Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-613.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 637. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %chk=Anti2_6-31G_optfreq.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Hexadiene anti 2 opt and freq ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95638 -0.21881 -0.1467 H -2.97507 -1.29326 -0.15474 H -3.87302 0.27492 -0.40773 C -1.87026 0.45407 0.16925 H -1.89032 1.53081 0.16633 C -0.54397 -0.17004 0.52733 H -0.21024 0.19685 1.49298 H -0.64956 -1.24707 0.60198 C 0.54395 0.16993 -0.52724 H 0.21027 -0.19699 -1.49288 H 0.64949 1.24697 -0.60192 C 1.87024 -0.45409 -0.16908 H 1.89016 -1.53083 -0.16514 C 2.95642 0.21892 0.1464 H 3.87306 -0.2747 0.40767 H 2.9752 1.29338 0.15369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 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) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3093 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8239 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8666 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6788 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8103 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5031 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9698 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9647 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.352 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7137 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3447 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4092 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3457 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4082 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.351 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7137 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9708 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9647 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.507 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8076 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8667 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8236 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9849 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0747 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1668 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1072 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2207 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7683 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6735 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7993 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2517 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3066 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9421 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2321 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9968 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8291 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9343 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8227 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9968 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2486 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6983 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.8587 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.1945 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.3116 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7416 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.0978 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.0918 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1919 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9978 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 -2.956376 -0.218806 -0.146697 2 1 0 -2.975072 -1.293261 -0.154737 3 1 0 -3.873020 0.274922 -0.407732 4 6 0 -1.870261 0.454070 0.169247 5 1 0 -1.890321 1.530814 0.166334 6 6 0 -0.543971 -0.170040 0.527328 7 1 0 -0.210244 0.196845 1.492981 8 1 0 -0.649563 -1.247068 0.601982 9 6 0 0.543951 0.169933 -0.527238 10 1 0 0.210272 -0.196991 -1.492876 11 1 0 0.649490 1.246967 -0.601920 12 6 0 1.870243 -0.454090 -0.169082 13 1 0 1.890163 -1.530826 -0.165136 14 6 0 2.956420 0.218920 0.146400 15 1 0 3.873055 -0.274700 0.407667 16 1 0 2.975201 1.293378 0.153687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824696 0.000000 4 C 1.316142 2.092544 2.091899 0.000000 5 H 2.072591 3.042231 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508900 2.199063 7 H 3.225299 3.546782 4.127316 2.138713 2.522325 8 H 2.634242 2.445966 3.704950 2.138044 3.073418 9 C 3.542346 3.829258 4.419835 2.528684 2.873799 10 H 3.440979 3.624754 4.251295 2.741378 3.186029 11 H 3.918927 4.448616 4.629868 2.751823 2.668599 12 C 4.832402 4.917468 5.794263 3.864012 4.265465 13 H 5.021023 4.871043 6.044324 4.265256 4.876020 14 C 5.936217 6.128619 6.852113 4.832460 5.021191 15 H 6.852122 6.946266 7.808242 5.794275 6.044388 16 H 6.128665 6.495504 6.946263 4.917640 4.871328 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084764 1.752645 0.000000 9 C 1.552825 2.156576 2.169679 0.000000 10 H 2.156579 3.040934 2.496079 1.085556 0.000000 11 H 2.169668 2.496099 3.058943 1.084766 1.752635 12 C 2.528656 2.741276 2.751868 1.508884 2.138699 13 H 2.873370 3.185264 2.668182 2.199087 2.522706 14 C 3.542476 3.441152 3.919157 2.505233 3.225141 15 H 4.419886 4.251305 4.630047 3.486356 4.127237 16 H 3.829592 3.625349 4.449017 2.763470 3.546435 11 12 13 14 15 11 H 0.000000 12 C 2.138032 0.000000 13 H 3.073464 1.076927 0.000000 14 C 2.634158 1.316150 2.072576 0.000000 15 H 3.704876 2.091907 2.416157 1.073378 0.000000 16 H 2.445818 2.092548 3.042217 1.074647 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 -2.956376 -0.218806 -0.146697 2 1 0 -2.975072 -1.293261 -0.154737 3 1 0 -3.873020 0.274922 -0.407732 4 6 0 -1.870261 0.454070 0.169247 5 1 0 -1.890321 1.530814 0.166334 6 6 0 -0.543971 -0.170040 0.527328 7 1 0 -0.210244 0.196845 1.492981 8 1 0 -0.649563 -1.247068 0.601982 9 6 0 0.543951 0.169933 -0.527238 10 1 0 0.210272 -0.196991 -1.492876 11 1 0 0.649490 1.246967 -0.601920 12 6 0 1.870243 -0.454090 -0.169082 13 1 0 1.890163 -1.530826 -0.165136 14 6 0 2.956420 0.218920 0.146400 15 1 0 3.873055 -0.274700 0.407667 16 1 0 2.975201 1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070931 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 213.0939482167 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.609549464 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.13257 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24099 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69643 0.70105 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 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31239 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 4.993755 0.370517 0.366700 0.696105 -0.049094 -0.032577 2 H 0.370517 0.575949 -0.045748 -0.035489 0.006652 -0.013611 3 H 0.366700 -0.045748 0.570548 -0.024940 -0.008986 0.005339 4 C 0.696105 -0.035489 -0.024940 4.758302 0.368938 0.389229 5 H -0.049094 0.006652 -0.008986 0.368938 0.610590 -0.057387 6 C -0.032577 -0.013611 0.005339 0.389229 -0.057387 5.051629 7 H 0.001488 0.000174 -0.000224 -0.031325 -0.002381 0.364679 8 H -0.007220 0.007240 0.000047 -0.037340 0.005550 0.369320 9 C -0.002430 0.000233 -0.000113 -0.043169 -0.001888 0.355112 10 H 0.002028 0.000100 -0.000066 0.000363 -0.000183 -0.043129 11 H 0.000078 0.000025 0.000005 -0.002160 0.003952 -0.038302 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043164 13 H 0.000001 0.000000 0.000000 0.000008 0.000006 -0.001892 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002427 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C 0.001488 -0.007220 -0.002430 0.002028 0.000078 -0.000024 2 H 0.000174 0.007240 0.000233 0.000100 0.000025 -0.000013 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 C -0.031325 -0.037340 -0.043169 0.000363 -0.002160 0.004243 5 H -0.002381 0.005550 -0.001888 -0.000183 0.003952 0.000007 6 C 0.364679 0.369320 0.355112 -0.043129 -0.038302 -0.043164 7 H 0.592132 -0.035781 -0.043132 0.006383 -0.004713 0.000365 8 H -0.035781 0.594864 -0.038299 -0.004714 0.005536 -0.002164 9 C -0.043132 -0.038299 5.051628 0.364677 0.369318 0.389224 10 H 0.006383 -0.004714 0.364677 0.592127 -0.035778 -0.031334 11 H -0.004713 0.005536 0.369318 -0.035778 0.594867 -0.037340 12 C 0.000365 -0.002164 0.389224 -0.031334 -0.037340 4.758307 13 H -0.000183 0.003955 -0.057393 -0.002373 0.005550 0.368937 14 C 0.002027 0.000078 -0.032574 0.001484 -0.007221 0.696099 15 H -0.000066 0.000005 0.005340 -0.000224 0.000047 -0.024941 16 H 0.000100 0.000025 -0.013614 0.000174 0.007242 -0.035486 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000008 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001892 -0.002427 -0.000113 0.000233 7 H -0.000183 0.002027 -0.000066 0.000100 8 H 0.003955 0.000078 0.000005 0.000025 9 C -0.057393 -0.032574 0.005340 -0.013614 10 H -0.002373 0.001484 -0.000224 0.000174 11 H 0.005550 -0.007221 0.000047 0.007242 12 C 0.368937 0.696099 -0.024941 -0.035486 13 H 0.610595 -0.049094 -0.008986 0.006652 14 C -0.049094 4.993767 0.366700 0.370517 15 H -0.008986 0.366700 0.570552 -0.045748 16 H 0.006652 0.370517 -0.045748 0.575948 Mulliken charges: 1 1 C -0.339324 2 H 0.133971 3 H 0.137435 4 C -0.042728 5 H 0.124224 6 C -0.302941 7 H 0.150458 8 H 0.138895 9 C -0.302921 10 H 0.150465 11 H 0.138893 12 C -0.042719 13 H 0.124219 14 C -0.339330 15 H 0.137432 16 H 0.133971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067918 4 C 0.081495 6 C -0.013587 9 C -0.013563 12 C 0.081500 14 C -0.067927 Electronic spatial extent (au): = 908.2210 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= -35.6272 ZZ= -40.3326 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 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= -1015.0038 YYYY= -98.7777 ZZZZ= -86.3205 XXXY= -6.3033 XXXZ= 27.8141 