Entering Link 1 = C:\G09W\l1.exe PID= 536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\HXDN ANTI2 6-31g.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- hxdn anti2 6-31g ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54397 0.17004 0.52733 H 0.21024 -0.19684 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 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 H 1.89032 -1.53081 0.16634 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 C -1.87024 0.45409 -0.16908 C -2.95642 -0.21892 0.1464 H -1.89016 1.53083 -0.16514 H -3.87306 0.2747 0.40767 H -2.9752 -1.29338 0.15369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7137 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3446 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9698 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4093 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9647 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.352 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4082 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3458 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.351 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7137 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.9647 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.9708 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8103 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5031 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6788 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8666 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8239 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3093 estimate D2E/DX2 ! ! A19 A(4,12,13) 124.8076 estimate D2E/DX2 ! ! A20 A(4,12,14) 115.507 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8667 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8236 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8291 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9968 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 58.9343 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9968 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8227 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -58.2398 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 58.2321 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -58.9421 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 179.9955 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -125.2207 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 55.7992 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -6.7683 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 174.2517 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 114.6735 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -64.3066 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -114.6983 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 64.2485 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 6.7415 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -174.3117 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 125.1945 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -55.8587 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.1072 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.0747 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1667 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9849 estimate D2E/DX2 ! ! D26 D(4,12,13,15) 179.0978 estimate D2E/DX2 ! ! D27 D(4,12,13,16) -1.0918 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1919 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543971 0.170041 0.527328 2 1 0 0.210244 -0.196844 1.492981 3 1 0 0.649563 1.247068 0.601982 4 6 0 -0.543951 -0.169933 -0.527238 5 1 0 -0.649490 -1.246967 -0.601919 6 1 0 -0.210272 0.196990 -1.492876 7 6 0 1.870261 -0.454070 0.169247 8 6 0 2.956376 0.218806 -0.146697 9 1 0 1.890321 -1.530814 0.166335 10 1 0 3.873020 -0.274922 -0.407732 11 1 0 2.975072 1.293261 -0.154737 12 6 0 -1.870243 0.454090 -0.169082 13 6 0 -2.956420 -0.218920 0.146400 14 1 0 -1.890163 1.530826 -0.165136 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.084763 1.752644 0.000000 4 C 1.552825 2.156576 2.169679 0.000000 5 H 2.169668 2.496098 3.058942 1.084766 0.000000 6 H 2.156579 3.040934 2.496079 1.085556 1.752635 7 C 1.508901 2.138713 2.138044 2.528684 2.751823 8 C 2.505272 3.225298 2.634242 3.542346 3.918927 9 H 2.199064 2.522325 3.073418 2.873799 2.668599 10 H 3.486387 4.127316 3.704950 4.419835 4.629868 11 H 2.763528 3.546782 2.445966 3.829258 4.448615 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 C 3.542476 3.441152 3.919157 2.505233 2.634158 14 H 2.873369 3.185264 2.668182 2.199087 3.073464 15 H 4.419886 4.251305 4.630047 3.486356 3.704876 16 H 3.829592 3.625349 4.449017 2.763470 2.445818 6 7 8 9 10 6 H 0.000000 7 C 2.741377 0.000000 8 C 3.440979 1.316142 0.000000 9 H 3.186029 1.076935 2.072591 0.000000 10 H 4.251295 2.091899 1.073379 2.416177 0.000000 11 H 3.624754 2.092544 1.074648 3.042231 1.824696 12 C 2.138699 3.864012 4.832402 4.265465 5.794263 13 C 3.225141 4.832460 5.936217 5.021191 6.852113 14 H 2.522706 4.265256 5.021023 4.876020 6.044324 15 H 4.127237 5.794275 6.852122 6.044388 7.808242 16 H 3.546435 4.917640 6.128665 4.871328 6.946263 11 12 13 14 15 11 H 0.000000 12 C 4.917468 0.000000 13 C 6.128619 1.316150 0.000000 14 H 4.871043 1.076927 2.072576 0.000000 15 H 6.946266 2.091907 1.073378 2.416157 0.000000 16 H 6.495504 2.092548 1.074647 3.042217 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543971 -0.170041 0.527328 2 1 0 -0.210244 0.196844 1.492981 3 1 0 -0.649563 -1.247068 0.601982 4 6 0 0.543951 0.169933 -0.527238 5 1 0 0.649490 1.246967 -0.601919 6 1 0 0.210272 -0.196990 -1.492876 7 6 0 -1.870261 0.454070 0.169247 8 6 0 -2.956376 -0.218806 -0.146697 9 1 0 -1.890321 1.530814 0.166335 10 1 0 -3.873020 0.274922 -0.407732 11 1 0 -2.975072 -1.293261 -0.154737 12 6 0 1.870243 -0.454090 -0.169082 13 6 0 2.956420 0.218920 0.146400 14 1 0 1.890163 -1.530826 -0.165136 15 1 0 3.873055 -0.274700 0.407667 16 1 0 2.975201 1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070918 1.3638035 1.3465684 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939473772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549436 A.U. after 13 cycles Convg = 0.2465D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13257 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24099 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31238 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 5.051629 0.364679 0.369320 0.355112 -0.038302 -0.043129 2 H 0.364679 0.592132 -0.035781 -0.043132 -0.004713 0.006383 3 H 0.369320 -0.035781 0.594864 -0.038299 0.005536 -0.004714 4 C 0.355112 -0.043132 -0.038299 5.051628 0.369318 0.364677 5 H -0.038302 -0.004713 0.005536 0.369318 0.594867 -0.035778 6 H -0.043129 0.006383 -0.004714 0.364677 -0.035778 0.592127 7 C 0.389229 -0.031325 -0.037340 -0.043169 -0.002160 0.000363 8 C -0.032577 0.001488 -0.007220 -0.002430 0.000078 0.002028 9 H -0.057387 -0.002381 0.005550 -0.001888 0.003952 -0.000183 10 H 0.005339 -0.000224 0.000047 -0.000113 0.000005 -0.000066 11 H -0.013611 0.000174 0.007240 0.000233 0.000025 0.000100 12 C -0.043164 0.000365 -0.002164 0.389224 -0.037340 -0.031334 13 C -0.002427 0.002027 0.000078 -0.032574 -0.007221 0.001484 14 H -0.001892 -0.000183 