Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=L:\GaussView\react_anti2(631G).chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ react_anti2(631G*) ------------------ 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 -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C -1.87024 0.45409 -0.16908 H -1.89016 1.53083 -0.16514 C -2.95642 -0.21892 0.1464 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 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) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 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) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3092 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) 119.6789 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) 107.7138 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) 109.4082 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3458 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) 109.9647 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9708 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5069 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) 121.8236 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8667 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) 114.6734 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) 58.232 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.942 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8291 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9968 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9343 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9968 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8227 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) -174.3116 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7415 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8587 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.1945 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0918 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0979 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9979 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1918 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 2.975073 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 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 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 -2.975202 -1.293378 0.153687 16 1 0 -3.873056 0.274700 0.407667 --------------------------------------------------------------------- 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 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546783 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704950 2.138045 3.073418 9 C 3.542346 3.829259 4.419835 2.528685 2.873800 10 H 3.918927 4.448616 4.629868 2.751823 2.668600 11 H 3.440978 3.624754 4.251295 2.741378 3.186029 12 C 4.832402 4.917469 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876021 14 C 5.936216 6.128620 6.852112 4.832460 5.021191 15 H 6.128665 6.495505 6.946264 4.917641 4.871329 16 H 6.852122 6.946267 7.808242 5.794276 6.044389 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156576 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073465 14 C 3.542475 3.441152 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449017 2.763470 2.445819 16 H 4.419886 4.251305 4.630047 3.486357 3.704877 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127238 2.091908 2.416158 1.073379 1.824697 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 -2.975073 -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 0.649490 1.246967 -0.601920 11 1 0 0.210272 -0.196991 -1.492876 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 2.975202 1.293378 0.153687 16 1 0 3.873056 -0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070896 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 213.0939403245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609556077 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24100 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50991 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65291 0.67155 0.68469 0.69643 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31238 1.32491 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49152 1.60036 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71866 1.75975 1.84564 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95281 2.00600 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14555 2.21389 2.25219 2.26407 Alpha virt. eigenvalues -- 2.37022 2.38052 2.43404 2.47893 2.51602 Alpha virt. eigenvalues -- 2.61160 2.64060 2.79180 2.80634 2.87305 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14380 4.19009 4.33364 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993770 0.370516 0.366700 0.696099 -0.049095 -0.032580 2 H 0.370516 0.575947 -0.045748 -0.035490 0.006652 -0.013611 3 H 0.366700 -0.045748 0.570544 -0.024938 -0.008986 0.005339 4 C 0.696099 -0.035490 -0.024938 4.758301 0.368939 0.389222 5 H -0.049095 0.006652 -0.008986 0.368939 0.610594 -0.057388 6 C -0.032580 -0.013611 0.005339 0.389222 -0.057388 5.051639 7 H 0.001488 0.000174 -0.000224 -0.031329 -0.002381 0.364679 8 H -0.007219 0.007240 0.000047 -0.037342 0.005550 0.369323 9 C -0.002431 0.000233 -0.000113 -0.043163 -0.001888 0.355114 10 H 0.000078 0.000025 0.000005 -0.002160 0.003952 -0.038305 11 H 0.002029 0.000100 -0.000066 0.000363 -0.000183 -0.043128 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043157 13 H 0.000001 0.000000 0.000000 0.000008 0.000006 -0.001891 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002427 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001488 -0.007219 -0.002431 0.000078 0.002029 -0.000024 2 H 0.000174 0.007240 0.000233 0.000025 0.000100 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031329 -0.037342 -0.043163 -0.002160 0.000363 0.004243 5 H -0.002381 0.005550 -0.001888 0.003952 -0.000183 0.000007 6 C 0.364679 0.369323 0.355114 -0.038305 -0.043128 -0.043157 7 H 0.592131 -0.035780 -0.043131 -0.004713 0.006383 0.000365 8 H -0.035780 0.594858 -0.038301 0.005536 -0.004713 -0.002164 9 C -0.043131 -0.038301 5.051637 0.369321 0.364678 0.389218 10 H -0.004713 0.005536 0.369321 0.594860 -0.035777 -0.037341 11 H 0.006383 -0.004713 0.364678 -0.035777 0.592126 -0.031338 12 C 0.000365 -0.002164 0.389218 -0.037341 -0.031338 4.758306 13 H -0.000183 0.003955 -0.057394 0.005550 -0.002373 0.368938 14 C 0.002027 0.000078 -0.032577 -0.007219 0.001484 0.696094 15 H 0.000100 0.000025 -0.013614 0.007242 0.000174 -0.035487 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024940 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 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001891 -0.002427 0.000233 -0.000113 7 H -0.000183 0.002027 0.000100 -0.000066 8 H 0.003955 0.000078 0.000025 0.000005 9 C -0.057394 -0.032577 -0.013614 0.005339 10 H 0.005550 -0.007219 0.007242 0.000047 11 H -0.002373 0.001484 0.000174 -0.000224 12 C 0.368938 0.696094 -0.035487 -0.024940 13 H 0.610599 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993783 0.370516 0.366700 15 H 0.006652 0.370516 0.575946 -0.045748 16 H -0.008986 0.366700 -0.045748 0.570549 Mulliken charges: 1 1 C -0.339332 2 H 0.133972 3 H 0.137436 4 C -0.042719 5 H 0.124221 6 C -0.302950 7 H 0.150460 8 H 0.138901 9 C -0.302930 10 H 0.138898 11 H 0.150466 12 C -0.042709 13 H 0.124216 14 C -0.339338 15 H 0.133972 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067923 4 C 0.081503 6 C -0.013589 9 C -0.013565 12 C 0.081507 14 C -0.067932 Electronic spatial extent (au): = 908.