Entering Link 1 = C:\G09W\l1.exe PID= 1884. 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 22-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Hexatrienea nit2ci_631Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.89654 0.17861 0.3221 C -0.53979 -0.4806 0.28358 C 0.53979 0.4806 -0.28358 C 1.89654 -0.17861 -0.3221 C 2.93512 0.19757 0.39348 C -2.93512 -0.19757 -0.39348 H -1.98205 1.02557 0.98172 H -0.24235 -0.77568 1.28503 H -0.5807 -1.37685 -0.32616 H 0.24235 0.77568 -1.28503 H 0.5807 1.37685 0.32616 H 1.98205 -1.02557 -0.98172 H 3.87647 -0.31533 0.33916 H 2.88822 1.03745 1.06225 H -3.87647 0.31533 -0.33916 H -2.88822 -1.03745 -1.06225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3161 estimate D2E/DX2 ! ! R3 R(1,7) 1.0769 estimate D2E/DX2 ! ! R4 R(2,3) 1.5528 estimate D2E/DX2 ! ! R5 R(2,8) 1.0856 estimate D2E/DX2 ! ! R6 R(2,9) 1.0848 estimate D2E/DX2 ! ! R7 R(3,4) 1.5089 estimate D2E/DX2 ! ! R8 R(3,10) 1.0856 estimate D2E/DX2 ! ! R9 R(3,11) 1.0848 estimate D2E/DX2 ! ! R10 R(4,5) 1.3161 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0746 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.8057 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.5065 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.6797 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3488 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9726 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9612 estimate D2E/DX2 ! ! A7 A(3,2,8) 108.3445 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4122 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.715 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.3488 estimate D2E/DX2 ! ! A11 A(2,3,10) 108.3445 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4122 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9726 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9612 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.715 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.8057 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.5065 estimate D2E/DX2 ! ! A18 A(5,4,12) 119.6797 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.8675 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.8227 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3096 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.8675 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3096 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -125.2258 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -6.7722 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -64.2899 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 55.8156 estimate D2E/DX2 ! ! D6 D(7,1,2,9) 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.1082 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 1.0922 estimate D2E/DX2 ! ! D9 D(7,1,6,15) -0.1899 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -179.9896 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -58.9375 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 58.2397 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 58.9375 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -62.8228 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -58.2397 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 62.8228 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -114.6688 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 64.2899 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 125.2258 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -55.8156 estimate D2E/DX2 ! ! D24 D(11,3,4,5) 6.7722 estimate D2E/DX2 ! ! D25 D(11,3,4,12) -174.2691 estimate D2E/DX2 ! ! D26 D(3,4,5,13) 179.1082 estimate D2E/DX2 ! ! D27 D(3,4,5,14) -1.0922 estimate D2E/DX2 ! ! D28 D(12,4,5,13) 0.1899 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 179.9896 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 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508912 0.000000 3 C 2.528584 1.552751 0.000000 4 C 3.863945 2.528584 1.508912 0.000000 5 C 4.832226 3.542168 2.505221 1.316131 0.000000 6 C 1.316131 2.505221 3.542168 4.832226 5.935920 7 H 1.076923 2.199104 2.873614 4.265380 5.020973 8 H 2.138749 1.085559 2.156501 2.741205 3.440695 9 H 2.138015 1.084769 2.169656 