0.003955 -0.057393 0.005550 -0.002373 15 H -0.000113 -0.000066 0.000005 0.005340 0.000047 -0.000224 16 H 0.000233 0.000100 0.000025 -0.013614 0.007242 0.000174 7 8 9 10 11 12 1 C 0.389229 -0.032577 -0.057387 0.005339 -0.013611 -0.043164 2 H -0.031325 0.001488 -0.002381 -0.000224 0.000174 0.000365 3 H -0.037340 -0.007220 0.005550 0.000047 0.007240 -0.002164 4 C -0.043169 -0.002430 -0.001888 -0.000113 0.000233 0.389224 5 H -0.002160 0.000078 0.003952 0.000005 0.000025 -0.037340 6 H 0.000363 0.002028 -0.000183 -0.000066 0.000100 -0.031334 7 C 4.758302 0.696105 0.368938 -0.024940 -0.035489 0.004243 8 C 0.696105 4.993755 -0.049094 0.366700 0.370517 -0.000024 9 H 0.368938 -0.049094 0.610590 -0.008986 0.006652 0.000007 10 H -0.024940 0.366700 -0.008986 0.570548 -0.045748 0.000002 11 H -0.035489 0.370517 0.006652 -0.045748 0.575949 -0.000013 12 C 0.004243 -0.000024 0.000007 0.000002 -0.000013 4.758307 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696099 14 H 0.000008 0.000001 0.000006 0.000000 0.000000 0.368937 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024941 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035486 13 14 15 16 1 C -0.002427 -0.001892 -0.000113 0.000233 2 H 0.002027 -0.000183 -0.000066 0.000100 3 H 0.000078 0.003955 0.000005 0.000025 4 C -0.032574 -0.057393 0.005340 -0.013614 5 H -0.007221 0.005550 0.000047 0.007242 6 H 0.001484 -0.002373 -0.000224 0.000174 7 C -0.000024 0.000008 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696099 0.368937 -0.024941 -0.035486 13 C 4.993767 -0.049094 0.366700 0.370517 14 H -0.049094 0.610595 -0.008986 0.006652 15 H 0.366700 -0.008986 0.570552 -0.045748 16 H 0.370517 0.006652 -0.045748 0.575948 Mulliken atomic charges: 1 1 C -0.302941 2 H 0.150458 3 H 0.138896 4 C -0.302921 5 H 0.138893 6 H 0.150465 7 C -0.042729 8 C -0.339324 9 H 0.124224 10 H 0.137435 11 H 0.133971 12 C -0.042719 13 C -0.339330 14 H 0.124219 15 H 0.137432 16 H 0.133971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013587 4 C -0.013563 7 C 0.081495 8 C -0.067918 12 C 0.081499 13 C -0.067927 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6272 ZZ= -40.3326 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0023 XXZ= -0.0002 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0038 YYYY= -98.7777 ZZZZ= -86.3205 XXXY= -6.3033 XXXZ= 27.8141 YYYX= 0.9413 YYYZ= 0.2347 ZZZX= -0.1009 ZZZY= 1.1439 XXYY= -182.6435 XXZZ= -209.6717 YYZZ= -33.1640 XXYZ= -1.1566 YYXZ= 0.2600 ZZXY= -0.1614 N-N= 2.130939473772D+02 E-N=-9.683883854650D+02 KE= 2.325012383410D+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 0.003608572 -0.008509240 -0.012499603 2 1 -0.002844070 -0.002108322 0.007747828 3 1 0.000981508 0.008113739 0.001371156 4 6 -0.003606357 0.008505315 0.012498796 5 1 -0.000983332 -0.008110466 -0.001375022 6 1 0.002851406 0.002113023 -0.007757140 7 6 -0.019019680 0.001570792 0.007196134 8 6 0.010357586 0.004737956 -0.002957151 9 1 0.000419514 -0.010241423 -0.000318811 10 1 0.008665618 -0.004422928 -0.002532073 11 1 0.000127959 0.010016098 0.000019124 12 6 0.019010270 -0.001584153 -0.007147684 13 6 -0.010355439 -0.004732748 0.002938524 14 1 -0.000418520 0.010246461 0.000305940 15 1 -0.008665739 0.004422186 0.002536400 16 1 -0.000129297 -0.010016287 -0.000026420 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019680 RMS 0.007197897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022400409 RMS 0.005333308 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26604176D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353556 RMS(Int)= 0.00008634 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00848 0.00000 0.02371 0.02371 2.07514 R2 2.04990 0.00824 0.00000 0.02300 0.02300 2.07290 R3 2.93441 0.00007 0.00000 0.00026 0.00026 2.93467 R4 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R5 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R6 2.05140 0.00849 0.00000 0.02374 0.02374 2.07515 R7 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R8 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R9 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R12 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R13 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 1.87996 -0.00007 0.00000 -0.00958 -0.00960 1.87036 A2 1.89097 -0.00107 0.00000 -0.00499 -0.00501 1.88596 A3 1.91933 -0.00055 0.00000 -0.00055 -0.00055 1.91878 A4 1.90955 -0.00025 0.00000 0.00224 0.00221 1.91176 A5 1.91925 -0.00119 0.00000 -0.00424 -0.00431 1.91494 A6 1.94346 0.00304 0.00000 0.01628 0.01624 1.95970 A7 1.90953 -0.00025 0.00000 0.00226 0.00223 1.91176 A8 1.89099 -0.00107 0.00000 -0.00501 -0.00503 1.88596 A9 1.94344 0.00304 0.00000 0.01628 0.01625 1.95969 A10 1.87996 -0.00007 0.00000 -0.00959 -0.00961 1.87035 A11 1.91925 -0.00119 0.00000 -0.00425 -0.00432 1.91492 A12 1.91935 -0.00055 0.00000 -0.00053 -0.00053 1.91882 A13 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A14 2.01591 -0.00048 0.00000 -0.00166 -0.00166 2.01425 A15 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A16 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A17 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A18 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A19 2.17830 0.00158 0.00000 0.00701 0.00701 2.18532 A20 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A21 2.08876 -0.00108 0.00000 -0.00534 -0.00534 2.08342 A22 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -1.09657 -0.00083 0.00000 -0.01304 -0.01305 -1.10963 D2 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D3 1.02860 -0.00050 0.00000 -0.00617 -0.00615 1.02245 D4 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D5 1.09646 0.00083 0.00000 0.01307 0.01308 1.10954 D6 -1.01648 0.00032 0.00000 0.00687 0.00691 -1.00957 D7 1.01634 -0.00032 0.00000 -0.00686 -0.00689 1.00945 D8 -1.02873 0.00050 0.00000 0.00621 0.00618 -1.02255 D9 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D10 -2.18551 0.00054 0.00000 0.01522 0.01523 -2.17029 D11 0.97388 0.00062 0.00000 0.01860 0.01860 0.99248 D12 -0.11813 -0.00060 0.00000 0.00055 0.00056 -0.11757 D13 3.04127 -0.00053 0.00000 0.00393 0.00394 3.04520 D14 2.00143 0.00029 0.00000 0.01131 0.01129 2.01272 D15 -1.12236 0.00036 0.00000 0.01468 0.01467 -1.10769 D16 -2.00186 -0.00030 0.00000 -0.01142 -0.01140 -2.01326 D17 1.12135 -0.00036 0.00000 -0.01421 -0.01419 1.10715 D18 0.11766 0.00060 0.00000 -0.00063 -0.00064 0.11702 D19 -3.04231 0.00053 0.00000 -0.00343 -0.00344 -3.04575 D20 2.18506 -0.00055 0.00000 -0.01532 -0.01532 2.16974 D21 -0.97492 -0.00061 0.00000 -0.01811 -0.01812 -0.99303 D22 -3.12601 0.00009 0.00000 0.00331 0.00331 -3.12270 D23 0.01876 0.00010 0.00000 0.00354 0.00353 0.02229 D24 -0.00291 0.00002 0.00000 -0.00015 -0.00015 -0.00306 D25 -3.14133 0.00003 0.00000 0.00007 0.00008 -3.14125 D26 3.12585 -0.00009 0.00000 -0.00306 -0.00306 3.12279 D27 -0.01906 -0.00009 0.00000 -0.00324 -0.00324 -0.02230 D28 0.00335 -0.00003 0.00000 -0.00020 -0.00020 0.00314 D29 -3.14155 -0.00004 0.00000 -0.00039 -0.00039 3.14124 Item Value Threshold Converged? Maximum Force 0.022400 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078258 0.001800 NO RMS Displacement 0.023501 0.001200 NO Predicted change in Energy=-2.159902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551342 0.169249 0.520051 2 1 0 0.216624 -0.192984 1.501180 3 1 0 0.661115 1.257949 0.597138 4 6 0 -0.551281 -0.169177 -0.519843 5 1 0 -0.661020 -1.257877 -0.596969 6 1 0 -0.216574 0.193090 -1.500967 7 6 0 1.879431 -0.452375 0.168072 8 6 0 2.986710 0.223885 -0.145703 9 1 0 1.898226 -1.543857 0.159858 10 1 0 3.914360 -0.279550 -0.408445 11 1 0 3.011285 1.312544 -0.149527 12 6 0 -1.879385 0.452371 -0.167802 13 6 0 -2.986783 -0.223966 0.145398 14 1 0 -1.898103 1.543850 -0.159014 15 1 0 -3.914467 0.279406 0.408144 16 1 0 -3.011447 -1.312624 0.148637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098119 0.000000 3 H 1.096932 1.766372 0.000000 4 C 1.552961 2.162124 2.180421 0.000000 5 H 2.180423 2.511272 3.082744 1.096932 0.000000 6 H 2.162123 3.057711 2.511236 1.098121 1.766366 7 C 1.508020 2.146948 2.143268 2.542005 2.772727 8 C 2.525317 3.249520 2.651319 3.579365 3.962978 9 H 2.208748 2.540037 3.093828 2.889952 2.684085 10 H 3.517586 4.162621 3.736135 4.468394 4.682603 11 H 2.794061 3.577930 2.466534 3.876146 4.504786 12 C 2.541994 2.755946 2.772765 1.508017 2.143256 13 C 3.579569 3.478638 3.963244 2.525316 2.651274 14 H 2.889713 3.200767 2.683860 2.208753 3.093841 15 H 4.468569 4.299278 4.682864 3.517586 3.736095 16 H 3.876515 3.674698 4.505187 2.794057 2.466462 6 7 8 9 10 6 H 0.000000 7 C 2.756003 0.000000 8 C 3.478321 1.334859 0.000000 9 H 3.201203 1.091675 2.098351 0.000000 10 H 4.299024 2.122069 1.087665 2.446679 0.000000 11 H 3.674050 2.120590 1.088943 3.081177 1.848607 12 C 2.146973 3.880731 4.871506 4.285164 5.844750 13 C 3.249386 4.871624 5.997327 5.060201 6.923555 14 H 2.540262 4.285051 5.060028 4.903848 6.096862 15 H 4.162520 5.844860 6.923588 6.096994 7.891121 16 H 3.577665 4.965994 6.198821 4.915128 7.024556 11 12 13 14 15 11 H 0.000000 12 C 4.965771 0.000000 13 C 6.198764 1.334862 0.000000 14 H 4.914843 1.091675 2.098348 0.000000 15 H 7.024558 2.122072 1.087665 2.446674 0.000000 16 H 6.576756 2.120591 1.088943 3.081174 1.848607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551565 -0.170084 0.519514 2 1 0 -0.215954 0.187904 1.501897 3 1 0 -0.663437 -1.258843 0.592638 4 6 0 0.551512 0.170006 -0.519354 5 1 0 0.663351 1.258766 -0.592516 6 1 0 0.215913 -0.188016 -1.501730 7 6 0 -1.878512 0.455401 0.170080 8 6 0 -2.987163 -0.217554 -0.145946 9 1 0 -1.895189 1.546941 0.165865 10 1 0 -3.913884 0.288639 -0.406658 11 1 0 -3.013853 -1.306143 -0.153751 12 6 0 1.878475 -0.455404 -0.169857 13 6 0 2.987245 0.217631 0.145595 14 1 0 1.895075 -1.546942 -0.165068 15 1 0 3.914000 -0.288499 0.406311 16 1 0 3.014024 1.306220 0.152815 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651636 1.3408062 1.3226858 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4186222044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611613134 A.U. after 11 cycles Convg = 0.1797D-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 0.001043396 -0.001719769 -0.002956874 2 1 0.000041984 0.000279094 0.000765372 3 1 -0.000186282 0.000442259 0.000373857 4 6 -0.001040939 0.001717037 0.002960216 5 1 0.000186051 -0.000442555 -0.000375433 6 1 -0.000043384 -0.000276677 -0.000764301 7 6 -0.000951638 0.001782945 0.000351996 8 6 -0.000548022 -0.000957971 0.000242342 9 1 0.000667924 0.000004333 -0.000373971 10 1 -0.000530341 -0.000031770 0.000320155 11 1 -0.000347813 -0.000287550 0.000046026 12 6 0.000947454 -0.001784262 -0.000351400 13 6 0.000549639 0.000959596 -0.000247000 14 1 -0.000667542 -0.000003934 0.000370711 15 1 0.000531397 0.000031932 -0.000317578 16 1 0.000348117 0.000287292 -0.000044120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960216 RMS 0.000923951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974795 RMS 0.000580877 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3602D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27318 0.30859 0.31462 Eigenvalues --- 0.34862 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62901 0.67100 RFO step: Lambda=-9.76843122D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01839. Iteration 1 RMS(Cart)= 0.00871571 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00004526 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R2 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R3 2.93467 -0.00152 0.00000 -0.00543 -0.00543 2.92924 R4 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R5 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R8 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R9 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06355 R10 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 1.87036 -0.00024 0.00018 -0.00540 -0.00523 1.86514 A2 1.88596 0.00012 0.00009 0.00117 0.00127 1.88723 A3 1.91878 -0.00021 0.00001 -0.00109 -0.00108 1.91770 A4 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91206 A5 1.91494 0.00003 0.00008 0.00118 0.00126 1.91620 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.91176 -0.00009 -0.00004 0.00035 0.00031 1.91207 A8 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A9 1.95969 0.00036 -0.00030 0.00337 0.00307 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91492 0.00003 0.00008 0.00120 0.00127 1.91620 A12 1.91882 -0.00021 0.00001 -0.00112 -0.00111 1.91771 A13 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A14 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A15 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A16 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A18 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A19 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01895 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -1.10963 -0.00027 0.00024 -0.00556 -0.00532 -1.11495 D2 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D3 1.02245 -0.00005 0.00011 -0.00151 -0.00139 1.02105 D4 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D5 1.10954 0.00027 -0.00024 0.00562 0.00538 1.11492 D6 -1.00957 0.00022 -0.00013 0.00409 0.00396 -1.00561 D7 1.00945 -0.00022 0.00013 -0.00400 -0.00387 1.00558 D8 -1.02255 0.00005 -0.00011 0.00159 0.00148 -1.02108 D9 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D10 -2.17029 0.00035 -0.00028 0.02036 0.02008 -2.15021 D11 0.99248 0.00030 -0.00034 0.01727 0.01692 1.00941 D12 -0.11757 -0.00005 -0.00001 0.01384 0.01383 -0.10374 D13 3.04520 -0.00011 -0.00007 0.01075 0.01067 3.05587 D14 2.01272 0.00010 -0.00021 0.01740 0.01720 2.02992 D15 -1.10769 0.00005 -0.00027 0.01431 0.01404 -1.09365 D16 -2.01326 -0.00010 0.00021 -0.01724 -0.01703 -2.03029 D17 1.10715 -0.00004 0.00026 -0.01411 -0.01385 1.09330 D18 0.11702 0.00006 0.00001 -0.01365 -0.01364 0.10338 D19 -3.04575 0.00011 0.00006 -0.01052 -0.01046 -3.05621 D20 2.16974 -0.00035 0.00028 -0.02018 -0.01990 2.14984 D21 -0.99303 -0.00030 0.00033 -0.01705 -0.01672 -1.00975 D22 -3.12270 -0.00017 -0.00006 -0.00582 -0.00588 -3.12858 D23 0.02229 -0.00008 -0.00006 -0.00296 -0.00302 0.01927 D24 -0.00306 -0.00010 0.00000 -0.00251 -0.00251 -0.00557 D25 -3.14125 -0.00001 0.00000 0.00036 0.00035 -3.14090 D26 3.12279 0.00017 0.00006 0.00577 0.00582 3.12860 D27 -0.02230 0.00008 0.00006 0.00302 0.00307 -0.01923 D28 0.00314 0.00010 0.00000 0.00242 0.00243 0.00557 D29 3.14124 0.00001 0.00001 -0.00033 -0.00032 3.14093 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025378 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-5.042015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553951 0.171576 0.514302 2 1 0 0.225665 -0.182728 1.501715 3 1 0 0.662876 1.261561 0.587072 