Entering Link 1 = C:\G09W\l1.exe PID= 1292. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_app4\1_5_HEXADIENE_APP4 _DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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; ----------------------------------------- 1-5 hexadiene DFT app4 6-31G optimisation ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.53723 -0.7265 -0.00376 H 1.95972 -1.59536 0.24551 H 3.59537 -0.87748 -0.10258 C 0.53129 0.81654 -0.07638 C -0.40379 -0.35776 0.28354 H 0.41961 1.6008 0.66902 H 0.2053 1.24217 -1.02148 H -0.33007 -1.12751 -0.47591 H -0.0839 -0.78814 1.2278 C -1.83415 0.11061 0.4026 C -2.81323 -0.25718 -0.39627 H -2.02986 0.80628 1.20106 H -2.65631 -0.94893 -1.20352 H -3.81277 0.11502 -0.27582 C 1.99841 0.46137 -0.1818 H 2.63836 1.29059 -0.43164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.5437 estimate D2E/DX2 ! ! R5 R(4,6) 1.0877 estimate D2E/DX2 ! ! R6 R(4,7) 1.0866 estimate D2E/DX2 ! ! R7 R(4,15) 1.5132 estimate D2E/DX2 ! ! R8 R(5,8) 1.0838 estimate D2E/DX2 ! ! R9 R(5,9) 1.0859 estimate D2E/DX2 ! ! R10 R(5,10) 1.5098 estimate D2E/DX2 ! ! R11 R(10,11) 1.3161 estimate D2E/DX2 ! ! R12 R(10,12) 1.0769 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9888 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.8175 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.1937 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.0576 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.6053 estimate D2E/DX2 ! ! A6 A(5,4,15) 115.1511 estimate D2E/DX2 ! ! A7 A(6,4,7) 106.4287 estimate D2E/DX2 ! ! A8 A(6,4,15) 108.4529 estimate D2E/DX2 ! ! A9 A(7,4,15) 108.7976 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.615 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.014 estimate D2E/DX2 ! ! A12 A(4,5,10) 110.8719 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.9258 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.8778 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4792 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.7666 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.5326 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6946 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8195 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8534 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3269 estimate D2E/DX2 ! ! A22 A(1,15,4) 126.813 estimate D2E/DX2 ! ! A23 A(1,15,16) 118.8798 estimate D2E/DX2 ! ! A24 A(4,15,16) 114.3071 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0625 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9372 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.9259 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0511 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 177.679 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -64.3898 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 56.1991 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 62.0835 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -179.9854 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -59.3965 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.17 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 57.7611 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 178.35 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 0.2233 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -179.897 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 122.6989 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -57.4214 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -121.9268 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 57.9529 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 114.5198 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -64.5724 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -6.8056 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 174.1022 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -125.1676 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 55.7402 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.9368 estimate D2E/DX2 ! ! D27 D(5,10,11,14) -179.2351 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 179.9939 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.1781 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537226 -0.726498 -0.003758 2 1 0 1.959722 -1.595356 0.245514 3 1 0 3.595365 -0.877477 -0.102576 4 6 0 0.531291 0.816541 -0.076376 5 6 0 -0.403787 -0.357755 0.283535 6 1 0 0.419611 1.600801 0.669018 7 1 0 0.205301 1.242167 -1.021481 8 1 0 -0.330067 -1.127506 -0.475910 9 1 0 -0.083898 -0.788136 1.227795 10 6 0 -1.834150 0.110614 0.402595 11 6 0 -2.813230 -0.257183 -0.396271 12 1 0 -2.029860 0.806275 1.201062 13 1 0 -2.656309 -0.948927 -1.203517 14 1 0 -3.812774 0.115018 -0.275824 15 6 0 1.998408 0.461373 -0.181800 16 1 0 2.638361 1.290586 -0.431640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072642 0.000000 3 H 1.073414 1.819848 0.000000 4 C 2.531801 2.821573 3.501276 0.000000 5 C 2.977930 2.668197 4.051223 1.543657 0.000000 6 H 3.217645 3.573054 4.101540 1.087726 2.159288 7 H 3.217029 3.568586 4.102415 1.086577 2.152628 8 H 2.933446 2.445909 3.951064 2.163535 1.083839 9 H 2.896690 2.406837 3.913419 2.157384 1.085902 10 C 4.469318 4.162748 5.541765 2.514569 1.509796 11 C 5.385323 4.998366 6.445239 3.527185 2.505527 12 H 4.965809 4.753700 6.014786 2.862071 2.200212 13 H 5.334951 4.881117 6.348276 3.814200 2.763089 14 H 6.411292 6.043086 7.476335 4.404863 3.486773 15 C 1.316458 2.101006 2.085442 1.513172 2.580319 16 H 2.064446 3.041011 2.392621 2.188761 3.533153 6 7 8 9 10 6 H 0.000000 7 H 1.741360 0.000000 8 H 3.052300 2.489903 0.000000 9 H 2.504550 3.043848 1.754532 0.000000 10 C 2.714973 2.732721 2.137049 2.133562 0.000000 11 C 3.877913 3.427895 2.632471 3.220055 1.316077 12 H 2.629496 3.182082 3.072628 2.515875 1.076938 13 H 4.412345 3.608717 2.443912 3.543223 2.092407 14 H 4.584033 4.239268 3.703127 4.120810 2.091704 15 C 2.124803 2.128365 2.834225 2.807887 3.892692 16 H 2.496104 2.504004 3.828929 3.805983 4.700174 11 12 13 14 15 11 C 0.000000 12 H 2.072700 0.000000 13 H 1.074607 3.042232 0.000000 14 H 1.073373 2.416156 1.824830 0.000000 15 C 4.869721 4.272962 4.969833 5.822254 0.000000 16 H 5.667158 4.969161 5.800409 6.559221 1.076826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537226 -0.726498 -0.003758 2 1 0 1.959722 -1.595356 0.245514 3 1 0 3.595365 -0.877477 -0.102576 4 6 0 0.531291 0.816541 -0.076376 5 6 0 -0.403787 -0.357755 0.283535 6 1 0 0.419611 1.600801 0.669018 7 1 0 0.205301 1.242167 -1.021481 8 1 0 -0.330067 -1.127506 -0.475910 9 1 0 -0.083898 -0.788136 1.227795 10 6 0 -1.834150 0.110614 0.402595 11 6 0 -2.813230 -0.257183 -0.396271 12 1 0 -2.029860 0.806275 1.201062 13 1 0 -2.656309 -0.948927 -1.203517 14 1 0 -3.812774 0.115018 -0.275824 15 6 0 1.998408 0.461373 -0.181800 16 1 0 2.638361 1.290586 -0.431640 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5492902 1.5418683 1.4520396 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 215.3668859925 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=19758930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608649582 A.U. after 13 cycles Convg = 0.5559D-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 -- -10.18504 -10.18290 -10.18227 -10.18187 -10.16978 Alpha occ. eigenvalues -- -10.16860 -0.81087 -0.76972 -0.70961 -0.64118 Alpha occ. eigenvalues -- -0.55786 -0.53953 -0.47789 -0.46290 -0.43271 Alpha occ. eigenvalues -- -0.42607 -0.39987 -0.35889 -0.35813 -0.34339 Alpha occ. eigenvalues -- -0.32712 -0.25535 -0.25227 Alpha virt. eigenvalues -- 0.02886 0.03210 0.10788 0.12402 0.13111 Alpha virt. eigenvalues -- 0.14210 0.15470 0.17350 0.18870 0.19392 Alpha virt. eigenvalues -- 0.20198 0.21840 0.23090 0.30301 0.31120 Alpha virt. eigenvalues -- 0.37763 0.38051 0.49784 0.50602 0.53028 Alpha virt. eigenvalues -- 0.54920 0.56510 0.57280 0.62426 0.63919 Alpha virt. eigenvalues -- 0.65516 0.67425 0.68267 0.68331 0.70513 Alpha virt. eigenvalues -- 0.71461 0.76489 0.84005 0.86259 0.87122 Alpha virt. eigenvalues -- 0.88059 0.89820 0.90702 0.91608 0.94428 Alpha virt. eigenvalues -- 0.95248 0.96959 0.99079 1.04519 1.08559 Alpha virt. eigenvalues -- 1.12678 1.16616 1.21609 1.25559 1.35487 Alpha virt. eigenvalues -- 1.43984 1.48033 1.51076 1.60716 1.64521 Alpha virt. eigenvalues -- 1.70633 1.73293 1.78695 1.88531 1.90042 Alpha virt. eigenvalues -- 1.92560 1.93873 1.98840 2.03059 2.06145 Alpha virt. eigenvalues -- 2.11028 2.14608 2.18085 2.25609 2.32349 Alpha virt. eigenvalues -- 2.34312 2.37607 2.47284 2.49032 2.49273 Alpha virt. eigenvalues -- 2.55928 2.61274 2.78800 2.81344 2.93136 Alpha virt. eigenvalues -- 2.94835 4.11437 4.14104 4.20470 4.28105 Alpha virt. eigenvalues -- 4.39547 4.54762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992925 0.369748 0.365785 -0.044601 -0.008248 0.000753 2 H 0.369748 0.570893 -0.046314 -0.015989 0.006723 0.000227 3 H 0.365785 -0.046314 0.573089 0.006002 -0.000043 -0.000166 4 C -0.044601 -0.015989 0.006002 5.051812 0.368662 0.366010 5 C -0.008248 0.006723 -0.000043 0.368662 5.019974 -0.040371 6 H 0.000753 0.000227 -0.000166 0.366010 -0.040371 0.600643 7 H 0.000491 0.000217 -0.000158 0.363646 -0.037895 -0.039456 8 H 0.001947 0.001614 -0.000022 -0.035062 0.371270 0.005864 9 H 0.001994 0.001712 -0.000024 -0.041782 0.368472 -0.005642 10 C 0.000500 -0.000020 -0.000006 -0.043342 0.394524 -0.002433 11 C -0.000002 -0.000002 0.000000 -0.002554 -0.033432 0.000170 12 H 0.000000 0.000006 0.000000 -0.001921 -0.056882 0.004159 13 H -0.000001 0.000001 0.000000 0.000256 -0.013617 0.000027 14 H 0.000000 0.000000 0.000000 -0.000104 0.005342 0.000004 15 C 0.705195 -0.034381 -0.024174 0.378962 -0.037725 -0.034312 16 H -0.049646 0.006622 -0.009782 -0.052241 0.004089 -0.001222 7 8 9 10 11 12 1 C 0.000491 0.001947 0.001994 0.000500 -0.000002 0.000000 2 H 0.000217 0.001614 0.001712 -0.000020 -0.000002 0.000006 3 H -0.000158 -0.000022 -0.000024 -0.000006 0.000000 0.000000 4 C 0.363646 -0.035062 -0.041782 -0.043342 -0.002554 -0.001921 5 C -0.037895 0.371270 0.368472 0.394524 -0.033432 -0.056882 6 H -0.039456 0.005864 -0.005642 -0.002433 0.000170 0.004159 7 H 0.589832 -0.006038 0.006327 0.000291 0.002006 -0.000144 8 H -0.006038 0.588105 -0.039003 -0.038219 -0.006757 0.005442 9 H 0.006327 -0.039003 0.595800 -0.033303 0.001593 -0.002559 10 C 0.000291 -0.038219 -0.033303 4.759198 0.696312 0.368272 11 C 0.002006 -0.006757 0.001593 0.696312 4.994117 -0.049099 12 H -0.000144 0.005442 -0.002559 0.368272 -0.049099 0.611192 13 H 0.000132 0.007068 0.000187 -0.035238 0.370497 0.006654 14 H -0.000065 0.000050 -0.000228 -0.024947 0.366690 -0.008984 15 C -0.033007 -0.002232 -0.002273 0.003974 0.000013 -0.000031 16 H -0.001116 -0.000001 -0.000003 -0.000122 -0.000001 0.000002 13 14 15 16 1 C -0.000001 0.000000 0.705195 -0.049646 2 H 0.000001 0.000000 -0.034381 0.006622 3 H 0.000000 0.000000 -0.024174 -0.009782 4 C 0.000256 -0.000104 0.378962 -0.052241 5 C -0.013617 0.005342 -0.037725 0.004089 6 H 0.000027 0.000004 -0.034312 -0.001222 7 H 0.000132 -0.000065 -0.033007 -0.001116 8 H 0.007068 0.000050 -0.002232 -0.000001 9 H 0.000187 -0.000228 -0.002273 -0.000003 10 C -0.035238 -0.024947 0.003974 -0.000122 11 C 0.370497 0.366690 0.000013 -0.000001 12 H 0.006654 -0.008984 -0.000031 0.000002 13 H 0.575084 -0.045655 -0.000014 0.000000 14 H -0.045655 0.570842 0.000003 0.000000 15 C -0.000014 0.000003 4.771904 0.366847 16 H 0.000000 0.000000 0.366847 0.613111 Mulliken atomic charges: 1 1 C -0.336838 2 H 0.138941 3 H 0.135813 4 C -0.297754 5 C -0.310844 6 H 0.145745 7 H 0.154939 8 H 0.145974 9 H 0.148733 10 C -0.045438 11 C -0.339550 12 H 0.123894 13 H 0.134619 14 H 0.137052 15 C -0.058747 16 H 0.123462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062084 4 C 0.002929 5 C -0.016136 10 C 0.078455 11 C -0.067878 15 C 0.064715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 848.9749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0436 Y= 0.3069 Z= 0.0773 Tot= 0.3195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9719 YY= -37.2651 ZZ= -38.7316 XY= -0.1535 XZ= -0.0976 YZ= 0.6875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0176 YY= 0.7244 ZZ= -0.7420 XY= -0.1535 XZ= -0.0976 YZ= 0.6875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8314 YYY= 0.3251 ZZZ= 0.7210 XYY= 3.5342 XXY= 2.4120 XXZ= -2.6555 XZZ= -3.3165 YZZ= 0.5949 YYZ= 0.0288 XYZ= -3.9470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.4832 YYYY= -143.7935 ZZZZ= -81.3698 XXXY= -10.7702 XXXZ= -1.0959 YYYX= 0.2233 YYYZ= 0.9883 ZZZX= 0.3409 ZZZY= 1.1060 XXYY= -180.6431 XXZZ= -179.9467 YYZZ= -36.3040 XXYZ= 4.5983 YYXZ= 0.6365 ZZXY= 1.8689 N-N= 2.153668859925D+02 E-N=-9.729324161303D+02 KE= 2.324951546214D+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 0.005650653 -0.009797543 0.001313378 2 1 -0.005685422 -0.008138643 0.002401329 3 1 0.009702950 -0.001505792 -0.000877691 4 6 0.006127371 -0.014493940 0.002782099 5 6 -0.005255935 0.014668210 -0.001967920 6 1 -0.001214838 0.007092244 0.004456518 7 1 -0.002635073 0.004773341 -0.006509757 8 1 0.000554432 -0.006551619 -0.005187218 9 1 0.003062523 -0.004077915 0.006899926 10 6 0.019672041 -0.003532218 0.004996219 11 6 -0.009629357 -0.002452648 -0.006218741 12 1 -0.002159274 0.006795990 0.007403360 13 1 0.001495148 -0.006508262 -0.007465635 14 1 -0.009396211 0.003420675 0.000908846 15 6 -0.016601271 0.012551593 -0.000539192 16 1 0.006312262 0.007756528 -0.002395523 ------------------------------------------------------------------- Cartesian Forces: Max 0.019672041 RMS 0.007257891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022352044 RMS 0.005288911 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 0.00592 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09044 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21989 Eigenvalues --- 0.22000 0.22000 0.28197 0.31034 0.31371 Eigenvalues --- 0.35077 0.35211 0.35291 0.35534 0.36367 Eigenvalues --- 0.36381 0.36654 0.36802 0.36807 0.36898 Eigenvalues --- 0.62822 0.62919 RFO step: Lambda=-4.22204856D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02156022 RMS(Int)= 0.00009211 Iteration 2 RMS(Cart)= 0.00010412 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.01021 0.00000 0.02737 0.02737 2.05437 R2 2.02846 0.00986 0.00000 0.02648 0.02648 2.05494 R3 2.48774 0.02189 0.00000 0.03461 0.03461 2.52235 R4 2.91709 -0.00049 0.00000 -0.00171 -0.00171 2.91538 R5 2.05550 0.00829 0.00000 0.02336 0.02336 2.07887 R6 2.05333 0.00832 0.00000 0.02335 0.02335 2.07668 R7 2.85948 -0.00080 0.00000 -0.00254 -0.00254 2.85694 R8 2.04816 0.00833 0.00000 0.02316 0.02316 2.07132 R9 2.05206 0.00852 0.00000 0.02385 0.02385 2.07591 R10 2.85310 -0.00072 0.00000 -0.00227 -0.00227 2.85083 R11 2.48703 0.02235 0.00000 0.03529 0.03529 2.52231 R12 2.03512 0.01027 0.00000 0.02791 0.02791 2.06303 R13 2.03071 0.01002 0.00000 0.02702 0.02702 2.05774 R14 2.02838 0.01004 0.00000 0.02696 0.02696 2.05534 R15 2.03491 0.01028 0.00000 0.02793 0.02793 2.06284 A1 2.02439 0.00007 0.00000 0.00043 0.00043 2.02481 A2 2.14357 -0.00040 0.00000 -0.00241 -0.00241 2.14116 A3 2.11523 0.00032 0.00000 0.00198 0.00198 2.11721 A4 1.90341 0.00010 0.00000 0.00301 0.00299 1.90640 A5 1.89552 0.00003 0.00000 0.00249 0.00246 1.89798 A6 2.00977 0.00142 0.00000 0.01008 0.01003 2.01979 A7 1.85753 -0.00086 0.00000 -0.01757 -0.01757 1.83996 A8 1.89286 -0.00046 0.00000 -0.00040 -0.00044 1.89242 A9 1.89888 -0.00039 0.00000 0.00007 0.00002 1.89890 A10 1.91314 -0.00030 0.00000 0.00175 0.00171 1.91485 A11 1.90265 -0.00117 0.00000 -0.00601 -0.00604 1.89661 A12 1.93508 0.00315 0.00000 0.01721 0.01717 1.95225 A13 1.88366 -0.00013 0.00000 -0.01108 -0.01110 1.87256 A14 1.91773 -0.00115 0.00000 -0.00325 -0.00332 1.91441 A15 1.91077 -0.00049 0.00000 0.00059 0.00059 1.91137 A16 2.17759 0.00168 0.00000 0.00750 0.00749 2.18508 A17 2.01642 -0.00049 0.00000 -0.00162 -0.00162 2.01481 A18 2.08906 -0.00119 0.00000 -0.00591 -0.00591 2.08315 A19 2.12615 -0.00022 0.00000 -0.00133 -0.00133 2.12482 A20 2.12674 0.00033 0.00000 0.00204 0.00204 2.12878 A21 2.03029 -0.00012 0.00000 -0.00071 -0.00071 2.02958 A22 2.21330 0.00064 0.00000 0.00284 0.00284 2.21615 A23 2.07484 -0.00058 0.00000 -0.00302 -0.00302 2.07182 A24 1.99504 -0.00006 0.00000 0.00018 0.00018 1.99522 D1 -0.00109 -0.00002 0.00000 -0.00045 -0.00045 -0.00154 D2 -3.14050 -0.00004 0.00000 -0.00111 -0.00111 3.14158 D3 3.14030 0.00001 0.00000 0.00054 0.00054 3.14084 D4 0.00089 0.00000 0.00000 -0.00012 -0.00012 0.00077 D5 3.10108 -0.00002 0.00000 -0.00368 -0.00368 3.09740 D6 -1.12381 -0.00104 0.00000 -0.01960 -0.01960 -1.14341 D7 0.98086 -0.00043 0.00000 -0.01198 -0.01201 0.96884 D8 1.08356 0.00094 0.00000 0.01420 0.01423 1.09779 D9 -3.14134 -0.00008 0.00000 -0.00171 -0.00169 3.14016 D10 -1.03666 0.00053 0.00000 0.00591 0.00590 -1.03077 D11 -1.05016 0.00045 0.00000 0.00521 0.00522 -1.04494 D12 1.00812 -0.00057 0.00000 -0.01070 -0.01069 0.99743 D13 3.11280 0.00004 0.00000 -0.00308 -0.00311 3.10969 D14 0.00390 -0.00004 0.00000 -0.00297 -0.00297 0.00093 D15 -3.13979 -0.00003 0.00000 -0.00234 -0.00234 3.14105 D16 2.14150 0.00071 0.00000 0.00765 0.00765 2.14915 D17 -1.00219 0.00072 0.00000 0.00829 0.00828 -0.99391 D18 -2.12802 -0.00076 0.00000 -0.01329 -0.01329 -2.14132 D19 1.01147 -0.00075 0.00000 -0.01266 -0.01266 0.99881 D20 1.99875 0.00033 0.00000 0.01254 0.01252 2.01127 D21 -1.12700 0.00038 0.00000 0.01486 0.01485 -1.11215 D22 -0.11878 -0.00059 0.00000 0.00124 0.00124 -0.11754 D23 3.03866 -0.00054 0.00000 0.00356 0.00357 3.04222 D24 -2.18459 0.00055 0.00000 0.01634 0.01635 -2.16823 D25 0.97285 0.00060 0.00000 0.01867 0.01868 0.99153 D26 0.01635 0.00008 0.00000 0.00285 0.00284 0.01919 D27 -3.12824 0.00009 0.00000 0.00313 0.00313 -3.12512 D28 3.14149 0.00004 0.00000 0.00047 0.00047 -3.14123 D29 -0.00311 0.00005 0.00000 0.00076 0.00076 -0.00235 Item Value Threshold Converged? Maximum Force 0.022352 0.000450 NO RMS Force 0.005289 0.000300 NO Maximum Displacement 0.075255 0.001800 NO RMS Displacement 0.021534 0.001200 NO Predicted change in Energy=-2.137812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556033 -0.737686 -0.000267 2 1 0 1.971195 -1.619076 0.250638 3 1 0 3.628360 -0.889022 -0.098804 4 6 0 0.539921 0.819364 -0.075257 5 6 0 -0.407223 -0.346409 0.276836 6 1 0 0.426985 1.616882 0.674015 7 1 0 0.214734 1.263708 -1.026292 8 1 0 -0.334214 -1.126506 -0.489675 9 1 0 -0.080149 -0.790536 1.226850 10 6 0 -1.839272 0.111439 0.401228 11 6 0 -2.839976 -0.266806 -0.396947 12 1 0 -2.036594 0.820378 1.207641 13 1 0 -2.687026 -0.971748 -1.212656 14 1 0 -3.852597 0.108726 -0.268364 15 6 0 2.006033 0.465289 -0.179050 16 1 0 2.655000 1.306540 -0.429531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087123 0.000000 3 H 1.087427 1.844257 0.000000 4 C 2.548477 2.846181 3.529531 0.000000 5 C 3.001794 2.697637 4.089189 1.542750 0.000000 6 H 3.245225 3.610437 4.138309 1.100089 2.169830 7 H 3.246535 3.609176 4.140933 1.098934 2.162741 8 H 2.957064 2.470951 3.988880 2.173077 1.096093 9 H 2.908276 2.418157 3.939556 2.161422 1.098523 10 C 4.494543 4.187723 5.580856 2.527599 1.508596 11 C 5.431021 5.039382 6.505029 3.564681 2.525590 12 H 4.997882 4.788441 6.059748 2.878238 2.209669 13 H 5.386496 4.925372 6.413393 3.861988 2.794126 14 H 6.469840 6.096821 7.549104 4.453820 3.517811 15 C 1.334771 2.128479 2.114839 1.511828 2.586598 16 H 2.091154 3.080496 2.424315 2.199184 3.550832 6 7 8 9 10 6 H 0.000000 7 H 1.749521 0.000000 8 H 3.075674 2.510462 0.000000 9 H 2.521601 3.063254 1.767451 0.000000 10 C 2.734354 2.753993 2.142759 2.142364 0.000000 11 C 3.920239 3.474161 2.650759 3.244634 1.334751 12 H 2.643558 3.202417 3.093434 2.534381 1.091710 13 H 4.467393 3.667725 2.466248 3.574889 2.120520 14 H 4.634376 4.295535 3.735478 4.156405 2.121754 15 C 2.132434 2.136362 2.847288 2.811726 3.904907 16 H 2.505629 2.512540 3.854702 3.823921 4.724078 11 12 13 14 15 11 C 0.000000 12 H 2.098116 0.000000 13 H 1.088907 3.081008 0.000000 14 H 1.087640 2.445998 1.848694 0.000000 15 C 4.905837 4.288569 5.015797 5.870150 0.000000 16 H 5.715876 4.992769 5.860130 6.618879 1.091606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555698 -0.738727 0.001904 2 1 0 1.970742 -1.618049 0.259696 3 1 0 3.627829 -0.891279 -0.096890 4 6 0 0.540253 0.818757 -0.081509 5 6 0 -0.407023 -0.344052 0.279905 6 1 0 0.428629 1.621559 0.662297 7 1 0 0.214108 1.256591 -1.035232 8 1 0 -0.335338 -1.129534 -0.481213 9 1 0 -0.078993 -0.781677 1.232603 10 6 0 -1.838695 0.115364 0.402849 11 6 0 -2.840566 -0.267967 -0.391425 12 1 0 -2.034677 0.830030 1.204518 13 1 0 -2.688965 -0.978680 -1.202365 14 1 0 -3.852845 0.108957 -0.264230 15 6 0 2.006063 0.463239 -0.184623 16 1 0 2.655129 1.302394 -0.441789 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4001173 1.5205638 1.4308503 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 213.7806137569 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=19758930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610710474 A.U. after 11 cycles Convg = 0.4772D-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 0.000182780 0.000761005 -0.000142058 2 1 -0.000145141 0.000471137 -0.000108827 3 1 -0.000440667 0.000333674 -0.000012251 4 6 0.001625118 -0.003885968 0.000579509 5 6 -0.001592333 0.003347725 -0.000790773 6 1 -0.000261934 0.000846190 -0.000007367 7 1 -0.000144920 0.000893413 -0.000265187 8 1 0.000309342 -0.000561086 -0.000049479 9 1 0.000182337 -0.000724571 0.000290405 10 6 0.001263227 -0.001456335 -0.001012462 11 6 0.000377720 0.000530693 0.000951072 12 1 -0.000691488 0.000196603 -0.000298044 13 1 0.000292726 0.000202024 0.000279413 14 1 0.000540901 -0.000113695 0.000266633 15 6 -0.001786480 -0.000365152 0.000296373 16 1 0.000288812 -0.000475657 0.000023042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885968 RMS 0.000993196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002017115 RMS 0.000579012 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=-2.14D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3649D-01 Trust test= 9.64D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00635 0.01681 0.01706 Eigenvalues --- 0.03194 0.03194 0.03199 0.03200 0.03671 Eigenvalues --- 0.04128 0.05204 0.05373 0.09206 0.09851 Eigenvalues --- 0.12746 0.13173 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21814 0.21969 Eigenvalues --- 0.22000 0.22007 0.28020 0.30505 0.31250 Eigenvalues --- 0.34694 0.35141 0.35260 0.35498 0.36361 Eigenvalues --- 0.36430 0.36683 0.36804 0.36872 0.37945 Eigenvalues --- 0.62857 0.66921 RFO step: Lambda=-9.60561342D-05 EMin= 2.30006989D-03 Quartic linear search produced a step of -0.00979. Iteration 1 RMS(Cart)= 0.01021897 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00006495 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05437 -0.00033 -0.00027 -0.00005 -0.00032 2.05405 R2 2.05494 -0.00048 -0.00026 -0.00049 -0.00075 2.05419 R3 2.52235 -0.00161 -0.00034 -0.00149 -0.00183 2.52052 R4 2.91538 -0.00158 0.00002 -0.00561 -0.00559 2.90979 R5 2.07887 0.00064 -0.00023 0.00250 0.00227 2.08114 R6 2.07668 0.00063 -0.00023 0.00248 0.00225 2.07894 R7 2.85694 -0.00202 0.00002 -0.00651 -0.00649 2.85046 R8 2.07132 0.00045 -0.00023 0.00197 0.00174 2.07306 R9 2.07591 0.00060 -0.00023 0.00240 0.00216 2.07807 R10 2.85083 -0.00187 0.00002 -0.00598 -0.00595 2.84488 R11 2.52231 -0.00197 -0.00035 -0.00204 -0.00238 2.51993 R12 2.06303 0.00003 -0.00027 0.00093 0.00065 2.06369 R13 2.05774 -0.00030 -0.00026 0.00002 -0.00025 2.05749 R14 2.05534 -0.00051 -0.00026 -0.00056 -0.00083 2.05451 R15 2.06284 -0.00020 -0.00027 0.00030 0.00002 2.06286 A1 2.02481 0.00045 0.00000 0.00279 0.00278 2.02760 A2 2.14116 -0.00034 0.00002 -0.00215 -0.00213 2.13903 A3 2.11721 -0.00011 -0.00002 -0.00063 -0.00065 2.11656 A4 1.90640 0.00011 -0.00003 0.00099 0.00097 1.90737 A5 1.89798 0.00031 -0.00002 0.00297 0.00294 1.90092 A6 2.01979 -0.00008 -0.00010 0.00129 0.00118 2.02098 A7 1.83996 -0.00042 0.00017 -0.00729 -0.00711 1.83285 A8 1.89242 0.00007 0.00000 0.00067 0.00067 1.89309 A9 1.89890 -0.00004 0.00000 0.00048 0.00048 1.89937 A10 1.91485 -0.00015 -0.00002 0.00027 0.00025 1.91509 A11 1.89661 -0.00009 0.00006 -0.00053 -0.00047 1.89615 A12 1.95225 0.00068 -0.00017 0.00493 0.00476 1.95700 A13 1.87256 -0.00020 0.00011 -0.00590 -0.00580 1.86676 A14 1.91441 -0.00005 0.00003 0.00160 0.00162 1.91603 A15 1.91137 -0.00022 -0.00001 -0.00086 -0.00087 1.91050 A16 2.18508 0.00005 -0.00007 0.00046 0.00038 2.18547 A17 2.01481 0.00075 0.00002 0.00466 0.00468 2.01948 A18 2.08315 -0.00080 0.00006 -0.00508 -0.00502 2.07814 A19 2.12482 -0.00025 0.00001 -0.00161 -0.00160 2.12322 A20 2.12878 -0.00019 -0.00002 -0.00110 -0.00112 2.12766 A21 2.02958 0.00044 0.00001 0.00270 0.00271 2.03229 A22 2.21615 -0.00003 -0.00003 -0.00004 -0.00007 2.21607 A23 2.07182 -0.00052 0.00003 -0.00334 -0.00331 2.06851 A24 1.99522 0.00055 0.00000 0.00338 0.00338 1.99860 D1 -0.00154 0.00002 0.00000 0.00059 0.00059 -0.00095 D2 3.14158 0.00003 0.00001 0.00083 0.00084 -3.14077 D3 3.14084 0.00000 -0.00001 0.00008 0.00008 3.14091 D4 0.00077 0.00001 0.00000 0.00032 0.00032 0.00109 D5 3.09740 0.00008 0.00004 -0.00257 -0.00253 3.09487 D6 -1.14341 -0.00030 0.00019 -0.00981 -0.00962 -1.15303 D7 0.96884 -0.00021 0.00012 -0.00810 -0.00799 0.96086 D8 1.09779 0.00035 -0.00014 0.00394 0.00381 1.10160 D9 3.14016 -0.00003 0.00002 -0.00330 -0.00328 3.13688 D10 -1.03077 0.00006 -0.00006 -0.00159 -0.00165 -1.03242 D11 -1.04494 0.00021 -0.00005 0.00004 -0.00001 -1.04495 D12 0.99743 -0.00017 0.00010 -0.00721 -0.00710 0.99033 D13 3.10969 -0.00007 0.00003 -0.00550 -0.00547 3.10422 D14 0.00093 0.00005 0.00003 -0.00031 -0.00028 0.00065 D15 3.14105 0.00005 0.00002 -0.00055 -0.00052 3.14053 D16 2.14915 0.00020 -0.00007 0.00244 0.00237 2.15152 D17 -0.99391 0.00020 -0.00008 0.00221 0.00213 -0.99178 D18 -2.14132 -0.00027 0.00013 -0.00553 -0.00540 -2.14672 D19 0.99881 -0.00027 0.00012 -0.00577 -0.00564 0.99316 D20 2.01127 0.00015 -0.00012 0.01961 0.01949 2.03076 D21 -1.11215 0.00011 -0.00015 0.01686 0.01672 -1.09543 D22 -0.11754 -0.00008 -0.00001 0.01483 0.01482 -0.10272 D23 3.04222 -0.00012 -0.00003 0.01209 0.01205 3.05427 D24 -2.16823 0.00033 -0.00016 0.02156 0.02141 -2.14682 D25 0.99153 0.00029 -0.00018 0.01882 0.01863 1.01017 D26 0.01919 -0.00007 -0.00003 -0.00262 -0.00264 0.01655 D27 -3.12512 -0.00015 -0.00003 -0.00510 -0.00512 -3.13024 D28 -3.14123 -0.00001 0.00000 0.00032 0.00031 -3.14091 D29 -0.00235 -0.00009 -0.00001 -0.00216 -0.00217 -0.00452 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.025320 0.001800 NO RMS Displacement 0.010221 0.001200 NO Predicted change in Energy=-4.868072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552058 -0.738859 0.001997 2 1 0 1.962502 -1.618562 0.246977 3 1 0 3.624158 -0.891329 -0.092793 4 6 0 0.543178 0.820830 -0.075891 5 6 0 -0.407330 -0.340926 0.267358 6 1 0 0.428275 1.618618 0.674559 7 1 0 0.223225 1.274674 -1.025594 8 1 0 -0.333619 -1.119347 -0.502101 9 1 0 -0.080663 -0.794228 1.214498 10 6 0 -1.836409 0.114681 0.395892 11 6 0 -2.840980 -0.273447 -0.390487 12 1 0 -2.035281 0.830315 1.196455 13 1 0 -2.690295 -0.985147 -1.200554 14 1 0 -3.853470 0.098801 -0.255195 15 6 0 2.005657 0.464978 -0.174797 16 1 0 2.660205 1.303485 -0.419959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.087029 1.845376 0.000000 4 C 2.544464 2.840662 3.524800 0.000000 5 C 2.997789 2.692373 4.084795 1.539792 0.000000 6 H 3.243530 3.607771 4.135496 1.101291 2.168838 7 H 3.245569 3.607677 4.138603 1.100127 2.163212 8 H 2.953983 2.466274 3.985415 2.171339 1.097014 9 H 2.899042 2.406273 3.929903 2.159327 1.099667 10 C 4.488020 