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6273 ZZ= -40.3326 XY= -0.1196 XZ= 1.2064 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= -0.1196 XZ= 1.2064 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0023 XXZ= -0.0002 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0042 YYYY= -98.7778 ZZZZ= -86.3203 XXXY= -6.3033 XXXZ= 27.8142 YYYX= 0.9414 YYYZ= 0.2347 ZZZX= -0.1013 ZZZY= 1.1438 XXYY= -182.6435 XXZZ= -209.6720 YYZZ= -33.1640 XXYZ= -1.1568 YYXZ= 0.2598 ZZXY= -0.1614 N-N= 2.130939403245D+02 E-N=-9.683883371853D+02 KE= 2.325012215533D+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 0.010351393 0.004728631 -0.002957811 2 1 0.000138556 0.010013197 0.000021040 3 1 0.008657390 -0.004421529 -0.002533278 4 6 -0.019017238 0.001580084 0.007170990 5 1 0.000418672 -0.010236847 -0.000316751 6 6 0.003596732 -0.008505265 -0.012477781 7 1 -0.002819154 -0.002097720 0.007744102 8 1 0.000982454 0.008111500 0.001384290 9 6 -0.003594041 0.008501338 0.012476451 10 1 -0.000984230 -0.008108215 -0.001388097 11 1 0.002826285 0.002102311 -0.007752948 12 6 0.019007538 -0.001593299 -0.007122708 13 1 -0.000417728 0.010241714 0.000304026 14 6 -0.010349769 -0.004722531 0.002939399 15 1 -0.000139990 -0.010013766 -0.000028346 16 1 -0.008656871 0.004420397 0.002537422 ------------------------------------------------------------------- Cartesian Forces: Max 0.019017238 RMS 0.007192405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022390218 RMS 0.005330482 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26294442D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02370526 RMS(Int)= 0.00008803 Iteration 2 RMS(Cart)= 0.00009103 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R2 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 R3 2.48715 0.02239 0.00000 0.03536 0.03536 2.52250 R4 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R5 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R6 2.05143 0.00846 0.00000 0.02367 0.02367 2.07510 R7 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R8 2.93441 0.00010 0.00000 0.00036 0.00036 2.93478 R9 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R10 2.05140 0.00848 0.00000 0.02370 0.02370 2.07511 R11 2.85138 -0.00053 0.00000 -0.00165 -0.00165 2.84973 R12 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R13 2.48716 0.02238 0.00000 0.03534 0.03534 2.52251 R14 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R15 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 A1 2.02998 -0.00011 0.00000 -0.00067 -0.00067 2.02931 A2 2.12623 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A3 2.12697 0.00034 0.00000 0.00209 0.00209 2.12907 A4 2.08879 -0.00110 0.00000 -0.00540 -0.00540 2.08339 A5 2.17835 0.00159 0.00000 0.00708 0.00708 2.18543 A6 2.01591 -0.00050 0.00000 -0.00173 -0.00173 2.01418 A7 1.91933 -0.00056 0.00000 -0.00067 -0.00068 1.91865 A8 1.91925 -0.00119 0.00000 -0.00420 -0.00427 1.91498 A9 1.94346 0.00302 0.00000 0.01623 0.01620 1.95966 A10 1.87996 -0.00008 0.00000 -0.00968 -0.00970 1.87026 A11 1.89097 -0.00105 0.00000 -0.00487 -0.00489 1.88608 A12 1.90955 -0.00024 0.00000 0.00235 0.00232 1.91187 A13 1.90953 -0.00024 0.00000 0.00237 0.00234 1.91188 A14 1.89099 -0.00106 0.00000 -0.00490 -0.00491 1.88608 A15 1.94344 0.00302 0.00000 0.01624 0.01621 1.95965 A16 1.87996 -0.00008 0.00000 -0.00969 -0.00971 1.87025 A17 1.91925 -0.00119 0.00000 -0.00421 -0.00428 1.91497 A18 1.91935 -0.00056 0.00000 -0.00066 -0.00066 1.91869 A19 2.01598 -0.00051 0.00000 -0.00179 -0.00179 2.01419 A20 2.17830 0.00160 0.00000 0.00713 0.00713 2.18543 A21 2.08876 -0.00109 0.00000 -0.00538 -0.00538 2.08338 A22 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A23 2.12697 0.00034 0.00000 0.00209 0.00209 2.12907 A24 2.02998 -0.00011 0.00000 -0.00067 -0.00067 2.02931 D1 -3.14133 0.00004 0.00000 0.00041 0.00041 -3.14092 D2 0.01876 0.00010 0.00000 0.00353 0.00353 0.02228 D3 -0.00291 0.00002 0.00000 -0.00003 -0.00003 -0.00294 D4 -3.12601 0.00009 0.00000 0.00309 0.00309 -3.12292 D5 -2.18551 0.00056 0.00000 0.01580 0.01580 -2.16971 D6 -0.11813 -0.00060 0.00000 0.00095 0.00096 -0.11717 D7 2.00143 0.00030 0.00000 0.01185 0.01184 2.01327 D8 0.97388 0.00063 0.00000 0.01884 0.01884 0.99272 D9 3.04127 -0.00053 0.00000 0.00399 0.00401 3.04527 D10 -1.12236 0.00036 0.00000 0.01489 0.01488 -1.10748 D11 1.01634 -0.00033 0.00000 -0.00696 -0.00700 1.00934 D12 -1.02873 0.00050 0.00000 0.00609 0.00607 -1.02266 D13 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D14 -1.09657 -0.00082 0.00000 -0.01303 -0.01305 -1.10962 D15 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D16 1.02860 -0.00050 0.00000 -0.00607 -0.00604 1.02255 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D18 1.09646 0.00082 0.00000 0.01306 0.01307 1.10954 D19 -1.01648 0.00033 0.00000 0.00697 0.00701 -1.00947 D20 1.12135 -0.00036 0.00000 -0.01442 -0.01441 1.10694 D21 -2.00186 -0.00030 0.00000 -0.01196 -0.01194 -2.01381 D22 -3.04231 0.00054 0.00000 -0.00350 -0.00351 -3.04582 D23 0.11766 0.00060 0.00000 -0.00104 -0.00105 0.11661 D24 -0.97492 -0.00062 0.00000 -0.01836 -0.01836 -0.99328 D25 2.18506 -0.00056 0.00000 -0.01589 -0.01590 2.16916 D26 -0.01906 -0.00010 0.00000 -0.00324 -0.00324 -0.02229 D27 3.12585 -0.00008 0.00000 -0.00284 -0.00284 3.12301 D28 -3.14156 -0.00005 0.00000 -0.00072 -0.00072 3.14091 D29 0.00335 -0.00003 0.00000 -0.00032 -0.00032 0.00302 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078482 0.001800 NO RMS Displacement 0.023671 0.001200 NO Predicted change in Energy=-2.158516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986890 0.223920 -0.145679 2 1 0 3.011751 1.312571 -0.149228 3 1 0 3.914480 -0.279660 -0.408308 4 6 0 1.879479 -0.452220 0.167852 5 1 0 1.898205 -1.543697 0.159636 6 6 0 0.551424 0.169389 0.519961 7 1 0 0.217037 -0.192745 1.501217 8 1 0 0.661140 1.258098 0.596999 9 6 0 -0.551362 -0.169316 -0.519753 10 1 0 -0.661043 -1.258026 -0.596832 11 1 0 -0.216988 0.192853 -1.501003 12 6 0 -1.879433 0.452216 -0.167580 13 1 0 -1.898082 1.543689 -0.158785 14 6 0 -2.986964 -0.224002 0.145372 15 1 0 -3.011915 -1.312652 0.148331 16 1 0 -3.914587 0.279514 0.408007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088941 0.000000 3 H 1.087653 1.848578 0.000000 4 C 1.334850 2.120629 2.122019 0.000000 5 H 2.098314 3.081176 2.446572 1.091668 0.000000 6 C 2.525380 2.794259 3.517594 1.508015 2.208691 7 H 3.249301 3.577760 4.162321 2.146835 2.539928 8 H 2.651454 2.466819 3.736250 2.143294 3.093812 9 C 3.579636 3.876732 4.468595 2.542012 2.889787 10 H 3.963220 4.505300 4.682750 2.772781 2.683953 11 H 3.478893 3.675026 4.299566 2.756151 3.201150 12 C 4.871724 4.966309 5.844914 3.880714 4.285007 13 H 5.060129 4.915278 6.096944 4.284893 4.903584 14 C 5.997689 6.199389 6.923841 4.871843 5.060303 15 H 6.199447 6.577604 7.025087 4.966534 4.915565 16 H 6.923874 7.025088 7.891345 5.845024 6.097075 6 7 8 9 10 6 C 0.000000 7 H 1.098098 0.000000 8 H 1.096932 1.766290 0.000000 9 C 1.553018 2.162246 2.180552 0.000000 10 H 2.180554 2.511505 3.082901 1.096932 0.000000 11 H 2.162244 3.057840 2.511467 1.098100 1.766284 12 C 2.542001 2.756093 2.772821 1.508012 2.143282 13 H 2.889546 3.200709 2.683726 2.208696 3.093825 14 C 3.579841 3.479212 3.963489 2.525379 2.651411 15 H 3.877104 3.675680 4.505706 2.794257 2.466748 16 H 4.468771 4.299820 4.683013 3.517594 3.736211 11 12 13 14 15 11 H 0.000000 12 C 2.146861 0.000000 13 H 2.540154 