4 6 0 -0.553906 -0.171568 -0.514129 5 1 0 -0.662826 -1.261552 -0.586921 6 1 0 -0.225619 0.182750 -1.501538 7 6 0 1.878231 -0.450435 0.161787 8 6 0 2.987742 0.223801 -0.143021 9 1 0 1.899100 -1.542113 0.146428 10 1 0 3.914925 -0.281638 -0.401719 11 1 0 3.013700 1.312298 -0.140139 12 6 0 -1.878191 0.450425 -0.161610 13 6 0 -2.987803 -0.223825 0.142801 14 1 0 -1.898986 1.542101 -0.145910 15 1 0 -3.914992 0.281602 0.401499 16 1 0 -3.013834 -1.312319 0.139593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099221 0.000000 3 H 1.097828 1.764567 0.000000 4 C 1.550086 2.161361 2.178775 0.000000 5 H 2.178783 2.513101 3.082506 1.097829 0.000000 6 H 2.161357 3.058881 2.513075 1.099222 1.764563 7 C 1.504952 2.144306 2.142168 2.539669 2.770460 8 C 2.521536 3.240292 2.648582 3.582920 3.966103 9 H 2.209409 2.546589 3.095643 2.886516 2.679549 10 H 3.512925 4.152527 3.732960 4.471600 4.685119 11 H 2.789248 3.564256 2.461256 3.881951 4.510118 12 C 2.539671 2.755675 2.770467 1.504951 2.142165 13 C 3.583068 3.489228 3.966258 2.521535 2.648563 14 H 2.886368 3.194346 2.679384 2.209409 3.095651 15 H 4.471720 4.309422 4.685257 3.512924 3.732945 16 H 3.882195 3.691301 4.510353 2.789249 2.461227 6 7 8 9 10 6 H 0.000000 7 C 2.755677 0.000000 8 C 3.488975 1.333611 0.000000 9 H 3.194585 1.091986 2.094606 0.000000 10 H 4.309218 2.119942 1.087226 2.439839 0.000000 11 H 3.690863 2.118413 1.088811 3.077680 1.849666 12 C 2.144307 3.876447 4.871244 4.281709 5.844122 13 C 3.240187 4.871344 5.999100 5.061593 6.924413 14 H 2.546708 4.281617 5.061426 4.901357 6.098608 15 H 4.152444 5.844208 6.924420 6.098743 7.891134 16 H 3.564083 4.967457 6.201488 4.918310 7.025882 11 12 13 14 15 11 H 0.000000 12 C 4.967281 0.000000 13 C 6.201432 1.333611 0.000000 14 H 4.918061 1.091987 2.094605 0.000000 15 H 7.025843 2.119941 1.087226 2.439835 0.000000 16 H 6.580124 2.118414 1.088810 3.077680 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554246 -0.183090 0.509975 2 1 0 -0.224958 0.145692 1.505845 3 1 0 -0.665674 -1.274299 0.555534 4 6 0 0.554208 0.183071 -0.509840 5 1 0 0.665631 1.274279 -0.555421 6 1 0 0.224918 -0.145725 -1.505706 7 6 0 -1.877152 0.450577 0.173424 8 6 0 -2.988275 -0.213280 -0.147851 9 1 0 -1.895503 1.542344 0.185331 10 1 0 -3.914336 0.300596 -0.393622 11 1 0 -3.016745 -1.301447 -0.172141 12 6 0 1.877119 -0.450580 -0.173284 13 6 0 2.988342 0.213302 0.147594 14 1 0 1.895395 -1.542352 -0.184851 15 1 0 3.914410 -0.300562 0.393366 16 1 0 3.016886 1.301474 0.171559 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0042902 1.3410929 1.3222257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5712414117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681597 A.U. after 10 cycles Convg = 0.5060D-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 0.000114800 -0.000548572 -0.000956325 2 1 0.000044083 0.000187921 0.000189636 3 1 -0.000016965 -0.000016706 0.000094297 4 6 -0.000114040 0.000547615 0.000956478 5 1 0.000016943 0.000016855 -0.000094698 6 1 -0.000044069 -0.000187103 -0.000189092 7 6 -0.000287180 0.000292634 0.000190052 8 6 0.000277289 -0.000056423 0.000120301 9 1 0.000116065 0.000134577 -0.000179397 10 1 -0.000230808 0.000049238 0.000102307 11 1 -0.000071230 -0.000189139 -0.000046612 12 6 0.000286182 -0.000292568 -0.000190121 13 6 -0.000276616 0.000056679 -0.000118274 14 1 -0.000116192 -0.000134804 0.000177702 15 1 0.000230699 -0.000049292 -0.000102409 16 1 0.000071038 0.000189091 0.000046155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956478 RMS 0.000272440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000406793 RMS 0.000140726 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.85D-05 DEPred=-5.04D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7622D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12885 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27155 0.31462 0.31904 Eigenvalues --- 0.35068 0.35330 0.35425 0.35485 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37326 Eigenvalues --- 0.62901 0.68195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67665408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50411 -0.50411 Iteration 1 RMS(Cart)= 0.01144150 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R2 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R3 2.92924 -0.00041 -0.00274 -0.00035 -0.00309 2.92615 R4 2.84395 -0.00031 -0.00292 0.00053 -0.00239 2.84156 R5 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R6 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R7 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R8 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R9 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 1.86514 -0.00006 -0.00263 -0.00138 -0.00402 1.86112 A2 1.88723 -0.00004 0.00064 -0.00019 0.00044 1.88767 A3 1.91770 -0.00010 -0.00054 -0.00008 -0.00063 1.91708 A4 1.91206 -0.00003 0.00015 0.00042 0.00056 1.91263 A5 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A6 1.96276 0.00033 0.00154 0.00218 0.00371 1.96647 A7 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A8 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A9 1.96276 0.00033 0.00155 0.00217 0.00372 1.96648 A10 1.86513 -0.00006 -0.00263 -0.00138 -0.00401 1.86112 A11 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A12 1.91771 -0.00010 -0.00056 -0.00007 -0.00064 1.91707 A13 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A14 2.01895 0.00009 0.00237 -0.00057 0.00180 2.02075 A15 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A16 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A17 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A18 2.03203 0.00008 0.00136 -0.00014 0.00121 2.03324 A19 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A20 2.01895 0.00009 0.00237 -0.00057 0.00179 2.02075 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 -1.11495 -0.00011 -0.00268 -0.00153 -0.00422 -1.11917 D2 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D3 1.02105 -0.00006 -0.00070 -0.00118 -0.00188 1.01917 D4 3.14157 0.00000 0.00001 -0.00001 0.00001 3.14158 D5 1.11492 0.00011 0.00271 0.00152 0.00423 1.11915 D6 -1.00561 0.00005 0.00200 0.00035 0.00235 -1.00326 D7 1.00558 -0.00005 -0.00195 -0.00038 -0.00233 1.00325 D8 -1.02108 0.00006 0.00074 0.00115 0.00189 -1.01918 D9 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D10 -2.15021 0.00019 0.01012 0.01405 0.02418 -2.12603 D11 1.00941 0.00017 0.00853 0.01380 0.02233 1.03174 D12 -0.10374 -0.00002 0.00697 0.01167 0.01864 -0.08509 D13 3.05587 -0.00003 0.00538 0.01142 0.01680 3.07267 D14 2.02992 0.00009 0.00867 0.01291 0.02158 2.05150 D15 -1.09365 0.00007 0.00708 0.01266 0.01974 -1.07392 D16 -2.03029 -0.00009 -0.00859 -0.01277 -0.02136 -2.05166 D17 1.09330 -0.00007 -0.00698 -0.01252 -0.01951 1.07380 D18 0.10338 0.00002 -0.00688 -0.01155 -0.01843 0.08495 D19 -3.05621 0.00004 -0.00527 -0.01130 -0.01657 -3.07278 D20 2.14984 -0.00019 -0.01003 -0.01393 -0.02396 2.12588 D21 -1.00975 -0.00017 -0.00843 -0.01368 -0.02210 -1.03185 D22 -3.12858 -0.00004 -0.00296 0.00009 -0.00287 -3.13145 D23 0.01927 -0.00006 -0.00152 -0.00225 -0.00376 0.01551 D24 -0.00557 -0.00002 -0.00127 0.00034 -0.00093 -0.00649 D25 -3.14090 -0.00005 0.00018 -0.00199 -0.00182 3.14046 D26 3.12860 0.00004 0.00293 -0.00006 0.00287 3.13148 D27 -0.01923 0.00006 0.00155 0.00221 0.00375 -0.01547 D28 0.00557 0.00002 0.00122 -0.00031 0.00092 