2.751825 3.918887 10 H 2.741205 2.156501 1.085559 2.138749 3.225307 11 H 2.751825 2.169656 1.084769 2.138015 2.634106 12 H 4.265380 2.873614 2.199104 1.076923 2.072581 13 H 5.794125 4.419694 3.486361 2.091899 1.073380 14 H 4.917251 3.829100 2.763418 2.092521 1.074646 15 H 2.091899 3.486361 4.419694 5.794125 6.851884 16 H 2.092521 2.763418 3.829100 4.917251 6.128268 6 7 8 9 10 6 C 0.000000 7 H 2.072581 0.000000 8 H 3.225307 2.522507 0.000000 9 H 2.634106 3.073425 1.752655 0.000000 10 H 3.440695 3.185682 3.040861 2.496043 0.000000 11 H 3.918887 2.668496 2.496043 3.058959 1.752655 12 H 5.020973 4.876104 3.185682 2.668496 2.522507 13 H 6.851884 6.044263 4.251031 4.629884 4.127353 14 H 6.128268 4.870947 3.624574 4.448589 3.546667 15 H 1.073380 2.416190 4.127353 3.704818 4.251031 16 H 1.074646 3.042209 3.546667 2.445740 3.624574 11 12 13 14 15 11 H 0.000000 12 H 3.073425 0.000000 13 H 3.704818 2.416190 0.000000 14 H 2.445740 3.042209 1.824697 0.000000 15 H 4.629884 6.044263 7.808059 6.945958 0.000000 16 H 4.448589 4.870947 6.945958 6.495070 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053178 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 213.0976856069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609542585 A.U. after 13 cycles Convg = 0.4109D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24101 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48663 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54914 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76898 0.79559 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18440 1.19748 1.31240 1.32494 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84562 1.91067 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43406 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80636 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758300 0.389203 -0.043168 0.004245 -0.000024 0.696094 2 C 0.389203 5.051667 0.355138 -0.043168 -0.002430 -0.032573 3 C -0.043168 0.355138 5.051667 0.389203 -0.032573 -0.002430 4 C 0.004245 -0.043168 0.389203 4.758300 0.696094 -0.000024 5 C -0.000024 -0.002430 -0.032573 0.696094 4.993782 -0.000002 6 C 0.696094 -0.032573 -0.002430 -0.000024 -0.000002 4.993782 7 H 0.368935 -0.057389 -0.001889 0.000007 0.000001 -0.049100 8 H -0.031324 0.364677 -0.043139 0.000362 0.002030 0.001487 9 H -0.037341 0.369328 -0.038303 -0.002162 0.000078 -0.007220 10 H 0.000362 -0.043139 0.364677 -0.031324 0.001487 0.002030 11 H -0.002162 -0.038303 0.369328 -0.037341 -0.007220 0.000078 12 H 0.000007 -0.001889 -0.057389 0.368935 -0.049100 0.000001 13 H 0.000002 -0.000113 0.005339 -0.024941 0.366701 0.000000 14 H -0.000013 0.000234 -0.013613 -0.035493 0.370520 0.000000 15 H -0.024941 0.005339 -0.000113 0.000002 0.000000 0.366701 16 H -0.035493 -0.013613 0.000234 -0.000013 0.000000 0.370520 7 8 9 10 11 12 1 C 0.368935 -0.031324 -0.037341 0.000362 -0.002162 0.000007 2 C -0.057389 0.364677 0.369328 -0.043139 -0.038303 -0.001889 3 C -0.001889 -0.043139 -0.038303 0.364677 0.369328 -0.057389 4 C 0.000007 0.000362 -0.002162 -0.031324 -0.037341 0.368935 5 C 0.000001 0.002030 0.000078 0.001487 -0.007220 -0.049100 6 C -0.049100 0.001487 -0.007220 0.002030 0.000078 0.000001 7 H 0.610602 -0.002377 0.005550 -0.000183 0.003953 0.000006 8 H -0.002377 0.592128 -0.035776 0.006385 -0.004714 -0.000183 9 H 0.005550 -0.035776 0.594841 -0.004714 0.005537 0.003953 10 H -0.000183 0.006385 -0.004714 0.592128 -0.035776 -0.002377 11 H 0.003953 -0.004714 0.005537 -0.035776 0.594841 0.005550 12 H 0.000006 -0.000183 0.003953 -0.002377 0.005550 0.610602 13 H 0.000000 -0.000066 0.000005 -0.000224 0.000047 -0.008985 14 H 0.000000 0.000101 0.000025 0.000174 0.007242 0.006652 15 H -0.008985 -0.000224 0.000047 -0.000066 0.000005 0.000000 16 H 0.006652 0.000174 0.007242 0.000101 0.000025 0.000000 13 14 15 16 1 C 0.000002 -0.000013 -0.024941 -0.035493 2 C -0.000113 0.000234 0.005339 -0.013613 3 C 0.005339 -0.013613 -0.000113 0.000234 4 C -0.024941 -0.035493 0.000002 -0.000013 5 C 0.366701 0.370520 0.000000 0.000000 6 C 0.000000 0.000000 0.366701 0.370520 7 H 0.000000 0.000000 -0.008985 0.006652 8 H -0.000066 0.000101 -0.000224 0.000174 9 H 0.000005 0.000025 0.000047 0.007242 10 H -0.000224 0.000174 -0.000066 