YYYX= 0.9413 YYYZ= 0.2347 ZZZX= -0.1009 ZZZY= 1.1439 XXYY= -182.6435 XXZZ= -209.6717 YYZZ= -33.1640 XXYZ= -1.1566 YYXZ= 0.2600 ZZXY= -0.1614 N-N= 2.130939482167D+02 E-N=-9.683883861682D+02 KE= 2.325012374167D+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 -0.010357565 -0.004737994 -0.002957133 2 1 -0.000127964 -0.010016102 0.000019147 3 1 -0.008665607 0.004422931 -0.002532084 4 6 0.019019567 -0.001570575 0.007196009 5 1 -0.000419548 0.010241442 -0.000318779 6 6 -0.003608547 0.008508296 -0.012499493 7 1 0.002844065 0.002108324 0.007747822 8 1 -0.000981427 -0.008113094 0.001371181 9 6 0.003606322 -0.008505285 0.012498497 10 1 -0.002851363 -0.002112926 -0.007756943 11 1 0.000983352 0.008110422 -0.001375030 12 6 -0.019010276 0.001584169 -0.007147636 13 1 0.000418514 -0.010246458 0.000305942 14 6 0.010355439 0.004732750 0.002938522 15 1 0.008665740 -0.004422186 0.002536397 16 1 0.000129297 0.010016287 -0.000026419 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019567 RMS 0.007197826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400399 RMS 0.005333285 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 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26599429D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353561 RMS(Int)= 0.00008634 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R4 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R5 2.85141 -0.00053 0.00000 -0.00166 -0.00166 2.84974 R6 2.05143 0.00848 0.00000 0.02371 0.02371 2.07514 R7 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R8 2.93441 0.00007 0.00000 0.00026 0.00026 2.93467 R9 2.05140 0.00849 0.00000 0.02374 0.02374 2.07515 R10 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R11 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R12 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R13 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A2 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A3 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A4 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A5 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A6 2.01591 -0.00048 0.00000 -0.00166 -0.00166 2.01425 A7 1.91934 -0.00055 0.00000 -0.00055 -0.00055 1.91878 A8 1.91925 -0.00119 0.00000 -0.00424 -0.00431 1.91494 A9 1.94346 0.00304 0.00000 0.01628 0.01624 1.95970 A10 1.87996 -0.00007 0.00000 -0.00958 -0.00960 1.87036 A11 1.89097 -0.00107 0.00000 -0.00499 -0.00501 1.88596 A12 1.90955 -0.00025 0.00000 0.00224 0.00221 1.91176 A13 1.89099 -0.00107 0.00000 -0.00501 -0.00503 1.88596 A14 1.90953 -0.00025 0.00000 0.00226 0.00223 1.91177 A15 1.94344 0.00304 0.00000 0.01628 0.01625 1.95969 A16 1.87996 -0.00007 0.00000 -0.00959 -0.00961 1.87035 A17 1.91935 -0.00055 0.00000 -0.00053 -0.00053 1.91882 A18 1.91925 -0.00119 0.00000 -0.00425 -0.00432 1.91492 A19 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A20 2.17830 0.00158 0.00000 0.00701 0.00701 2.18532 A21 2.08876 -0.00108 0.00000 -0.00534 -0.00534 2.08342 A22 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -3.14133 0.00003 0.00000 0.00007 0.00008 -3.14125 D2 0.01876 0.00010 0.00000 0.00354 0.00353 0.02229 D3 -0.00291 0.00002 0.00000 -0.00015 -0.00015 -0.00306 D4 -3.12601 0.00009 0.00000 0.00331 0.00331 -3.12270 D5 -2.18551 0.00054 0.00000 0.01522 0.01523 -2.17029 D6 -0.11813 -0.00060 0.00000 0.00055 0.00056 -0.11757 D7 2.00143 0.00029 0.00000 0.01131 0.01130 2.01272 D8 0.97388 0.00062 0.00000 0.01860 0.01860 0.99248 D9 3.04127 -0.00053 0.00000 0.00392 0.00394 3.04520 D10 -1.12236 0.00036 0.00000 0.01468 0.01467 -1.10769 D11 -1.02873 0.00050 0.00000 0.00620 0.00618 -1.02255 D12 1.01634 -0.00032 0.00000 -0.00686 -0.00689 1.00945 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 -1.09658 -0.00083 0.00000 -0.01304 -0.01305 -1.10963 D16 1.02860 -0.00050 0.00000 -0.00617 -0.00615 1.02245 D17 1.09646 0.00083 0.00000 0.01307 0.01308 1.10954 D18 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D19 -1.01648 0.00032 0.00000 0.00687 0.00691 -1.00957 D20 1.12135 -0.00036 0.00000 -0.01421 -0.01420 1.10715 D21 -2.00186 -0.00030 0.00000 -0.01142 -0.01140 -2.01326 D22 -0.97492 -0.00061 0.00000 -0.01811 -0.01812 -0.99303 D23 2.18506 -0.00055 0.00000 -0.01532 -0.01532 2.16974 D24 -3.04231 0.00053 0.00000 -0.00343 -0.00344 -3.04575 D25 0.11766 0.00060 0.00000 -0.00064 -0.00064 0.11702 D26 3.12585 -0.00009 0.00000 -0.00306 -0.00306 3.12279 D27 -0.01906 -0.00009 0.00000 -0.00324 -0.00324 -0.02230 D28 0.00335 -0.00003 0.00000 -0.00020 -0.00020 0.00314 D29 -3.14155 -0.00004 0.00000 -0.00039 -0.00039 3.14124 Item Value Threshold Converged? Maximum Force 0.022400 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078258 0.001800 NO RMS Displacement 0.023501 0.001200 NO Predicted change in Energy=-2.159877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986710 -0.223885 -0.145703 2 1 0 -3.011286 -1.312544 -0.149526 3 1 0 -3.914360 0.279550 -0.408445 4 6 0 -1.879431 0.452375 0.168072 5 1 0 -1.898226 1.543857 0.159857 6 6 0 -0.551342 -0.169249 0.520050 7 1 0 -0.216624 0.192985 1.501180 8 1 0 -0.661115 -1.257948 0.597138 9 6 0 0.551281 0.169177 -0.519843 10 1 0 0.216574 -0.193090 -1.500967 11 1 0 0.661020 1.257877 -0.596970 12 6 0 1.879385 -0.452371 -0.167802 13 1 0 1.898103 -1.543850 -0.159014 14 6 0 2.986783 0.223966 0.145398 15 1 0 3.914467 -0.279405 0.408145 16 1 0 3.011447 1.312624 0.148637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848607 0.000000 4 C 1.334859 2.120590 2.122069 0.000000 5 H 2.098351 3.081177 2.446679 1.091675 0.000000 6 C 2.525317 2.794061 3.517586 1.508019 2.208748 7 H 3.249520 3.577930 4.162621 2.146948 2.540038 8 H 2.651319 2.466534 3.736135 2.143268 3.093828 9 C 3.579366 3.876146 4.468394 2.542005 2.889952 10 H 3.478321 3.674050 4.299025 2.756003 3.201203 11 H 3.962978 4.504786 4.682603 2.772727 2.684085 12 C 4.871506 4.965772 5.844750 3.880731 4.285164 13 H 5.060028 4.914844 6.096863 4.285051 4.903849 14 C 5.997327 6.198764 6.923555 4.871624 5.060201 15 H 6.923588 7.024559 7.891121 5.844860 6.096994 16 H 6.198821 6.576756 7.024556 4.965994 4.915128 6 7 8 9 10 6 C 0.000000 7 H 1.098119 0.000000 8 H 1.096932 1.766372 0.000000 9 C 1.552961 2.162124 2.180421 0.000000 10 H 2.162122 3.057711 2.511236 1.098121 0.000000 11 H 2.180423 2.511272 3.082744 1.096932 1.766366 12 C 2.541994 2.755945 2.772765 1.508017 2.146973 13 H 2.889713 3.200767 2.683860 2.208753 2.540262 14 C 3.579569 3.478638 3.963243 2.525316 3.249386 15 H 4.468569 4.299278 4.682864 3.517586 4.162520 16 H 3.876514 3.674698 4.505187 2.794057 3.577665 11 12 13 14 15 11 H 0.000000 12 C 2.143256 0.000000 13 H 3.093841 1.091675 0.000000 14 C 2.651274 1.334862 2.098348 0.000000 15 H 3.736095 2.122072 2.446674 1.087665 0.000000 16 H 2.466462 2.120591 3.081174 1.088943 1.848607 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 -2.987163 -0.217554 -0.145946 2 1 0 -3.013853 -1.306143 -0.153751 3 1 0 -3.913884 0.288639 -0.406657 4 6 0 -1.878512 0.455401 0.170080 5 1 0 -1.895189 1.546941 0.165865 6 6 0 -0.551565 -0.170084 0.519514 7 1 0 -0.215954 0.187904 1.501896 8 1 0 -0.663437 -1.258843 0.592638 9 6 0 0.551512 0.170006 -0.519354 10 1 0 0.215913 -0.188016 -1.501730 11 1 0 0.663351 1.258766 -0.592516 12 6 0 1.878475 -0.455404 -0.169857 13 1 0 1.895075 -1.546942 -0.165069 14 6 0 2.987245 0.217631 0.145595 15 1 0 3.914000 -0.288499 0.406311 16 1 0 3.014024 1.306220 0.152815 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651651 1.3408061 1.3226858 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 211.4186222738 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001750 0.000001 0.000657 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611613135 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.000548027 0.000957948 0.000242355 2 1 0.000347813 0.000287554 0.000046021 3 1 0.000530338 0.000031769 0.000320149 4 6 0.000951610 -0.001782881 0.000351981 5 1 -0.000667915 -0.000004350 -0.000373967 6 6 -0.001043377 0.001719665 -0.002956836 7 1 -0.000041984 -0.000279073 0.000765375 8 1 0.000186275 -0.000442215 0.000373848 9 6 0.001040944 -0.001717017 0.002960164 10 1 0.000043386 0.000276681 -0.000764289 11 1 -0.000186058 0.000442550 -0.000375419 12 6 -0.000947451 0.001784258 -0.000351399 13 1 0.000667545 0.000003933 0.000370715 14 6 -0.000549639 -0.000959598 -0.000247004 15 1 -0.000531399 -0.000031932 -0.000317575 16 1 -0.000348117 -0.000287293 -0.000044120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960164 RMS 0.000923935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974798 RMS 0.000580873 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= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3602D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-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 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27318 0.30859 0.31462 Eigenvalues --- 0.34862 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62901 0.67100 RFO step: Lambda=-9.76820818D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01839. Iteration 1 RMS(Cart)= 0.00871565 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00004525 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06355 R5 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R8 2.93467 -0.00152 0.00000 -0.00543 -0.00543 2.92924 R9 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A3 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A6 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A7 1.91878 -0.00021 0.00001 -0.00109 -0.00108 1.91770 A8 1.91494 0.00003 0.00008 0.00118 0.00126 1.91620 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87036 -0.00024 0.00018 -0.00540 -0.00522 1.86514 A11 1.88596 0.00012 0.00009 0.00117 0.00127 1.88723 A12 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91206 A13 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A14 1.91177 -0.00009 -0.00004 0.00035 0.00031 1.91207 A15 1.95969 0.00036 -0.00030 0.00337 0.00307 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91882 -0.00021 0.00001 -0.00112 -0.00111 1.91771 A18 1.91492 0.00003 0.00008 0.00120 0.00127 1.91620 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01895 A20 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14125 -0.00001 0.00000 0.00036 0.00035 -3.14090 D2 0.02229 -0.00008 -0.00006 -0.00296 -0.00302 0.01927 D3 -0.00306 -0.00010 0.00000 -0.00251 -0.00251 -0.00557 D4 -3.12270 -0.00017 -0.00006 -0.00582 -0.00588 -3.12858 D5 -2.17029 0.00035 -0.00028 0.02036 0.02008 -2.15021 D6 -0.11757 -0.00005 -0.00001 0.01384 0.01383 -0.10374 D7 2.01272 0.00010 -0.00021 0.01740 0.01720 2.02992 D8 0.99248 0.00030 -0.00034 0.01727 0.01692 1.00941 D9 3.04520 -0.00011 -0.00007 0.01075 0.01067 3.05587 D10 -1.10769 0.00005 -0.00027 0.01431 0.01404 -1.09365 D11 -1.02255 0.00005 -0.00011 0.00159 0.00148 -1.02108 D12 1.00945 -0.00022 0.00013 -0.00400 -0.00387 1.00558 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 -1.10963 -0.00027 0.00024 -0.00556 -0.00532 -1.11495 D16 1.02245 -0.00005 0.00011 -0.00151 -0.00139 1.02105 D17 1.10954 0.00027 -0.00024 0.00562 0.00538 1.11492 D18 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D19 -1.00957 0.00022 -0.00013 0.00409 0.00396 -1.00561 D20 1.10715 -0.00004 0.00026 -0.01411 -0.01385 1.09330 D21 -2.01326 -0.00010 0.00021 -0.01724 -0.01703 -2.03029 D22 -0.99303 -0.00030 0.00033 -0.01705 -0.01672 -1.00975 D23 2.16974 -0.00035 0.00028 -0.02018 -0.01990 2.14984 D24 -3.04575 0.00011 0.00006 -0.01052 -0.01046 -3.05621 D25 0.11702 0.00006 0.00001 -0.01365 -0.01364 0.10338 D26 3.12279 0.00017 0.00006 0.00577 0.00582 3.12860 D27 -0.02230 0.00008 0.00006 0.00302 0.00307 -0.01923 D28 0.00314 0.00010 0.00000 0.00242 0.00243 0.00557 D29 3.14124 0.00001 0.00001 -0.00033 -0.00032 3.14093 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025378 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-5.041919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987743 -0.223801 -0.143021 2 1 0 -3.013700 -1.312298 -0.140138 3 1 0 -3.914925 0.281638 -0.401719 4 6 0 -1.878231 0.450435 0.161786 5 1 0 -1.899100 1.542113 0.146427 6 6 0 -0.553951 -0.171575 0.514302 7 1 0 -0.225665 0.182729 1.501714 8 1 0 -0.662876 -1.261560 0.587072 9 6 0 0.553906 0.171568 -0.514129 10 1 0 0.225619 -0.182750 -1.501538 11 1 0 0.662826 1.261552 -0.586922 12 6 0 1.878191 -0.450425 -0.161610 13 1 0 1.898986 -1.542101 -0.145910 14 6 0 2.987803 0.223825 0.142801 15 1 0 3.914992 -0.281602 0.401499 16 1 0 3.013834 1.312319 0.139593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087226 1.849666 0.000000 4 C 1.333611 2.118413 2.119942 0.000000 5 H 2.094606 3.077680 2.439839 1.091986 0.000000 6 C 2.521536 2.789248 3.512925 1.504952 2.209409 7 H 3.240292 3.564256 4.152527 2.144305 2.546589 8 H 2.648582 2.461256 3.732960 2.142168 3.095643 9 C 3.582920 3.881951 4.471600 2.539669 2.886516 10 H 3.488975 3.690863 4.309218 2.755677 3.194585 11 H 3.966103 4.510118 4.685119 2.770460 2.679549 12 C 4.871244 4.967281 5.844122 3.876447 4.281709 13 H 5.061427 4.918061 6.098608 4.281617 4.901357 14 C 5.999100 6.201432 6.924413 4.871344 5.061593 15 H 6.924419 7.025843 7.891134 5.844208 6.098743 16 H 6.201488 6.580124 7.025882 4.967457 4.918310 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097828 1.764567 0.000000 9 C 1.550086 2.161361 2.178775 0.000000 10 H 2.161357 3.058881 2.513075 1.099222 0.000000 11 H 2.178783 2.513101 3.082506 1.097829 1.764563 12 C 2.539671 2.755675 2.770467 1.504951 2.144307 13 H 2.886368 3.194346 2.679384 2.209409 2.546708 14 C 3.583068 3.489228 3.966258 2.521535 3.240187 15 H 4.471720 4.309422 4.685256 3.512924 4.152444 16 H 3.882195 3.691301 4.510353 2.789249 3.564083 11 12 13 14 15 11 H 0.000000 12 C 2.142165 0.000000 13 H 3.095651 1.091987 0.000000 14 C 2.648564 1.333611 2.094605 0.000000 15 H 3.732945 2.119941 2.439835 1.087226 0.000000 16 H 2.461227 2.118414 3.077680 1.088810 1.849666 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 -2.988275 -0.213280 -0.147851 2 1 0 -3.016745 -1.301447 -0.172140 3 1 0 -3.914336 0.300596 -0.393622 4 6 0 -1.877152 0.450577 0.173424 5 1 0 -1.895503 1.542344 0.185331 6 6 0 -0.554246 -0.183090 0.509975 7 1 0 -0.224958 0.145693 1.505845 8 1 0 -0.665674 -1.274298 0.555534 9 6 0 0.554208 0.183071 -0.509840 10 1 0 0.224918 -0.145725 -1.505707 11 1 0 0.665631 1.274279 -0.555422 12 6 0 1.877119 -0.450580 -0.173284 13 1 0 1.895395 -1.542352 -0.184851 14 6 0 2.988342 0.213302 0.147594 15 1 0 3.914410 -0.300562 0.393366 16 1 0 3.016886 1.301474 0.171559 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0042898 1.3410929 1.3222257 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 211.5712418857 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010472 0.000184 0.000111 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611681597 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000277313 0.000056407 0.000120279 2 1 0.000071234 0.000189133 -0.000046617 3 1 0.000230806 -0.000049237 0.000102309 4 6 0.000287188 -0.000292583 0.000190059 5 1 -0.000116065 -0.000134592 -0.000179385 6 6 -0.000114779 0.000548573 -0.000956295 7 1 -0.000044085 -0.000187921 0.000189625 8 1 0.000016961 0.000016692 0.000094291 9 6 0.000114036 -0.000547625 0.000956451 10 1 0.000044071 0.000187106 -0.000189083 11 1 -0.000016943 -0.000016842 -0.000094691 12 6 -0.000286210 0.000292529 -0.000190134 13 1 0.000116196 0.000134818 0.000177694 14 6 0.000276641 -0.000056668 -0.000118254 15 1 -0.000230696 0.000049291 -0.000102411 16 1 -0.000071041 -0.000189080 0.000046162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956451 RMS 0.000272435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406787 RMS 0.000140722 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= -6.85D-05 DEPred=-5.04D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7622D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12885 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27155 0.31462 0.31904 Eigenvalues --- 0.35068 0.35330 0.35425 0.35485 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37326 Eigenvalues --- 0.62901 0.68195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67628954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50409 -0.50409 Iteration 1 RMS(Cart)= 0.01144037 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00006557 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R4 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R5 2.84395 -0.00031 -0.00292 0.00053 -0.00239 2.84156 R6 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R7 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R8 2.92924 -0.00041 -0.00274 -0.00035 -0.00308 2.92615 R9 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R10 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R11 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R12 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 2.03203 0.00008 0.00136 -0.00014 0.00121 2.03324 A2 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A5 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A6 2.01895 0.00009 0.00237 -0.00057 0.00180 2.02075 A7 1.91770 -0.00010 -0.00054 -0.00008 -0.00063 1.91708 A8 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A9 1.96276 0.00033 0.00154 0.00218 0.00371 1.96647 A10 1.86514 -0.00006 -0.00263 -0.00138 -0.00402 1.86112 A11 1.88723 -0.00004 0.00064 -0.00019 0.00044 1.88767 A12 1.91206 -0.00003 0.00015 0.00042 0.00056 1.91263 A13 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A14 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A15 1.96276 0.00033 0.00155 0.00217 0.00372 1.96648 A16 1.86513 -0.00006 -0.00263 -0.00138 -0.00401 1.86112 A17 1.91771 -0.00010 -0.00056 -0.00007 -0.00064 1.91707 A18 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A19 2.01895 0.00009 0.00237 -0.00057 0.00179 2.02075 A20 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 -3.14090 -0.00005 0.00018 -0.00199 -0.00182 3.14046 D2 0.01927 -0.00006 -0.00152 -0.00225 -0.00376 0.01551 D3 -0.00557 -0.00002 -0.00127 0.00034 -0.00093 -0.00649 D4 -3.12858 -0.00004 -0.00296 0.00009 -0.00287 -3.13145 D5 -2.15021 0.00019 0.01012 0.01405 0.02417 -2.12603 D6 -0.10374 -0.00002 0.00697 0.01167 0.01864 -0.08510 D7 2.02992 0.00009 0.00867 0.01291 0.02158 2.05150 D8 1.00941 0.00017 0.00853 0.01380 0.02233 1.03173 D9 3.05587 -0.00003 0.00538 0.01142 0.01680 3.07267 D10 -1.09365 0.00007 0.00708 0.01266 0.01973 -1.07392 D11 -1.02108 0.00006 0.00074 0.00115 0.00189 -1.01918 D12 1.00558 -0.00005 -0.00195 -0.00038 -0.00233 1.00325 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 -1.11495 -0.00011 -0.00268 -0.00153 -0.00422 -1.11917 D16 1.02105 -0.00006 -0.00070 -0.00118 -0.00188 1.01917 D17 1.11492 0.00011 0.00271 0.00152 0.00423 1.11915 D18 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D19 -1.00561 0.00005 0.00200 0.00035 0.00235 -1.00326 D20 1.09330 -0.00007 -0.00698 -0.01252 -0.01950 1.07380 D21 -2.03029 -0.00009 -0.00859 -0.01277 -0.02136 -2.05165 D22 -1.00975 -0.00017 -0.00843 -0.01368 -0.02210 -1.03185 D23 2.14984 -0.00019 -0.01003 -0.01392 -0.02396 2.12588 D24 -3.05621 0.00004 -0.00527 -0.01130 -0.01657 -3.07278 D25 0.10338 0.00002 -0.00687 -0.01155 -0.01842 0.08495 D26 3.12860 0.00004 0.00293 -0.00006 0.00287 3.13148 D27 -0.01923 0.00006 0.00155 0.00221 0.00375 -0.01547 D28 0.00557 0.00002 0.00122 -0.00031 0.00092 0.00649 D29 3.14093 0.00005 -0.00016 0.00195 0.00180 -3.14046 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031614 0.001800 NO RMS Displacement 0.011433 0.001200 NO Predicted change in Energy=-1.653681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993567 -0.224382 -0.138565 2 1 0 -3.023162 -1.312463 -0.127953 3 1 0 -3.919411 0.283355 -0.395728 4 6 0 -1.879818 0.447542 0.154899 5 1 0 -1.899190 1.538999 0.129698 6 6 0 -0.557436 -0.175101 0.508030 7 1 0 -0.236098 0.169514 1.501730 8 1 0 -0.666306 -1.265797 0.573604 9 6 0 0.557411 0.175107 -0.507932 10 1 0 0.236073 -0.169518 -1.501630 11 1 0 0.666280 1.265802 -0.573519 12 6 0 1.879798 -0.447530 -0.154809 