88734 -0.00004 0.00064 -0.00017 0.00047 1.88781 A12 1.91216 -0.00003 0.00014 0.00040 0.00054 1.91270 A13 1.88735 -0.00004 0.00065 -0.00018 0.00047 1.88782 A14 1.91215 -0.00003 0.00014 0.00041 0.00054 1.91269 A15 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A17 1.91755 -0.00010 -0.00056 -0.00010 -0.00067 1.91688 A18 1.91626 -0.00012 0.00065 -0.00107 -0.00042 1.91584 A19 2.01885 0.00009 0.00238 -0.00064 0.00174 2.02059 A20 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A21 2.07860 -0.00024 -0.00244 -0.00044 -0.00288 2.07572 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00044 2.12278 A23 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A24 2.03200 0.00008 0.00137 -0.00017 0.00119 2.03319 D1 -3.14065 -0.00005 0.00013 -0.00207 -0.00194 3.14060 D2 0.01909 -0.00007 -0.00163 -0.00235 -0.00398 0.01511 D3 -0.00544 -0.00002 -0.00123 0.00031 -0.00093 -0.00636 D4 -3.12889 -0.00004 -0.00299 0.00002 -0.00297 -3.13186 D5 -2.14881 0.00019 0.01036 0.01373 0.02410 -2.12471 D6 -0.10254 -0.00002 0.00716 0.01140 0.01857 -0.08397 D7 2.03128 0.00009 0.00890 0.01261 0.02151 2.05279 D8 1.01037 0.00017 0.00870 0.01346 0.02215 1.03252 D9 3.05664 -0.00003 0.00550 0.01113 0.01663 3.07326 D10 -1.09272 0.00007 0.00724 0.01233 0.01956 -1.07316 D11 -1.02117 0.00006 0.00071 0.00113 0.00184 -1.01933 D12 1.00547 -0.00006 -0.00203 -0.00036 -0.00240 1.00308 D13 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D14 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D15 -1.11494 -0.00011 -0.00275 -0.00148 -0.00424 -1.11918 D16 1.02120 -0.00006 -0.00075 -0.00110 -0.00185 1.01934 D17 1.11498 0.00011 0.00273 0.00150 0.00423 1.11920 D18 -3.14157 0.00000 -0.00001 0.00001 -0.00001 -3.14158 D19 -1.00543 0.00006 0.00199 0.00038 0.00238 -1.00306 D20 1.09308 -0.00007 -0.00733 -0.01246 -0.01979 1.07328 D21 -2.03090 -0.00009 -0.00898 -0.01274 -0.02172 -2.05263 D22 -1.01002 -0.00017 -0.00881 -0.01358 -0.02238 -1.03240 D23 2.14918 -0.00019 -0.01045 -0.01386 -0.02431 2.12487 D24 -3.05630 0.00003 -0.00561 -0.01124 -0.01685 -3.07315 D25 0.10291 0.00002 -0.00726 -0.01152 -0.01879 0.08412 D26 -0.01914 0.00007 0.00160 0.00239 0.00399 -0.01515 D27 3.12886 0.00004 0.00302 -0.00005 0.00297 3.13183 D28 3.14062 0.00005 -0.00015 0.00210 0.00196 -3.14061 D29 0.00543 0.00002 0.00127 -0.00034 0.00094 0.00637 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031788 0.001800 NO RMS Displacement 0.011478 0.001200 NO Predicted change in Energy=-1.668261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993977 -0.224452 0.138331 2 6 0 1.879905 0.447244 -0.154381 3 1 0 3.024047 -1.312517 0.127300 4 1 0 3.919733 0.283545 0.395288 5 1 0 1.899047 1.538700 -0.128854 6 6 0 0.557553 -0.175351 -0.507718 7 1 0 0.236764 0.169075 -1.501659 8 1 0 0.666220 -1.266088 -0.573098 9 6 0 -0.557577 0.175348 0.507816 10 1 0 -0.236788 -0.169066 1.501760 11 1 0 -0.666249 1.266085 0.573181 12 6 0 -1.879924 -0.447257 0.154475 13 1 0 -1.899094 -1.538715 0.129067 14 6 0 -2.993951 0.224437 -0.138411 15 1 0 -3.023992 1.312505 -0.127499 16 1 0 -3.919701 -0.283561 -0.395388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333421 0.000000 3 H 1.088537 2.117820 0.000000 4 H 1.086790 2.118923 1.849726 0.000000 5 H 2.092598 1.091923 3.075822 2.435839 0.000000 6 C 2.521101 1.503691 2.789263 3.511448 2.209325 7 H 3.232129 2.143000 3.552122 4.144367 2.554144 8 H 2.647563 2.140995 2.460093 3.731552 3.095812 9 C 3.593034 2.540424 3.896995 4.480031 2.880812 10 H 3.507113 2.757359 3.718826 4.325021 3.183890 11 H 3.975934 2.771777 4.523968 4.693428 2.673558 12 C 4.879017 3.877091 4.979793 5.850477 4.278425 13 H 5.066510 4.278459 4.928335 6.103299 4.895190 14 C 6.011104 4.878973 6.216843 6.934505 5.066440 15 H 6.216819 4.979719 6.598063 7.038990 4.928232 16 H 6.934500 5.850435 7.039005 7.899589 6.103237 6 7 8 9 10 6 C 0.000000 7 H 1.099751 0.000000 8 H 1.098084 1.762484 0.000000 9 C 1.548488 2.160789 2.178025 0.000000 10 H 2.160791 3.059267 2.514740 1.099750 0.000000 11 H 2.178020 2.514721 3.082423 1.098084 1.762485 12 C 2.540418 2.757355 2.771767 1.503691 2.143003 13 H 2.880863 3.183976 2.673612 2.209329 2.554112 14 C 3.592965 3.506997 3.975861 2.521098 3.232175 15 H 3.896889 3.718639 4.523866 2.789256 3.552188 16 H 4.479970 4.324918 4.693358 3.511446 4.144410 11 12 13 14 15 11 H 0.000000 12 C 2.140995 0.000000 13 H 