4.178281 5.573927 2.526590 1.505446 11 C 5.427293 5.028831 6.501417 3.570565 2.521898 12 H 4.993267 4.783386 6.054377 2.875310 2.210261 13 H 5.384148 4.913765 6.411573 3.870629 2.789573 14 H 6.465185 6.084985 7.544645 4.459147 3.513162 15 C 1.333804 2.126240 2.113253 1.508396 2.582148 16 H 2.088279 3.077328 2.419391 2.198441 3.547712 6 7 8 9 10 6 H 0.000000 7 H 1.746671 0.000000 8 H 3.075949 2.513057 0.000000 9 H 2.524357 3.064428 1.765333 0.000000 10 C 2.732815 2.758314 2.141866 2.139831 0.000000 11 C 3.924572 3.491331 2.648559 3.235204 1.333491 12 H 2.638732 3.199345 3.095469 2.541653 1.092055 13 H 4.474497 3.691342 2.461660 3.560774 2.118344 14 H 4.637632 4.312266 3.732854 4.146272 2.119600 15 C 2.130827 2.134602 2.844192 2.805080 3.899983 16 H 2.505751 2.511273 3.852252 3.818927 4.722119 11 12 13 14 15 11 C 0.000000 12 H 2.094237 0.000000 13 H 1.088776 3.077434 0.000000 14 H 1.087202 2.438896 1.849763 0.000000 15 C 4.907310 4.282872 5.020658 5.871109 0.000000 16 H 5.722816 4.988414 5.871543 6.626189 1.091618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550902 -0.742666 0.007467 2 1 0 1.960390 -1.618508 0.263717 3 1 0 3.622633 -0.897875 -0.087066 4 6 0 0.544251 0.819035 -0.085988 5 6 0 -0.407491 -0.337127 0.272393 6 1 0 0.431649 1.625836 0.655116 7 1 0 0.223583 1.262074 -1.040539 8 1 0 -0.336080 -1.124726 -0.487890 9 1 0 -0.080111 -0.779665 1.224365 10 6 0 -1.835695 0.122138 0.397592 11 6 0 -2.842003 -0.273760 -0.382669 12 1 0 -2.032316 0.847514 1.189903 13 1 0 -2.693578 -0.995241 -1.184459 14 1 0 -3.853734 0.101601 -0.250328 15 6 0 2.006048 0.459818 -0.182794 16 1 0 2.661491 1.294365 -0.438831 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4452148 1.5231653 1.4315913 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 213.9684212779 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=19758930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610772872 A.U. after 10 cycles Convg = 0.5105D-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 0.000236586 -0.000160662 0.000003984 2 1 0.000088871 0.000203661 -0.000057548 3 1 -0.000246304 0.000100531 0.000012485 4 6 0.000422905 -0.000986809 0.000231606 5 6 -0.000349400 0.001034902 -0.000145330 6 1 -0.000098324 0.000176391 -0.000079140 7 1 -0.000037615 0.000222963 0.000031916 8 1 0.000017591 -0.000058664 0.000079268 9 1 0.000020223 -0.000244506 -0.000005102 10 6 0.000399190 -0.000305627 -0.000093781 11 6 -0.000283616 -0.000107836 0.000088558 12 1 -0.000094573 0.000036642 -0.000232914 13 1 0.000034816 0.000175755 0.000114885 14 1 0.000241666 -0.000080215 0.000061195 15 6 -0.000352201 0.000213369 -0.000037805 16 1 0.000000184 -0.000219894 0.000027724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034902 RMS 0.000272158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000397195 RMS 0.000137105 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= -6.24D-05 DEPred=-4.87D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 5.06D-02 DXNew= 5.6591D-01 1.5192D-01 Trust test= 1.28D+00 RLast= 5.06D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00525 0.00592 0.01676 0.01695 Eigenvalues --- 0.03159 0.03194 0.03194 0.03206 0.03651 Eigenvalues --- 0.04092 0.04733 0.05331 0.09222 0.09872 Eigenvalues --- 0.12796 0.13171 0.15464 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.21109 0.21972 Eigenvalues --- 0.22000 0.22140 0.27836 0.31034 0.31243 Eigenvalues --- 0.34817 0.35147 0.35259 0.35543 0.36371 Eigenvalues --- 0.36449 0.36686 0.36806 0.36869 0.37565 Eigenvalues --- 0.62857 0.67516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.91550634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40221 -0.40221 Iteration 1 RMS(Cart)= 0.01042714 RMS(Int)= 0.00004785 Iteration 2 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 -0.00022 -0.00013 -0.00050 -0.00063 2.05341 R2 2.05419 -0.00026 -0.00030 -0.00052 -0.00082 2.05337 R3 2.52052 -0.00010 -0.00073 0.00065 -0.00009 2.52043 R4 2.90979 -0.00037 -0.00225 -0.00020 -0.00245 2.90734 R5 2.08114 0.00008 0.00091 -0.00011 0.00080 2.08194 R6 2.07894 0.00007 0.00091 -0.00015 0.00076 2.07969 R7 2.85046 -0.00029 -0.00261 0.00056 -0.00204 2.84841 R8 2.07306 -0.00001 0.00070 -0.00035 0.00035 2.07341 R9 2.07807 0.00010 0.00087 -0.00001 0.00086 2.07893 R10 2.84488 -0.00037 -0.00239 0.00007 -0.00233 2.84255 R11 2.51993 -0.00014 -0.00096 0.00072 -0.00024 2.51969 R12 2.06369 -0.00013 0.00026 -0.00044 -0.00017 2.06351 R13 2.05749 -0.00019 -0.00010 -0.00042 -0.00052 2.05697 R14 2.05451 -0.00025 -0.00033 -0.00044 -0.00077 2.05374 R15 2.06286 -0.00018 0.00001 -0.00042 -0.00042 2.06244 A1 2.02760 0.00007 0.00112 -0.00020 0.00092 2.02852 A2 2.13903 -0.00001 -0.00086 0.00051 -0.00035 2.13868 A3 2.11656 -0.00006 -0.00026 -0.00031 -0.00057 2.11598 A4 1.90737 -0.00004 0.00039 -0.00026 0.00013 1.90750 A5 1.90092 0.00002 0.00118 -0.00038 0.00080 1.90172 A6 2.02098 0.00017 0.00048 0.00157 0.00205 2.02302 A7 1.83285 -0.00010 -0.00286 -0.00138 -0.00424 1.82861 A8 1.89309 -0.00001 0.00027 0.00044 0.00070 1.89379 A9 1.89937 -0.00007 0.00019 -0.00029 -0.00010 1.89927 A10 1.91509 -0.00003 0.00010 0.00037 0.00046 1.91555 A11 1.89615 -0.00009 -0.00019 -0.00010 -0.00029 1.89586 A12 1.95700 0.00040 0.00191 0.00202 0.00393 1.96093 A13 1.86676 -0.00005 -0.00233 -0.00121 -0.00354 1.86322 A14 1.91603 -0.00015 0.00065 -0.00126 -0.00061 1.91542 A15 1.91050 -0.00010 -0.00035 0.00003 -0.00032 1.91018 A16 2.18547 0.00015 0.00015 0.00090 0.00105 2.18652 A17 2.01948 0.00009 0.00188 -0.00046 0.00142 2.02090 A18 2.07814 -0.00023 -0.00202 -0.00043 -0.00245 2.07569 A19 2.12322 -0.00002 -0.00064 0.00031 -0.00033 2.12289 A20 2.12766 -0.00007 -0.00045 -0.00024 -0.00069 2.12697 A21 2.03229 0.00009 0.00109 -0.00006 0.00103 2.03332 A22 2.21607 0.00016 -0.00003 0.00105 0.00102 2.21709 A23 2.06851 -0.00022 -0.00133 -0.00079 -0.00212 2.06639 A24 1.99860 0.00006 0.00136 -0.00026 0.00110 1.99970 D1 -0.00095 0.00000 0.00024 -0.00001 0.00023 -0.00072 D2 -3.14077 0.00000 0.00034 -0.00002 0.00031 -3.14046 D3 3.14091 0.00001 0.00003 0.00023 0.00026 3.14117 D4 0.00109 0.00001 0.00013 0.00021 0.00034 0.00143 D5 3.09487 -0.00001 -0.00102 0.00503 0.00401 3.09888 D6 -1.15303 -0.00013 -0.00387 0.00373 -0.00014 -1.15318 D7 0.96086 -0.00006 -0.00321 0.00500 0.00178 0.96264 D8 1.10160 0.00013 0.00153 0.00700 0.00854 1.11013 D9 3.13688 0.00000 -0.00132 0.00570 0.00438 3.14126 D10 -1.03242 0.00008 -0.00066 0.00697 0.00631 -1.02611 D11 -1.04495 0.00008 -0.00001 0.00655 0.00655 -1.03841 D12 0.99033 -0.00005 -0.00286 0.00525 0.00239 0.99272 D13 3.10422 0.00003 -0.00220 0.00652 0.00432 3.10854 D14 0.00065 0.00001 -0.00011 -0.00060 -0.00071 -0.00007 D15 3.14053 0.00001 -0.00021 -0.00059 -0.00080 3.13973 D16 2.15152 0.00007 0.00095 0.00054 0.00149 2.15301 D17 -0.99178 0.00007 0.00086 0.00055 0.00141 -0.99037 D18 -2.14672 -0.00009 -0.00217 -0.00100 -0.00317 -2.14989 D19 0.99316 -0.00009 -0.00227 -0.00099 -0.00326 0.98991 D20 2.03076 0.00010 0.00784 0.01313 0.02097 2.05173 D21 -1.09543 0.00008 0.00672 0.01208 0.01880 -1.07663 D22 -0.10272 -0.00002 0.00596 0.01217 0.01813 -0.08459 D23 3.05427 -0.00004 0.00485 0.01112 0.01596 3.07023 D24 -2.14682 0.00019 0.00861 0.01435 0.02296 -2.12387 D25 1.01017 0.00017 0.00749 0.01330 0.02079 1.03096 D26 0.01655 -0.00008 -0.00106 -0.00294 -0.00400 0.01255 D27 -3.13024 -0.00005 -0.00206 -0.00126 -0.00332 -3.13356 D28 -3.14091 -0.00005 0.00013 -0.00186 -0.00174 3.14053 D29 -0.00452 -0.00003 -0.00087 -0.00018 -0.00106 -0.00558 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.035027 0.001800 NO RMS Displacement 0.010415 0.001200 NO Predicted change in Energy=-1.088254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551690 -0.741475 -0.001142 2 1 0 1.960429 -1.621022 0.238752 3 1 0 3.623219 -0.894564 -0.096431 4 6 0 0.546905 0.823214 -0.071388 5 6 0 -0.408621 -0.334973 0.264092 6 1 0 0.433267 1.618763 0.682247 7 1 0 0.229328 1.286023 -1.018020 8 1 0 -0.333308 -1.112784 -0.506096 9 1 0 -0.086087 -0.793619 1.210603 10 6 0 -1.836993 0.119756 0.389138 11 6 0 -2.843857 -0.282094 -0.387136 12 1 0 -2.036783 0.846390 1.179373 13 1 0 -2.694239 -1.003683 -1.188237 14 1 0 -3.856257 0.089154 -0.251706 15 6 0 2.007403 0.464184 -0.171572 16 1 0 2.665114 1.301267 -0.412110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086619 0.000000 3 H 1.086596 1.845253 0.000000 4 C 2.544082 2.840515 3.523507 0.000000 5 C 2.999840 2.695731 4.086423 1.538497 0.000000 6 H 3.244296 3.609032 4.135087 1.101715 2.168113 7 H 3.246252 3.609307 4.137968 1.100527 2.162965 8 H 2.952298 2.464616 3.983660 2.170676 1.097201 9 H 2.903260 2.411912 3.934143 2.158316 1.100122 10 C 4.489385 4.180113 5.574813 2.527826 1.504215 11 C 5.428808 5.026493 6.502515 3.580317 2.521362 12 H 4.996901 4.790678 6.057575 2.870606 2.210038 13 H 5.384953 4.907478 6.412037 3.884574 2.789351 14 H 6.466415 6.082688 7.545487 4.467571 3.511712 15 C 1.333757 2.125713 2.112511 1.507314 2.581788 16 H 2.086757 3.075707 2.416463 2.198053 3.547165 6 7 8 9 10 6 H 0.000000 7 H 1.744481 0.000000 8 H 3.075897 2.516525 0.000000 9 H 2.523583 3.064500 1.763530 0.000000 10 C 2.736241 2.758615 2.140484 2.138862 0.000000 11 C 3.936544 3.507346 2.647084 3.227960 1.333364 12 H 2.635307 3.187016 3.095319 2.548689 1.091964 13 H 4.489680 3.717387 2.459922 3.549791 2.117805 14 H 4.648870 4.325707 3.731025 4.139060 2.118737 15 C 2.130719 2.133880 2.842122 2.806275 3.900309 16 H 2.505905 2.510062 3.850585 3.819797 4.723022 11 12 13 14 15 11 C 0.000000 12 H 2.092557 0.000000 13 H 1.088503 3.075808 0.000000 14 H 1.086794 2.435545 1.849775 0.000000 15 C 4.913057 4.280955 5.029282 5.876188 0.000000 16 H 5.732052 4.984733 5.885391 6.635000 1.091398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549881 -0.747458 0.011864 2 1 0 1.956953 -1.620198 0.271673 3 1 0 3.620907 -0.905093 -0.081651 4 6 0 0.548615 0.820034 -0.089406 5 6 0 -0.409076 -0.328351 0.272554 6 1 0 0.437963 1.632026 0.646938 7 1 0 0.230672 1.262919 -1.045400 8 1 0 -0.336731 -1.122879 -0.480668 9 1 0 -0.086166 -0.767088 1.228329 10 6 0 -1.836201 0.132336 0.389791 11 6 0 -2.845170 -0.283916 -0.376092 12 1 0 -2.033109 0.876426 1.164350 13 1 0 -2.698438 -1.023080 -1.161549 14 1 0 -3.856502 0.092559 -0.247270 15 6 0 2.008125 0.455488 -0.183913 16 1 0 2.667404 1.285606 -0.443542 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4553670 1.5222924 1.4291573 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 213.9704993913 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=19758930. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610785399 A.U. after 10 cycles Convg = 0.6019D-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 -0.000067278 -0.000056009 0.000024535 2 1 0.000014517 -0.000032777 0.000012210 3 1 0.000015232 -0.000008226 -0.000008528 4 6 -0.000180619 0.000325722 -0.000017561 5 6 0.000247212 -0.000215963 0.000036496 6 1 0.000042626 -0.000100040 -0.000002115 7 1 0.000046783 -0.000073111 0.000008742 8 1 -0.000022308 0.000063338 -0.000015814 9 1 -0.000043580 -0.000018971 -0.000025493 10 6 -0.000139464 0.000177599 0.000071257 11 6 -0.000020034 -0.000148111 -0.000038567 12 1 0.000069022 0.000037920 -0.000041289 13 1 -0.000022825 0.000021946 -0.000008656 14 1 -0.000017753 -0.000016819 0.000021621 15 6 0.000148365 0.000017549 -0.000019333 16 1 -0.000069894 0.000025953 0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325722 RMS 0.000091685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148358 RMS 0.000043511 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= -1.25D-05 DEPred=-1.09D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 5.20D-02 DXNew= 5.6591D-01 1.5597D-01 Trust test= 1.15D+00 RLast= 5.20D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00361 0.00592 0.01674 0.01685 Eigenvalues --- 0.03138 0.03194 0.03195 0.03206 0.03631 Eigenvalues --- 0.04061 0.05291 0.05411 0.09243 0.09904 Eigenvalues --- 0.12835 0.13193 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16473 0.21390 0.21980 Eigenvalues --- 0.22001 0.22716 0.28051 0.31209 0.32158 Eigenvalues --- 0.35000 0.35142 0.35264 0.35547 0.36370 Eigenvalues --- 0.36441 0.36685 0.36806 0.36865 0.37566 Eigenvalues --- 0.62859 0.68852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.08236099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12584 -0.11307 -0.01277 Iteration 1 RMS(Cart)= 0.00539120 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05341 0.00002 -0.00008 0.00008 0.00000 2.05341 R2 2.05337 0.00002 -0.00011 0.00005 -0.00006 2.05330 R3 2.52043 0.00008 -0.00003 0.00010 0.00006 2.52050 R4 2.90734 0.00003 -0.00038 -0.00003 -0.00041 2.90693 R5 2.08194 -0.00008 0.00013 -0.00016 -0.00003 2.08191 R6 2.07969 -0.00005 0.00012 -0.00008 0.00004 2.07974 R7 2.84841 0.00005 -0.00034 -0.00002 -0.00036 2.84805 R8 2.07341 -0.00003 0.00007 -0.00004 0.00003 2.07344 R9 2.07893 -0.00003 0.00014 -0.00001 0.00013 2.07906 R10 2.84255 0.00015 -0.00037 0.00034 -0.00003 2.84252 R11 2.51969 0.00011 -0.00006 0.00012 0.00006 2.51976 R12 2.06351 -0.00002 -0.00001 -0.00001 -0.00003 2.06349 R13 2.05697 -0.00001 -0.00007 -0.00002 -0.00009 2.05689 R14 2.05374 0.00001 -0.00011 0.00004 -0.00007 2.05367 R15 2.06244 -0.00002 -0.00005 -0.00005 -0.00010 2.06234 A1 2.02852 -0.00003 0.00015 -0.00009 0.00006 2.02858 A2 2.13868 0.00004 -0.00007 0.00018 0.00010 2.13879 A3 2.11598 -0.00001 -0.00008 -0.00009 -0.00017 2.11582 A4 1.90750 0.00003 0.00003 0.00006 0.00009 1.90759 A5 1.90172 0.00004 0.00014 0.00036 0.00050 1.90222 A6 2.02302 -0.00012 0.00027 -0.00081 -0.00054 2.02248 A7 1.82861 0.00003 -0.00062 0.00076 0.00014 1.82875 A8 1.89379 0.00002 0.00010 -0.00021 -0.00012 1.89367 A9 1.89927 0.00002 -0.00001 0.00000 -0.00001 1.89927 A10 1.91555 0.00002 0.00006 0.00019 0.00025 1.91580 A11 1.89586 0.00002 -0.00004 0.00011 0.00007 1.89593 A12 1.96093 -0.00002 0.00056 -0.00002 0.00053 1.96146 A13 1.86322 0.00001 -0.00052 0.00007 -0.00045 1.86277 A14 1.91542 -0.00001 -0.00006 -0.00005 -0.00011 1.91531 A15 1.91018 -0.00001 -0.00005 -0.00030 -0.00035 1.90983 A16 2.18652 -0.00003 0.00014 -0.00013 0.00001 2.18653 A17 2.02090 -0.00004 0.00024 -0.00017 0.00007 2.02098 A18 2.07569 0.00007 -0.00037 0.00031 -0.00006 2.07562 A19 2.12289 0.00004 -0.00006 0.00019 0.00013 2.12302 A20 2.12697 -0.00002 -0.00010 -0.00015 -0.00026 2.12671 A21 2.03332 -0.00002 0.00016 -0.00004 0.00013 2.03345 A22 2.21709 -0.00006 0.00013 -0.00031 -0.00018 2.21691 A23 2.06639 0.00010 -0.00031 0.00054 0.00023 2.06662 A24 1.99970 -0.00004 0.00018 -0.00024 -0.00005 1.99965 D1 -0.00072 0.00000 0.00004 -0.00010 -0.00007 -0.00078 D2 -3.14046 -0.00001 0.00005 -0.00028 -0.00023 -3.14069 D3 3.14117 0.00000 0.00003 -0.00009 -0.00005 3.14112 D4 0.00143 -0.00001 0.00005 -0.00027 -0.00022 0.00121 D5 3.09888 0.00002 0.00047 -0.00169 -0.00122 3.09767 D6 -1.15318 0.00005 -0.00014 -0.00143 -0.00157 -1.15475 D7 0.96264 0.00003 0.00012 -0.00175 -0.00162 0.96102 D8 1.11013 -0.00005 0.00112 -0.00282 -0.00169 1.10844 D9 3.14126 -0.00002 0.00051 -0.00256 -0.00205 3.13921 D10 -1.02611 -0.00004 0.00077 -0.00287 -0.00210 -1.02821 D11 -1.03841 -0.00002 0.00082 -0.00252 -0.00169 -1.04010 D12 0.99272 0.00001 0.00021 -0.00226 -0.00205 0.99067 D13 3.10854 -0.00001 0.00047 -0.00258 -0.00210 3.10643 D14 -0.00007 0.00000 -0.00009 -0.00073 -0.00083 -0.00089 D15 3.13973 0.00000 -0.00011 -0.00056 -0.00067 3.13907 D16 2.15301 -0.00004 0.00022 -0.00141 -0.00119 2.15182 D17 -0.99037 -0.00003 0.00020 -0.00124 -0.00103 -0.99141 D18 -2.14989 0.00002 -0.00047 -0.00063 -0.00109 -2.15099 D19 0.98991 0.00002 -0.00048 -0.00045 -0.00093 0.98897 D20 2.05173 0.00006 0.00289 0.00869 0.01158 2.06331 D21 -1.07663 0.00004 0.00258 0.00741 0.00999 -1.06664 D22 -0.08459 0.00005 0.00247 0.00850 0.01097 -0.07362 D23 3.07023 0.00003 0.00216 0.00722 0.00938 3.07962 D24 -2.12387 0.00005 0.00316 0.00861 0.01178 -2.11209 D25 1.03096 0.00004 0.00285 0.00733 0.01019 1.04114 D26 0.01255 -0.00003 -0.00054 -0.00133 -0.00186 0.01069 D27 -3.13356 -0.00003 -0.00048 -0.00150 -0.00198 -3.13554 D28 3.14053 -0.00001 -0.00021 -0.00001 -0.00023 3.14031 D29 -0.00558 -0.00001 -0.00016 -0.00019 -0.00035 -0.00593 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015315 0.001800 NO RMS Displacement 0.005392 0.001200 NO Predicted change in Energy=-1.647950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550864 -0.742159 -0.000023 2 1 0 1.958130 -1.621359 0.237489 3 1 0 3.622341 -0.896331 -0.093741 4 6 0 0.548368 0.824997 -0.071291 5 6 0 -0.408402 -0.333213 0.259531 6 1 0 0.434299 1.618587 0.684318 7 1 0 0.233244 1.290719 -1.017339 8 1 0 -0.333646 -1.108546 -0.513228 9 1 0 -0.086688 -0.795835 1.204464 10 6 0 -1.836505 0.121885 0.386096 11 6 0 -2.845837 -0.285865 -0.383929 12 1 0 -2.034283 0.852909 1.172760 13 1 0 -2.698446 -1.011787 -1.181457 14 1 0 -3.858137 0.084768 -0.246386 15 6 0 2.008445 0.464511 -0.169506 16 1 0 2.667461 1.301255 -0.407391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086618 0.000000 3 H 1.086561 1.845259 0.000000 4 C 2.543825 2.840322 3.523178 0.000000 5 C 2.998644 2.694491 4.085192 1.538279 0.000000 6 H 3.243654 3.608181 4.134465 1.101700 2.167974 7 H 3.246365 3.609712 4.137898 1.100549 2.163160 8 H 2.952629 2.465520 3.983822 2.170678 1.097217 9 H 2.900061 2.407864 3.930946 2.158226 1.100190 10 C 4.488281 4.178545 5.573689 2.528080 1.504197 11 C 5.429546 5.024719 6.503399 3.585022 2.521382 12 H 4.994320 4.789164 6.054854 2.866797 2.210059 13 H 5.387369 4.905985 6.414734 3.892049 2.789482 14 H 6.466823 6.080622 7.546086 4.471676 3.511599 15 C 1.333789 2.125801 2.112414 1.507124 2.581005 16 H 2.086883 3.075824 2.416517 2.197804 3.546436 6 7 8 9 10 6 H 0.000000 7 H 1.744579 0.000000 8 H 3.075891 2.516339 0.000000 9 H 2.524166 3.064714 1.763304 0.000000 10 C 2.735983 2.760373 2.140403 2.138643 0.000000 11 C 3.940479 3.516754 2.646625 3.224277 1.333397 12 H 2.630348 3.182748 3.095484 2.551957 1.091950 13 H 4.496007 3.731391 2.459304 3.544085 2.117871 14 H 4.652292 4.334522 3.730581 4.135729 2.118586 15 C 2.130456 2.133725 2.842190 2.804612 3.899965 16 H 2.505902 2.509494 3.850323 3.818534 4.722949 11 12 13 14 15 11 C 0.000000 12 H 2.092536 0.000000 13 H 1.088457 3.075800 0.000000 14 H 1.086756 2.435254 1.849777 0.000000 15 C 4.916614 4.277403 5.035706 5.879363 0.000000 16 H 5.737243 4.980390 5.894261 6.639970 1.091344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548583 -0.749712 0.014373 2 1 0 1.953731 -1.621202 0.273976 3 1 0 3.619447 -0.909227 -0.077390 4 6 0 