1.091668 0.000000 14 C 3.249167 1.334853 2.098310 0.000000 15 H 3.577494 2.120630 3.081173 1.088940 0.000000 16 H 4.162219 2.122022 2.446566 1.087653 1.848578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987352 -0.217363 -0.146068 2 1 0 -3.014369 -1.305937 -0.154442 3 1 0 -3.913996 0.289211 -0.406267 4 6 0 -1.878542 0.455187 0.170227 5 1 0 -1.895109 1.546724 0.166856 6 6 0 -0.551650 -0.170606 0.519296 7 1 0 -0.216350 0.186509 1.502079 8 1 0 -0.663505 -1.259426 0.591528 9 6 0 0.551596 0.170526 -0.519136 10 1 0 0.663417 1.259348 -0.591407 11 1 0 0.216309 -0.186624 -1.501912 12 6 0 1.878505 -0.455189 -0.170001 13 1 0 1.894994 -1.546725 -0.166052 14 6 0 2.987435 0.217441 0.145716 15 1 0 3.014541 1.306016 0.153498 16 1 0 3.914112 -0.289070 0.405920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8685214 1.3406788 1.3225558 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4154902682 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: "L:\GaussView\react_anti2(631G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002138 0.000007 0.000666 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611619113 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554125 -0.000964539 0.000250331 2 1 -0.000346443 -0.000284678 0.000039925 3 1 -0.000526786 -0.000034753 0.000313756 4 6 -0.000943632 0.001798008 0.000344432 5 1 0.000665857 -0.000003496 -0.000383452 6 6 0.001036877 -0.001732269 -0.002969687 7 1 0.000045915 0.000277119 0.000769429 8 1 -0.000188807 0.000443069 0.000372219 9 6 -0.001034358 0.001729564 0.002972929 10 1 0.000188578 -0.000443367 -0.000373770 11 1 -0.000047358 -0.000274701 -0.000768332 12 6 0.000939430 -0.001799401 -0.000343804 13 1 -0.000665457 0.000003907 0.000380219 14 6 0.000555741 0.000966219 -0.000255007 15 1 0.000346750 0.000284407 -0.000037996 16 1 0.000527819 0.000034910 -0.000311192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972929 RMS 0.000927594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979552 RMS 0.000581633 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3713D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27319 0.30860 0.31462 Eigenvalues --- 0.34859 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36370 0.36649 0.36699 0.36806 0.37722 Eigenvalues --- 0.62902 0.67123 RFO step: Lambda=-9.90653871D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00892360 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R2 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R3 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R4 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R5 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R6 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R7 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07460 R8 2.93478 -0.00153 -0.00001 -0.00547 -0.00548 2.92930 R9 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07461 R10 2.07511 0.00058 -0.00042 0.00252 0.00210 2.07720 R11 2.84973 -0.00184 0.00003 -0.00582 -0.00579 2.84394 R12 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R13 2.52251 -0.00198 -0.00063 -0.00173 -0.00237 2.52014 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 2.02931 0.00044 0.00001 0.00267 0.00269 2.03200 A2 2.12480 -0.00025 0.00003 -0.00162 -0.00159 2.12321 A3 2.12907 -0.00019 -0.00004 -0.00107 -0.00110 2.12796 A4 2.08339 -0.00077 0.00010 -0.00489 -0.00479 2.07860 A5 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A6 2.01418 0.00077 0.00003 0.00465 0.00468 2.01885 A7 1.91865 -0.00021 0.00001 -0.00111 -0.00110 1.91755 A8 1.91498 0.00003 0.00008 0.00121 0.00128 1.91626 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A11 1.88608 0.00012 0.00009 0.00118 0.00127 1.88735 A12 1.91187 -0.00009 -0.00004 0.00032 0.00027 1.91215 A13 1.91188 -0.00009 -0.00004 0.00033 0.00028 1.91216 A14 1.88608 0.00012 0.00009 0.00118 0.00127 1.88734 A15 1.95965 0.00037 -0.00029 0.00340 0.00311 1.96276 A16 1.87025 -0.00024 0.00017 -0.00541 -0.00524 1.86501 A17 1.91497 0.00003 0.00008 0.00122 0.00129 1.91626 A18 1.91869 -0.00021 0.00001 -0.00114 -0.00114 1.91755 A19 2.01419 0.00076 0.00003 0.00464 0.00467 2.01885 A20 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A21 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02931 0.00044 0.00001 0.00267 0.00268 2.03200 D1 -3.14092 -0.00001 -0.00001 0.00031 0.00029 -3.14062 D2 0.02228 -0.00008 -0.00006 -0.00309 -0.00315 0.01914 D3 -0.00294 -0.00010 0.00000 -0.00249 -0.00249 -0.00543 D4 -3.12292 -0.00017 -0.00006 -0.00589 -0.00594 -3.12886 D5 -2.16971 0.00035 -0.00028 0.02081 0.02053 -2.14918 D6 -0.11717 -0.00005 -0.00002 0.01428 0.01426 -0.10291 D7 2.01327 0.00010 -0.00021 0.01785 0.01764 2.03090 D8 0.99272 0.00030 -0.00034 0.01764 0.01730 1.01002 D9 3.04527 -0.00010 -0.00007 0.01110 0.01103 3.05630 D10 -1.10748 0.00005 -0.00027 0.01467 0.01440 -1.09308 D11 1.00934 -0.00022 0.00013 -0.00403 -0.00391 1.00543 D12 -1.02266 0.00005 -0.00011 0.00157 0.00147 -1.02120 D13 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D14 -1.10962 -0.00027 0.00023 -0.00559 -0.00535 -1.11498 D15 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D16 1.02255 -0.00005 0.00011 -0.00150 -0.00139 1.02117 D17 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D18 1.10954 0.00027 -0.00023 0.00564 0.00540 1.11494 D19 -1.00947 0.00022 -0.00013 0.00412 0.00399 -1.00547 D20 1.10694 -0.00005 0.00026 -0.01447 -0.01422 1.09272 D21 -2.01381 -0.00010 0.00021 -0.01768 -0.01747 -2.03128 D22 -3.04582 0.00011 0.00006 -0.01088 -0.01081 -3.05664 D23 0.11661 0.00005 0.00002 -0.01409 -0.01407 0.10254 D24 -0.99328 -0.00030 0.00033 -0.01742 -0.01709 -1.01037 D25 2.16916 -0.00035 0.00028 -0.02063 -0.02035 2.14881 D26 -0.02229 0.00008 0.00006 0.00315 0.00321 -0.01909 D27 3.12301 0.00017 0.00005 0.00583 0.00588 3.12889 D28 3.14091 0.00001 0.00001 -0.00028 -0.00026 3.14065 D29 0.00302 0.00010 0.00001 0.00240 0.00241 0.00544 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025980 0.001800 NO RMS Displacement 0.008924 0.001200 NO Predicted change in Energy=-5.109967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988071 0.223852 -0.142906 2 1 0 3.014428 1.312344 -0.139630 3 1 0 3.915169 -0.281802 -0.401474 4 6 0 1.878327 -0.450201 0.161421 5 1 0 1.899046 -1.541886 0.145888 6 6 0 0.554088 0.171800 0.514106 7 1 0 0.226275 -0.182274 1.501743 8 1 0 0.662899 1.261816 0.586663 9 6 0 -0.554043 -0.171790 -0.513933 10 1 0 -0.662847 -1.261805 -0.586516 11 1 0 -0.226229 0.182301 -1.501566 12 6 0 -1.878288 0.450190 -0.161241 13 1 0 -1.898933 1.541873 -0.145360 14 6 0 -2.988131 -0.223879 0.142684 15 1 0 -3.014563 -1.312367 0.139076 16 1 0 -3.915237 0.281762 0.401254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088816 0.000000 3 H 1.087224 1.849648 0.000000 4 C 1.333601 2.118471 2.119890 0.000000 5 H 2.094566 3.077698 2.439707 1.091992 0.000000 6 C 2.521636 2.789532 3.512963 1.504952 2.209348 7 H 3.239958 3.563957 4.152118 2.144184 2.546577 8 H 2.648785 2.461655 3.733153 2.142217 3.095655 9 C 3.583401 3.882878 4.471980 2.539693 2.886204 10 H 3.966505 4.510909 4.685390 2.770501 2.679208 11 H 3.489901 3.692388 4.310078 2.755856 3.194326 12 C 4.871654 4.968143 5.844457 3.876464 4.281466 13 H 5.061619 4.918723 6.098784 4.281374 4.900922 14 C 5.999751 6.202451 6.924957 4.871754 5.061784 15 H 6.202507 6.581453 7.026767 4.968320 4.918972 16 H 6.924963 7.026728 7.891593 5.844542 6.098917 6 7 8 9 10 6 C 0.000000 7 H 1.099208 0.000000 8 H 1.097834 1.764485 0.000000 9 C 1.550120 2.161471 2.178872 0.000000 