0.000101 11 H 0.000047 0.007242 0.000005 0.000025 12 H -0.008985 0.006652 0.000000 0.000000 13 H 0.570548 -0.045747 0.000000 0.000000 14 H -0.045747 0.575947 0.000000 0.000000 15 H 0.000000 0.000000 0.570548 -0.045747 16 H 0.000000 0.000000 -0.045747 0.575947 Mulliken atomic charges: 1 1 C -0.042682 2 C -0.302969 3 C -0.302969 4 C -0.042682 5 C -0.339342 6 C -0.339342 7 H 0.124220 8 H 0.150461 9 H 0.138910 10 H 0.150461 11 H 0.138910 12 H 0.124220 13 H 0.137432 14 H 0.133971 15 H 0.137432 16 H 0.133971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081538 2 C -0.013598 3 C -0.013598 4 C 0.081538 5 C -0.067939 6 C -0.067939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4418 YY= -37.7479 ZZ= -38.2036 XY= -0.9809 XZ= 0.7732 YZ= 2.3361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3107 YY= 0.3832 ZZ= -0.0725 XY= -0.9809 XZ= 0.7732 YZ= 2.3361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.3164 YYYY= -99.8960 ZZZZ= -95.1366 XXXY= -41.0943 XXXZ= -3.6468 YYYX= -18.7023 YYYZ= -2.4655 ZZZX= -24.1165 ZZZY= -4.8484 XXYY= -193.2745 XXZZ= -198.4477 YYZZ= -30.5619 XXYZ= 12.0439 YYXZ= -6.4347 ZZXY= -4.7591 N-N= 2.130976856069D+02 E-N=-9.683960903030D+02 KE= 2.325014489456D+02 Symmetry AG KE= 1.178149254936D+02 Symmetry AU KE= 1.146865234520D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018992995 -0.004959796 0.005549811 2 6 -0.003984974 0.014260226 -0.004728702 3 6 0.003984974 -0.014260226 0.004728702 4 6 -0.018992995 0.004959796 -0.005549811 5 6 0.009995877 0.002289319 0.005730804 6 6 -0.009995877 -0.002289319 -0.005730804 7 1 -0.001036007 0.008241078 0.006046315 8 1 0.002582563 -0.003029295 0.007523036 9 1 -0.000484340 -0.007280840 -0.003961650 10 1 -0.002582563 0.003029295 -0.007523036 11 1 0.000484340 0.007280840 0.003961650 12 1 0.001036007 -0.008241078 -0.006046315 13 1 0.008879358 -0.004703714 -0.000310119 14 1 -0.000442798 0.007878141 0.006155307 15 1 -0.008879358 0.004703714 0.000310119 16 1 0.000442798 -0.007878141 -0.006155307 ------------------------------------------------------------------- Cartesian Forces: Max 0.018992995 RMS 0.007199164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022403219 RMS 0.005335419 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27373391D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02398030 RMS(Int)= 0.00009053 Iteration 2 RMS(Cart)= 0.00009508 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001724 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R2 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R3 2.03509 0.01027 0.00000 0.02790 0.02790 2.06299 R4 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R5 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R6 2.04992 0.00826 0.00000 0.02304 0.02304 2.07296 R7 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R8 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R9 2.04992 0.00826 0.00000 0.02304 0.02304 2.07296 R10 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R11 2.03509 0.01027 0.00000 0.02790 0.02790 2.06299 R12 2.02839 0.01005 0.00000 0.02699 0.02699 2.05538 R13 2.03079 0.01001 0.00000 0.02700 0.02700 2.05778 R14 2.02839 0.01005 0.00000 0.02699 0.02699 2.05538 R15 2.03079 0.01001 0.00000 0.02700 0.02700 2.05778 A1 2.17827 0.00167 0.00000 0.00743 0.00743 2.18570 A2 2.01597 -0.00054 0.00000 -0.00191 -0.00191 2.01406 A3 2.08880 -0.00113 0.00000 -0.00556 -0.00556 2.08324 A4 1.94340 0.00302 0.00000 0.01623 0.01619 1.95960 A5 1.91938 -0.00056 0.00000 -0.00071 -0.00072 1.91867 A6 1.91919 -0.00117 0.00000 -0.00396 -0.00403 1.91515 A7 1.89097 -0.00106 0.00000 -0.00497 -0.00499 1.88598 A8 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A9 1.87998 -0.00008 0.00000 -0.00974 -0.00976 1.87022 A10 1.94340 0.00302 0.00000 0.01623 0.01619 1.95960 A11 1.89097 -0.00106 0.00000 -0.00497 -0.00499 1.88598 A12 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A13 1.91938 -0.00056 0.00000 -0.00071 -0.00072 1.91867 A14 1.91919 -0.00117 0.00000 -0.00396 -0.00403 1.91515 A15 1.87998 -0.00008 0.00000 -0.00974 -0.00976 1.87022 A16 2.17827 0.00167 0.00000 0.00743 0.00743 2.18570 A17 2.01597 -0.00054 0.00000 -0.00191 -0.00191 2.01406 A18 2.08880 -0.00113 0.00000 -0.00556 -0.00556 2.08324 A19 2.12699 0.00033 0.00000 