0.550492 0.821121 -0.091276 5 6 0 -0.409037 -0.325987 0.268934 6 1 0 0.440022 1.633003 0.645192 7 1 0 0.235069 1.264850 -1.047738 8 1 0 -0.337857 -1.119915 -0.485054 9 1 0 -0.087018 -0.766663 1.224196 10 6 0 -1.835600 0.136199 0.386881 11 6 0 -2.847438 -0.287020 -0.371419 12 1 0 -2.029905 0.886526 1.156043 13 1 0 -2.703525 -1.032360 -1.151479 14 1 0 -3.858426 0.089775 -0.241154 15 6 0 2.009351 0.454108 -0.183213 16 1 0 2.670362 1.282952 -0.442277 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4649834 1.5222057 1.4280964 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 213.9696994649 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=19758930. SCF Done: E(RB3LYP) = -234.610787641 A.U. after 8 cycles Convg = 0.8345D-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 -0.000054544 -0.000000986 0.000008283 2 1 0.000021305 -0.000025914 -0.000002944 3 1 0.000039196 -0.000022303 0.000001251 4 6 -0.000199277 0.000317435 -0.000013718 5 6 0.000162784 -0.000247496 0.000048108 6 1 0.000024965 -0.000084333 0.000002690 7 1 0.000025114 -0.000080422 0.000023867 8 1 -0.000019844 0.000064135 -0.000008217 9 1 -0.000041824 0.000035104 -0.000015712 10 6 -0.000180284 0.000106682 0.000031714 11 6 0.000022753 -0.000082634 0.000000980 12 1 0.000070226 0.000024474 -0.000010931 13 1 -0.000017026 0.000001439 -0.000020044 14 1 -0.000044925 -0.000001145 -0.000004020 15 6 0.000215205 -0.000033897 -0.000029005 16 1 -0.000023825 0.000029860 -0.000012302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317435 RMS 0.000087879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207058 RMS 0.000043480 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= -2.24D-06 DEPred=-1.65D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.6591D-01 8.1037D-02 Trust test= 1.36D+00 RLast= 2.70D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00273 0.00594 0.01675 0.01694 Eigenvalues --- 0.03137 0.03194 0.03200 0.03221 0.03648 Eigenvalues --- 0.04060 0.05221 0.05384 0.09257 0.09927 Eigenvalues --- 0.12844 0.13188 0.15983 0.15994 0.16000 Eigenvalues --- 0.16000 0.16033 0.16156 0.21623 0.21993 Eigenvalues --- 0.22032 0.22962 0.28287 0.31286 0.33569 Eigenvalues --- 0.34778 0.35176 0.35249 0.35541 0.36374 Eigenvalues --- 0.36450 0.36680 0.36806 0.36952 0.38513 Eigenvalues --- 0.62857 0.68455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.82873843D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63582 -0.48430 -0.30050 0.14899 Iteration 1 RMS(Cart)= 0.00471352 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05341 0.00001 -0.00005 0.00006 0.00001 2.05342 R2 2.05330 0.00004 -0.00005 0.00016 0.00011 2.05341 R3 2.52050 0.00005 0.00030 -0.00026 0.00004 2.52054 R4 2.90693 0.00010 0.00020 0.00001 0.00021 2.90714 R5 2.08191 -0.00006 -0.00024 0.00002 -0.00021 2.08170 R6 2.07974 -0.00006 -0.00020 -0.00001 -0.00020 2.07953 R7 2.84805 0.00021 0.00043 0.00026 0.00069 2.84874 R8 2.07344 -0.00004 -0.00019 0.00007 -0.00012 2.07332 R9 2.07906 -0.00004 -0.00011 0.00003 -0.00008 2.07898 R10 2.84252 0.00016 0.00051 0.00004 0.00055 2.84307 R11 2.51976 0.00007 0.00036 -0.00030 0.00006 2.51982 R12 2.06349 0.00000 -0.00014 0.00012 -0.00002 2.06346 R13 2.05689 0.00001 -0.00010 0.00009 -0.00001 2.05688 R14 2.05367 0.00004 -0.00004 0.00014 0.00010 2.05377 R15 2.06234 0.00001 -0.00013 0.00012 -0.00001 2.06233 A1 2.02858 -0.00004 -0.00024 0.00001 -0.00022 2.02836 A2 2.13879 0.00003 0.00033 -0.00009 0.00024 2.13903 A3 2.11582 0.00001 -0.00010 0.00008 -0.00002 2.11580 A4 1.90759 -0.00002 -0.00007 -0.00008 -0.00015 1.90744 A5 1.90222 -0.00002 0.00000 0.00000 0.00000 1.90222 A6 2.02248 0.00002 -0.00021 0.00003 -0.00018 2.02230 A7 1.82875 0.00004 0.00051 0.00032 0.00083 1.82958 A8 1.89367 -0.00001 -0.00007 -0.00005 -0.00011 1.89356 A9 1.89927 -0.00001 -0.00009 -0.00019 -0.00028 1.89899 A10 1.91580 0.00001 0.00019 -0.00005 0.00014 1.91595 A11 1.89593 0.00001 0.00007 0.00006 0.00013 1.89606 A12 1.96146 -0.00003 0.00022 -0.00028 -0.00005 1.96141 A13 1.86277 0.00002 0.00004 0.00035 0.00039 1.86316 A14 1.91531 0.00000 -0.00040 0.00021 -0.00019 1.91512 A15 1.90983 -0.00001 -0.00014 -0.00025 -0.00039 1.90944 A16 2.18653 -0.00001 0.00011 -0.00019 -0.00008 2.18645 A17 2.02098 -0.00006 -0.00044 0.00004 -0.00040 2.02058 A18 2.07562 0.00007 0.00034 0.00015 0.00049 2.07611 A19 2.12302 0.00002 0.00027 -0.00012 0.00015 2.12316 A20 2.12671 0.00001 -0.00010 0.00008 -0.00002 2.12669 A21 2.03345 -0.00003 -0.00017 0.00004 -0.00012 2.03332 A22 2.21691 0.00001 0.00005 -0.00008 -0.00002 2.21689 A23 2.06662 0.00003 0.00032 -0.00004 0.00028 2.06691 A24 1.99965 -0.00004 -0.00037 0.00011 -0.00026 1.99939 D1 -0.00078 0.00000 -0.00010 0.00031 0.00021 -0.00057 D2 -3.14069 0.00001 -0.00023 0.00049 0.00027 -3.14042 D3 3.14112 0.00000 -0.00001 0.00008 0.00008 3.14120 D4 0.00121 0.00000 -0.00013 0.00027 0.00014 0.00135 D5 3.09767 0.00000 0.00021 0.00213 0.00235 3.10001 D6 -1.15475 0.00003 0.00041 0.00255 0.00297 -1.15178 D7 0.96102 0.00002 0.00043 0.00209 0.00252 0.96354 D8 1.10844 -0.00003 -0.00035 0.00179 0.00144 1.10988 D9 3.13921 0.00001 -0.00015 0.00222 0.00206 3.14127 D10 -1.02821 -0.00001 -0.00013 0.00176 0.00162 -1.02659 D11 -1.04010 -0.00001 -0.00008 0.00203 0.00195 -1.03815 D12 0.99067 0.00002 0.00012 0.00245 0.00257 0.99324 D13 3.10643 0.00001 0.00013 0.00199 0.00212 3.10856 D14 -0.00089 0.00000 -0.00059 0.00037 -0.00023 -0.00112 D15 3.13907 0.00000 -0.00047 0.00018 -0.00028 3.13878 D16 2.15182 -0.00002 -0.00088 0.00024 -0.00064 2.15118 D17 -0.99141 -0.00002 -0.00076 0.00006 -0.00070 -0.99210 D18 -2.15099 0.00002 -0.00037 0.00050 0.00013 -2.15086 D19 0.98897 0.00002 -0.00025 0.00032 0.00008 0.98905 D20 2.06331 0.00002 0.00764 0.00198 0.00962 2.07293 D21 -1.06664 0.00002 0.00671 0.00208 0.00879 -1.05785 D22 -0.07362 0.00003 0.00751 0.00209 0.00961 -0.06401 D23 3.07962 0.00003 0.00659 0.00219 0.00878 3.08840 D24 -2.11209 0.00001 0.00778 0.00170 0.00947 -2.10262 D25 1.04114 0.00001 0.00685 0.00179 0.00865 1.04979 D26 0.01069 -0.00001 -0.00140 -0.00007 -0.00147 0.00922 D27 -3.13554 0.00000 -0.00100 0.00000 -0.00101 -3.13655 D28 3.14031 -0.00001 -0.00045 -0.00017 -0.00062 3.13968 D29 -0.00593 0.00000 -0.00006 -0.00011 -0.00016 -0.00609 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.016795 0.001800 NO RMS Displacement 0.004711 0.001200 NO Predicted change in Energy=-7.762343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550480 -0.743153 -0.001612 2 1 0 1.956858 -1.622412 0.233482 3 1 0 3.621847 -0.898355 -0.095544 4 6 0 0.549502 0.826647 -0.069166 5 6 0 -0.408554 -0.331570 0.258422 6 1 0 0.436343 1.617948 0.688811 7 1 0 0.235299 1.294880 -1.014155 8 1 0 -0.333152 -1.105824 -0.515264 9 1 0 -0.089110 -0.795472 1.203448 10 6 0 -1.836872 0.124320 0.383180 11 6 0 -2.846997 -0.289637 -0.382535 12 1 0 -2.033578 0.860765 1.165025 13 1 0 -2.700231 -1.020675 -1.175487 14 1 0 -3.859447 0.081157 -0.246104 15 6 0 2.009517 0.464602 -0.168162 16 1 0 2.669306 1.301317 -0.403973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086625 0.000000 3 H 1.086619 1.845185 0.000000 4 C 2.544159 2.840799 3.523583 0.000000 5 C 2.998816 2.694823 4.085422 1.538392 0.000000 6 H 3.243618 3.608217 4.134541 1.101587 2.167881 7 H 3.246365 3.609842 4.137975 1.100441 2.163178 8 H 2.951389 2.464067 3.982616 2.170835 1.097153 9 H 2.902127 2.410529 3.933087 2.158389 1.100147 10 C 4.488811 4.179219 5.574285 2.528371 1.504490 11 C 5.429874 5.023225 6.503756 3.588940 2.521624 12 H 4.994715 4.791401 6.055359 2.862986 2.210043 13 H 5.387482 4.902628 6.414820 3.898372 2.789757 14 H 6.467335 6.079601 7.546647 4.475029 3.511915 15 C 1.333810 2.125963 2.112471 1.507489 2.581265 16 H 2.087072 3.076057 2.416820 2.197949 3.546591 6 7 8 9 10 6 H 0.000000 7 H 1.744961 0.000000 8 H 3.075851 2.517024 0.000000 9 H 2.523004 3.064731 1.763475 0.000000 10 C 2.737123 2.759828 2.140474 2.138580 0.000000 11 C 3.945502 3.522809 2.646355 3.221358 1.333429 12 H 2.626903 3.175702 3.095528 2.554516 1.091937 13 H 4.502892 3.742346 2.458904 3.539491 2.117982 14 H 4.657210 4.339351 3.730433 4.133414 2.118648 15 C 2.130607 2.133757 2.841622 2.805947 3.900574 16 H 2.506103 2.509334 3.849866 3.819579 4.723407 11 12 13 14 15 11 C 0.000000 12 H 2.092849 0.000000 13 H 1.088453 3.076075 0.000000 14 H 1.086810 2.435748 1.849748 0.000000 15 C 4.919406 4.275623 5.040087 5.881993 0.000000 16 H 5.741184 4.977244 5.900746 6.643668 1.091339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547880 -0.751804 0.015999 2 1 0 1.951796 -1.622086 0.276852 3 1 0 3.618566 -0.913162 -0.075298 4 6 0 0.551942 0.822106 -0.092570 5 6 0 -0.409325 -0.323194 0.269237 6 1 0 0.442716 1.634891 0.642918 7 1 0 0.237608 1.264480 -1.049895 8 1 0 -0.337827 -1.119257 -0.482372 9 1 0 -0.089736 -0.761255 1.226467 10 6 0 -1.835919 0.140789 0.383442 11 6 0 -2.848745 -0.291287 -0.368573 12 1 0 -2.028829 0.899692 1.144479 13 1 0 -2.705775 -1.044933 -1.140782 14 1 0 -3.859732 0.086582 -0.240988 15 6 0 2.010586 0.452552 -0.183730 16 1 0 2.672697 1.280068 -0.444207 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4604052 1.5218881 1.4269950 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 213.9440145053 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=19758930. SCF