3.095812 1.091923 0.000000 14 C 2.647563 1.333421 2.092597 0.000000 15 H 2.460093 2.117820 3.075821 1.088537 0.000000 16 H 3.731552 2.118924 2.435840 1.086790 1.849726 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 -2.994677 0.207418 0.149364 2 6 0 -1.878475 -0.444624 -0.177661 3 1 0 -3.028220 1.294488 0.194815 4 1 0 -3.918800 -0.316180 0.379482 5 1 0 -1.894132 -1.535991 -0.208818 6 6 0 -0.558126 0.199683 -0.498027 7 1 0 -0.236267 -0.091668 -1.508460 8 1 0 -0.670276 1.291991 -0.506724 9 6 0 0.558146 -0.199693 0.498091 10 1 0 0.236286 0.091646 1.508526 11 1 0 0.670300 -1.292000 0.506773 12 6 0 1.878488 0.444625 0.177722 13 1 0 1.894175 1.535987 0.208997 14 6 0 2.994646 -0.207407 -0.149477 15 1 0 3.028159 -1.294473 -0.195047 16 1 0 3.918763 0.316193 -0.379615 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1765950 1.3373621 1.3176430 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 211.5454368350 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\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012673 -0.000202 -0.000242 Ang= -1.45 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) = -234.611707214 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000032275 -0.000151330 -0.000066099 2 6 0.000191300 0.000249791 0.000144142 3 1 0.000048371 0.000003270 0.000031667 4 1 0.000036764 0.000000555 -0.000016936 5 1 -0.000113281 -0.000030543 0.000018683 6 6 -0.000322688 -0.000222722 -0.000251980 7 1 0.000066505 0.000000750 0.000047647 8 1 0.000021454 0.000067105 0.000078275 9 6 0.000323073 0.000222316 0.000251938 10 1 -0.000066591 -0.000000744 -0.000047220 11 1 -0.000021583 -0.000067160 -0.000078207 12 6 -0.000191814 -0.000248803 -0.000145649 13 1 0.000113642 0.000030356 -0.000018689 14 6 -0.000032281 0.000151059 0.000067309 15 1 -0.000048329 -0.000003301 -0.000032007 16 1 -0.000036817 -0.000000598 0.000017127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323073 RMS 0.000129481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227991 RMS 0.000063392 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 1 2 3 4 DE= -2.00D-05 DEPred=-1.67D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6699D-01 2.1966D-01 Trust test= 1.20D+00 RLast= 7.32D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00325 0.00648 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04031 0.05393 0.05419 0.09192 0.09334 Eigenvalues --- 0.12841 0.12909 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16873 0.21792 0.21943 Eigenvalues --- 0.22000 0.22038 0.27194 0.31462 0.33652 Eigenvalues --- 0.35277 0.35330 0.35425 0.35795 0.36368 Eigenvalues --- 0.36523 0.36649 0.36754 0.36806 0.37468 Eigenvalues --- 0.62902 0.69586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.82091570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35519 -0.47830 0.12311 Iteration 1 RMS(Cart)= 0.00591897 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R2 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R3 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R5 2.84156 0.00023 -0.00013 0.00036 0.00023 2.84179 R6 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R7 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R8 2.92622 0.00000 -0.00042 -0.00034 -0.00076 2.92546 R9 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R10 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R11 2.84156 0.00023 -0.00013 0.00036 0.00023 2.84179 R12 2.06343 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A2 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A3 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A4 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07595 A5 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A6 2.02059 -0.00011 0.00004 -0.00034 -0.00030 2.02028 A7 1.91688 -0.00001 -0.00010 -0.00046 -0.00056 1.91632 A8 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A9 1.96646 -0.00004 0.00093 -0.00076 0.00017 1.96663 A10 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A11 1.88781 0.00003 0.00001 0.00040 0.00041 1.88822 A12 1.91270 0.00002 0.00016 0.00012 0.00028 1.91297 A13 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A14 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A15 1.96645 -0.00004 0.00093 -0.00076 0.00017 1.96662 A16 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A17 1.91688 -0.00001 -0.00010 -0.00045 -0.00056 1.91633 A18 1.91584 -0.00001 -0.00031 0.00010 -0.00020 1.91564 A19 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07594 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 D1 3.14060 0.00000 -0.00072 0.00082 0.00010 3.14071 D2 0.01511 -0.00003 -0.00102 -0.00111 -0.00214 0.01297 D3 -0.00636 -0.00001 -0.00003 -0.00032 -0.00035 -0.00672 D4 -3.13186 -0.00003 -0.00033 -0.00226 -0.00259 -3.13445 D5 -2.12471 0.00004 0.00605 0.00578 0.01184 -2.11288 D6 -0.08397 0.00005 0.00486 0.00640 0.01126 -0.07271 D7 2.05279 0.00005 0.00549 0.00610 0.01159 2.06438 D8 1.03252 0.00002 0.00576 0.00389 0.00966 1.04218 D9 3.07326 0.00003 0.00457 0.00451 0.00908 3.08235 D10 -1.07316 0.00002 0.00520 0.00421 0.00941 -1.06375 D11 -1.01933 -0.00003 0.00048 -0.00080 -0.00032 -1.01964 D12 1.00308 0.00002 -0.00036 0.00029 -0.00007 1.00301 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -1.11918 0.00005 -0.00084 0.00108 0.00024 -1.11894 D16 1.01934 0.00003 -0.00048 0.00077 0.00030 1.01964 D17 1.11920 -0.00005 0.00084 -0.00110 -0.00026 1.11895 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 -1.00306 -0.00002 0.00036 -0.00031 0.00005 -1.00301 D20 1.07328 -0.00002 -0.00526 -0.00424 -0.00950 1.06379 D21 -2.05263 -0.00005 -0.00554 -0.00616 -0.01171 -2.06434 D22 -1.03240 -0.00002 -0.00582 -0.00392 -0.00974 -1.04214 D23 2.12487 -0.00004 -0.00611 -0.00584 -0.01195 2.11292 D24 -3.07315 -0.00003 -0.00463 -0.00453 -0.00916 -3.08231 D25 0.08412 -0.00005 -0.00492 -0.00646 -0.01137 0.07275 D26 -0.01515 0.00003 0.00103 0.00113 0.00216 -0.01299 D27 3.13183 0.00003 0.00032 0.00230 0.00262 3.13445 D28 -3.14061 0.00000 0.00073 -0.00084 -0.00011 -3.14072 D29 0.00637 0.00001 0.00003 0.00032 0.00035 0.00672 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015763 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-2.350630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996862 -0.224905 0.136426 2 6 0 1.880628 0.445876 -0.150402 3 1 0 3.029345 -1.312824 0.120989 4 1 0 3.922326 0.284117 0.392371 5 1 0 1.897561 1.537240 -0.120652 6 6 0 0.558954 -0.177683 -0.505086 7 1 0 0.241959 0.162749 -1.501658 8 1 0 0.667593 -1.268676 -0.565707 9 6 0 -0.558964 0.177670 0.505136 10 1 0 -0.241970 -0.162760 1.501708 11 1 0 -0.667603 1.268664 0.565754 12 6 0 -1.880637 -0.445886 0.150442 13 1 0 -1.897583 -1.537251 0.120725 14 6 0 -2.996856 0.224900 -0.136434 15 1 0 -3.029327 1.312819 -0.121022 16 1 0 -3.922321 -0.284117 -0.392383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333490 0.000000 3 H 1.088513 2.118072 0.000000 4 H 1.086782 2.118797 1.849671 0.000000 5 H 2.092775 1.091901 3.076067 2.435813 0.000000 6 C 2.521342 1.503812 2.789865 3.511547 2.209212 7 H 3.228481 2.142730 3.546804 4.140916 2.556839 8 H 2.647252 2.140939 2.459954 3.731269 3.095813 9 C 3.597487 2.540329 3.904497 4.483972 2.876552 10 H 3.515379 2.757776 3.732363 4.332631 3.177994 11 H 3.980373 2.771884 4.530928 4.697536 2.668960 12 C 4.882522 3.877223 4.986017 5.853701 4.275635 13 H 5.067355 4.275649 4.932036 6.104303 4.890181 14 C 6.016762 4.882507 6.224625 6.939612 5.067326 15 H 6.224615 4.985992 6.607577 7.046083 4.931997 16 H 6.939614 5.853688 7.046094 7.904253 6.104278 6 7 8 9 10 6 C 0.000000 7 H 1.099788 0.000000 8 H 1.098064 1.762426 0.000000 9 C 1.548084 2.160769 2.177858 0.000000 10 H 2.160770 3.059469 2.514868 1.099788 0.000000 11 H 2.177856 2.514864 3.082376 1.098063 1.762427 12 C 2.540325 2.757768 2.771882 1.503812 2.142734 13 H 2.876567 3.178012 2.668979 2.209214 2.556832 14 C 3.597465 3.515340 3.980355 2.521341 3.228496 15 H 3.904467 3.732309 4.530903 2.789862 3.546822 16 H 4.483955 4.332598 4.697522 3.511547 4.140929 11 12 13 14 15 11 H 0.000000 12 C 2.140938 0.000000 13 H 3.095813 1.091901 0.000000 14 C 2.647249 1.333490 2.092775 0.000000 15 H 2.459950 2.118072 3.076067 1.088513 0.000000 16 H 3.731266 2.118798 2.435814 1.086782 1.849671 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 -2.997668 0.204563 0.150076 2 6 0 -1.878979 -0.442120 -0.179365 3 1 0 -3.034161 1.291070 0.205126 4 1 0 -3.921242 -0.323369 0.372325 5 1 0 -1.891888 -1.533175 -0.220366 6 6 0 -0.559623 0.207961 -0.492647 7 1 0 -0.241409 -0.066041 -1.509109 8 1 0 -0.672285 1.300183 -0.482502 9 6 0 0.559629 -0.207959 0.492669 10 1 0 0.241416 0.066042 1.509133 11 1 0 0.672291 -1.300181 0.482522 12 6 0 1.878983 0.442120 