0.00198 0.00198 2.12897 A20 2.12621 -0.00020 0.00000 -0.00120 -0.00120 2.12500 A21 2.02998 -0.00013 0.00000 -0.00078 -0.00078 2.02920 A22 2.12699 0.00033 0.00000 0.00198 0.00198 2.12897 A23 2.12621 -0.00020 0.00000 -0.00120 -0.00120 2.12500 A24 2.02998 -0.00013 0.00000 -0.00078 -0.00078 2.02920 D1 2.00135 0.00031 0.00000 0.01247 0.01246 2.01381 D2 -2.18560 0.00056 0.00000 0.01627 0.01627 -2.16933 D3 -0.11820 -0.00059 0.00000 0.00147 0.00148 -0.11672 D4 -1.12207 0.00037 0.00000 0.01535 0.01534 -1.10674 D5 0.97417 0.00062 0.00000 0.01914 0.01915 0.99331 D6 3.04157 -0.00053 0.00000 0.00434 0.00435 3.04592 D7 -3.12603 0.00009 0.00000 0.00304 0.00303 -3.12299 D8 0.01906 0.00010 0.00000 0.00357 0.00357 0.02263 D9 -0.00332 0.00003 0.00000 0.00009 0.00009 -0.00322 D10 -3.14141 0.00005 0.00000 0.00062 0.00063 -3.14079 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02865 0.00049 0.00000 0.00596 0.00593 -1.02272 D13 1.01648 -0.00034 0.00000 -0.00723 -0.00727 1.00921 D14 1.02865 -0.00049 0.00000 -0.00596 -0.00593 1.02272 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09646 -0.00083 0.00000 -0.01319 -0.01320 -1.10967 D17 -1.01648 0.00034 0.00000 0.00723 0.00727 -1.00921 D18 1.09646 0.00083 0.00000 0.01319 0.01320 1.10967 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.00135 -0.00031 0.00000 -0.01247 -0.01246 -2.01381 D21 1.12207 -0.00037 0.00000 -0.01535 -0.01534 1.10674 D22 2.18560 -0.00056 0.00000 -0.01627 -0.01627 2.16933 D23 -0.97417 -0.00062 0.00000 -0.01914 -0.01915 -0.99331 D24 0.11820 0.00059 0.00000 -0.00147 -0.00148 0.11672 D25 -3.04157 0.00053 0.00000 -0.00434 -0.00435 -3.04592 D26 3.12603 -0.00009 0.00000 -0.00304 -0.00303 3.12299 D27 -0.01906 -0.00010 0.00000 -0.00357 -0.00357 -0.02263 D28 0.00332 -0.00003 0.00000 -0.00009 -0.00009 0.00322 D29 3.14141 -0.00005 0.00000 -0.00062 -0.00063 3.14079 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.079131 0.001800 NO RMS Displacement 0.023946 0.001200 NO Predicted change in Energy=-2.164399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905680 0.177493 0.319045 2 6 0 -0.547196 -0.475924 0.277551 3 6 0 0.547196 0.475924 -0.277551 4 6 0 1.905680 -0.177493 -0.319045 5 6 0 2.965635 0.203512 0.397304 6 6 0 -2.965635 -0.203512 -0.397304 7 1 0 -1.990541 1.039450 0.983580 8 1 0 -0.249178 -0.784458 1.288395 9 1 0 -0.591170 -1.382948 -0.337835 10 1 0 0.249178 0.784458 -1.288395 11 1 0 0.591170 1.382948 0.337835 12 1 0 1.990541 -1.039450 -0.983580 13 1 0 3.918341 -0.317920 0.338408 14 1 0 2.924683 1.057690 1.071452 15 1 0 -3.918341 0.317920 -0.338408 16 1 0 -2.924683 -1.057690 -1.071452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508030 0.000000 3 C 2.541965 1.553011 0.000000 4 C 3.880675 2.541965 1.508030 0.000000 5 C 4.872014 3.579938 2.525567 1.334850 0.000000 6 C 1.334850 2.525567 3.579938 4.872014 5.998087 7 H 1.091686 2.208638 2.889312 4.284662 5.060257 8 H 2.146856 1.098096 2.162166 2.756027 3.479246 9 H 2.143457 1.096963 2.180577 2.772677 3.963351 10 H 2.756027 2.162166 1.098096 2.146856 3.249342 11 H 2.772677 2.180577 1.096963 2.143457 2.651923 12 H 4.284662 2.889312 2.208638 1.091686 2.098239 13 H 5.845086 4.468745 3.517700 2.121972 1.087661 14 H 4.967220 3.877653 2.794764 2.120737 1.088932 15 H 2.121972 3.517700 4.468745 5.845086 6.924124 16 H 2.120737 2.794764 3.877653 4.967220 6.200300 6 7 8 9 10 6 C 0.000000 7 H 2.098239 0.000000 8 H 3.249342 2.540059 0.000000 9 H 2.651923 3.093929 1.766288 0.000000 10 H 3.479246 3.200506 3.057729 2.511454 0.000000 11 H 3.963351 2.683321 2.511454 3.082960 1.766288 12 H 5.060257 4.903118 3.200506 2.683321 2.540059 13 H 6.924124 6.097015 4.299807 4.682657 4.162269 14 H 6.200300 4.916044 3.676134 4.505999 3.577969 15 H 1.087661 2.446358 4.162269 3.736712 4.299807 16 H 1.088932 3.081197 3.577969 2.467645 3.676134 11 12 13 14 15 11 H 0.000000 12 H 3.093929 0.000000 13 H 3.736712 2.446358 0.000000 14 H 2.467645 3.081197 1.848516 0.000000 15 H 4.682657 6.097015 7.891511 7.025805 0.000000 16 H 4.505999 4.916044 7.025805 6.578902 1.848516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905680 0.177493 0.319045 2 6 0 -0.547196 -0.475924 0.277551 3 6 0 0.547196 0.475924 -0.277551 4 6 0 1.905680 -0.177493 -0.319045 5 6 0 2.965635 0.203512 