10 H 2.178880 2.513314 3.082631 1.097834 0.000000 11 H 2.161467 3.059010 2.513285 1.099209 1.764481 12 C 2.539694 2.755851 2.770511 1.504951 2.142214 13 H 2.886053 3.194078 2.679043 2.209347 3.095663 14 C 3.583550 3.490155 3.966665 2.521636 2.648768 15 H 3.883126 3.692831 4.511151 2.789534 2.461627 16 H 4.472101 4.310281 4.685532 3.512962 3.733139 11 12 13 14 15 11 H 0.000000 12 C 2.144186 0.000000 13 H 2.546698 1.091993 0.000000 14 C 3.239853 1.333601 2.094565 0.000000 15 H 3.563783 2.118472 3.077697 1.088815 0.000000 16 H 4.152035 2.119889 2.439702 1.087224 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988616 -0.212971 -0.147988 2 1 0 -3.017551 -1.301109 -0.173265 3 1 0 -3.914565 0.301481 -0.392964 4 6 0 -1.877222 0.450242 0.173636 5 1 0 -1.895359 1.542004 0.186756 6 6 0 -0.554391 -0.183924 0.509544 7 1 0 -0.225550 0.143340 1.506047 8 1 0 -0.665769 -1.275208 0.553505 9 6 0 0.554352 0.183902 -0.509409 10 1 0 0.665723 1.275186 -0.553396 11 1 0 0.225511 -0.143379 -1.505909 12 6 0 1.877189 -0.450244 -0.173494 13 1 0 1.895252 -1.542012 -0.186266 14 6 0 2.988684 0.212996 0.147729 15 1 0 3.017692 1.301139 0.172674 16 1 0 3.914639 -0.301443 0.392709 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0107992 1.3408717 1.3219857 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5658594720 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: "L:\GaussView\react_anti2(631G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010716 0.000187 0.000116 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611687242 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274303 -0.000060094 0.000123033 2 1 -0.000070983 -0.000192583 -0.000052347 3 1 -0.000232830 0.000049685 0.000098150 4 6 -0.000284621 0.000296392 0.000181302 5 1 0.000113773 0.000135893 -0.000186600 6 6 0.000118055 -0.000554260 -0.000958410 7 1 0.000047759 0.000183358 0.000193918 8 1 -0.000019548 -0.000015842 0.000096614 9 6 -0.000117288 0.000553326 0.000958551 10 1 0.000019508 0.000015962 -0.000097003 11 1 -0.000047756 -0.000182538 -0.000193364 12 6 0.000283597 -0.000296347 -0.000181367 13 1 -0.000113885 -0.000136099 0.000184912 14 6 -0.000273602 0.000060355 -0.000121049 15 1 0.000070811 0.000192527 0.000051910 16 1 0.000232706 -0.000049734 -0.000098250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958551 RMS 0.000273447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408456 RMS 0.000141643 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-05 DEPred=-5.11D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 5.6699D-01 1.8020D-01 Trust test= 1.33D+00 RLast= 6.01D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04059 0.04990 0.05405 0.09175 0.09292 Eigenvalues --- 0.12814 0.12881 0.15563 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21282 0.21947 Eigenvalues --- 0.22000 0.22034 0.27163 0.31462 0.31873 Eigenvalues --- 0.35056 0.35330 0.35425 0.35481 0.36368 Eigenvalues --- 0.36433 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62902 0.68154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72012635D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50914 -0.50914 Iteration 1 RMS(Cart)= 0.01148581 RMS(Int)= 0.00004683 Iteration 2 RMS(Cart)= 0.00006614 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R3 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R4 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R5 2.84395 -0.00031 -0.00295 0.00056 -0.00238 2.84156 R6 2.07720 0.00010 0.00107 -0.00004 0.00102 2.07823 R7 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07508 R8 2.92930 -0.00041 -0.00279 -0.00029 -0.00308 2.92622 R9 2.07461 -0.00001 0.00087 -0.00039 0.00047 2.07508 R10 2.07720 0.00010 0.00107 -0.00004 0.00102 2.07823 R11 2.84394 -0.00031 -0.00295 0.00057 -0.00238 2.84156 R12 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00024 -0.00041 -0.00041 -0.00082 2.05374 A1 2.03200 0.00008 0.00137 -0.00017 0.00119 2.03319 A2 2.12321 -0.00002 -0.00081 0.00038 -0.00044 2.12278 A3 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A4 2.07860 -0.00024 -0.00244 -0.00044 -0.00288 2.07572 A5 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A6 2.01885 0.00009 0.00238 -0.00064 0.00174 2.02059 A7 1.91755 -0.00010 -0.00056 -0.00010 -0.00067 1.91688 A8 1.91626 -0.00012 0.00065 -0.00107 -0.00042 1.91584 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A11 1.88735 -0.00004 0.00065 -0.00018 0.00047 1.88782 A12 1.91215 -0.00003 0.00014 0.00041 0.00054 1.91269 A13 1.91216 -0.00003 0.00014 0.00040 0.00054 1.91270 A14 1.88734 -0.00004 0.00064 -0.00017 0.00047 1.88781 A15 1.96276 0.00033 0.00158 0.00213 0.00370 1.96646 A16 1.86501 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A17 1.91626 -0.00012 0.00066 -0.00107 -0.00042 1.91584 A18 1.91755 -0.00010 -0.00058 -0.00009 -0.00068 1.91688 A19 2.01885 0.00009 0.00238 -0.00064 0.00173 2.02059 A20 2.18560 0.00015 0.00009 0.00108 0.00117 2.18677 A21 2.07860 -0.00024 -0.00244 -0.00044 -0.00287 2.07572 A22 2.12321 -0.00002 -0.00081 0.00037 -0.00044 2.12278 A23 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A24 2.03200 0.00008 0.00137 -0.00017 0.00119 2.03319 D1 -3.14062 -0.00005 0.00015 -0.00210 -0.00196 3.14061 D2 0.01914 -0.00007 -0.00160 -0.00239 -0.00399 0.01515 D3 -0.00543 -0.00002 -0.00127 0.00034 -0.00094 -0.00637 D4 -3.12886 -0.00004 -0.00302 0.00005 -0.00297 -3.13183 D5 -2.14918 0.00019 0.01045 0.01386 0.02431 -2.12487 D6 -0.10291 -0.00002 0.00726 0.01152 0.01879 -0.08412 D7 2.03090 0.00009 0.00898 0.01274 0.02172 2.05263 D8 1.01002 0.00017 0.00881 0.01358 0.02238 1.03240 D9 3.05630 -0.00003 0.00561 0.01124 0.01685 3.07315 D10 -1.09308 0.00007 0.00733 0.01246 0.01979 -1.07328 D11 1.00543 -0.00006 -0.00199 -0.00038 -0.00238 1.00306 D12 -1.02120 0.00006 0.00075 0.00110 0.00185 -1.01934 D13 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D14 -1.11498 -0.00011 -0.00273 -0.00150 -0.00423 -1.11920 D15 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D16 1.02117 -0.00006 -0.00071 -0.00113 -0.00184 1.01933 D17 3.14157 0.00000 0.00001 -0.00001 0.00001 3.14158 D18 1.11494 0.00011 0.00275 0.00148 0.00424 1.11918 D19 -1.00547 0.00006 0.00203 0.00036 0.00240 -1.00308 D20 1.09272 -0.00007 -0.00724 -0.01233 -0.01956 1.07316 D21 -2.03128 -0.00009 -0.00890 -0.01261 -0.02151 -2.05279 D22 -3.05664 0.00003 -0.00550 -0.01113 -0.01663 -3.07326 D23 0.10254 0.00002 -0.00716 -0.01140 -0.01857 0.08397 D24 -1.01037 -0.00017 -0.00870 -0.01346 -0.02215 -1.03252 D25 2.14881 -0.00019 -0.01036 -0.01373 -0.02410 2.12471 D26 -0.01909 0.00007 0.00163 0.00235 0.00398 -0.01511 D27 3.12889 0.00004 0.00299 -0.00002 0.00297 3.13186 D28 3.14065 0.00005 -0.00013 0.00207 0.00194 -3.14060 D29 0.00544 0.00002 0.00123 -0.00031 0.00093 0.00636 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031788 0.001800 NO RMS Displacement 0.011478 0.001200 NO Predicted change in Energy=-1.668262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993951 0.224437 -0.138410 2 1 0 3.023992 1.312505 -0.127499 3 1 0 3.919701 -0.283561 -0.395388 4 6 0 1.879924 -0.447257 0.154475 5 1 0 1.899094 -1.538715 0.129066 6 6 0 0.557577 0.175348 0.507816 7 1 0 0.236788 -0.169066 1.501760 8 1 0 0.666249 1.266085 0.573181 9 6 0 -0.557553 -0.175351 -0.507718 10 1 0 -0.666220 -1.266088 -0.573098 11 1 0 -0.236764 0.169075 -1.501659 12 6 0 -1.879905 0.447244 -0.154381 13 1 0 -1.899047 1.538700 -0.128854 14 6 0 -2.993977 -0.224452 0.138331 15 1 0 -3.024047 -1.312517 0.127300 16 1 0 -3.919733 0.283545 