0.00649 D29 3.14093 0.00005 -0.00016 0.00195 0.00180 -3.14046 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031618 0.001800 NO RMS Displacement 0.011434 0.001200 NO Predicted change in Energy=-1.653899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557436 0.175102 0.508029 2 1 0 0.236099 -0.169512 1.501731 3 1 0 0.666307 1.265798 0.573602 4 6 0 -0.557412 -0.175108 -0.507931 5 1 0 -0.666280 -1.265803 -0.573517 6 1 0 -0.236074 0.169516 -1.501630 7 6 0 1.879818 -0.447542 0.154899 8 6 0 2.993567 0.224382 -0.138565 9 1 0 1.899190 -1.538998 0.129697 10 1 0 3.919411 -0.283356 -0.395728 11 1 0 3.023163 1.312463 -0.127952 12 6 0 -1.879799 0.447529 -0.154808 13 6 0 -2.993592 -0.224394 0.138488 14 1 0 -1.899141 1.538984 -0.129494 15 1 0 -3.919443 0.283344 0.395628 16 1 0 -3.023218 -1.312473 0.127762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099754 0.000000 3 H 1.098076 1.762560 0.000000 4 C 1.548453 2.160655 2.177937 0.000000 5 H 2.177942 2.514517 3.082316 1.098076 0.000000 6 H 2.160653 3.059095 2.514500 1.099755 1.762558 7 C 1.503689 2.143144 2.140900 2.540404 2.771778 8 C 2.520962 3.232546 2.647238 3.592419 3.975464 9 H 2.209430 2.554181 3.095793 2.881260 2.674094 10 H 3.511387 4.144888 3.731242 4.479537 4.693120 11 H 2.788884 3.552442 2.459498 3.895865 4.523050 12 C 2.540410 2.757151 2.771786 1.503689 2.140900 13 C 3.592486 3.506044 3.975532 2.520964 2.647237 14 H 2.881212 3.184196 2.674041 2.209426 3.095793 15 H 4.479597 4.324011 4.693185 3.511389 3.731242 16 H 3.895968 3.717163 4.523146 2.788890 2.459498 6 7 8 9 10 6 H 0.000000 7 C 2.757145 0.000000 8 C 3.505929 1.333432 0.000000 9 H 3.184274 1.091920 2.092639 0.000000 10 H 4.323907 2.118983 1.086793 2.435981 0.000000 11 H 3.716981 2.117749 1.088535 3.075798 1.849757 12 C 2.143140 3.877084 4.878499 4.278784 5.850049 13 C 3.232500 4.878543 6.010344 5.066318 6.933865 14 H 2.554211 4.278749 5.066247 4.895761 6.103061 15 H 4.144846 5.850091 6.933869 6.103125 7.899052 16 H 3.552377 4.978815 6.215670 4.927618 7.037985 11 12 13 14 15 11 H 0.000000 12 C 4.978742 0.000000 13 C 6.215647 1.333431 0.000000 14 H 4.927514 1.091920 2.092639 0.000000 15 H 7.037969 2.118982 1.086793 2.435981 0.000000 16 H 6.596545 2.117749 1.088535 3.075799 1.849757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557994 -0.198840 0.498573 2 1 0 -0.235615 0.094058 1.508396 3 1 0 -0.670276 -1.291112 0.508899 4 6 0 0.557975 0.198833 -0.498509 5 1 0 0.670254 1.291105 -0.508848 6 1 0 0.235595 -0.094074 -1.508330 7 6 0 -1.878412 0.444997 0.177560 8 6 0 -2.994246 -0.207739 -0.149380 9 1 0 -1.894372 1.536387 0.207608 10 1 0 -3.918491 0.315248 -0.380412 11 1 0 -3.027244 -1.294866 -0.193821 12 6 0 1.878398 -0.444997 -0.177503 13 6 0 2.994277 0.207746 0.149270 14 1 0 1.894329 -1.536390 -0.207438 15 1 0 3.918528 -0.315239 0.380279 16 1 0 3.027304 1.294877 0.193598 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689406 1.3376136 1.3179183 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5516548085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703563 A.U. after 10 cycles Convg = 0.4005D-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 -0.000337796 0.000223662 0.000255162 2 1 0.000066792 0.000007174 -0.000049760 3 1 0.000024057 -0.000066496 -0.000081965 4 6 0.000337405 -0.000224058 -0.000255243 5 1 -0.000023913 0.000066460 0.000082029 6 1 -0.000066706 -0.000007173 0.000050187 7 6 0.000195280 -0.000252010 -0.000142644 8 6 0.000036102 0.000156624 0.000071523 9 1 -0.000115382 0.000030450 -0.000013653 10 1 0.000039071 -0.000000567 0.000022602 11 1 0.000049191 -0.000000627 -0.000031308 12 6 -0.000194765 0.000252939 0.000141151 13 6 -0.000036094 -0.000156867 -0.000070289 14 1 0.000115021 -0.000030624 0.000013667 15 1 -0.000039020 0.000000524 -0.000022424 16 1 -0.000049243 0.000000587 0.000030965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337796 RMS 0.000132377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235218 RMS 0.000065371 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.20D-05 DEPred=-1.65D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6511D-01 2.1853D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27184 0.31462 0.33732 Eigenvalues --- 0.35301 0.35330 0.35425 0.35867 0.36368 Eigenvalues --- 0.36536 0.36649 0.36761 0.36806 0.37489 Eigenvalues --- 0.62901 0.69698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.35448944D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37440 -0.50098 0.12658 Iteration 1 RMS(Cart)= 0.00630491 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R2 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R3 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92532 R4 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R5 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R8 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A2 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A3 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A4 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A5 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A6 1.96647 -0.00004 0.00100 -0.00077 0.00024 1.96671 A7 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A8 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A10 1.86112 0.00002 -0.00084 0.00067 -0.00018 1.86094 A11 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A12 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A13 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A14 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A15 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A16 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A17 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A18 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A19 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A20 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 -1.11917 0.00005 -0.00091 0.00111 0.00021 -1.11896 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 1.11915 -0.00005 0.00090 -0.00109 -0.00019 1.11896 D6 -1.00326 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D7 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320 D8 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 -2.12603 0.00004 0.00651 0.00622 0.01273 -2.11330 D11 1.03174 0.00002 0.00622 0.00424 0.01046 1.04219 D12 -0.08509 0.00005 0.00523 0.00680 0.01203 -0.07306 D13 3.07267 0.00003 0.00494 0.00482 0.00976 3.08243 D14 2.05150 0.00005 0.00590 0.00651 0.01242 2.06392 D15 -1.07392 0.00003 0.00561 0.00453 0.01014 -1.06377 D16 -2.05166 -0.00005 -0.00584 -0.00646 -0.01230 -2.06395 D17 1.07380 -0.00003 -0.00555 -0.00451 -0.01006 1.06374 D18 0.08495 -0.00005 -0.00517 -0.00675 -0.01192 0.07303 D19 -3.07278 -0.00003 -0.00488 -0.00480 -0.00968 -3.08246 D20 2.12588 -0.00004 -0.00645 -0.00616 -0.01261 2.11327 D21 -1.03185 -0.00002 -0.00616 -0.00421 -0.01037 -1.04222 D22 -3.13145 -0.00003 -0.00033 -0.00237 -0.00270 -3.13415 D23 0.01551 -0.00003 -0.00103 -0.00116 -0.00219 0.01332 D24 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D25 3.14046 0.00000 -0.00073 0.00087 0.00015 3.14061 D26 3.13148 0.00003 0.00034 0.00233 0.00267 3.13415 D27 -0.01547 0.00003 0.00102 0.00114 0.00216 -0.01331 D28 0.00649 0.00001 0.00004 0.00034 0.00037 0.00686 D29 -3.14046 0.00000 0.00071 -0.00085 -0.00014 -3.14060 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016783 