0.179378 13 1 0 1.891906 1.533173 0.220412 14 6 0 2.997658 -0.204565 -0.150111 15 1 0 3.034139 -1.291071 -0.205186 16 1 0 3.921232 0.323364 -0.372364 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2483186 1.3356789 1.3154886 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 211.5129665366 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\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006352 -0.000076 -0.000148 Ang= -0.73 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) = -234.611710848 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000028903 -0.000044684 -0.000061114 2 6 0.000220683 0.000126217 0.000049251 3 1 0.000024002 -0.000003379 0.000020736 4 1 0.000040858 -0.000005770 0.000025836 5 1 -0.000079463 -0.000014938 0.000009737 6 6 -0.000175419 -0.000179744 -0.000214473 7 1 0.000032656 0.000017324 0.000052047 8 1 0.000015071 0.000050815 0.000054443 9 6 0.000175877 0.000179782 0.000213884 10 1 -0.000032945 -0.000017449 -0.000051987 11 1 -0.000015052 -0.000050747 -0.000054377 12 6 -0.000221360 -0.000125836 -0.000048941 13 1 0.000079678 0.000014813 -0.000009974 14 6 0.000029019 0.000044437 0.000062068 15 1 -0.000023940 0.000003409 -0.000021088 16 1 -0.000040761 0.000005750 -0.000026049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221360 RMS 0.000091900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190227 RMS 0.000044946 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 1 2 3 4 5 DE= -3.63D-06 DEPred=-2.35D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.6699D-01 1.1105D-01 Trust test= 1.55D+00 RLast= 3.70D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01750 Eigenvalues --- 0.03141 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04028 0.05314 0.05392 0.09197 0.09338 Eigenvalues --- 0.12843 0.12905 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16135 0.21756 0.21943 Eigenvalues --- 0.22000 0.22061 0.27527 0.31462 0.32399 Eigenvalues --- 0.35099 0.35330 0.35425 0.35448 0.36368 Eigenvalues --- 0.36416 0.36649 0.36706 0.36806 0.37779 Eigenvalues --- 0.62902 0.68526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.06677033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48374 -0.43250 -0.15715 0.10591 Iteration 1 RMS(Cart)= 0.00289091 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R6 2.07830 -0.00005 -0.00014 -0.00001 -0.00014 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R8 2.92546 0.00009 0.00005 0.00009 0.00014 2.92560 R9 2.07830 -0.00005 -0.00013 -0.00001 -0.00014 2.07815 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R11 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A2 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A3 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A4 2.07595 0.00008 0.00047 0.00013 0.00059 2.07654 A5 2.18688 0.00000 0.00009 -0.00009 0.00000 2.18688 A6 2.02028 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A7 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91591 A8 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A9 1.96663 -0.00001 -0.00006 -0.00010 -0.00015 1.96647 A10 1.86089 0.00002 0.00030 0.00024 0.00054 1.86143 A11 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A12 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A13 1.88823 0.00000 0.00009 0.00007 0.00016 1.88838 A14 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A15 1.96662 -0.00001 -0.00005 -0.00010 -0.00015 1.96647 A16 1.86089 0.00002 0.00030 0.00024 0.00053 1.86143 A17 1.91633 -0.00001 -0.00019 -0.00023 -0.00042 1.91591 A18 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A19 2.02029 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00010 -0.00009 0.00001 2.18688 A21 2.07594 0.00008 0.00047 0.00013 0.00059 2.07654 A22 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14071 -0.00002 -0.00008 -0.00072 -0.00080 3.13991 D2 0.01297 -0.00001 -0.00090 0.00018 -0.00072 0.01225 D3 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D4 -3.13445 0.00002 -0.00078 0.00097 0.00018 -3.13427 D5 -2.11288 0.00000 0.00481 0.00034 0.00515 -2.10773 D6 -0.07271 0.00002 0.00491 0.00054 0.00545 -0.06726 D7 2.06438 0.00001 0.00486 0.00048 0.00534 2.06972 D8 1.04218 0.00001 0.00400 0.00121 0.00521 1.04739 D9 3.08235 0.00003 0.00410 0.00141 0.00551 3.08786 D10 -1.06375 0.00002 0.00405 0.00135 0.00540 -1.05835 D11 -1.01964 -0.00002 -0.00021 -0.00030 -0.00051 -1.02015 D12 1.00301 0.00002 0.00027 0.00001 0.00027 1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11894 0.00003 0.00047 0.00031 0.00078 -1.11816 D16 1.01964 0.00002 0.00020 0.00031 0.00051 1.02015 D17 1.11895 -0.00003 -0.00048 -0.00030 -0.00078 1.11816 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00301 -0.00002 -0.00027 0.00000 -0.00027 -1.00328 D20 1.06379 -0.00002 -0.00408 -0.00136 -0.00545 1.05834 D21 -2.06434 -0.00001 -0.00491 -0.00048 -0.00538 -2.06972 D22 -1.04214 -0.00001 -0.00403 -0.00123 -0.00526 -1.04740 D23 2.11292 0.00000 -0.00485 -0.00034 -0.00519 2.10772 D24 -3.08231 -0.00003 -0.00413 -0.00142 -0.00555 -3.08787 D25 0.07275 -0.00002 -0.00495 -0.00054 -0.00549 0.06726 D26 -0.01299 0.00001 0.00092 -0.00018 0.00074 -0.01225 D27 3.13445 -0.00002 0.00079 -0.00098 -0.00019 3.13426 D28 -3.14072 0.00002 0.00008 0.00073 0.00081 -3.13991 D29 0.00672 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007677 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-6.999262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998418 -0.225105 0.135188 2 6 0 1.881211 0.445221 -0.148966 3 1 0 3.032062 -1.312951 0.117746 4 1 0 3.923622 0.284220 0.391722 5 1 0 1.896389 1.536505 -0.116644 6 6 0 0.559522 -0.178999 -0.504065 7 1 0 0.244196 0.159659 -1.501686 8 1 0 0.668164 -1.270047 -0.561951 9 6 0 -0.559525 0.178992 0.504090 10 1 0 -0.244199 -0.159666 1.501711 11 1 0 -0.668168 1.270040 0.561976 12 6 0 -1.881214 -0.445229 0.148991 13 1 0 -1.896390 -1.536513 0.116663 14 6 0 -2.998423 0.225096 -0.135159 15 1 0 -3.032069 1.312942 -0.117713 16 1 0 -3.923626 -0.284230 -0.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 H 1.088506 2.118198 0.000000 4 H 1.086841 2.118893 1.849567 0.000000 5 H 2.093121 1.091868 3.076377 2.436457 0.000000 6 C 2.521703 1.504197 2.790332 3.512004 2.209132 7 H 3.226940 2.142712 3.544480 4.139889 2.558084 8 H 2.647261 2.141071 2.460050 3.731387 3.095735 9 C 3.599770 2.540581 3.908281 4.485790 2.873964 10 H 3.519408 2.758258 3.738892 4.335879 3.174616 11 H 3.982645 2.772201 4.534412 4.699507 2.666174 12 C 4.884614 3.877824 4.989409 5.855522 4.274122 13 H 5.067473 4.274119 4.933521 6.104365 4.887029 14 C 6.019790 4.884616 6.228668 6.942319 5.067477 15 H 6.228669 4.989412 6.612446 7.049782 4.933526 16 H 6.942319 5.855522 7.049779 7.906717 6.104368 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097971 1.762643 0.000000 9 C 1.548160 2.160898 2.177930 0.000000 10 H 2.160898 3.059557 2.514767 1.099712 0.000000 11 H 2.177930 2.514768 3.082376 1.097971 1.762643 12 C 2.540581 2.758259 2.772200 1.504197 2.142712 13 H 2.873961 3.174612 2.666169 2.209132 2.558086 14 C 3.599771 3.519411 3.982645 2.521703 3.226938 15 H 3.908283 3.738897 4.534413 2.790332 3.544478 16 H 4.485790 4.335880 4.699506 3.512004 4.139889 11 12 13 14 15 11 H 0.000000 12 C 2.141071 0.000000 13 H 3.095735 1.091868 0.000000 14 C 2.647261 1.333504 2.093121 0.000000 15 H 2.460049 2.118198 3.076377 1.088506 0.000000 16 H 3.731387 2.118893 2.436457 1.086841 1.849567 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 -2.999266 0.203142 0.150333 2 6 0 -1.879464 -0.440932 -0.180489 3 1 0 -3.037195 1.289343 0.210114 4 1 0 -3.922427 -0.326738 0.369937 5 1 0 -1.890343 -1.531810 -0.225680 6 6 0 -0.560285 0.212106 -0.490196 7 1 0 -0.243751 -0.053672 -1.509282 8 1 0 -0.673229 1.304076 -0.470541 9 6 0 0.560285 -0.212107 0.490194 10 1 0 0.243750 0.053671 1.509280 11 1 0 0.673229 -1.304077 0.470540 12 6 0 1.879463 0.440932 0.180488 13 1 0 1.890340 1.531811 0.225673 14 6 0 2.999267 -0.203141 -0.150330 15 1 0 3.037197 -1.289343 -0.210108 16 1 0 3.922427 0.326740 -0.369936 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777589 1.3346981 1.3142986 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 211.4833818226 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\oc113\Desktop\yr3 comp\hexadiene\anti2B3LYP 631G d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003098 -0.000032 -0.000075 Ang= -0.36 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) = -234.611711664 A.U. after 7 cycles NFock= 7 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 -0.000013884 0.000014658 0.000008363 2 6 0.000018803 -0.000006550 0.000029220 3 1 0.000002749 -0.000004389 -0.000005411 4 1 0.000008329 -0.000006277 -0.000004475 5 1 -0.000008059 0.000003084 -0.000009673 6 6 -0.000012213 -0.000012370 -0.000033199 7 1 -0.000006801 0.000000437 0.000002458 8 1 0.000001928 0.000005237 0.000005551 9 6 0.000012166 0.000012298 0.000033301 10 1 0.000006848 -0.000000428 -0.000002429 11 1 -0.000001923 -0.000005249 -0.000005560 12 6 -0.000018772 0.000006635 -0.000029437 13 1 0.000008053 -0.000003093 0.000009790 14 6 0.000013909 -0.000014655 -0.000008568 15 1 -0.000002775 0.000004384 0.000005492 16 1 -0.000008359 0.000006278 0.000004578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033301 RMS 0.000012269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014749 RMS 0.000006109 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 1 2 3 4 5 6 DE= -8.17D-07 DEPred=-7.00D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03140 0.03198 0.03198 0.03342 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09219 0.09336 Eigenvalues --- 0.12841 0.12930 0.14604 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21603 0.21944 Eigenvalues --- 0.22000 0.22049 0.27263 0.30162 0.31462 Eigenvalues --- 0.35055 0.35330 0.35416 0.35425 0.36368 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37854 Eigenvalues --- 0.62902 0.68116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.83785093D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89988 0.20133 -0.13222 0.02721 0.00380 Iteration 1 RMS(Cart)= 0.00007403 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R2 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R3 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R7 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R8 2.92560 0.00000 0.00002 0.00000 0.00003 2.92563 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R10 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R11 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A2 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A3 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A7 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.88838 0.00000 0.00001 -0.00002 -0.00001 1.88837 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.88838 0.00000 0.00001 -0.00002 -0.00001 1.88837 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A15 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A18 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A19 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 3.13991 0.00001 0.00015 0.00010 0.00025 3.14016 D2 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13427 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D5 -2.10773 0.00000 -0.00014 0.00007 -0.00008 -2.10780 D6 -0.06726 0.00001 -0.00003 0.00008 0.00005 -0.06721 D7 2.06972 0.00000 -0.00009 0.00004 -0.00005 2.06966 D8 1.04739 -0.00001 -0.00030 0.00002 -0.00028 1.04712 D9 3.08786 0.00000 -0.00019 0.00004 -0.00015 3.08771 D10 -1.05835 0.00000 -0.00025 0.00000 -0.00025 -1.05860 D11 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D12 1.00328 0.00001 0.00005 0.00005 0.00011 1.00339 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11816 0.00000 0.00010 -0.00002 0.00008 -1.11809 D16 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 D17 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D20 1.05834 0.00000 0.00025 0.00000 0.00026 1.05860 D21 -2.06972 0.00000 0.00010 -0.00004 0.00005 -2.06967 D22 -1.04740 0.00001 0.00030 -0.00002 0.00028 -1.04712 D23 2.10772 0.00000 0.00014 -0.00006 0.00008 2.10780 D24 -3.08787 0.00000 0.00019 -0.00004 0.00015 -3.08771 D25 0.06726 -0.00001 0.00004 -0.00008 -0.00005 0.06721 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D27 3.13426 0.00001 0.00017 0.00004 0.00021 3.13447 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.457822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6586 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8654 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4755 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9769 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2992 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7195 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7737 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7473 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.6706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6518 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1963 