13 1 0 1.899141 -1.538985 -0.129495 14 6 0 2.993591 0.224394 0.138488 15 1 0 3.919442 -0.283344 0.395628 16 1 0 3.023217 1.312473 0.127763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086793 1.849757 0.000000 4 C 1.333432 2.117749 2.118983 0.000000 5 H 2.092639 3.075798 2.435982 1.091919 0.000000 6 C 2.520962 2.788884 3.511387 1.503689 2.209430 7 H 3.232546 3.552443 4.144889 2.143144 2.554180 8 H 2.647238 2.459498 3.731242 2.140900 3.095793 9 C 3.592418 3.895864 4.479536 2.540404 2.881261 10 H 3.505928 3.716978 4.323906 2.757145 3.184275 11 H 3.975463 4.523048 4.693120 2.771778 2.674095 12 C 4.878498 4.978740 5.850048 3.877085 4.278784 13 H 5.066247 4.927513 6.103061 4.278750 4.895762 14 C 6.010343 6.215645 6.933864 4.878543 5.066318 15 H 6.933868 7.037967 7.899052 5.850091 6.103125 16 H 6.215669 6.596543 7.037984 4.978814 4.927617 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098076 1.762560 0.000000 9 C 1.548453 2.160655 2.177937 0.000000 10 H 2.160653 3.059095 2.514500 1.099755 0.000000 11 H 2.177942 2.514516 3.082316 1.098076 1.762558 12 C 2.540410 2.757151 2.771786 1.503689 2.143140 13 H 2.881213 3.184198 2.674042 2.209426 2.554210 14 C 3.592485 3.506043 3.975531 2.520964 3.232501 15 H 4.479597 4.324010 4.693185 3.511389 4.144847 16 H 3.895966 3.717160 4.523144 2.788890 3.552378 11 12 13 14 15 11 H 0.000000 12 C 2.140900 0.000000 13 H 3.095793 1.091920 0.000000 14 C 2.647237 1.333431 2.092639 0.000000 15 H 3.731242 2.118982 2.435981 1.086793 0.000000 16 H 2.459498 2.117749 3.075799 1.088535 1.849757 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 -2.994246 -0.207739 -0.149380 2 1 0 -3.027243 -1.294866 -0.193819 3 1 0 -3.918491 0.315246 -0.380413 4 6 0 -1.878412 0.444998 0.177560 5 1 0 -1.894373 1.536387 0.207605 6 6 0 -0.557994 -0.198839 0.498575 7 1 0 -0.235614 0.094063 1.508395 8 1 0 -0.670275 -1.291110 0.508904 9 6 0 0.557975 0.198832 -0.498510 10 1 0 0.235594 -0.094080 -1.508329 11 1 0 0.670254 1.291103 -0.508853 12 6 0 1.878398 -0.444998 -0.177502 13 1 0 1.894329 -1.536391 -0.207435 14 6 0 2.994276 0.207747 0.149270 15 1 0 3.918527 -0.315237 0.380280 16 1 0 3.027303 1.294878 0.193596 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689245 1.3376139 1.3179186 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 211.5516553874 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012652 0.000202 0.000240 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611703562 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000036040 -0.000156575 0.000071534 2 1 -0.000049188 0.000000626 -0.000031306 3 1 -0.000039072 0.000000572 0.000022599 4 6 -0.000195276 0.000251918 -0.000142632 5 1 0.000115364 -0.000030434 -0.000013652 6 6 0.000337744 -0.000223607 0.000255078 7 1 -0.000066786 -0.000007185 -0.000049747 8 1 -0.000024054 0.000066473 -0.000081956 9 6 -0.000337359 0.000224022 -0.000255156 10 1 0.000066699 0.000007179 0.000050169 11 1 0.000023911 -0.000066449 0.000082019 12 6 0.000194767 -0.000252856 0.000141143 13 1 -0.000115005 0.000030609 0.000013665 14 6 0.000036034 0.000156823 -0.000070302 15 1 0.000039020 -0.000000528 -0.000022422 16 1 0.000049240 -0.000000589 0.000030965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337744 RMS 0.000132349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235159 RMS 0.000065355 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= -2.20D-05 DEPred=-1.65D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6511D-01 2.1850D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27184 0.31462 0.33732 Eigenvalues --- 0.35301 0.35330 0.35425 0.35867 0.36368 Eigenvalues --- 0.36536 0.36649 0.36761 0.36806 0.37489 Eigenvalues --- 0.62901 0.69697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.35263169D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37441 -0.50092 0.12652 Iteration 1 RMS(Cart)= 0.00630529 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001957 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 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R6 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R7 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92532 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A5 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A8 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A9 1.96647 -0.00004 0.00100 -0.00077 0.00024 1.96671 A10 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A14 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A15 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86112 0.00002 -0.00084 0.00067 -0.00018 1.86094 A17 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A18 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A19 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 3.14046 0.00000 -0.00073 0.00087 0.00015 3.14061 D2 0.01551 -0.00003 -0.00103 -0.00116 -0.00219 0.01332 D3 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D4 -3.13145 -0.00003 -0.00033 -0.00237 -0.00270 -3.13415 D5 -2.12603 0.00004 0.00651 0.00622 0.01273 -2.11330 D6 -0.08510 0.00005 0.00523 0.00680 0.01203 -0.07306 D7 2.05150 0.00005 0.00590 0.00652 0.01242 2.06392 D8 1.03173 0.00002 0.00622 0.00424 0.01046 1.04219 D9 3.07267 0.00003 0.00494 0.00482 0.00976 3.08243 D10 -1.07392 0.00003 0.00561 0.00453 0.01014 -1.06377 D11 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D12 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320 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 -1.11917 0.00005 -0.00091 0.00111 0.00021 -1.11896 D16 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D17 1.11915 -0.00005 0.00090 -0.00109 -0.00019 1.11896 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -1.00326 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D20 1.07380 -0.00003 -0.00555 -0.00451 -0.01006 1.06374 D21 -2.05165 -0.00005 -0.00584 -0.00646 -0.01230 -2.06395 D22 -1.03185 -0.00002 -0.00616 -0.00421 -0.01037 -1.04222 D23 2.12588 -0.00004 -0.00645 -0.00616 -0.01261 2.11327 D24 -3.07278 -0.00003 -0.00488 -0.00480 -0.00968 -3.08246 D25 0.08495 -0.00005 -0.00517 -0.00675 -0.01192 0.07303 D26 3.13148 0.00003 0.00034 0.00233 0.00267 3.13415 D27 -0.01547 0.00003 0.00102 0.00114 0.00216 -0.01331 D28 0.00649 0.00001 0.00004 0.00034 0.00037 0.00686 D29 -3.14046 0.00000 0.00071 -0.00085 -0.00014 -3.14060 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.006304 0.001200 NO Predicted change in Energy=-2.567202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996647 -0.224871 -0.136460 2 1 0 -3.028809 -1.312799 -0.121006 3 1 0 -3.922181 0.283941 -0.392571 4 6 0 -1.880577 0.446095 0.150637 5 1 0 -1.897631 1.537457 0.120816 6 6 0 -0.558922 -0.177559 0.505162 7 1 0 -0.241597 0.162738 1.501681 8 1 0 -0.667817 -1.268530 0.565687 9 6 0 0.558913 0.177572 -0.505116 10 1 0 0.241586 -0.162725 -1.501634 11 1 0 0.667809 1.268543 -0.565642 12 6 0 1.880569 -0.446085 -0.150600 13 1 0 1.897611 -1.537446 -0.120754 14 6 0 2.996652 0.224876 0.136457 15 1 0 3.922185 -0.283941 0.392563 16 1 0 3.028824 1.312803 0.120987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086783 1.849713 0.000000 4 C 1.333503 2.118002 2.118847 0.000000 5 H 2.092803 3.076036 2.435912 1.091902 0.000000 6 C 2.521194 2.789480 3.511469 1.503797 2.209330 7 H 3.228629 3.546671 4.141205 2.142864 2.557164 8 H 2.646824 2.459225 3.730859 2.140792 3.095789 9 C 3.597203 3.903907 4.483769 2.540321 2.876749 10 H 3.514785 3.731526 4.332030 2.757578 3.177926 11 H 3.980291 4.530564 4.697595 2.771957 2.669274 12 C 4.882251 4.985385 5.853494 3.877235 4.275851 13 H 5.067234 4.931539 6.104205 4.275839 4.890526 14 C 6.016343 6.223898 6.939280 4.882264 5.067259 15 H 6.939278 7.045467 7.903986 5.853506 6.104227 16 H 6.223907 6.606607 7.045478 4.985407 4.931574 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.098061 1.762463 0.000000 9 C 1.548010 2.160618 2.177773 0.000000 10 H 2.160617 3.059296 2.514683 1.099794 0.000000 11 H 2.177774 2.514686 3.082294 1.098061 1.762462 12 C 2.540325 2.757587 2.771959 1.503797 2.142860 13 H 2.876738 3.177914 2.669258 2.209329 2.557167 14 C 3.597222 3.514819 3.980305 2.521195 3.228616 15 H 4.483784 4.332060 4.697606 3.511469 4.141193 16 H 3.903933 3.731570 4.530583 2.789482 3.546656 11 12 13 14 15 11 H 0.000000 12 C 2.140793 0.000000 13 H 3.095790 1.091902 0.000000 14 C 2.646827 1.333503 2.092803 0.000000 15 H 3.730861 2.118846 2.435912 1.086783 0.000000 16 H 2.459229 2.118002 3.076036 1.088512 1.849713 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 -2.997439 -0.204711 -0.150075 2 1 0 -3.033572 -1.291256 -0.204619 3 1 0 -3.921100 0.322889 -0.372753 4 6 0 -1.878941 0.442330 0.179365 5 1 0 -1.892011 1.533404 0.219801 6 6 0 -0.559586 -0.207647 0.492791 7 1 0 -0.241062 0.066695 1.509072 8 1 0 -0.672463 -1.299847 0.483045 9 6 0 0.559580 0.207650 -0.492771 10 1 0 0.241056 -0.066693 -1.509051 11 1 0 0.672459 1.299850 -0.483027 12 6 0 1.878937 -0.442329 -0.179355 13 1 0 1.891996 -1.533405 -0.219766 14 6 0 2.997449 0.204709 0.150046 15 1 0 3.921108 -0.322896 0.372718 16 1 0 3.033591 1.291254 0.204572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453229 1.3358264 1.3156307 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 211.5177211225 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006779 0.000082 0.000158 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611708798 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000030165 -0.000050260 0.000067987 2 1 -0.000025522 -0.000005764 -0.000022185 3 1 -0.000044478 -0.000006684 -0.000021627 4 6 -0.000236105 0.000135278 -0.000050240 5 1 0.000084813 -0.000016749 -0.000003156 6 6 0.000192485 -0.000191970 0.000230785 7 1 -0.000033583 0.000012983 -0.000056010 8 1 -0.000015813 0.000051128 -0.000060530 9 6 -0.000192004 0.000191908 -0.000231406 10 1 0.000033284 -0.000012835 0.000056064 11 1 0.000015826 -0.000051202 0.000060607 12 6 0.000235398 -0.000135649 0.000050554 13 1 -0.000084598 0.000016869 0.000002952 14 6 -0.000030034 0.000050511 -0.000067021 15 1 0.000044581 