Done: E(RB3LYP) = -234.610788745 A.U. after 9 cycles Convg = 0.3485D-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 -0.000006927 0.000020723 -0.000006758 2 1 0.000002196 -0.000004172 0.000006880 3 1 0.000007286 -0.000007421 -0.000001083 4 6 -0.000033849 0.000047776 -0.000007682 5 6 0.000020590 -0.000052092 0.000017750 6 1 0.000005206 -0.000011566 -0.000002127 7 1 0.000000232 -0.000013502 -0.000001169 8 1 -0.000008148 0.000014343 -0.000000106 9 1 0.000007266 0.000006419 -0.000001997 10 6 -0.000032338 0.000011060 -0.000014437 11 6 0.000008305 0.000005499 0.000015096 12 1 0.000014615 0.000000872 0.000007261 13 1 -0.000000560 -0.000009695 0.000000038 14 1 -0.000011970 -0.000006537 -0.000005356 15 6 0.000028849 -0.000014396 -0.000004415 16 1 -0.000000752 0.000012690 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052092 RMS 0.000015722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029512 RMS 0.000008312 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= -1.10D-06 DEPred=-7.76D-07 R= 1.42D+00 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.6591D-01 7.0724D-02 Trust test= 1.42D+00 RLast= 2.36D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00260 0.00595 0.01677 0.01693 Eigenvalues --- 0.03146 0.03195 0.03201 0.03223 0.03651 Eigenvalues --- 0.04059 0.04735 0.05352 0.09267 0.09891 Eigenvalues --- 0.12848 0.13198 0.15238 0.15997 0.16000 Eigenvalues --- 0.16002 0.16049 0.16125 0.21334 0.21995 Eigenvalues --- 0.22018 0.23154 0.27791 0.30284 0.31763 Eigenvalues --- 0.34810 0.35153 0.35247 0.35530 0.36371 Eigenvalues --- 0.36466 0.36684 0.36806 0.36923 0.38128 Eigenvalues --- 0.62858 0.67736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.22447626D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96970 0.11342 -0.10381 0.00650 0.01419 Iteration 1 RMS(Cart)= 0.00046539 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05342 0.00001 0.00002 0.00000 0.00001 2.05344 R2 2.05341 0.00001 0.00002 0.00001 0.00002 2.05344 R3 2.52054 0.00000 0.00003 -0.00004 -0.00001 2.52053 R4 2.90714 0.00002 0.00009 0.00000 0.00009 2.90723 R5 2.08170 -0.00001 -0.00004 0.00000 -0.00004 2.08165 R6 2.07953 -0.00001 -0.00004 0.00000 -0.00004 2.07950 R7 2.84874 0.00003 0.00008 0.00006 0.00014 2.84888 R8 2.07332 -0.00001 -0.00003 -0.00001 -0.00004 2.07328 R9 2.07898 0.00000 -0.00004 0.00001 -0.00002 2.07895 R10 2.84307 0.00002 0.00011 0.00000 0.00011 2.84318 R11 2.51982 0.00000 0.00004 -0.00005 0.00000 2.51981 R12 2.06346 0.00000 -0.00001 0.00001 0.00000 2.06346 R13 2.05688 0.00001 0.00001 0.00001 0.00002 2.05689 R14 2.05377 0.00001 0.00002 0.00001 0.00003 2.05380 R15 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 A1 2.02836 -0.00001 -0.00005 -0.00003 -0.00007 2.02828 A2 2.13903 0.00000 0.00004 -0.00004 0.00000 2.13903 A3 2.11580 0.00001 0.00001 0.00006 0.00007 2.11587 A4 1.90744 0.00000 0.00000 -0.00002 -0.00003 1.90741 A5 1.90222 -0.00001 -0.00002 -0.00003 -0.00005 1.90217 A6 2.02230 0.00001 -0.00010 0.00011 0.00001 2.02231 A7 1.82958 0.00001 0.00017 -0.00002 0.00016 1.82973 A8 1.89356 -0.00001 -0.00003 -0.00004 -0.00007 1.89349 A9 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 A10 1.91595 0.00001 0.00000 -0.00002 -0.00001 1.91593 A11 1.89606 0.00000 0.00001 0.00000 0.00001 1.89607 A12 1.96141 -0.00002 -0.00010 -0.00005 -0.00016 1.96126 A13 1.86316 0.00000 0.00011 0.00004 0.00015 1.86331 A14 1.91512 0.00000 -0.00001 -0.00004 -0.00005 1.91507 A15 1.90944 0.00001 0.00000 0.00008 0.00008 1.90952 A16 2.18645 0.00000 -0.00002 0.00001 -0.00001 2.18644 A17 2.02058 -0.00002 -0.00008 -0.00004 -0.00012 2.02045 A18 2.07611 0.00002 0.00010 0.00003 0.00013 2.07624 A19 2.12316 -0.00001 0.00004 -0.00007 -0.00004 2.12313 A20 2.12669 0.00002 0.00001 0.00009 0.00010 2.12679 A21 2.03332 -0.00001 -0.00005 -0.00002 -0.00007 2.03326 A22 2.21689 0.00000 -0.00003 0.00001 -0.00002 2.21687 A23 2.06691 0.00001 0.00010 -0.00004 0.00006 2.06697 A24 1.99939 0.00000 -0.00007 0.00003 -0.00004 1.99934 D1 -0.00057 0.00000 -0.00003 -0.00003 -0.00005 -0.00063 D2 -3.14042 -0.00001 -0.00005 -0.00015 -0.00019 -3.14061 D3 3.14120 0.00000 -0.00001 0.00008 0.00007 3.14127 D4 0.00135 0.00000 -0.00003 -0.00004 -0.00007 0.00128 D5 3.10001 0.00000 -0.00022 -0.00040 -0.00062 3.09940 D6 -1.15178 0.00000 -0.00008 -0.00036 -0.00044 -1.15223 D7 0.96354 0.00000 -0.00013 -0.00030 -0.00043 0.96311 D8 1.10988 -0.00001 -0.00042 -0.00035 -0.00076 1.10912 D9 3.14127 0.00000 -0.00028 -0.00031 -0.00059 3.14068 D10 -1.02659 0.00000 -0.00033 -0.00025 -0.00058 -1.02717 D11 -1.03815 -0.00001 -0.00034 -0.00039 -0.00073 -1.03888 D12 0.99324 0.00000 -0.00020 -0.00036 -0.00055 0.99268 D13 3.10856 0.00000 -0.00025 -0.00029 -0.00054 3.10802 D14 -0.00112 0.00000 -0.00004 -0.00018 -0.00023 -0.00135 D15 3.13878 0.00000 -0.00002 -0.00007 -0.00009 3.13869 D16 2.15118 0.00000 -0.00014 -0.00017 -0.00031 2.15087 D17 -0.99210 0.00000 -0.00012 -0.00005 -0.00018 -0.99228 D18 -2.15086 0.00000 0.00005 -0.00021 -0.00016 -2.15102 D19 0.98905 0.00000 0.00007 -0.00009 -0.00003 0.98902 D20 2.07293 0.00000 -0.00004 0.00010 0.00007 2.07299 D21 -1.05785 0.00000 -0.00006 0.00014 0.00008 -1.05777 D22 -0.06401 0.00001 0.00004 0.00019 0.00023 -0.06378 D23 3.08840 0.00001 0.00001 0.00023 0.00024 3.08864 D24 -2.10262 0.00000 -0.00009 0.00012 0.00003 -2.10258 D25 1.04979 0.00000 -0.00011 0.00015 0.00004 1.04984 D26 0.00922 0.00000 0.00001 0.00004 0.00005 0.00928 D27 -3.13655 0.00000 0.00001 0.00005 0.00006 -3.13649 D28 3.13968 0.00000 0.00003 0.00001 0.00004 3.13972 D29 -0.00609 0.00000 0.00003 0.00002 0.00005 -0.00604 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-2.265213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3338 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1016 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5075 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5045 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3334 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2162 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.5573 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2265 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.2881 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.9893 -DE/DX = 0.0 ! ! A6 A(5,4,15) 115.8695 -DE/DX = 0.0 ! ! A7 A(6,4,7) 104.827 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.4931 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.8038 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.7757 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.636 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.3805 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.7513 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.7283 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.4028 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.2746 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.7704 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.9522 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6483 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8505 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.5008 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.0184 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.4252 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.5563 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.0329 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9328 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.9773 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.0773 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 177.6177 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -65.9923 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 55.2068 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 63.5916 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 179.9816 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -58.8193 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -59.4818 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 56.9082 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 178.1073 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -0.0642 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 179.839 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 123.2535 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -56.8433 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -123.2349 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 56.6683 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 118.77 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -60.6102 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -3.6677 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 176.9521 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -120.4712 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 60.1486 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.5285 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.711 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.8906 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.3489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550480 -0.743153 -0.001612 2 1 0 1.956858 -1.622412 0.233482 3 1 0 3.621847 -0.898355 -0.095544 4 6 0 0.549502 0.826647 -0.069166 5 6 0 -0.408554 -0.331570 0.258422 6 1 0 0.436343 1.617948 0.688811 7 1 0 0.235299 1.294880 -1.014155 8 1 0 -0.333152 -1.105824 -0.515264 9 1 0 -0.089110 -0.795472 1.203448 10 6 0 -1.836872 0.124320 0.383180 11 6 0 -2.846997 -0.289637 -0.382535 12 1 0 -2.033578 0.860765 1.165025 13 1 0 -2.700231 -1.020675 -1.175487 14 1 0 -3.859447 0.081157 -0.246104 15 6 0 2.009517 0.464602 -0.168162 16 1 0 2.669306 1.301317 -0.403973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086625 0.000000 3 H 1.086619 1.845185 0.000000 4 C 2.544159 2.840799 3.523583 0.000000 5 C 2.998816 2.694823 4.085422 1.538392 0.000000 6 H 3.243618 3.608217 4.134541 1.101587 2.167881 7 H 3.246365 3.609842 4.137975 1.100441 2.163178 8 H 2.951389 2.464067 3.982616 2.170835 1.097153 9 H 2.902127 2.410529 3.933087 2.158389 1.100147 10 C 4.488811 4.179219 5.574285 2.528371 1.504490 11 C 5.429874 5.023225 6.503756 3.588940 2.521624 12 H 4.994715 4.791401 6.055359 2.862986 2.210043 13 H 5.387482 4.902628 6.414820 3.898372 2.789757 14 H 6.467335 6.079601 7.546647 4.475029 3.511915 15 C 1.333810 2.125963 2.112471 1.507489 2.581265 16 H 2.087072 3.076057 2.416820 2.197949 3.546591 6 7 8 9 10 6 H 0.000000 7 H 1.744961 0.000000 8 H 3.075851 2.517024 0.000000 9 H 2.523004 3.064731 1.763475 0.000000 10 C 2.737123 2.759828 2.140474 2.138580 0.000000 11 C 3.945502 3.522809 2.646355 3.221358 1.333429 12 H 2.626903 3.175702 3.095528 2.554516 1.091937 13 H 4.502892 3.742346 2.458904 3.539491 2.117982 14 H 4.657210 4.339351 3.730433 4.133414 2.118648 15 C 2.130607 2.133757 2.841622 2.805947 3.900574 16 H 2.506103 2.509334 3.849866 3.819579 4.723407 11 12 13 14 15 11 C 0.000000 12 H 2.092849 0.000000 13 H 1.088453 3.076075 0.000000 14 H 1.086810 2.435748 1.849748 0.000000 15 C 4.919406 4.275623 5.040087 5.881993 0.000000 16 H 5.741184 4.977244 5.900746 6.643668 1.091339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547880 -0.751804 0.015999 2 1 0 1.951796 -1.622086 0.276852 3 1 0 3.618566 -0.913162 -0.075298 4 6 0 0.551942 0.822106 -0.092570 5 6 0 -0.409325 -0.323194 0.269237 6 1 0 0.442716 1.634891 0.642918 7 1 0 0.237608 1.264480 -1.049895 8 1 0 -0.337827 -1.119257 -0.482372 9 1 0 -0.089736 -0.761255 1.226467 10 6 0 -1.835919 0.140789 0.383442 11 6 0 -2.848745 -0.291287 -0.368573 12 1 0 -2.028829 0.899692 1.144479 13 1 0 -2.705775 -1.044933 -1.140782 14 1 0 -3.859732 0.086582 -0.240988 15 6 0 2.010586 0.452552 -0.183730 16 1 0 2.672697 1.280068 -0.444207 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4604052 1.5218881 1.4269950 ********************************************************************** 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 -- -10.18894 -10.18761 -10.18687 -10.18577 -10.17558 Alpha occ. eigenvalues -- -10.17417 -0.80963 -0.76643 -0.70678 -0.64008 Alpha occ. eigenvalues -- -0.55567 -0.53730 -0.47484 -0.46011 -0.43096 Alpha occ. eigenvalues -- -0.42405 -0.39770 -0.36042 -0.35649 -0.34086 Alpha occ. eigenvalues -- -0.33025 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02757 0.10510 0.11998 0.12694 Alpha virt. eigenvalues -- 0.13812 0.15050 0.16868 0.18443 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21405 0.23210 0.30417 0.30908 Alpha virt. eigenvalues -- 0.37352 0.37845 0.49764 0.50613 0.52958 Alpha virt. eigenvalues -- 0.55193 0.56642 0.57381 0.62330 0.63598 Alpha virt. eigenvalues -- 0.65239 0.67179 0.67788 0.68376 0.70000 Alpha virt. eigenvalues -- 0.71567 0.75676 0.83136 0.85391 0.86154 Alpha virt. eigenvalues -- 0.86973 0.89042 0.89853 0.90928 0.93204 Alpha virt. eigenvalues -- 0.94109 0.95628 0.98070 1.04093 1.08288 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21044 1.24723 1.35065 Alpha virt. eigenvalues -- 1.42963 1.47691 1.50916 1.61031 1.64278 Alpha virt. eigenvalues -- 1.70458 1.72807 1.78578 1.87389 1.90037 Alpha virt. eigenvalues -- 1.91149 1.92688 1.97658 2.01992 2.04683 Alpha virt. eigenvalues -- 2.09603 2.13764 2.16663 2.24109 2.30976 Alpha virt. eigenvalues -- 2.32302 2.35546 2.46105 2.47551 2.47770 Alpha virt. eigenvalues -- 2.55621 2.59634 2.77424 2.79482 2.91568 Alpha virt. eigenvalues -- 2.93612 4.10145 4.12634 4.19995 4.27528 Alpha virt. eigenvalues -- 4.38850 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006488 0.368608 0.364651 -0.044873 -0.008147 0.000692 2 H 0.368608 0.570206 -0.044284 -0.014758 0.006261 0.000187 3 H 0.364651 -0.044284 0.571006 0.005584 -0.000034 -0.000150 4 C -0.044873 -0.014758 0.005584 5.054046 0.366160 0.363950 5 C -0.008147 0.006261 -0.000034 0.366160 5.022464 -0.040237 6 H 0.000692 0.000187 -0.000150 0.363950 -0.040237 0.605362 7 H 0.000578 0.000175 -0.000143 0.361519 -0.037573 -0.040589 8 H 0.002001 0.001550 -0.000022 -0.035392 0.369638 0.005713 9 H 0.002175 0.001725 -0.000025 -0.043050 0.366953 -0.005607 10 C 0.000475 -0.000010 -0.000006 -0.041132 0.393335 -0.002399 11 C -0.000001 -0.000001 0.000000 -0.001565 -0.033174 0.000166 12 H -0.000001 0.000005 0.000000 -0.002153 -0.056454 0.004306 13 H -0.000001 0.000001 0.000000 0.000216 -0.012390 0.000020 14 H 0.000000 0.000000 0.000000 -0.000099 0.004905 0.000005 15 C 0.694002 -0.034265 -0.024080 0.379142 -0.036965 -0.034578 16 H -0.048085 0.006046 -0.008910 -0.050836 0.003964 -0.001289 7 8 9 10 11 12 1 C 0.000578 0.002001 0.002175 0.000475 -0.000001 -0.000001 2 H 0.000175 0.001550 0.001725 -0.000010 -0.000001 0.000005 3 H -0.000143 -0.000022 -0.000025 -0.000006 0.000000 0.000000 4 C 0.361519 -0.035392 -0.043050 -0.041132 -0.001565 -0.002153 5 C -0.037573 0.369638 0.366953 0.393335 -0.033174 -0.056454 6 H -0.040589 0.005713 -0.005607 -0.002399 0.000166 0.004306 7 H 0.595143 -0.005907 0.006236 0.000422 0.001554 -0.000139 8 H -0.005907 0.590937 -0.038809 -0.038659 -0.006325 0.005295 9 H 0.006236 -0.038809 0.599838 -0.034238 0.000864 -0.002112 10 C 0.000422 -0.038659 -0.034238 4.770763 0.685197 0.366412 11 C 0.001554 -0.006325 0.000864 0.685197 5.007667 -0.047499 12 H -0.000139 0.005295 -0.002112 0.366412 -0.047499 0.611033 13 H 0.000084 0.006917 0.000165 -0.035095 0.368726 0.006130 14 H -0.000048 0.000057 -0.000210 -0.024613 0.365293 -0.008213 15 C -0.033443 -0.002009 -0.002287 0.003765 -0.000019 -0.000006 16 H -0.001259 -0.000004 -0.000006 -0.000113 0.000000 0.000001 13 14 15 16 1 C -0.000001 0.000000 0.694002 -0.048085 2 H 0.000001 0.000000 -0.034265 0.006046 3 H 0.000000 0.000000 -0.024080 -0.008910 4 C 0.000216 -0.000099 0.379142 -0.050836 5 C -0.012390 0.004905 -0.036965 0.003964 6 H 0.000020 0.000005 -0.034578 -0.001289 7 H 0.000084 -0.000048 -0.033443 -0.001259 8 H 0.006917 0.000057 -0.002009 -0.000004 9 H 0.000165 -0.000210 -0.002287 -0.000006 10 C -0.035095 -0.024613 0.003765 -0.000113 11 C 0.368726 0.365293 -0.000019 0.000000 12 H 0.006130 -0.008213 -0.000006 0.000001 13 H 0.574178 -0.043704 -0.000009 0.000000 14 H -0.043704 0.568809 0.000002 0.000000 15 C -0.000009 0.000002 4.782414 0.365566 16 H 0.000000 0.000000 0.365566 0.610859 Mulliken atomic charges: 1 1 C -0.338562 2 H 0.138553 3 H 0.136412 4 C -0.296758 5 C -0.308706 6 H 0.144447 7 H 0.153389 8 H 0.145019 9 H 0.148387 10 C -0.044105 11 C -0.340882 12 H 0.123394 13 H 0.134762 14 H 0.137817 15 C -0.057230 16 H 0.124064 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063597 4 C 0.001078 5 C -0.015300 10 C 0.079289 11 C -0.068304 15 C 0.066834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 861.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0448 Y= 0.3140 Z= 0.0657 Tot= 0.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9712 YY= -37.2036 ZZ= -39.1426 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1346 YY= 0.9022 ZZ= -1.0368 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6130 YYY= 0.3421 ZZZ= 0.6255 XYY= 3.2214 XXY= 2.1809 XXZ= -2.7113 XZZ= -2.9365 YZZ= 0.6507 YYZ= 0.0024 XYZ= -4.2677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5896 YYYY= -147.9954 ZZZZ= -80.2463 XXXY= -10.3460 XXXZ= -1.0825 YYYX= 0.4258 YYYZ= 1.1371 ZZZX= 0.1831 ZZZY= 0.9574 XXYY= -183.5651 XXZZ= -184.3771 YYZZ= -36.7080 XXYZ= 4.9321 YYXZ= 0.8764 ZZXY= 1.9868 N-N= 2.139440145053D+02 E-N=-9.698558905464D+02 KE= 2.322210912785D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene DFT app4 6-31G optimisation||0,1|C,2. 5504796039,-0.7431526993,-0.0016117366|H,1.9568580386,-1.6224124216,0. 2334815941|H,3.6218472882,-0.8983548841,-0.0955443798|C,0.5495015192,0 .8266467575,-0.0691662735|C,-0.4085543437,-0.3315695873,0.2584219134|H ,0.4363433218,1.617948324,0.6888114854|H,0.2352986704,1.2948801123,-1. 0141553305|H,-0.333151943,-1.1058244813,-0.5152635229|H,-0.0891104701, -0.7954721905,1.2034479051|C,-1.8368718671,0.1243195373,0.3831804749|C ,-2.8469970384,-0.2896369561,-0.3825352915|H,-2.0335778139,0.860764695 5,1.1650251323|H,-2.7002308781,-1.0206747424,-1.1754874788|H,-3.859446 8786,0.0811569766,-0.2461036076|C,2.0095169448,0.4646015416,-0.1681620 486|H,2.6693058461,1.3013170176,-0.4039728356||Version=EM64W-G09RevC.0 1|State=1-A|HF=-234.6107887|RMSD=3.485e-009|RMSF=1.572e-005|Dipole=0.0 171662,0.1228194,0.0293569|Quadrupole=0.100705,0.6402052,-0.7409102,-0 .060191,-0.0753492,0.553277|PG=C01 [X(C6H10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 17:05:14 2013.