0.397304 6 6 0 -2.965635 -0.203512 -0.397304 7 1 0 -1.990541 1.039450 0.983580 8 1 0 -0.249178 -0.784458 1.288395 9 1 0 -0.591170 -1.382948 -0.337835 10 1 0 0.249178 0.784458 -1.288395 11 1 0 0.591170 1.382948 0.337835 12 1 0 1.990541 -1.039450 -0.983580 13 1 0 3.918341 -0.317920 0.338408 14 1 0 2.924683 1.057690 1.071452 15 1 0 -3.918341 0.317920 -0.338408 16 1 0 -2.924683 -1.057690 -1.071452 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8716759 1.3405417 1.3224308 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4115238760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611115 A.U. after 11 cycles Convg = 0.5497D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001060218 -0.001600981 -0.000809833 2 6 -0.001126098 0.003157050 -0.001306914 3 6 0.001126098 -0.003157050 0.001306914 4 6 -0.001060218 0.001600981 0.000809833 5 6 -0.000496169 -0.000627209 -0.000831931 6 6 0.000496169 0.000627209 0.000831931 7 1 -0.000653282 0.000217174 -0.000336278 8 1 -0.000046581 -0.000697629 0.000432489 9 1 0.000219786 -0.000566710 0.000028151 10 1 0.000046581 0.000697629 -0.000432489 11 1 -0.000219786 0.000566710 -0.000028151 12 1 0.000653282 -0.000217174 0.000336278 13 1 -0.000522172 0.000142195 -0.000295352 14 1 -0.000319560 -0.000217046 -0.000221874 15 1 0.000522172 -0.000142195 0.000295352 16 1 0.000319560 0.000217046 0.000221874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157050 RMS 0.000931611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001984801 RMS 0.000583975 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3966D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21836 0.21955 Eigenvalues --- 0.22001 0.22001 0.27329 0.30848 0.31460 Eigenvalues --- 0.34866 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37727 Eigenvalues --- 0.62905 0.67137 RFO step: Lambda=-1.01536349D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01778. Iteration 1 RMS(Cart)= 0.00933278 RMS(Int)= 0.00003714 Iteration 2 RMS(Cart)= 0.00005122 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 -0.00187 0.00003 -0.00589 -0.00586 2.84390 R2 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R3 2.06299 0.00002 -0.00050 0.00111 0.00062 2.06361 R4 2.93477 -0.00152 -0.00001 -0.00544 -0.00544 2.92932 R5 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07721 R6 2.07296 0.00044 -0.00041 0.00212 0.00171 2.07467 R7 2.84976 -0.00187 0.00003 -0.00589 -0.00586 2.84390 R8 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07721 R9 2.07296 0.00044 -0.00041 0.00212 0.00171 2.07467 R10 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R11 2.06299 0.00002 -0.00050 0.00111 0.00062 2.06361 R12 2.05538 -0.00051 -0.00048 -0.00033 -0.00081 2.05457 R13 2.05778 -0.00029 -0.00048 0.00025 -0.00023 2.05755 R14 2.05538 -0.00051 -0.00048 -0.00033 -0.00081 2.05457 R15 2.05778 -0.00029 -0.00048 0.00025 -0.00023 2.05755 A1 2.18570 0.00003 -0.00013 0.00044 0.00031 2.18600 A2 2.01406 0.00075 0.00003 0.00455 0.00459 2.01864 A3 2.08324 -0.00078 0.00010 -0.00493 -0.00484 2.07841 A4 1.95960 0.00036 -0.00029 0.00336 0.00307 1.96266 A5 1.91867 -0.00021 0.00001 -0.00116 -0.00115 1.91751 A6 1.91515 0.00004 0.00007 0.00132 0.00139 1.91654 A7 1.88598 0.00013 0.00009 0.00119 0.00128 1.88726 A8 1.91188 -0.00010 -0.00004 0.00029 0.00025 1.91213 A9 1.87022 -0.00024 0.00017 -0.00543 -0.00526 1.86497 A10 1.95960 0.00036 -0.00029 0.00336 0.00307 1.96266 A11 1.88598 0.00013 0.00009 0.00119 0.00128 1.88726 A12 1.91188 -0.00010 -0.00004 0.00029 0.00025 1.91213 A13 1.91867 -0.00021 0.00001 -0.00116 -0.00115 1.91751 A14 1.91515 0.00004 0.00007 0.00132 0.00139 1.91654 A15 1.87022 -0.00024 0.00017 -0.00543 -0.00526 1.86497 A16 2.18570 0.00003 -0.00013 0.00044 0.00031 2.18600 A17 2.01406 0.00075 0.00003 0.00455 0.00459 2.01864 A18 2.08324 -0.00078 0.00010 -0.00493 -0.00484 2.07841 A19 2.12897 -0.00019 -0.00004 -0.00112 -0.00116 2.12781 A20 2.12500 -0.00024 0.00002 -0.00153 -0.00151 2.12349 A21 2.02920 0.00044 0.00001 0.00265 0.00266 2.03186 A22 2.12897 -0.00019 -0.00004 -0.00112 -0.00116 2.12781 A23 2.12500 -0.00024 0.00002 -0.00153 -0.00151 2.12349 A24 2.02920 0.00044 0.00001 0.00265 0.00266 2.03186 D1 2.01381 0.00010 -0.00022 0.01861 0.01840 2.03220 D2 -2.16933 0.00036 -0.00029 0.02154 