0.000006702 0.000021402 16 1 0.000025585 0.000005734 0.000021826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236105 RMS 0.000098692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204353 RMS 0.000048263 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= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1815D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05348 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16211 0.21784 0.21943 Eigenvalues --- 0.22000 0.22075 0.27515 0.31462 0.32634 Eigenvalues --- 0.35126 0.35330 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36649 0.36708 0.36806 0.37820 Eigenvalues --- 0.62901 0.68571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.47864000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50695 -0.46198 -0.15691 0.11194 Iteration 1 RMS(Cart)= 0.00314072 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R5 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A7 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A13 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A17 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A19 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D2 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D3 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D4 -3.13415 0.00002 -0.00084 0.00101 0.00017 -3.13398 D5 -2.11330 0.00000 0.00529 0.00037 0.00566 -2.10764 D6 -0.07306 0.00002 0.00539 0.00056 0.00595 -0.06711 D7 2.06392 0.00001 0.00534 0.00050 0.00584 2.06976 D8 1.04219 0.00001 0.00441 0.00130 0.00571 1.04790 D9 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D10 -1.06377 0.00002 0.00446 0.00143 0.00589 -1.05789 D11 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D12 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 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 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11814 D16 1.01943 0.00002 0.00020 0.00031 0.00051 1.01995 D17 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00320 -0.00002 -0.00031 -0.00001 -0.00031 -1.00351 D20 1.06374 -0.00002 -0.00443 -0.00142 -0.00584 1.05790 D21 -2.06395 -0.00001 -0.00529 -0.00051 -0.00579 -2.06975 D22 -1.04222 -0.00001 -0.00438 -0.00128 -0.00567 -1.04789 D23 2.11327 0.00000 -0.00524 -0.00038 -0.00562 2.10765 D24 -3.08246 -0.00003 -0.00448 -0.00148 -0.00596 -3.08842 D25 0.07303 -0.00002 -0.00534 -0.00057 -0.00591 0.06712 D26 3.13415 -0.00002 0.00083 -0.00100 -0.00017 3.13398 D27 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D28 0.00686 -0.00001 -0.00004 -0.00006 -0.00011 0.00675 D29 -3.14060 0.00002 0.00005 0.00078 0.00082 -3.13978 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-7.866312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998338 -0.225086 -0.135089 2 1 0 -3.031769 -1.312936 -0.117404 3 1 0 -3.923594 0.284058 -0.391812 4 6 0 -1.881198 0.445391 0.149050 5 1 0 -1.896351 1.536666 0.116408 6 6 0 -0.559535 -0.178985 0.504021 7 1 0 -0.244019 0.159357 1.501686 8 1 0 -0.668464 -1.270017 0.561584 9 6 0 0.559531 0.178992 -0.504000 10 1 0 0.244016 -0.159349 -1.501664 11 1 0 0.668460 1.270024 -0.561561 12 6 0 1.881196 -0.445382 -0.149027 13 1 0 1.896352 -1.536658 -0.116397 14 6 0 2.998331 0.225095 0.135123 15 1 0 3.923589 -0.284048 0.391844 16 1 0 3.031760 1.312945 0.117446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093177 3.076373 2.436601 1.091868 0.000000 6 C 2.521576 2.789975 3.511954 1.504209 2.209248 7 H 3.226934 3.544101 4.140068 2.142848 2.558550 8 H 2.646799 2.459284 3.730950 2.140919 3.095700 9 C 3.599695 3.908036 4.485760 2.540591 2.873942 10 H 3.519191 3.738677 4.335592 2.758098 3.174240 11 H 3.982793 4.534386 4.699777 2.772318 2.666270 12 C 4.884523 4.989075 5.855477 3.877878 4.274205 13 H 5.067402 4.933197 6.104313 4.274210 4.887138 14 C 6.019611 6.228276 6.942204 4.884520 5.067395 15 H 6.942204 7.049464 7.906652 5.855475 6.104307 16 H 6.228273 6.611867 7.049461 4.989069 4.933187 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160753 3.059390 2.514596 1.099709 0.000000 11 H 2.177858 2.514596 3.082309 1.097967 1.762684 12 C 2.540591 2.758097 2.772319 1.504209 2.142848 13 H 2.873948 3.174247 2.666278 2.209248 2.558546 14 C 3.599691 3.519183 3.982790 2.521577 3.226937 15 H 4.485757 4.335587 4.699776 3.511955 4.140070 16 H 3.908029 3.738665 4.534381 2.789975 3.544106 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646800 1.333519 2.093177 0.000000 15 H 3.730950 2.118948 2.436602 1.086846 0.000000 16 H 2.459285 2.118141 3.076373 1.088507 1.849606 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 -2.999177 -0.203169 -0.150321 2 1 0 -3.036875 -1.289388 -0.209949 3 1 0 -3.922395 0.326548 -0.370098 4 6 0 -1.879456 0.441046 0.180566 5 1 0 -1.890326 1.531934 0.225526 6 6 0 -0.560298 -0.212143 0.490101 7 1 0 -0.243594 0.053237 1.509234 8 1 0 -0.673512 -1.304073 0.470034 9 6 0 0.560299 0.212142 -0.490105 10 1 0 0.243595 -0.053238 -1.509238 11 1 0 0.673512 1.304072 -0.470038 12 6 0 1.879457 -0.441046 -0.180570 13 1 0 1.890331 -1.531933 -0.225541 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.922394 -0.326547 0.370103 16 1 0 3.036870 1.289388 0.209965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 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 211.4859455932 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003364 0.000035 0.000082 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000014887 0.000013582 -0.000005916 2 1 -0.000002475 -0.000005785 0.000005357 3 1 -0.000009655 -0.000007576 0.000010255 4 6 -0.000021994 -0.000006603 -0.000027934 5 1 0.000008670 0.000001474 0.000017397 6 6 0.000015205 -0.000016073 0.000036336 7 1 0.000008591 -0.000003821 -0.000002087 8 1 -0.000000762 0.000003732 -0.000008984 9 6 -0.000015253 0.000016127 -0.000036233 10 1 -0.000008542 0.000003821 0.000002103 11 1 0.000000769 -0.000003717 0.000008983 12 6 0.000022020 0.000006524 0.000027716 13 1 -0.000008682 -0.000001464 -0.000017252 14 6 -0.000014848 -0.000013583 0.000005681 15 1 0.000009625 0.000007574 -0.000010157 16 1 0.000002444 0.000005786 -0.000005265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036336 RMS 0.000013595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015588 RMS 0.000006613 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= -1.55D-06 DEPred=-7.87D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6511D-01 6.1187D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01762 Eigenvalues --- 0.03144 0.03198 0.03198 0.03335 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21613 0.21944 Eigenvalues --- 0.22000 0.22055 0.27249 0.30164 0.31462 Eigenvalues --- 0.35066 0.35330 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62901 0.68098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.10269071D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90151 0.20207 -0.13894 0.03115 0.00420 Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D2 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D3 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D4 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D5 -2.10764 0.00000 -0.00018 0.00006 -0.00011 -2.10775 D6 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D7 2.06976 0.00000 -0.00012 0.00004 -0.00009 2.06967 D8 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D9 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D10 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D11 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D12 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 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 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D17 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D20 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D21 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D22 -1.04789 0.00001 0.00033 -0.00002 0.00032 -1.04757 D23 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D24 -3.08842 0.00000 0.00021 -0.00003 0.00018 -3.08824 D25 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D26 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D27 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.674888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 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) 1.5481 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7838 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7187 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3869 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5639 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7588 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8452 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5884 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0403 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.954 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6124 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4388 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4968 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4969 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6132 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5878 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0396 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7594 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9533 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8457 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5641 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.387 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998338 -0.225086 -0.135089 2 1 0 -3.031769 -1.312936 -0.117404 3 1 0 -3.923594 0.284058 -0.391812 4 6 0 -1.881198 0.445391 0.149050 5 1 0 -1.896351 1.536666 0.116408 6 6 0 -0.559535 -0.178985 0.504021 7 1 0 -0.244019 0.159357 1.501686 8 1 0 -0.668464 -1.270017 0.561584 9 6 0 0.559531 0.178992 -0.504000 10 1 0 0.244016 -0.159349 -1.501664 11 1 0 0.668460 1.270024 -0.561561 12 6 0 1.881196 -0.445382 -0.149027 13 1 0 1.896352 -1.536658 -0.116397 