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-2.567040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558923 0.177559 0.505162 2 1 0 0.241598 -0.162737 1.501681 3 1 0 0.667817 1.268530 0.565686 4 6 0 -0.558913 -0.177572 -0.505115 5 1 0 -0.667809 -1.268543 -0.565641 6 1 0 -0.241587 0.162724 -1.501634 7 6 0 1.880577 -0.446095 0.150637 8 6 0 2.996647 0.224871 -0.136459 9 1 0 1.897631 -1.537456 0.120816 10 1 0 3.922181 -0.283941 -0.392570 11 1 0 3.028810 1.312799 -0.121006 12 6 0 -1.880569 0.446085 -0.150600 13 6 0 -2.996652 -0.224876 0.136457 14 1 0 -1.897611 1.537446 -0.120754 15 1 0 -3.922185 0.283942 0.392563 16 1 0 -3.028824 -1.312803 0.120986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099794 0.000000 3 H 1.098061 1.762463 0.000000 4 C 1.548010 2.160618 2.177773 0.000000 5 H 2.177774 2.514686 3.082294 1.098061 0.000000 6 H 2.160617 3.059296 2.514683 1.099794 1.762463 7 C 1.503797 2.142864 2.140792 2.540321 2.771957 8 C 2.521194 3.228628 2.646825 3.597204 3.980292 9 H 2.209330 2.557164 3.095789 2.876749 2.669273 10 H 3.511469 4.141204 3.730859 4.483769 4.697596 11 H 2.789480 3.546670 2.459226 3.903909 4.530565 12 C 2.540325 2.757587 2.771959 1.503797 2.140793 13 C 3.597222 3.514820 3.980306 2.521195 2.646827 14 H 2.876738 3.177913 2.669258 2.209329 3.095790 15 H 4.483784 4.332061 4.697606 3.511469 3.730861 16 H 3.903934 3.731572 4.530584 2.789482 2.459229 6 7 8 9 10 6 H 0.000000 7 C 2.757578 0.000000 8 C 3.514786 1.333503 0.000000 9 H 3.177925 1.091902 2.092803 0.000000 10 H 4.332031 2.118847 1.086783 2.435912 0.000000 11 H 3.731528 2.118002 1.088512 3.076036 1.849713 12 C 2.142860 3.877235 4.882251 4.275851 5.853495 13 C 3.228616 4.882264 6.016344 5.067259 6.939280 14 H 2.557168 4.275838 5.067234 4.890526 6.104205 15 H 4.141193 5.853506 6.939279 6.104227 7.903987 16 H 3.546656 4.985407 6.223908 4.931575 7.045479 11 12 13 14 15 11 H 0.000000 12 C 4.985386 0.000000 13 C 6.223899 1.333503 0.000000 14 H 4.931540 1.091902 2.092804 0.000000 15 H 7.045468 2.118846 1.086783 2.435912 0.000000 16 H 6.606608 2.118002 1.088512 3.076036 1.849713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559586 -0.207648 0.492790 2 1 0 -0.241063 0.066691 1.509072 3 1 0 -0.672463 -1.299849 0.483041 4 6 0 0.559581 0.207651 -0.492770 5 1 0 0.672459 1.299852 -0.483023 6 1 0 0.241056 -0.066689 -1.509051 7 6 0 -1.878941 0.442329 0.179366 8 6 0 -2.997440 -0.204711 -0.150075 9 1 0 -1.892011 1.533404 0.219803 10 1 0 -3.921100 0.322890 -0.372752 11 1 0 -3.033573 -1.291255 -0.204620 12 6 0 1.878937 -0.442329 -0.179355 13 6 0 2.997449 0.204708 0.150046 14 1 0 1.891995 -1.533405 -0.219768 15 1 0 3.921108 -0.322897 0.372717 16 1 0 3.033592 1.291253 0.204573 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453319 1.3358261 1.3156304 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177157272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708798 A.U. after 8 cycles Convg = 0.6938D-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 -0.000192510 0.000191962 0.000230778 2 1 0.000033591 -0.000012981 -0.000056025 3 1 0.000015818 -0.000051126 -0.000060526 4 6 0.000192022 -0.000191889 -0.000231401 5 1 -0.000015830 0.000051195 0.000060604 6 1 -0.000033291 0.000012830 0.000056080 7 6 0.000236071 -0.000135326 -0.000050217 8 6 -0.000030128 0.000050284 0.000067975 9 1 -0.000084806 0.000016768 -0.000003159 10 1 0.000044480 0.000006677 -0.000021631 11 1 0.000025516 0.000005768 -0.000022182 12 6 -0.000235354 0.000135692 0.000050528 13 6 0.000029998 -0.000050530 -0.000067009 14 1 0.000084589 -0.000016888 0.000002956 15 1 -0.000044585 -0.000006695 0.000021406 16 1 -0.000025580 -0.000005740 0.000021823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236071 RMS 0.000098690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204358 RMS 0.000048264 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.23D-06 DEPred=-2.57D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1814D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16211 0.21784 0.21943 Eigenvalues --- 0.22000 0.22075 0.27515 0.31462 0.32634 Eigenvalues --- 0.35126 0.35330 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36649 0.36708 0.36806 0.37820 Eigenvalues --- 0.62901 0.68570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.47868516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50680 -0.46179 -0.15696 0.11195 Iteration 1 RMS(Cart)= 0.00313987 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R4 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R5 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R8 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R9 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R10 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A2 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A3 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A4 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A5 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A6 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A7 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A8 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A11 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A12 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A13 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A14 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A15 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A16 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A17 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A18 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A19 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11814 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01943 0.00002 0.00020 0.00031 0.00051 1.01995 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11813 D6 -1.00320 -0.00002 -0.00031 -0.00001 -0.00031 -1.00351 D7 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D8 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D9 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D10 -2.11330 0.00000 0.00529 0.00037 0.00566 -2.10764 D11 1.04219 0.00001 0.00441 0.00130 0.00571 1.04790 D12 -0.07306 0.00002 0.00539 0.00056 0.00595 -0.06711 D13 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D14 2.06392 0.00001 0.00534 0.00050 0.00584 2.06976 D15 -1.06377 0.00002 0.00446 0.00143 0.00589 -1.05789 D16 -2.06395 -0.00001 -0.00529 -0.00051 -0.00579 -2.06975 D17 1.06374 -0.00002 -0.00442 -0.00142 -0.00584 1.05790 D18 0.07303 -0.00002 -0.00534 -0.00057 -0.00591 0.06712 D19 -3.08246 -0.00003 -0.00448 -0.00148 -0.00596 -3.08842 D20 2.11327 0.00000 -0.00524 -0.00037 -0.00562 2.10765 D21 -1.04222 -0.00001 -0.00438 -0.00128 -0.00567 -1.04789 D22 -3.13415 0.00002 -0.00084 0.00101 0.00017 -3.13398 D23 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D24 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D25 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D26 3.13415 -0.00002 0.00083 -0.00100 -0.00017 3.13398 D27 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D28 0.00686 -0.00001 -0.00004 -0.00006 -0.00011 0.00675 D29 -3.14060 0.00002 0.00005 0.00078 0.00082 -3.13978 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008328 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-7.865622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559535 0.178985 0.504022 