0.02125 -2.14808 D3 -0.11672 -0.00004 -0.00003 0.01502 0.01499 -0.10173 D4 -1.10674 0.00005 -0.00027 0.01532 0.01505 -1.09169 D5 0.99331 0.00030 -0.00034 0.01825 0.01790 1.01122 D6 3.04592 -0.00010 -0.00008 0.01173 0.01164 3.05757 D7 -3.12299 -0.00018 -0.00005 -0.00597 -0.00602 -3.12901 D8 0.02263 -0.00008 -0.00006 -0.00316 -0.00322 0.01940 D9 -0.00322 -0.00010 0.00000 -0.00245 -0.00246 -0.00568 D10 -3.14079 -0.00001 -0.00001 0.00036 0.00034 -3.14045 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02272 0.00005 -0.00011 0.00148 0.00137 -1.02135 D13 1.00921 -0.00022 0.00013 -0.00417 -0.00404 1.00517 D14 1.02272 -0.00005 0.00011 -0.00148 -0.00137 1.02135 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10967 -0.00027 0.00023 -0.00564 -0.00541 -1.11508 D17 -1.00921 0.00022 -0.00013 0.00417 0.00404 -1.00517 D18 1.10967 0.00027 -0.00023 0.00564 0.00541 1.11508 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.01381 -0.00010 0.00022 -0.01861 -0.01840 -2.03220 D21 1.10674 -0.00005 0.00027 -0.01532 -0.01505 1.09169 D22 2.16933 -0.00036 0.00029 -0.02154 -0.02125 2.14808 D23 -0.99331 -0.00030 0.00034 -0.01825 -0.01790 -1.01122 D24 0.11672 0.00004 0.00003 -0.01502 -0.01499 0.10173 D25 -3.04592 0.00010 0.00008 -0.01173 -0.01164 -3.05757 D26 3.12299 0.00018 0.00005 0.00597 0.00602 3.12901 D27 -0.02263 0.00008 0.00006 0.00316 0.00322 -0.01940 D28 0.00322 0.00010 0.00000 0.00245 0.00246 0.00568 D29 3.14079 0.00001 0.00001 -0.00036 -0.00034 3.14045 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.023521 0.001800 NO RMS Displacement 0.009333 0.001200 NO Predicted change in Energy=-5.238804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904329 0.179889 0.312491 2 6 0 -0.549713 -0.474412 0.271062 3 6 0 0.549713 0.474412 -0.271062 4 6 0 1.904329 -0.179889 -0.312491 5 6 0 2.967081 0.205295 0.395096 6 6 0 -2.967081 -0.205295 -0.395096 7 1 0 -1.990889 1.046602 0.971134 8 1 0 -0.258102 -0.793793 1.281617 9 1 0 -0.592484 -1.379478 -0.348886 10 1 0 0.258102 0.793793 -1.281617 11 1 0 0.592484 1.379478 0.348886 12 1 0 1.990889 -1.046602 -0.971134 13 1 0 3.919380 -0.315443 0.331557 14 1 0 2.928073 1.063777 1.063674 15 1 0 -3.919380 0.315443 -0.331557 16 1 0 -2.928073 -1.063777 -1.063674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504929 0.000000 3 C 2.539606 1.550130 0.000000 4 C 3.876327 2.539606 1.504929 0.000000 5 C 4.872177 3.584024 2.521877 1.333600 0.000000 6 C 1.333600 2.521877 3.584024 4.872177 6.000606 7 H 1.092014 2.209202 2.885326 4.280735 5.061728 8 H 2.144137 1.099210 2.161416 2.755751 3.490831 9 H 2.142424 1.097865 2.178894 2.770273 3.966802 10 H 2.755751 2.161416 1.099210 2.144137 3.239794 11 H 2.770273 2.178894 1.097865 2.142424 2.649444 12 H 4.280735 2.885326 2.209202 1.092014 2.094465 13 H 5.844767 4.472328 3.513073 2.119812 1.087234 14 H 4.969672 3.884489 2.790245 2.118629 1.088810 15 H 2.119812 3.513073 4.472328 5.844767 6.925569 16 H 2.118629 2.790245 3.884489 4.969672 6.204144 6 7 8 9 10 6 C 0.000000 7 H 2.094465 0.000000 8 H 3.239794 2.546763 0.000000 9 H 2.649444 3.095780 1.764477 0.000000 10 H 3.490831 3.193236 3.058932 2.513282 0.000000 11 H 3.966802 2.678024 2.513282 3.082673 1.764477 12 H 5.061728 4.899843 3.193236 2.678024 2.546763 13 H 6.925569 6.098812 4.310776 4.685306 4.151830 14 H 6.204144 4.919862 3.694560 4.512110 3.563990 15 H 1.087234 2.439401 4.151830 3.733804 4.310776 16 H 1.088810 3.077735 3.563990 2.462837 3.694560 11 12 13 14 15 11 H 0.000000 12 H 3.095780 0.000000 13 H 3.733804 2.439401 0.000000 14 H 2.462837 3.077735 1.849576 0.000000 15 H 4.685306 6.098812 7.892015 7.028107 0.000000 16 H 4.512110 4.919862 7.028107 6.583809 1.849576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904329 0.179889 0.312491 2 6 0 -0.549713 -0.474412 0.271062 3 6 0 0.549713 0.474412 -0.271062 4 6 0 1.904329 -0.179889 -0.312491 5 6 0 2.967081 0.205295 0.395096 6 6 0 -2.967081 -0.205295 -0.395096 7 1 0 -1.990889 1.046602 0.971134 8 1 0 -0.258102 -0.793793 1.281617 9 1 0 -0.592484 -1.379478 -0.348886 10 1 0 0.258102 0.793793 -1.281617 11 1 0 0.592484 1.379478 0.348886 12 1 0 1.990889 -1.046602 -0.971134 13 1 0 3.919380 -0.315443 0.331557 14 1 0 2.928073 1.063777 1.063674 15 1 0 -3.919380 0.315443 -0.331557 16 1 0 -2.928073 -1.063777 -1.063674 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0196217 1.3406037 1.3217092 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5600045377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611680844 A.U. after 9 cycles Convg = 0.9919D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000297593 -0.000337991 -0.000038805 2 6 -0.000144421 0.001026505 -0.000414762 3 6 0.000144421 -0.001026505 0.000414762 4 6 -0.000297593 0.000337991 0.000038805 5 6 0.000276432 0.000037786 -0.000132421 6 6 -0.000276432 -0.000037786 0.000132421 7 1 -0.000097314 0.000007461 -0.000241065 8 1 -0.000042913 -0.000267652 0.000038063 9 1 0.000017992 -0.000042186 0.000087774 10 1 0.000042913 0.000267652 -0.000038063 11 1 -0.000017992 0.000042186 -0.000087774 12 1 0.000097314 -0.000007461 0.000241065 13 1 -0.000236717 0.000088372 -0.000058542 14 1 -0.000057370 -0.000192551 -0.000080729 15 1 0.000236717 -0.000088372 0.000058542 16 1 0.000057370 0.000192551 0.000080729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026505 RMS 0.000274834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408242 RMS 0.000143525 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= -6.97D-05 DEPred=-5.24D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.26D-02 DXNew= 5.7124D-01 1.8774D-01 Trust test= 1.33D+00 RLast= 6.26D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00462 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03222 0.04059 Eigenvalues --- 0.04060 0.05005 0.05405 0.09179 0.09291 Eigenvalues --- 0.12813 0.12883 0.15614 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21285 0.21947 Eigenvalues --- 0.22000 0.22019 0.27193 0.31460 0.31906 Eigenvalues --- 0.35064 0.35331 0.35424 0.35488 0.36369 Eigenvalues --- 0.36435 0.36649 0.36714 0.36806 0.37350 Eigenvalues --- 0.62905 0.68138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.90924689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52591 -0.52591 Iteration 1 RMS(Cart)= 0.01213772 RMS(Int)= 0.00005207 Iteration 2 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84390 -0.00032 -0.00308 0.00060 -0.00249 2.84142 R2 2.52014 -0.00017 -0.00124 0.00088 -0.00036 2.51978 R3 2.06361 -0.00013 0.00033 -0.00045 -0.00013 2.06348 R4 2.92932 -0.00041 -0.00286 -0.00027 -0.00313 2.92619 R5 2.07721 0.00010 0.00111 -0.00005 0.00106 2.07826 R6 2.07467 -0.00001 0.00090 -0.00041 0.00048 2.07515 R7 2.84390 -0.00032 -0.00308 0.00060 -0.00249 2.84142 R8 2.07721 0.00010 0.00111 -0.00005 0.00106 2.07826 R9 2.07467 -0.00001 0.00090 -0.00041 0.00048 2.07515 R10 2.52014 -0.00017 -0.00124 0.00088 -0.00036 2.51978 R11 2.06361 -0.00013 0.00033 -0.00045 -0.00013 2.06348 R12 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R13 2.05755 -0.00020 -0.00012 -0.00041 -0.00053 2.05702 R14 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R15 2.05755 -0.00020 -0.00012 -0.00041 -0.00053 2.05702 A1 2.18600 0.00016 0.00016 0.00112 0.00128 2.18729 A2 2.01864 0.00008 0.00241 -0.00071 0.00170 2.02034 A3 2.07841 -0.00025 -0.00254 -0.00041 -0.00295 2.07546 A4 1.96266 0.00033 0.00161 0.00215 0.00375 1.96642 A5 1.91751 -0.00010 -0.00061 -0.00010 -0.00071 1.91680 A6 1.91654 -0.00011 0.00073 -0.00110 -0.00038 1.91616 A7 1.88726 -0.00003 0.00067 -0.00018 0.00050 1.88776 A8 1.91213 -0.00003 0.00013 0.00041 0.00054 1.91267 A9 1.86497 -0.00007 -0.00276 -0.00134 -0.00411 1.86086 A10 1.96266 0.00033 0.00161 0.00215 0.00375 1.96642 A11 1.88726 -0.00003 0.00067 -0.00018 0.00050 1.88776 A12 1.91213 -0.00003 0.00013 0.00041 0.00054 1.91267 A13 1.91751 -0.00010 -0.00061 -0.00010 -0.00071 1.91680 A14 1.91654 -0.00011 0.00073 -0.00110 -0.00038 1.91616 A15 1.86497 -0.00007 -0.00276 -0.00134 -0.00411 1.86086 A16 2.18600 0.00016 0.00016 0.00112 0.00128 2.18729 A17 2.01864 0.00008 0.00241 -0.00071 0.00170 2.02034 A18 2.07841 -0.00025 -0.00254 -0.00041 -0.00295 2.07546 A19 2.12781 -0.00007 -0.00061 -0.00018 -0.00079 2.12702 A20 2.12349 -0.00002 -0.00079 0.00039 -0.00040 2.12309 A21 2.03186 0.00008 0.00140 -0.00020 0.00120 2.03306 A22 2.12781 -0.00007 -0.00061 -0.00018 -0.00079 2.12702 A23 2.12349 -0.00002 -0.00079 0.00039 -0.00040 2.12309 A24 2.03186 0.00008 0.00140 -0.00020 0.00120 2.03306 D1 2.03220 0.00009 0.00968 0.01321 0.02289 2.05510 