14 6 0 2.998331 0.225095 0.135123 15 1 0 3.923589 -0.284048 0.391844 16 1 0 3.031760 1.312945 0.117446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093177 3.076373 2.436601 1.091868 0.000000 6 C 2.521576 2.789975 3.511954 1.504209 2.209248 7 H 3.226934 3.544101 4.140068 2.142848 2.558550 8 H 2.646799 2.459284 3.730950 2.140919 3.095700 9 C 3.599695 3.908036 4.485760 2.540591 2.873942 10 H 3.519191 3.738677 4.335592 2.758098 3.174240 11 H 3.982793 4.534386 4.699777 2.772318 2.666270 12 C 4.884523 4.989075 5.855477 3.877878 4.274205 13 H 5.067402 4.933197 6.104313 4.274210 4.887138 14 C 6.019611 6.228276 6.942204 4.884520 5.067395 15 H 6.942204 7.049464 7.906652 5.855475 6.104307 16 H 6.228273 6.611867 7.049461 4.989069 4.933187 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160753 3.059390 2.514596 1.099709 0.000000 11 H 2.177858 2.514596 3.082309 1.097967 1.762684 12 C 2.540591 2.758097 2.772319 1.504209 2.142848 13 H 2.873948 3.174247 2.666278 2.209248 2.558546 14 C 3.599691 3.519183 3.982790 2.521577 3.226937 15 H 4.485757 4.335587 4.699776 3.511955 4.140070 16 H 3.908029 3.738665 4.534381 2.789975 3.544106 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646800 1.333519 2.093177 0.000000 15 H 3.730950 2.118948 2.436602 1.086846 0.000000 16 H 2.459285 2.118141 3.076373 1.088507 1.849606 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 -2.999177 -0.203169 -0.150321 2 1 0 -3.036875 -1.289388 -0.209949 3 1 0 -3.922395 0.326548 -0.370098 4 6 0 -1.879456 0.441046 0.180566 5 1 0 -1.890326 1.531934 0.225526 6 6 0 -0.560298 -0.212143 0.490101 7 1 0 -0.243594 0.053237 1.509234 8 1 0 -0.673512 -1.304073 0.470034 9 6 0 0.560299 0.212142 -0.490105 10 1 0 0.243595 -0.053238 -1.509238 11 1 0 0.673512 1.304072 -0.470038 12 6 0 1.879457 -0.441046 -0.180570 13 1 0 1.890331 -1.531933 -0.225541 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.922394 -0.326547 0.370103 16 1 0 3.036870 1.289388 0.209965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 -0.056900 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056900 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597702 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054533 0.363104 0.367802 0.388361 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032391 11 H -0.004591 0.005350 0.367802 -0.035495 0.597703 -0.037947 12 C 0.000502 -0.002065 0.388361 -0.032391 -0.037947 4.770391 13 H -0.000168 0.004042 -0.056899 -0.001951 0.005400 0.367101 14 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012412 0.000154 0.007093 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H -0.000168 0.001651 -0.000051 0.000066 8 H 0.004042 0.000082 0.000005 0.000020 9 C -0.056899 -0.032343 0.004904 -0.012412 10 H -0.001951 0.000816 -0.000207 0.000154 11 H 0.005400 -0.006775 0.000054 0.007093 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610143 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007050 0.365379 0.368717 15 H -0.008201 0.365379 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149993 11 H 0.137768 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2720 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 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= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859455932D+02 E-N=-9.649384703577D+02 KE= 2.322230955095D+02 1\1\GINC-DYN1212-221\FOpt\RB3LYP\6-31G(d)\C6H10\PAH111\24-Oct-2013\0\\ # opt freq b3lyp/6-31g(d) geom=connectivity\\Hexadiene anti 2 opt and freq\\0,1\C,-2.9983377045,-0.2250856466,-0.1350887691\H,-3.0317691293, -1.3129358363,-0.1174037701\H,-3.9235942383,0.2840581838,-0.3918124426 \C,-1.8811984371,0.4453906988,0.1490499153\H,-1.8963514895,1.536665600 7,0.116408115\C,-0.559534604,-0.1789845231,0.5040214644\H,-0.244018733 8,0.1593566048,1.5016861483\H,-0.6684636958,-1.2700171245,0.5615837885 \C,0.5595314089,0.1789917974,-0.5039995285\H,0.2440159445,-0.159349353 4,-1.5016643348\H,0.6684597073,1.2700244914,-0.5615614195\C,1.88119554 29,-0.4453823463,-0.1490272325\H,1.8963523249,-1.5366575518,-0.1163972 362\C,2.9983313688,0.2250949456,0.1351228227\H,3.9235888683,-0.2840483 123,0.3918441502\H,3.0317598666,1.3129453716,0.1174463287\\Version=EM6 4M-G09RevD.01\State=1-A\HF=-234.6117104\RMSD=8.036e-09\RMSF=1.360e-05\ Dipole=0.0000009,-0.0000003,-0.0000016\Quadrupole=-0.1053078,1.8402391 ,-1.7349313,-0.0634794,0.8555964,0.0765282\PG=C01 [X(C6H10)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:39:21 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "Anti2_6-31G_optfreq.chk" ----------------------------- Hexadiene anti 2 opt and freq ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9983377045,-0.2250856466,-0.1350887691 H,0,-3.0317691293,-1.3129358363,-0.1174037701 H,0,-3.9235942383,0.2840581838,-0.3918124426 C,0,-1.8811984371,0.4453906988,0.1490499153 H,0,-1.8963514895,1.5366656007,0.116408115 C,0,-0.559534604,-0.1789845231,0.5040214644 H,0,-0.2440187338,0.1593566048,1.5016861483 H,0,-0.6684636958,-1.2700171245,0.5615837885 C,0,0.5595314089,0.1789917974,-0.5039995285 H,0,0.2440159445,-0.1593493534,-1.5016643348 H,0,0.6684597073,1.2700244914,-0.5615614195 C,0,1.8811955429,-0.4453823463,-0.1490272325 H,0,1.8963523249,-1.5366575518,-0.1163972362 C,0,2.9983313688,0.2250949456,0.1351228227 H,0,3.9235888683,-0.2840483123,0.3918441502 H,0,3.0317598666,1.3129453716,0.1174463287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5481 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4789 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6515 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.869 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9809 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2858 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7286 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7838 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7347 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.675 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6559 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.1906 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.6109 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.1906 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.6109 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.675 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6559 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7838 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7347 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.7286 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2858 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9809 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.869 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.6515 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4789 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8957 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.7187 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3869 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.5639 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -120.7588 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -3.8452 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.5884 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 60.0403 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 176.954 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.6124 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -58.4388 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 57.4968 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.9999 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -64.0644 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.4387 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 64.0644 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.4969 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 60.6132 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -118.5878 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -60.0396 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 120.7594 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -176.9533 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 3.8457 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 179.5641 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -0.7188 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 0.387 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -179.896 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998338 -0.225086 -0.135089 2 1 0 -3.031769 -1.312936 -0.117404 3 1 0 -3.923594 0.284058 -0.391812 4 6 0 -1.881198 0.445391 0.149050 5 1 0 -1.896351 1.536666 0.116408 6 6 0 -0.559535 -0.178985 0.504021 7 1 0 -0.244019 0.159357 1.501686 8 1 0 -0.668464 -1.270017 0.561584 9 6 0 0.559531 0.178992 -0.504000 10 1 0 0.244016 -0.159349 -1.501664 11 1 0 0.668460 1.270024 -0.561561 12 6 0 1.881196 -0.445382 -0.149027 13 1 0 1.896352 -1.536658 -0.116397 14 6 0 2.998331 0.225095 0.135123 15 1 0 3.923589 -0.284048 0.391844 16 1 0 3.031760 1.312945 0.117446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093177 3.076373 2.436601 1.091868 0.000000 6 C 2.521576 2.789975 3.511954 1.504209 2.209248 7 H 3.226934 3.544101 4.140068 2.142848 2.558550 8 H 2.646799 2.459284 3.730950 2.140919 3.095700 9 C 3.599695 3.908036 4.485760 2.540591 2.873942 10 H 3.519191 3.738677 4.335592 2.758098 3.174240 11 H 3.982793 4.534386 4.699777 2.772318 2.666270 12 C 4.884523 4.989075 5.855477 3.877878 4.274205 13 H 5.067402 4.933197 6.104313 4.274210 4.887138 14 C 6.019611 6.228276 6.942204 4.884520 5.067395 15 H 6.942204 7.049464 7.906652 5.855475 6.104307 16 H 6.228273 6.611867 7.049461 4.989069 4.933187 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160753 3.059390 2.514596 1.099709 0.000000 11 H 2.177858 2.514596 3.082309 1.097967 1.762684 12 C 2.540591 2.758097 2.772319 1.504209 2.142848 13 H 2.873948 3.174247 2.666278 2.209248 2.558546 14 C 3.599691 3.519183 