2 1 0 0.244019 -0.159356 1.501686 3 1 0 0.668464 1.270017 0.561583 4 6 0 -0.559531 -0.178992 -0.503999 5 1 0 -0.668460 -1.270025 -0.561561 6 1 0 -0.244016 0.159349 -1.501664 7 6 0 1.881198 -0.445391 0.149050 8 6 0 2.998338 0.225086 -0.135089 9 1 0 1.896351 -1.536665 0.116409 10 1 0 3.923594 -0.284058 -0.391812 11 1 0 3.031769 1.312936 -0.117404 12 6 0 -1.881196 0.445382 -0.149027 13 6 0 -2.998331 -0.225095 0.135123 14 1 0 -1.896352 1.536658 -0.116398 15 1 0 -3.923589 0.284048 0.391844 16 1 0 -3.031760 -1.312945 0.117447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.097967 1.762684 0.000000 4 C 1.548083 2.160753 2.177858 0.000000 5 H 2.177858 2.514595 3.082309 1.097967 0.000000 6 H 2.160753 3.059390 2.514596 1.099709 1.762684 7 C 1.504209 2.142848 2.140919 2.540591 2.772318 8 C 2.521577 3.226934 2.646799 3.599695 3.982793 9 H 2.209249 2.558550 3.095700 2.873942 2.666270 10 H 3.511955 4.140068 3.730950 4.485760 4.699777 11 H 2.789975 3.544101 2.459284 3.908036 4.534386 12 C 2.540591 2.758097 2.772319 1.504209 2.140919 13 C 3.599691 3.519183 3.982790 2.521577 2.646800 14 H 2.873948 3.174247 2.666278 2.209248 3.095700 15 H 4.485757 4.335586 4.699776 3.511955 3.730950 16 H 3.908029 3.738664 4.534381 2.789975 2.459285 6 7 8 9 10 6 H 0.000000 7 C 2.758098 0.000000 8 C 3.519191 1.333519 0.000000 9 H 3.174240 1.091868 2.093178 0.000000 10 H 4.335592 2.118948 1.086846 2.436602 0.000000 11 H 3.738677 2.118141 1.088507 3.076373 1.849606 12 C 2.142848 3.877878 4.884523 4.274205 5.855477 13 C 3.226937 4.884520 6.019611 5.067394 6.942204 14 H 2.558546 4.274209 5.067402 4.887138 6.104313 15 H 4.140070 5.855475 6.942204 6.104307 7.906652 16 H 3.544106 4.989069 6.228273 4.933187 7.049461 11 12 13 14 15 11 H 0.000000 12 C 4.989075 0.000000 13 C 6.228276 1.333519 0.000000 14 H 4.933197 1.091868 2.093178 0.000000 15 H 7.049464 2.118948 1.086846 2.436602 0.000000 16 H 6.611867 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560298 -0.212143 0.490101 2 1 0 -0.243594 0.053237 1.509234 3 1 0 -0.673512 -1.304073 0.470034 4 6 0 0.560299 0.212142 -0.490106 5 1 0 0.673512 1.304072 -0.470038 6 1 0 0.243595 -0.053238 -1.509238 7 6 0 -1.879456 0.441046 0.180566 8 6 0 -2.999177 -0.203169 -0.150321 9 1 0 -1.890326 1.531934 0.225526 10 1 0 -3.922395 0.326548 -0.370098 11 1 0 -3.036875 -1.289388 -0.209949 12 6 0 1.879457 -0.441046 -0.180570 13 6 0 2.999174 0.203169 0.150329 14 1 0 1.890331 -1.531933 -0.225541 15 1 0 3.922394 -0.326547 0.370104 16 1 0 3.036870 1.289388 0.209965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772902 1.3347689 1.3143450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859432546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4433D-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 -0.000015190 0.000016048 0.000036298 2 1 -0.000008596 0.000003822 -0.000002078 3 1 0.000000762 -0.000003729 -0.000008977 4 6 0.000015238 -0.000016102 -0.000036195 5 1 -0.000000769 0.000003715 0.000008977 6 1 0.000008547 -0.000003823 0.000002093 7 6 0.000022044 0.000006655 -0.000027945 8 6 -0.000014938 -0.000013623 -0.000005900 9 1 -0.000008668 -0.000001476 0.000017394 10 1 0.000009648 0.000007581 0.000010257 11 1 0.000002475 0.000005780 0.000005359 12 6 -0.000022070 -0.000006577 0.000027727 13 6 0.000014898 0.000013623 0.000005664 14 1 0.000008680 0.000001467 -0.000017249 15 1 -0.000009617 -0.000007580 -0.000010159 16 1 -0.000002444 -0.000005781 -0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036298 RMS 0.000013598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015574 RMS 0.000006612 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-7.87D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6511D-01 6.1171D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01762 Eigenvalues --- 0.03144 0.03198 0.03198 0.03335 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21612 0.21944 Eigenvalues --- 0.22000 0.22055 0.27249 0.30164 0.31462 Eigenvalues --- 0.35066 0.35330 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62901 0.68099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.09905150D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90152 0.20204 -0.13889 0.03114 0.00419 Iteration 1 RMS(Cart)= 0.00008814 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R8 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A2 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A3 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A4 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A5 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A8 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A12 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A13 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A14 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11813 0.00000 -0.00011 0.00002 -0.00009 1.11805 D6 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D7 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D8 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.10764 0.00000 -0.00018 0.00006 -0.00011 -2.10775 D11 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D12 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D13 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D14 2.06976 0.00000 -0.00012 0.00004 -0.00009 2.06967 D15 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D16 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D17 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D18 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D19 -3.08842 0.00000 0.00021 -0.00003 0.00018 -3.08824 D20 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D21 -1.04789 0.00001 0.00033 -0.00002 0.00032 -1.04757 D22 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D23 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D24 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D25 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D26 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D27 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.674178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1906 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6109 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7347 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6109 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1906 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.675 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.656 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7347 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7838 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2858 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7286 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9809 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.869 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6515 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4789 -DE/DX = 0.0 ! ! A19 A(4,12,13) 125.2858 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 58.4387 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0644 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -57.4969 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.4968 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.4388 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -180.