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1963 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.611 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6518 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7737 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7473 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7196 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4755 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9036 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.7018 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.3785 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.5803 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.7638 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.8537 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 118.586 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.0112 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 176.9213 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -60.6389 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.4502 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.4837 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0661 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4503 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0661 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4836 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6385 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5863 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0116 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7636 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9217 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8535 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7018 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5801 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9034 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998418 -0.225105 0.135188 2 6 0 1.881211 0.445221 -0.148966 3 1 0 3.032062 -1.312951 0.117746 4 1 0 3.923622 0.284220 0.391722 5 1 0 1.896389 1.536505 -0.116644 6 6 0 0.559522 -0.178999 -0.504065 7 1 0 0.244196 0.159659 -1.501686 8 1 0 0.668164 -1.270047 -0.561951 9 6 0 -0.559525 0.178992 0.504090 10 1 0 -0.244199 -0.159666 1.501711 11 1 0 -0.668168 1.270040 0.561976 12 6 0 -1.881214 -0.445229 0.148991 13 1 0 -1.896390 -1.536513 0.116663 14 6 0 -2.998423 0.225096 -0.135159 15 1 0 -3.032069 1.312942 -0.117713 16 1 0 -3.923626 -0.284230 -0.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 H 1.088506 2.118198 0.000000 4 H 1.086841 2.118893 1.849567 0.000000 5 H 2.093121 1.091868 3.076377 2.436457 0.000000 6 C 2.521703 1.504197 2.790332 3.512004 2.209132 7 H 3.226940 2.142712 3.544480 4.139889 2.558084 8 H 2.647261 2.141071 2.460050 3.731387 3.095735 9 C 3.599770 2.540581 3.908281 4.485790 2.873964 10 H 3.519408 2.758258 3.738892 4.335879 3.174616 11 H 3.982645 2.772201 4.534412 4.699507 2.666174 12 C 4.884614 3.877824 4.989409 5.855522 4.274122 13 H 5.067473 4.274119 4.933521 6.104365 4.887029 14 C 6.019790 4.884616 6.228668 6.942319 5.067477 15 H 6.228669 4.989412 6.612446 7.049782 4.933526 16 H 6.942319 5.855522 7.049779 7.906717 6.104368 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097971 1.762643 0.000000 9 C 1.548160 2.160898 2.177930 0.000000 10 H 2.160898 3.059557 2.514767 1.099712 0.000000 11 H 2.177930 2.514768 3.082376 1.097971 1.762643 12 C 2.540581 2.758259 2.772200 1.504197 2.142712 13 H 2.873961 3.174612 2.666169 2.209132 2.558086 14 C 3.599771 3.519411 3.982645 2.521703 3.226938 15 H 3.908283 3.738897 4.534413 2.790332 3.544478 16 H 4.485790 4.335880 4.699506 3.512004 4.139889 11 12 13 14 15 11 H 0.000000 12 C 2.141071 0.000000 13 H 3.095735 1.091868 0.000000 14 C 2.647261 1.333504 2.093121 0.000000 15 H 2.460049 2.118198 3.076377 1.088506 0.000000 16 H 3.731387 2.118893 2.436457 1.086841 1.849567 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 -2.999266 0.203142 0.150333 2 6 0 -1.879464 -0.440932 -0.180489 3 1 0 -3.037195 1.289343 0.210114 4 1 0 -3.922427 -0.326738 0.369937 5 1 0 -1.890343 -1.531810 -0.225680 6 6 0 -0.560285 0.212106 -0.490196 7 1 0 -0.243751 -0.053672 -1.509282 8 1 0 -0.673229 1.304076 -0.470541 9 6 0 0.560285 -0.212107 0.490194 10 1 0 0.243750 0.053671 1.509280 11 1 0 0.673229 -1.304077 0.470540 12 6 0 1.879463 0.440932 