0.395288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088537 0.000000 3 H 1.086790 1.849726 0.000000 4 C 1.333421 2.117820 2.118924 0.000000 5 H 2.092597 3.075821 2.435840 1.091923 0.000000 6 C 2.521098 2.789256 3.511446 1.503691 2.209329 7 H 3.232175 3.552188 4.144410 2.143003 2.554112 8 H 2.647563 2.460093 3.731552 2.140995 3.095812 9 C 3.592965 3.896889 4.479970 2.540418 2.880863 10 H 3.975861 4.523866 4.693358 2.771767 2.673612 11 H 3.506997 3.718639 4.324918 2.757355 3.183976 12 C 4.878973 4.979719 5.850435 3.877091 4.278459 13 H 5.066440 4.928232 6.103237 4.278425 4.895190 14 C 6.011104 6.216819 6.934500 4.879017 5.066510 15 H 6.216843 6.598063 7.039005 4.979793 4.928335 16 H 6.934505 7.038990 7.899589 5.850477 6.103299 6 7 8 9 10 6 C 0.000000 7 H 1.099750 0.000000 8 H 1.098084 1.762485 0.000000 9 C 1.548488 2.160791 2.178020 0.000000 10 H 2.178025 2.514740 3.082423 1.098084 0.000000 11 H 2.160789 3.059267 2.514721 1.099751 1.762484 12 C 2.540424 2.757359 2.771777 1.503691 2.140995 13 H 2.880812 3.183890 2.673558 2.209325 3.095812 14 C 3.593034 3.507113 3.975934 2.521101 2.647563 15 H 3.896995 3.718826 4.523968 2.789263 2.460093 16 H 4.480031 4.325021 4.693428 3.511448 3.731552 11 12 13 14 15 11 H 0.000000 12 C 2.143000 0.000000 13 H 2.554144 1.091923 0.000000 14 C 3.232129 1.333421 2.092598 0.000000 15 H 3.552122 2.117820 3.075822 1.088537 0.000000 16 H 4.144367 2.118923 2.435839 1.086790 1.849726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994646 -0.207407 -0.149477 2 1 0 -3.028159 -1.294473 -0.195047 3 1 0 -3.918763 0.316193 -0.379615 4 6 0 -1.878488 0.444625 0.177722 5 1 0 -1.894175 1.535987 0.208997 6 6 0 -0.558146 -0.199693 0.498091 7 1 0 -0.236286 0.091646 1.508526 8 1 0 -0.670300 -1.292000 0.506772 9 6 0 0.558126 0.199683 -0.498027 10 1 0 0.670276 1.291991 -0.506724 11 1 0 0.236267 -0.091668 -1.508460 12 6 0 1.878475 -0.444624 -0.177661 13 1 0 1.894132 -1.535991 -0.208818 14 6 0 2.994677 0.207418 0.149364 15 1 0 3.028220 1.294488 0.194815 16 1 0 3.918800 -0.316180 0.379482 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1765950 1.3373621 1.3176430 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5454368352 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: "L:\GaussView\react_anti2(631G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012673 0.000202 0.000242 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611707214 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032280 0.000151059 0.000067309 2 1 0.000048329 -0.000003301 -0.000032007 3 1 0.000036817 -0.000000598 0.000017127 4 6 0.000191814 -0.000248803 -0.000145649 5 1 -0.000113642 0.000030356 -0.000018689 6 6 -0.000323073 0.000222316 0.000251938 7 1 0.000066591 -0.000000744 -0.000047220 8 1 0.000021583 -0.000067160 -0.000078207 9 6 0.000322688 -0.000222722 -0.000251980 10 1 -0.000021454 0.000067105 0.000078275 11 1 -0.000066505 0.000000750 0.000047647 12 6 -0.000191301 0.000249791 0.000144142 13 1 0.000113281 -0.000030543 0.000018684 14 6 -0.000032275 -0.000151331 -0.000066099 15 1 -0.000048371 0.000003270 0.000031667 16 1 -0.000036764 0.000000555 -0.000016936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323073 RMS 0.000129481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227991 RMS 0.000063392 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-05 DEPred=-1.67D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6699D-01 2.1966D-01 Trust test= 1.20D+00 RLast= 7.32D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00325 0.00648 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04031 0.05393 0.05419 0.09192 0.09334 Eigenvalues --- 0.12841 0.12909 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16873 0.21792 0.21943 Eigenvalues --- 0.22000 0.22038 0.27194 0.31462 0.33652 Eigenvalues --- 0.35277 0.35330 0.35425 0.35795 0.36368 Eigenvalues --- 0.36523 0.36649 0.36754 0.36806 0.37468 Eigenvalues --- 0.62902 0.69586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.82091699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35519 -0.47830 0.12311 Iteration 1 RMS(Cart)= 0.00591897 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R2 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R3 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R4 2.06343 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R5 2.84156 0.00023 -0.00013 0.00036 0.00023 2.84179 R6 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R7 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R8 2.92622 0.00000 -0.00042 -0.00034 -0.00076 2.92546 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R11 2.84156 0.00023 -0.00013 0.00036 0.00023 2.84179 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A2 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A3 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07594 A5 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A6 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02029 A7 1.91688 -0.00001 -0.00010 -0.00045 -0.00056 1.91633 A8 1.91584 -0.00001 -0.00031 0.00010 -0.00020 1.91564 A9 1.96645 -0.00004 0.00093 -0.00076 0.00017 1.96662 A10 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A11 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A12 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A13 1.91270 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88781 0.00003 0.00001 0.00040 0.00041 1.88822 A15 1.96646 -0.00004 0.00093 -0.00076 0.00017 1.96663 A16 1.86100 0.00002 -0.00078 0.00067 -0.00011 1.86089 A17 1.91584 -0.00001 -0.00031 0.00011 -0.00020 1.91564 A18 1.91688 -0.00001 -0.00010 -0.00046 -0.00056 1.91632 A19 2.02059 -0.00011 0.00004 -0.00034 -0.00030 2.02028 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07595 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 D1 3.14061 0.00000 -0.00073 0.00084 0.00011 3.14072 D2 0.01515 -0.00003 -0.00103 -0.00113 -0.00216 0.01299 D3 -0.00637 -0.00001 -0.00003 -0.00032 -0.00035 -0.00672 D4 -3.13183 -0.00003 -0.00032 -0.00230 -0.00262 -3.13445 D5 -2.12487 0.00004 0.00611 0.00584 0.01195 -2.11292 D6 -0.08412 0.00005 0.00492 0.00646 0.01137 -0.07275 D7 2.05263 0.00005 0.00554 0.00616 0.01171 2.06434 D8 1.03240 0.00002 0.00582 0.00392 0.00974 1.04214 D9 3.07315 0.00003 0.00463 0.00453 0.00916 3.08231 D10 -1.07328 0.00002 0.00526 0.00424 0.00950 -1.06379 D11 1.00306 0.00002 -0.00036 0.00031 -0.00005 1.00301 D12 -1.01934 -0.00003 0.00048 -0.00077 -0.00030 -1.01964 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.11920 0.00005 -0.00084 0.00110 0.00026 -1.11895 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 1.01933 0.00003 -0.00048 0.00080 0.00032 1.01964 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 1.11918 -0.00005 0.00084 -0.00108 -0.00024 1.11894 D19 -1.00308 -0.00002 0.00036 -0.00029 0.00007 -1.00301 D20 1.07316 -0.00002 -0.00520 -0.00421 -0.00941 1.06375 D21 -2.05279 -0.00005 -0.00549 -0.00610 -0.01159 -2.06438 D22 -3.07326 -0.00003 -0.00457 -0.00451 -0.00908 -3.08235 D23 0.08397 -0.00005 -0.00486 -0.00640 -0.01126 0.07271 D24 -1.03252 -0.00002 -0.00576 -0.00389 -0.00966 -1.04218 D25 2.12471 -0.00004 -0.00605 -0.00578 -0.01184 2.11288 D26 -0.01511 0.00003 0.00102 0.00111 0.00214 -0.01297 D27 3.13186 0.00003 0.00033 0.00226 0.00259 3.13445 D28 -3.14060 0.00000 0.00072 -0.00082 -0.00010 -3.14071 D29 0.00636 0.00001 0.00003 0.00032 0.00035 0.00672 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015763 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-2.350630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996856 