3.982790 2.521577 3.226937 15 H 4.485757 4.335587 4.699776 3.511955 4.140070 16 H 3.908029 3.738665 4.534381 2.789975 3.544106 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646800 1.333519 2.093177 0.000000 15 H 3.730950 2.118948 2.436602 1.086846 0.000000 16 H 2.459285 2.118141 3.076373 1.088507 1.849606 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 -2.999177 -0.203169 -0.150321 2 1 0 -3.036875 -1.289388 -0.209949 3 1 0 -3.922395 0.326548 -0.370098 4 6 0 -1.879456 0.441046 0.180566 5 1 0 -1.890326 1.531934 0.225526 6 6 0 -0.560298 -0.212143 0.490101 7 1 0 -0.243594 0.053237 1.509234 8 1 0 -0.673512 -1.304073 0.470034 9 6 0 0.560299 0.212142 -0.490105 10 1 0 0.243595 -0.053238 -1.509238 11 1 0 0.673512 1.304072 -0.470038 12 6 0 1.879457 -0.441046 -0.180570 13 1 0 1.890331 -1.531933 -0.225541 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.922394 -0.326547 0.370103 16 1 0 3.036870 1.289388 0.209965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 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 211.4859455932 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: "Anti2_6-31G_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710350 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 -0.056899 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056899 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597702 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054533 0.363104 0.367802 0.388361 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032391 11 H -0.004591 0.005350 0.367802 -0.035495 0.597702 -0.037947 12 C 0.000502 -0.002065 0.388361 -0.032391 -0.037947 4.770391 13 H -0.000168 0.004042 -0.056899 -0.001951 0.005400 0.367101 14 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012412 0.000154 0.007093 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H -0.000168 0.001651 -0.000051 0.000066 8 H 0.004042 0.000082 0.000005 0.000020 9 C -0.056899 -0.032343 0.004904 -0.012412 10 H -0.001951 0.000816 -0.000207 0.000154 11 H 0.005400 -0.006775 0.000054 0.007093 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610143 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007050 0.365379 0.368717 15 H -0.008201 0.365379 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 APT charges: 1 1 C -0.106843 2 H 0.017947 3 H 0.013840 4 C 0.069917 5 H -0.013614 6 C 0.103725 7 H -0.043794 8 H -0.041178 9 C 0.103725 10 H -0.043794 11 H -0.041179 12 C 0.069917 13 H -0.013614 14 C -0.106843 15 H 0.013840 16 H 0.017947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 4 C 0.056303 6 C 0.018753 9 C 0.018753 12 C 0.056303 14 C -0.075056 Electronic spatial extent (au): = 926.2720 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 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= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3128 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859455932D+02 E-N=-9.649384720205D+02 KE= 2.322230961012D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.329 87.031 17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4863 -0.0005 -0.0005 -0.0004 3.7437 13.0081 Low frequencies --- 74.2852 80.9988 121.4171 Diagonal vibrational polarizability: 1.5823619 0.9491864 3.7883667 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.2852 80.9988 121.4104 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 2 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 3 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.17 -0.06 0.02 0.29 6 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 8 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 9 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 11 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 1 0.07 0.01 -0.31 0.19 -0.01 0.17 0.06 -0.02 -0.29 14 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 15 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 16 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 4 5 6 A A A Frequencies -- 220.6675 348.8482 394.4860 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 3 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 8 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 9 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 10 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 11 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 15 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 16 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.2711 625.6956 669.5183 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 1 -0.33 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 3 1 0.00 0.26 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 4 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 5 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 6 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 7 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 8 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 9 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 10 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 11 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 12 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 13 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 16 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.3930 938.1555 938.4372 Red. masses -- 1.2171 1.9922 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7624 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 2 1 0.10 0.01 0.05 0.32 0.02 -0.17 0.03 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 4 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.03 5 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 6 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 7 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 8 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.03 9 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 10 1 0.16 0.40 -0.23 0.15 -0.07 0.04 0.02 0.00 0.01 11 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 0.05 -0.03 0.03 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.03 13 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 15 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 16 1 0.10 0.01 0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 13 14 15 A A A Frequencies -- 939.9574 941.3944 1002.2004 Red. masses -- 1.4282 1.4210 1.8522 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8994 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 1 -0.02 -0.02 0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 3 1 -0.23 -0.14 0.42 0.21 0.31 0.18 0.14 0.08 -0.15 4 6 -0.03 0.02 0.03 0.02 -0.02 0.03 0.02 -0.05 0.06 5 1 0.02 0.02 -0.01 -0.23 -0.02 -0.07 0.14 -0.05 0.21 6 6 0.05 -0.02 0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 0.07 -0.02 0.01 0.04 -0.11 0.00 -0.38 0.31 -0.09 8 1 0.06 -0.03 0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 9 6 0.05 -0.02 0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 0.07 -0.02 0.01 -0.04 0.11 0.00 0.38 -0.31 0.09 11 1 0.06 -0.03 0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 12 6 -0.03 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 1 0.02 0.02 -0.01 0.23 0.02 0.07 -0.14 0.05 -0.21 14 6 -0.01 0.02 -0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 15 1 -0.23 -0.14 0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 1 -0.02 -0.02 0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.8622 1035.8374 1042.5852 Red. masses -- 2.5002 1.0877 1.3194 Frc consts -- 1.5745 0.6876 0.8450 IR Inten -- 0.0000 19.7093 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 2 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 3 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 4 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 5 1 0.04 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 6 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 8 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 9 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 10 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 11 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 1 -0.04 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 14 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1492 1203.2401 1250.6550 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 4 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 5 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 8 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 9 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 10 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 11 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 22 23 24 A A A Frequencies -- 1289.2008 1323.3428 1338.6744 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4567 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 0.01 0.01 0.07 0.01 2 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 0.25 0.06 0.07 3 1 0.06 0.08 0.07 0.04 0.06 0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 -0.53 -0.07 -0.13 6 6 -0.08 -0.01 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 7 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 0.18 0.04 -0.10 8 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 -0.23 -0.02 0.14 9 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 10 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 -0.18 -0.04 0.10 11 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 0.23 0.02 -0.14 12 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 -0.02 0.06 0.00 13 1 0.18 0.03 0.07 0.26 0.01 0.10 0.53 0.07 0.13 14 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 -0.01 -0.07 -0.01 15 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1342.6152 1384.5520 1473.7676 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 2 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 3 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 4 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 5 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 6 