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -120.7588 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.0403 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -3.8452 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 176.954 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 118.5884 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.6124 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -118.5878 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 60.6132 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 3.8457 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -176.9533 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 120.7594 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -60.0396 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.5639 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.7187 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3869 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8957 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.5641 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559535 0.178985 0.504022 2 1 0 0.244019 -0.159356 1.501686 3 1 0 0.668464 1.270017 0.561583 4 6 0 -0.559531 -0.178992 -0.503999 5 1 0 -0.668460 -1.270025 -0.561561 6 1 0 -0.244016 0.159349 -1.501664 7 6 0 1.881198 -0.445391 0.149050 8 6 0 2.998338 0.225086 -0.135089 9 1 0 1.896351 -1.536665 0.116409 10 1 0 3.923594 -0.284058 -0.391812 11 1 0 3.031769 1.312936 -0.117404 12 6 0 -1.881196 0.445382 -0.149027 13 6 0 -2.998331 -0.225095 0.135123 14 1 0 -1.896352 1.536658 -0.116398 15 1 0 -3.923589 0.284048 0.391844 16 1 0 -3.031760 -1.312945 0.117447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.097967 1.762684 0.000000 4 C 1.548083 2.160753 2.177858 0.000000 5 H 2.177858 2.514595 3.082309 1.097967 0.000000 6 H 2.160753 3.059390 2.514596 1.099709 1.762684 7 C 1.504209 2.142848 2.140919 2.540591 2.772318 8 C 2.521577 3.226934 2.646799 3.599695 3.982793 9 H 2.209249 2.558550 3.095700 2.873942 2.666270 10 H 3.511955 4.140068 3.730950 4.485760 4.699777 11 H 2.789975 3.544101 2.459284 3.908036 4.534386 12 C 2.540591 2.758097 2.772319 1.504209 2.140919 13 C 3.599691 3.519183 3.982790 2.521577 2.646800 14 H 2.873948 3.174247 2.666278 2.209248 3.095700 15 H 4.485757 4.335586 4.699776 3.511955 3.730950 16 H 3.908029 3.738664 4.534381 2.789975 2.459285 6 7 8 9 10 6 H 0.000000 7 C 2.758098 0.000000 8 C 3.519191 1.333519 0.000000 9 H 3.174240 1.091868 2.093178 0.000000 10 H 4.335592 2.118948 1.086846 2.436602 0.000000 11 H 3.738677 2.118141 1.088507 3.076373 1.849606 12 C 2.142848 3.877878 4.884523 4.274205 5.855477 13 C 3.226937 4.884520 6.019611 5.067394 6.942204 14 H 2.558546 4.274209 5.067402 4.887138 6.104313 15 H 4.140070 5.855475 6.942204 6.104307 7.906652 16 H 3.544106 4.989069 6.228273 4.933187 7.049461 11 12 13 14 15 11 H 0.000000 12 C 4.989075 0.000000 13 C 6.228276 1.333519 0.000000 14 H 4.933197 1.091868 2.093178 0.000000 15 H 7.049464 2.118948 1.086846 2.436602 0.000000 16 H 6.611867 2.118141 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560298 -0.212143 0.490101 2 1 0 -0.243594 0.053237 1.509234 3 1 0 -0.673512 -1.304073 0.470034 4 6 0 0.560299 0.212142 -0.490106 5 1 0 0.673512 1.304072 -0.470038 6 1 0 0.243595 -0.053238 -1.509238 7 6 0 -1.879456 0.441046 0.180566 8 6 0 -2.999177 -0.203169 -0.150321 9 1 0 -1.890326 1.531934 0.225526 10 1 0 -3.922395 0.326548 -0.370098 11 1 0 -3.036875 -1.289388 -0.209949 12 6 0 1.879457 -0.441046 -0.180570 13 6 0 2.999174 0.203169 0.150329 14 1 0 1.890331 -1.531933 -0.225541 15 1 0 3.922394 -0.326547 0.370104 16 1 0 3.036870 1.289388 0.209965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772902 1.3347689 1.3143450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054533 0.363104 0.367802 0.351928 -0.038447 -0.044004 2 H 0.363104 0.596271 -0.035495 -0.044004 -0.004591 0.006301 3 H 0.367802 -0.035495 0.597702 -0.038447 0.005350 -0.004591 4 C 0.351928 -0.044004 -0.038447 5.054533 0.367802 0.363104 5 H -0.038447 -0.004591 0.005350 0.367802 0.597702 -0.035495 6 H -0.044004 0.006301 -0.004591 0.363104 -0.035495 0.596271 7 C 0.388361 -0.032391 -0.037947 -0.041030 -0.002065 0.000502 8 C -0.032343 0.000816 -0.006775 -0.001595 0.000082 0.001651 9 H -0.056899 -0.001951 0.005400 -0.002107 0.004042 -0.000168 10 H 0.004904 -0.000207 0.000054 -0.000103 0.000005 -0.000051 11 H -0.012413 0.000154 0.007093 0.000191 0.000020 0.000066 12 C -0.041030 0.000502 -0.002065 0.388361 -0.037947 -0.032391 13 C -0.001595 0.001651 0.000082 -0.032343 -0.006775 0.000816 14 H -0.002107 -0.000168 0.004042 -0.056899 0.005400 -0.001951 15 H -0.000103 -0.000051 0.000005 0.004904 0.000054 -0.000207 16 H 0.000191 0.000066 0.000020 -0.012412 0.007093 0.000154 7 8 9 10 11 12 1 C 0.388361 -0.032343 -0.056899 0.004904 -0.012413 -0.041030 2 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.000502 3 H -0.037947 -0.006775 0.005400 0.000054 0.007093 -0.002065 4 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.388361 5 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.037947 6 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032391 7 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.003959 8 C 0.684987 5.007051 -0.047489 0.365379 0.368717 -0.000045 9 H 0.367101 -0.047489 0.610143 -0.008201 0.006120 0.000030 10 H -0.024702 0.365379 -0.008201 0.568439 -0.043773 0.000002 11 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770391 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684987 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001595 -0.002107 -0.000103 0.000191 2 H 0.001651 -0.000168 -0.000051 0.000066 3 H 0.000082 0.004042 0.000005 0.000020 4 C -0.032343 -0.056899 0.004904 -0.012412 5 H -0.006775 0.005400 0.000054 0.007093 6 H 0.000816 -0.001951 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.149994 3 H 0.137768 4 C -0.301883 5 H 0.137768 6 H 0.149994 7 C -0.041879 8 C -0.340435 9 H 0.123972 10 H 0.138254 11 H 0.134209 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 8 C -0.067972 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5345 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3128 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859432546D+02 E-N=-9.649384675322D+02 KE= 2.322230957430D+02 1|1|UNPC-CHWS-LAP80|FOpt|RB3LYP|6-31G(d)|C6H10|NHT10|30-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||hxdn anti2 6-31g||0,1|C,0.559534 5151,0.1789847853,0.5040215912|H,0.2440185688,-0.1593560167,1.50168633 14|H,0.6684636215,1.2700174104,0.5615834593|C,-0.5595313354,-0.1789919 385,-0.5039994585|H,-0.6684596547,-1.2700246567,-0.5615608857|H,-0.244 0157978,0.1593488833,-1.5016643203|C,1.8811983852,-0.4453905997,0.1490 502828|C,2.9983376965,0.2250857323,-0.1350886557|H,1.8963514183,-1.536 665488,0.1164087694|H,3.9235942233,-0.2840581798,-0.3918122402|H,3.031 7690861,1.3129359374,-0.1174039119|C,-1.8811955024,0.4453823774,-0.149 0273972|C,-2.9983313386,-0.2250949039,0.1351230412|H,-1.8963522852,1.5 366575715,-0.1163977925|H,-3.9235888296,0.2840484341,0.3918442915|H,-3 .031759771,-1.3129453483,0.1174468952||Version=EM64W-G09RevC.01|State= 1-A|HF=-234.6117104|RMSD=4.433e-009|RMSF=1.360e-005|Dipole=-0.0000009, 0.0000003,-0.0000017|Quadrupole=-0.1053088,1.8402401,-1.7349312,-0.063 4805,-0.8555981,-0.0765297|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 14 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 19:45:27 2012.