0.224900 -0.136434 2 1 0 3.029327 1.312819 -0.121022 3 1 0 3.922321 -0.284117 -0.392383 4 6 0 1.880637 -0.445886 0.150442 5 1 0 1.897583 -1.537251 0.120725 6 6 0 0.558964 0.177670 0.505136 7 1 0 0.241970 -0.162760 1.501708 8 1 0 0.667603 1.268664 0.565754 9 6 0 -0.558954 -0.177683 -0.505086 10 1 0 -0.667593 -1.268676 -0.565707 11 1 0 -0.241959 0.162749 -1.501658 12 6 0 -1.880628 0.445876 -0.150402 13 1 0 -1.897561 1.537240 -0.120652 14 6 0 -2.996862 -0.224905 0.136426 15 1 0 -3.029345 -1.312824 0.120989 16 1 0 -3.922326 0.284117 0.392371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849671 0.000000 4 C 1.333490 2.118072 2.118798 0.000000 5 H 2.092775 3.076067 2.435814 1.091901 0.000000 6 C 2.521341 2.789862 3.511547 1.503812 2.209214 7 H 3.228496 3.546822 4.140929 2.142734 2.556832 8 H 2.647249 2.459950 3.731266 2.140938 3.095813 9 C 3.597465 3.904467 4.483955 2.540325 2.876567 10 H 3.980355 4.530903 4.697522 2.771882 2.668979 11 H 3.515340 3.732309 4.332598 2.757768 3.178012 12 C 4.882507 4.985992 5.853688 3.877223 4.275649 13 H 5.067326 4.931997 6.104278 4.275635 4.890181 14 C 6.016762 6.224615 6.939614 4.882522 5.067355 15 H 6.224625 6.607577 7.046094 4.986017 4.932036 16 H 6.939612 7.046083 7.904253 5.853701 6.104303 6 7 8 9 10 6 C 0.000000 7 H 1.099788 0.000000 8 H 1.098063 1.762427 0.000000 9 C 1.548084 2.160770 2.177856 0.000000 10 H 2.177858 2.514868 3.082376 1.098064 0.000000 11 H 2.160769 3.059469 2.514864 1.099788 1.762426 12 C 2.540329 2.757776 2.771884 1.503812 2.140939 13 H 2.876552 3.177994 2.668960 2.209212 3.095813 14 C 3.597487 3.515379 3.980373 2.521342 2.647252 15 H 3.904497 3.732363 4.530928 2.789865 2.459954 16 H 4.483972 4.332631 4.697536 3.511547 3.731269 11 12 13 14 15 11 H 0.000000 12 C 2.142730 0.000000 13 H 2.556839 1.091901 0.000000 14 C 3.228481 1.333490 2.092775 0.000000 15 H 3.546804 2.118072 3.076067 1.088513 0.000000 16 H 4.140916 2.118797 2.435813 1.086782 1.849671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997658 -0.204565 -0.150111 2 1 0 -3.034139 -1.291071 -0.205186 3 1 0 -3.921232 0.323364 -0.372364 4 6 0 -1.878983 0.442120 0.179378 5 1 0 -1.891906 1.533173 0.220412 6 6 0 -0.559629 -0.207959 0.492669 7 1 0 -0.241416 0.066042 1.509133 8 1 0 -0.672291 -1.300181 0.482522 9 6 0 0.559623 0.207961 -0.492647 10 1 0 0.672285 1.300183 -0.482502 11 1 0 0.241409 -0.066041 -1.509109 12 6 0 1.878979 -0.442120 -0.179365 13 1 0 1.891888 -1.533175 -0.220366 14 6 0 2.997668 0.204563 0.150076 15 1 0 3.034161 1.291070 0.205126 16 1 0 3.921242 -0.323369 0.372325 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2483186 1.3356789 1.3154886 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5129665240 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: "L:\GaussView\react_anti2(631G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006352 0.000076 0.000148 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710848 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029019 0.000044437 0.000062068 2 1 0.000023940 0.000003409 -0.000021088 3 1 0.000040761 0.000005750 -0.000026049 4 6 0.000221360 -0.000125836 -0.000048941 5 1 -0.000079678 0.000014813 -0.000009974 6 6 -0.000175877 0.000179781 0.000213884 7 1 0.000032945 -0.000017449 -0.000051987 8 1 0.000015052 -0.000050747 -0.000054377 9 6 0.000175419 -0.000179743 -0.000214473 10 1 -0.000015071 0.000050815 0.000054443 11 1 -0.000032656 0.000017324 0.000052047 12 6 -0.000220683 0.000126217 0.000049251 13 1 0.000079463 -0.000014938 0.000009737 14 6 0.000028903 -0.000044684 -0.000061114 15 1 -0.000024002 -0.000003379 0.000020736 16 1 -0.000040858 -0.000005770 0.000025836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221360 RMS 0.000091900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190227 RMS 0.000044946 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.63D-06 DEPred=-2.35D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.6699D-01 1.1105D-01 Trust test= 1.55D+00 RLast= 3.70D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01750 Eigenvalues --- 0.03141 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04028 0.05314 0.05392 0.09197 0.09338 Eigenvalues --- 0.12843 0.12905 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16135 0.21756 0.21943 Eigenvalues --- 0.22000 0.22061 0.27527 0.31462 0.32399 Eigenvalues --- 0.35099 0.35330 0.35425 0.35448 0.36368 Eigenvalues --- 0.36416 0.36649 0.36706 0.36806 0.37779 Eigenvalues --- 0.62902 0.68526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.06676845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48374 -0.43250 -0.15715 0.10591 Iteration 1 RMS(Cart)= 0.00289091 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R6 2.07830 -0.00005 -0.00013 -0.00001 -0.00014 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R8 2.92546 0.00009 0.00005 0.00009 0.00014 2.92560 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00017 2.07487 R10 2.07830 -0.00005 -0.00014 -0.00001 -0.00014 2.07815 R11 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A2 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07594 0.00008 0.00047 0.00013 0.00059 2.07654 A5 2.18688 0.00000 0.00010 -0.00009 0.00001 2.18688 A6 2.02029 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A7 1.91633 -0.00001 -0.00019 -0.00023 -0.00042 1.91591 A8 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A9 1.96662 -0.00001 -0.00005 -0.00010 -0.00015 1.96647 A10 1.86089 0.00002 0.00030 0.00024 0.00053 1.86143 A11 1.88823 0.00000 0.00009 0.00007 0.00016 1.88838 A12 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A15 1.96663 -0.00001 -0.00006 -0.00010 -0.00015 1.96647 A16 1.86089 0.00002 0.00030 0.00024 0.00054 1.86143 A17 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A18 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91591 A19 2.02028 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00009 -0.00009 0.00000 2.18688 A21 2.07595 0.00008 0.00047 0.00013 0.00059 2.07654 A22 2.12314 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14072 -0.00002 -0.00008 -0.00073 -0.00081 3.13991 D2 0.01299 -0.00001 -0.00092 0.00018 -0.00074 0.01225 D3 -0.00672 0.00001 0.00005 0.00006 0.00011 -0.00661 D4 -3.13445 0.00002 -0.00079 0.00098 0.00019 -3.13426 D5 -2.11292 0.00000 0.00485 0.00034 0.00519 -2.10772 D6 -0.07275 0.00002 0.00495 0.00054 0.00549 -0.06726 D7 2.06434 0.00001 0.00491 0.00048 0.00538 2.06972 D8 1.04214 0.00001 0.00403 0.00123 0.00526 1.04740 D9 3.08231 0.00003 0.00413 0.00142 0.00555 3.08787 D10 -1.06379 0.00002 0.00408 0.00136 0.00545 -1.05834 D11 1.00301 0.00002 0.00027 0.00000 0.00027 1.00328 D12 -1.01964 -0.00002 -0.00020 -0.00031 -0.00051 -1.02015 D13 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D14 -1.11895 0.00003 0.00048 0.00030 0.00078 -1.11816 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01964 0.00002 0.00021 0.00030 0.00051 1.02015 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11894 -0.00003 -0.00047 -0.00031 -0.00078 1.11816 D19 -1.00301 -0.00002 -0.00027 -0.00001 -0.00027 -1.00328 D20 1.06375 -0.00002 -0.00405 -0.00135 -0.00540 1.05835 D21 -2.06438 -0.00001 -0.00486 -0.00048 -0.00534 -2.06972 D22 -3.08235 -0.00003 -0.00410 -0.00141 -0.00551 -3.08786 D23 0.07271 -0.00002 -0.00491 -0.00054 -0.00545 0.06726 D24 -1.04218 -0.00001 -0.00400 -0.00121 -0.00521 -1.04739 D25 2.11288 0.00000 -0.00481 -0.00034 -0.00515 2.10773 D26 -0.01297 0.00001 0.00090 -0.00018 0.00072 -0.01225 D27 3.13445 -0.00002 0.00078 -0.00097 -0.00018 3.13427 