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 8 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 9 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 10 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 11 1 -0.21 0.05 0.03 -0.45 0.02 0.21 0.09 -0.01 -0.19 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 1 0.55 0.06 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 14 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 15 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.08 16 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 28 29 30 A A A Frequencies -- 1476.1861 1509.2479 1523.6868 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 3 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 4 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 6 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 7 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 8 1 0.08 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 9 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 10 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 11 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 14 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 16 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1731.0698 1734.3114 3021.8679 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 3 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 6 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 7 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 8 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 9 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 10 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 11 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 14 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3031.4726 3060.2662 3080.2262 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5903 0.0000 35.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 8 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 11 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8338 3136.9244 3155.4697 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1518 14.7132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 3 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 -0.01 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 15 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 A A A Frequencies -- 3155.7273 3233.8753 3233.9026 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 1 -0.01 -0.55 -0.03 0.02 0.42 0.02 -0.02 -0.43 -0.02 3 1 -0.34 0.21 -0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 4 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.04 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 0.34 -0.21 0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 16 1 0.01 0.55 0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874781352.100181373.11070 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01144 Z -0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27729 1.33477 1.31435 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.10 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.04 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942882D-51 -51.025542 -117.490653 Total V=0 0.333357D+15 14.522910 33.440236 Vib (Bot) 0.198628D-63 -63.701960 -146.679183 Vib (Bot) 1 0.277470D+01 0.443217 1.020544 Vib (Bot) 2 0.254215D+01 0.405202 0.933012 Vib (Bot) 3 0.168264D+01 0.225992 0.520366 Vib (Bot) 4 0.896137D+00 -0.047626 -0.109662 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636243 Vib (Bot) 6 0.453635D+00 -0.343293 -0.790462 Vib (Bot) 7 0.367248D+00 -0.435040 -1.001717 Vib (V=0) 0.702252D+02 1.846493 4.251707 Vib (V=0) 1 0.331939D+01 0.521059 1.199782 Vib (V=0) 2 0.309086D+01 0.490079 1.128449 Vib (V=0) 3 0.225536D+01 0.353216 0.813310 Vib (V=0) 4 0.152619D+01 0.183608 0.422773 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014876 0.000013571 -0.000005922 2 1 -0.000002474 -0.000005784 0.000005359 3 1 -0.000009655 -0.000007574 0.000010255 4 6 -0.000021991 -0.000006590 -0.000027934 5 1 0.000008671 0.000001472 0.000017398 6 6 0.000015224 -0.000016066 0.000036332 7 1 0.000008592 -0.000003820 -0.000002087 8 1 -0.000000763 0.000003727 -0.000008983 9 6 -0.000015275 0.000016121 -0.000036231 10 1 -0.000008542 0.000003820 0.000002104 11 1 0.000000770 -0.000003713 0.000008982 12 6 0.000022018 0.000006511 0.000027716 13 1 -0.000008683 -0.000001463 -0.000017253 14 6 -0.000014835 -0.000013570 0.000005687 15 1 0.000009624 0.000007573 -0.000010157 16 1 0.000002443 0.000005784 -0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036332 RMS 0.000013594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015590 RMS 0.000006613 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03844 0.03907 0.03984 Eigenvalues --- 0.04387 0.04519 0.04523 0.07903 0.07984 Eigenvalues --- 0.10103 0.10846 0.10910 0.11365 0.11497 Eigenvalues --- 0.12494 0.13286 0.14133 0.15505 0.16975 Eigenvalues --- 0.17205 0.20678 0.26674 0.30595 0.31579 Eigenvalues --- 0.32729 0.32864 0.33623 0.33967 0.34971 Eigenvalues --- 0.34988 0.35863 0.35871 0.36363 0.36371 Eigenvalues --- 0.64222 0.64251 Angle between quadratic step and forces= 50.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00000 -0.00002 -0.00002 2.51997 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R5 2.84254 0.00001 0.00000 0.00006 0.00006 2.84261 R6 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R8 2.92545 0.00000 0.00000 0.00004 0.00004 2.92549 R9 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R11 2.84254 0.00001 0.00000 0.00006 0.00006 2.84261 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.51999 0.00000 0.00000 -0.00002 -0.00002 2.51997 R14 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 A1 2.03294 -0.00001 0.00000 -0.00007 -0.00007 2.03287 A2 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A3 2.12702 0.00001 0.00000 0.00011 0.00011 2.12713 A4 2.07661 0.00001 0.00000 0.00011 0.00011 2.07672 A5 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A6 2.01984 -0.00001 0.00000 -0.00010 -0.00010 2.01975 A7 1.91609 0.00001 0.00000 0.00008 0.00008 1.91617 A8 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91521 A9 1.96655 -0.00002 0.00000 -0.00010 -0.00010 1.96644 A10 1.86150 0.00000 0.00000 0.00008 0.00008 1.86158 A11 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A14 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A15 1.96655 -0.00002 0.00000 -0.00010 -0.00010 1.96644 A16 1.86150 0.00000 0.00000 0.00008 0.00008 1.86158 A17 1.91609 0.00001 0.00000 0.00008 0.00008 1.91617 A18 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91521 A19 2.01984 -0.00001 0.00000 -0.00010 -0.00010 2.01975 A20 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A21 2.07661 0.00001 0.00000 0.00011 0.00011 2.07672 A22 2.12702 0.00001 0.00000 0.00011 0.00011 2.12713 A23 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A24 2.03294 -0.00001 0.00000 -0.00007 -0.00007 2.03287 D1 3.13977 0.00001 0.00000 0.00024 0.00024 3.14001 D2 0.01254 0.00000 0.00000 0.00005 0.00005 0.01260 D3 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D4 -3.13398 -0.00001 0.00000 -0.00019 -0.00019 -3.13417 D5 -2.10764 0.00000 0.00000 -0.00013 -0.00013 -2.10777 D6 -0.06711 0.00001 0.00000 0.00000 0.00000 -0.06711 D7 2.06976 0.00000 0.00000 -0.00010 -0.00010 2.06966 D8 1.04790 -0.00001 0.00000 -0.00032 -0.00032 1.04759 D9 3.08843 0.00000 0.00000 -0.00018 -0.00018 3.08825 D10 -1.05789 0.00000 0.00000 -0.00028 -0.00028 -1.05817 D11 -1.01995 0.00000 0.00000 0.00002 0.00002 -1.01992 D12 1.00351 0.00001 0.00000 0.00011 0.00011 1.00362 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 -1.11814 0.00000 0.00000 0.00008 0.00008 -1.11805 D16 1.01995 0.00000 0.00000 -0.00002 -0.00002 1.01992 D17 1.11814 0.00000 0.00000 -0.00008 -0.00008 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00351 -0.00001 0.00000 -0.00011 -0.00011 -1.00362 D20 1.05790 0.00000 0.00000 0.00027 0.00027 1.05817 D21 -2.06975 0.00000 0.00000 0.00009 0.00009 -2.06966 D22 -1.04789 0.00001 0.00000 0.00030 0.00030 -1.04759 D23 2.10765 0.00000 0.00000 0.00012 0.00012 2.10777 D24 -3.08842 0.00000 0.00000 0.00017 0.00017 -3.08825 D25 0.06712 -0.00001 0.00000 -0.00001 -0.00001 0.06711 D26 3.13398 0.00001 0.00000 0.00018 0.00018 3.13417 D27 -0.01255 0.00000 0.00000 -0.00005 -0.00005 -0.01260 D28 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D29 -3.13978 -0.00001 0.00000 -0.00024 -0.00024 -3.14001 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.569339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 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) 1.5481 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7838 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7187 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3869 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5639 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7588 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8452 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5884 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0403 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.954 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6124 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4388 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4968 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4969 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6132 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5878 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0396 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7594 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9533 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8457 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5641 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.387 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 26.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:40:50 2013.