0.180488 13 1 0 1.890340 1.531811 0.225673 14 6 0 2.999267 -0.203141 -0.150330 15 1 0 3.037197 -1.289343 -0.210108 16 1 0 3.922427 0.326740 -0.369936 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777589 1.3346981 1.3142986 ********************************************************************** 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 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60922 1.62168 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78459 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.685003 0.368720 0.365375 -0.047491 -0.032352 2 C 0.685003 4.770345 -0.035268 -0.024693 0.367102 0.388349 3 H 0.368720 -0.035268 0.574892 -0.043779 0.006120 -0.012404 4 H 0.365375 -0.024693 -0.043779 0.568447 -0.008205 0.004904 5 H -0.047491 0.367102 0.006120 -0.008205 0.610168 -0.056902 6 C -0.032352 0.388349 -0.012404 0.004904 -0.056902 5.054555 7 H 0.000818 -0.032398 0.000154 -0.000207 -0.001956 0.363114 8 H -0.006769 -0.037931 0.007085 0.000054 0.005400 0.367800 9 C -0.001593 -0.041027 0.000191 -0.000103 -0.002107 0.351914 10 H 0.001650 0.000499 0.000066 -0.000051 -0.000168 -0.043985 11 H 0.000082 -0.002063 0.000020 0.000005 0.004042 -0.038444 12 C -0.000045 0.003959 -0.000008 0.000002 0.000030 -0.041027 13 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 14 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001593 15 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 16 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.001650 0.000082 -0.000045 2 C -0.032398 -0.037931 -0.041027 0.000499 -0.002063 0.003959 3 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 4 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 5 H -0.001956 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363114 0.367800 0.351914 -0.043985 -0.038444 -0.041027 7 H 0.596248 -0.035501 -0.043985 0.006297 -0.004589 0.000499 8 H -0.035501 0.597681 -0.038444 -0.004589 0.005349 -0.002063 9 C -0.043985 -0.038444 5.054555 0.363114 0.367800 0.388349 10 H 0.006297 -0.004589 0.363114 0.596248 -0.035501 -0.032398 11 H -0.004589 0.005349 0.367800 -0.035501 0.597681 -0.037931 12 C 0.000499 -0.002063 0.388349 -0.032398 -0.037931 4.770345 13 H -0.000168 0.004042 -0.056902 -0.001956 0.005400 0.367102 14 C 0.001650 0.000082 -0.032352 0.000818 -0.006769 0.685003 15 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C 0.000030 -0.000045 -0.000008 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H -0.001956 0.000818 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 C -0.041857 3 H 0.134211 4 H 0.138251 5 H 0.123963 6 C -0.301911 7 H 0.150010 8 H 0.137778 9 C -0.301911 10 H 0.150010 11 H 0.137778 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 2 C 0.082106 6 C -0.014123 9 C -0.014122 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= 0.1568 XZ= -1.1416 YZ= 0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= 0.1568 XZ= -1.1416 YZ= 0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5835 YYYY= -100.4454 ZZZZ= -83.7554 XXXY= 8.2899 XXXZ= -27.2987 YYYX= -1.2009 YYYZ= 0.9521 ZZZX= 0.3431 ZZZY= 0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4064 XXYZ= 0.2066 YYXZ= -0.4440 ZZXY= 0.0971 N-N= 2.114833818226D+02 E-N=-9.649333148779D+02 KE= 2.322230554150D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d)|C6H10|OC113|01-Mar -2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,2.9984177997,-0.2251050933,0.1351884275| C,1.8812106825,0.4452206004,-0.1489655309|H,3.0320621849,-1.3129513933 ,0.1177460577|H,3.9236216939,0.2842202696,0.3917216494|H,1.8963893843, 1.5365049417,-0.1166437211|C,0.5595216184,-0.1789986942,-0.5040652936| H,0.244195825,0.1596588501,-1.5016861761|H,0.6681638995,-1.2700473559, -0.5619513552|C,-0.5595254237,0.1789915578,0.5040900103|H,-0.244199322 2,-0.1596658731,1.5017108023|H,-0.668168492,1.2700401341,0.5619762478| C,-1.8812140815,-0.4452289467,0.1489907838|H,-1.8963904035,-1.53651312 54,0.1166626807|C,-2.9984228781,0.2250958536,-0.1351586159|H,-3.032068 8904,1.3129420505,-0.1177129805|H,-3.9236256668,-0.2842301258,-0.39169 46062||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.485e- 009|RMSF=1.227e-005|Dipole=0.0000007,0.0000002,-0.0000015|Quadrupole=- 0.1057173,1.8402324,-1.7345152,0.0637382,0.8544038,-0.0772052|PG=C01 [ X(C6H10)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 15:26:54 2016.