D28 -3.14071 0.00002 0.00008 0.00072 0.00080 -3.13991 D29 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007677 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-6.999256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998423 0.225096 -0.135159 2 1 0 3.032069 1.312942 -0.117713 3 1 0 3.923626 -0.284230 -0.391695 4 6 0 1.881214 -0.445229 0.148991 5 1 0 1.896390 -1.536513 0.116663 6 6 0 0.559525 0.178992 0.504090 7 1 0 0.244199 -0.159666 1.501711 8 1 0 0.668168 1.270040 0.561976 9 6 0 -0.559522 -0.178999 -0.504065 10 1 0 -0.668164 -1.270047 -0.561951 11 1 0 -0.244196 0.159659 -1.501686 12 6 0 -1.881211 0.445221 -0.148966 13 1 0 -1.896389 1.536505 -0.116644 14 6 0 -2.998418 -0.225105 0.135188 15 1 0 -3.032062 -1.312951 0.117746 16 1 0 -3.923622 0.284220 0.391722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849567 0.000000 4 C 1.333504 2.118198 2.118893 0.000000 5 H 2.093121 3.076377 2.436457 1.091868 0.000000 6 C 2.521703 2.790332 3.512004 1.504197 2.209132 7 H 3.226938 3.544478 4.139889 2.142712 2.558086 8 H 2.647261 2.460049 3.731387 2.141071 3.095735 9 C 3.599771 3.908283 4.485790 2.540581 2.873961 10 H 3.982645 4.534413 4.699506 2.772200 2.666169 11 H 3.519411 3.738897 4.335880 2.758259 3.174612 12 C 4.884616 4.989412 5.855522 3.877824 4.274119 13 H 5.067477 4.933526 6.104368 4.274122 4.887029 14 C 6.019790 6.228669 6.942319 4.884614 5.067473 15 H 6.228668 6.612446 7.049779 4.989409 4.933521 16 H 6.942319 7.049782 7.906717 5.855522 6.104365 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097971 1.762643 0.000000 9 C 1.548160 2.160898 2.177930 0.000000 10 H 2.177930 2.514767 3.082376 1.097971 0.000000 11 H 2.160898 3.059557 2.514768 1.099712 1.762643 12 C 2.540581 2.758258 2.772201 1.504197 2.141071 13 H 2.873964 3.174616 2.666174 2.209132 3.095735 14 C 3.599770 3.519408 3.982645 2.521703 2.647261 15 H 3.908281 3.738892 4.534412 2.790332 2.460050 16 H 4.485790 4.335879 4.699507 3.512004 3.731387 11 12 13 14 15 11 H 0.000000 12 C 2.142712 0.000000 13 H 2.558084 1.091868 0.000000 14 C 3.226940 1.333504 2.093121 0.000000 15 H 3.544480 2.118198 3.076377 1.088506 0.000000 16 H 4.139889 2.118893 2.436457 1.086841 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999267 -0.203141 -0.150330 2 1 0 -3.037197 -1.289343 -0.210108 3 1 0 -3.922427 0.326740 -0.369936 4 6 0 -1.879463 0.440932 0.180488 5 1 0 -1.890340 1.531811 0.225673 6 6 0 -0.560285 -0.212107 0.490194 7 1 0 -0.243750 0.053671 1.509280 8 1 0 -0.673229 -1.304077 0.470540 9 6 0 0.560285 0.212106 -0.490196 10 1 0 0.673229 1.304076 -0.470541 11 1 0 0.243751 -0.053672 -1.509282 12 6 0 1.879464 -0.440932 -0.180489 13 1 0 1.890343 -1.531810 -0.225680 14 6 0 2.999266 0.203142 0.150333 15 1 0 3.037195 1.289343 0.210114 16 1 0 3.922427 -0.326738 0.369937 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777589 1.3346981 1.3142986 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4833818170 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: "L:\GaussView\react_anti2(631G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003098 0.000032 0.000075 Ang= -0.36 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013910 -0.000014655 -0.000008568 2 1 0.000002775 0.000004384 0.000005492 3 1 0.000008359 0.000006278 0.000004578 4 6 0.000018772 0.000006635 -0.000029437 5 1 -0.000008053 -0.000003093 0.000009790 6 6 -0.000012166 0.000012298 0.000033301 7 1 -0.000006848 -0.000000428 -0.000002429 8 1 0.000001923 -0.000005249 -0.000005560 9 6 0.000012213 -0.000012370 -0.000033199 10 1 -0.000001928 0.000005237 0.000005551 11 1 0.000006801 0.000000437 0.000002458 12 6 -0.000018803 -0.000006550 0.000029220 13 1 0.000008059 0.000003084 -0.000009673 14 6 0.000013884 0.000014658 0.000008363 15 1 -0.000002749 -0.000004389 -0.000005411 16 1 -0.000008329 -0.000006277 -0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033301 RMS 0.000012269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014749 RMS 0.000006109 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.17D-07 DEPred=-7.00D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03140 0.03198 0.03198 0.03342 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09219 0.09336 Eigenvalues --- 0.12841 0.12930 0.14604 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21603 0.21944 Eigenvalues --- 0.22000 0.22049 0.27263 0.30162 0.31462 Eigenvalues --- 0.35055 0.35330 0.35416 0.35425 0.36368 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37854 Eigenvalues --- 0.62902 0.68116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.83783596D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89988 0.20133 -0.13222 0.02721 0.00380 Iteration 1 RMS(Cart)= 0.00007403 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R7 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R8 2.92560 0.00000 0.00002 0.00000 0.00003 2.92563 R9 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R11 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 A2 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A7 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.88838 0.00000 0.00001 -0.00002 -0.00001 1.88837 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88838 0.00000 0.00001 -0.00002 -0.00001 1.88837 A15 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A18 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A19 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 3.13991 0.00001 0.00015 0.00010 0.00025 3.14016 D2 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13426 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D5 -2.10772 0.00000 -0.00014 0.00006 -0.00008 -2.10780 D6 -0.06726 0.00001 -0.00004 0.00008 0.00005 -0.06721 D7 2.06972 0.00000 -0.00010 0.00004 -0.00005 2.06967 D8 1.04740 -0.00001 -0.00030 0.00002 -0.00028 1.04712 D9 3.08787 0.00000 -0.00019 0.00004 -0.00015 3.08771 D10 -1.05834 0.00000 -0.00025 0.00000 -0.00026 -1.05860 D11 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D12 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11816 0.00000 0.00010 -0.00002 0.00008 -1.11809 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D19 -1.00328 -0.00001 -0.00005 -0.00005 -0.00011 -1.00339 D20 1.05835 0.00000 0.00025 0.00000 0.00025 1.05860 D21 -2.06972 0.00000 0.00009 -0.00004 0.00005 -2.06966 D22 -3.08786 0.00000 0.00019 -0.00004 0.00015 -3.08771 D23 0.06726 -0.00001 0.00003 -0.00008 -0.00005 0.06721 D24 -1.04739 0.00001 0.00030 -0.00002 0.00028 -1.04712 D25 2.10773 0.00000 0.00014 -0.00007 0.00008 2.10780 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D27 3.13427 0.00001 0.00017 0.00004 0.00021 3.13447 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.457820D-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) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4755 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8654 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9769 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2992 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7196 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7737 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7473 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6518 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1963 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1963 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6518 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7473 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7737 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7195 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7018 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3785 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5801 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7636 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8535 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5863 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0116 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9217 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6385 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4836 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4503 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0661 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4502 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0661 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6389 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.586 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9213 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8537 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0112 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7638 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7018 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5803 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9036 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998423 0.225096 -0.135159 2 1 0 3.032069 1.312942 -0.117713 3 1 0 3.923626 -0.284230 -0.391695 4 6 0 1.881214 -0.445229 0.148991 5 1 0 1.896390 -1.536513 0.116663 6 6 0 0.559525 0.178992 0.504090 7 1 0 0.244199 -0.159666 1.501711 8 1 0 0.668168 1.270040 0.561976 9 6 0 -0.559522 -0.178999 -0.504065 10 1 0 -0.668164 -1.270047 -0.561951 11 1 0 -0.244196 0.159659 -1.501686 12 6 0 -1.881211 0.445221 -0.148966 13 1 0 -1.896389 1.536505 -0.116644 14 6 0 -2.998418 -0.225105 0.135188 15 1 0 -3.032062 -1.312951 0.117746 16 1 0 -3.923622 0.284220 0.391722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849567 0.000000 4 C 1.333504 2.118198 2.118893 0.000000 5 H 2.093121 3.076377 2.436457 1.091868 0.000000 6 C 2.521703 2.790332 3.512004 1.504197 2.209132 7 H 3.226938 3.544478 4.139889 2.142712 2.558086 8 H 2.647261 2.460049 3.731387 2.141071 3.095735 9 C 3.599771 3.908283 4.485790 2.540581 2.873961 10 H 3.982645 4.534413 4.699506 2.772200 2.666169 11 H 3.519411 3.738897 4.335880 2.758259 3.174612 12 C 4.884616 4.989412 5.855522 3.877824 4.274119 13 H 5.067477 4.933526 6.104368 4.274122 4.887029 14 C 6.019790 6.228669 6.942319 4.884614 5.067473 15 H 6.228668 6.612446 7.049779 4.989409 4.933521 16 H 6.942319 7.049782 7.906717 5.855522 6.104365 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097971 1.762643 0.000000 9 C 1.548160 2.160898 2.177930 0.000000 10 H 2.177930 2.514767 3.082376 1.097971 0.000000 11 H 2.160898 3.059557 2.514768 1.099712 1.762643 12 C 2.540581 2.758258 2.772201 1.504197 2.141071 13 H 2.873964 3.174616 2.666174 2.209132 3.095735 14 C 3.599770 3.519408 3.982645 2.521703 2.647261 15 H 3.908281 3.738892 4.534412 2.790332 2.460050 16 H 4.485790 4.335879 4.699507 3.512004 3.731387 11 12 13 14 15 11 H 0.000000 12 C 2.142712 0.000000 13 H 2.558084 1.091868 0.000000 14 C 3.226940 1.333504 2.093121 0.000000 15 H 3.544480 2.118198 3.076377 1.088506 0.000000 16 H 4.139889 2.118893 2.436457 1.086841 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999267 -0.203141 -0.150330 2 1 0 -3.037197 -1.289343 -0.210108 3 1 0 -3.922427 0.326740 -0.369936 4 6 0 -1.879463 0.440932 0.180488 5 1 0 -1.890340 1.531811 0.225673 6 6 0 -0.560285 -0.212107 0.490194 7 1 0 -0.243750 0.053671 1.509280 8 1 0 -0.673229 -1.304077 0.470540 9 6 0 0.560285 0.212106 -0.490196 10 1 0 0.673229 1.304076 -0.470541 11 1 0 0.243751 -0.053672 -1.509282 12 6 0 1.879464 -0.440932 -0.180489 13 1 0 1.890343 -1.531810 -0.225680 14 6 0 2.999266 0.203142 0.150333 15 1 0 3.037195 1.289343 0.210114 16 1 0 3.922427 -0.326738 0.369937 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777589 1.3346981 1.3142986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60922 1.62168 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78459 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007049 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770345 0.367102 0.388349 5 H -0.047491 0.006120 -0.008205 0.367102 0.610168 -0.056902 6 C -0.032352 -0.012404 0.004904 0.388349 -0.056902 5.054555 7 H 0.000818 0.000154 -0.000207 -0.032398 -0.001956 0.363114 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001593 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 11 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 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 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.000082 0.001650 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032398 -0.037931 -0.041027 -0.002063 0.000499 0.003959 5 H -0.001956 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363114 0.367800 0.351914 -0.038444 -0.043985 -0.041027 7 H 0.596248 -0.035501 -0.043985 -0.004589 0.006297 0.000499 8 H -0.035501 0.597681 -0.038444 0.005349 -0.004589 -0.002063 9 C -0.043985 -0.038444 5.054555 0.367800 0.363114 0.388349 10 H -0.004589 0.005349 0.367800 0.597681 -0.035501 -0.037931 11 H 0.006297 -0.004589 0.363114 -0.035501 0.596248 -0.032398 12 C 0.000499 -0.002063 0.388349 -0.037931 -0.032398 4.770345 13 H -0.000168 0.004042 -0.056902 0.005400 -0.001956 0.367102 14 C 0.001650 0.000082 -0.032352 -0.006769 0.000818 0.685003 15 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035268 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024693 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 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007048 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 H 0.134211 3 H 0.138251 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.150010 8 H 0.137778 9 C -0.301911 10 H 0.137778 11 H 0.150010 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014122 9 C -0.014123 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5835 YYYY= -100.4454 ZZZZ= -83.7554 XXXY= -8.2899 XXXZ= 27.2987 YYYX= 1.2009 YYYZ= 0.9521 ZZZX= -0.3431 ZZZY= 0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4064 XXYZ= 0.2066 YYXZ= 0.4440 ZZXY= -0.0971 N-N= 2.114833818170D+02 E-N=-9.649333148662D+02 KE= 2.322230554145D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C6H10|STM13|12-Oct -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||react_anti2(631G*)||0,1|C,2.9984228784,0.2250958609,-0.1351586113|H ,3.0320688896,1.3129420573,-0.1177129444|H,3.9236256674,-0.2842301101, -0.3916946176|C,1.8812140828,-0.4452289487,0.1489907702|H,1.8963904056 ,-1.5365131265,0.1166626355|C,0.5595254246,0.1789915443,0.504090016|H, 0.244199324,-0.159665916,1.5017107983|H,0.668168492,1.2700401189,0.561 976285|C,-0.5595216179,-0.1789986795,-0.5040652977|H,-0.668163898,-1.2 700473396,-0.5619513909|H,-0.2441958254,0.1596588941,-1.5016861705|C,- 1.8812106824,0.4452206037,-0.1489655157|H,-1.8963893849,1.5365049439,- 0.1166436741|C,-2.9984177989,-0.2251050993,0.1351884238|H,-3.032062183 3,-1.3129513988,0.1177460221|H,-3.9236216934,0.2842202553,0.3917216612 ||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.485e-009|R MSF=1.227e-005|Dipole=-0.0000007,0.0000002,-0.0000015|Quadrupole=-0.10 57173,1.8402324,-1.7345152,-0.0637382,-0.8544038,-0.0772051|PG=C01 [X( C6H10)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 16:56:58 2015.