D2 -2.14808 0.00019 0.01118 0.01434 0.02552 -2.12256 D3 -0.10173 -0.00002 0.00789 0.01200 0.01989 -0.08184 D4 -1.09169 0.00007 0.00791 0.01289 0.02080 -1.07088 D5 1.01122 0.00018 0.00942 0.01402 0.02343 1.03465 D6 3.05757 -0.00003 0.00612 0.01168 0.01780 3.07537 D7 -3.12901 -0.00004 -0.00317 0.00003 -0.00314 -3.13215 D8 0.01940 -0.00007 -0.00170 -0.00253 -0.00423 0.01518 D9 -0.00568 -0.00002 -0.00129 0.00036 -0.00094 -0.00662 D10 -3.14045 -0.00005 0.00018 -0.00220 -0.00203 3.14071 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02135 0.00006 0.00072 0.00112 0.00185 -1.01950 D13 1.00517 -0.00006 -0.00212 -0.00035 -0.00247 1.00270 D14 1.02135 -0.00006 -0.00072 -0.00112 -0.00185 1.01950 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11508 -0.00011 -0.00284 -0.00147 -0.00432 -1.11940 D17 -1.00517 0.00006 0.00212 0.00035 0.00247 -1.00270 D18 1.11508 0.00011 0.00284 0.00147 0.00432 1.11940 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.03220 -0.00009 -0.00968 -0.01321 -0.02289 -2.05510 D21 1.09169 -0.00007 -0.00791 -0.01289 -0.02080 1.07088 D22 2.14808 -0.00019 -0.01118 -0.01434 -0.02552 2.12256 D23 -1.01122 -0.00018 -0.00942 -0.01402 -0.02343 -1.03465 D24 0.10173 0.00002 -0.00789 -0.01200 -0.01989 0.08184 D25 -3.05757 0.00003 -0.00612 -0.01168 -0.01780 -3.07537 D26 3.12901 0.00004 0.00317 -0.00003 0.00314 3.13215 D27 -0.01940 0.00007 0.00170 0.00253 0.00423 -0.01518 D28 0.00568 0.00002 0.00129 -0.00036 0.00094 0.00662 D29 3.14045 0.00005 -0.00018 0.00220 0.00203 -3.14071 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.030145 0.001800 NO RMS Displacement 0.012129 0.001200 NO Predicted change in Energy=-1.791329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905693 0.181838 0.304705 2 6 0 -0.553043 -0.473512 0.263385 3 6 0 0.553043 0.473512 -0.263385 4 6 0 1.905693 -0.181838 -0.304705 5 6 0 2.973281 0.208912 0.392110 6 6 0 -2.973281 -0.208912 -0.392110 7 1 0 -1.990346 1.054799 0.955182 8 1 0 -0.268315 -0.805207 1.272544 9 1 0 -0.595418 -1.374426 -0.363056 10 1 0 0.268315 0.805207 -1.272544 11 1 0 0.595418 1.374426 0.363056 12 1 0 1.990346 -1.054799 -0.955182 13 1 0 3.924310 -0.312861 0.325659 14 1 0 2.938387 1.072134 1.054323 15 1 0 -3.924310 0.312861 -0.325659 16 1 0 -2.938387 -1.072134 -1.054323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503614 0.000000 3 C 2.540312 1.548472 0.000000 4 C 3.876894 2.540312 1.503614 0.000000 5 C 4.879832 3.594055 2.521356 1.333409 0.000000 6 C 1.333409 2.521356 3.594055 4.879832 6.012584 7 H 1.091946 2.209108 2.879518 4.277349 5.066573 8 H 2.142890 1.099770 2.160747 2.757284 3.508781 9 H 2.141188 1.098121 2.178020 2.771502 3.976536 10 H 2.757284 2.160747 1.099770 2.142890 3.231637 11 H 2.771502 2.178020 1.098121 2.141188 2.648301 12 H 4.277349 2.879518 2.209108 1.091946 2.092444 13 H 5.850992 4.480667 3.511524 2.118806 1.086794 14 H 4.981934 3.899319 2.790084 2.117985 1.088529 15 H 2.118806 3.511524 4.480667 5.850992 6.935615 16 H 2.117985 2.790084 3.899319 4.981934 6.219410 6 7 8 9 10 6 C 0.000000 7 H 2.092444 0.000000 8 H 3.231637 2.554551 0.000000 9 H 2.648301 3.095918 1.762439 0.000000 10 H 3.508781 3.182233 3.059228 2.514757 0.000000 11 H 3.976536 2.671881 2.514757 3.082452 1.762439 12 H 5.066573 4.893445 3.182233 2.671881 2.554551 13 H 6.935615 6.103274 4.326327 4.693526 4.143746 14 H 6.219410 4.929761 3.722226 4.525748 3.551738 15 H 1.086794 2.435414 4.143746 3.732273 4.326327 16 H 1.088529 3.075831 3.551738 2.461450 3.722226 11 12 13 14 15 11 H 0.000000 12 H 3.095918 0.000000 13 H 3.732273 2.435414 0.000000 14 H 2.461450 3.075831 1.849650 0.000000 15 H 4.693526 6.103274 7.900417 7.041126 0.000000 16 H 4.525748 4.929761 7.041126 6.601572 1.849650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905693 0.181838 0.304705 2 6 0 -0.553043 -0.473512 0.263385 3 6 0 0.553043 0.473512 -0.263385 4 6 0 1.905693 -0.181838 -0.304705 5 6 0 2.973281 0.208912 0.392110 6 6 0 -2.973281 -0.208912 -0.392110 7 1 0 -1.990346 1.054799 0.955182 8 1 0 -0.268315 -0.805207 1.272544 9 1 0 -0.595418 -1.374426 -0.363056 10 1 0 0.268315 0.805207 -1.272544 11 1 0 0.595418 1.374426 0.363056 12 1 0 1.990346 -1.054799 -0.955182 13 1 0 3.924310 -0.312861 0.325659 14 1 0 2.938387 1.072134 1.054323 15 1 0 -3.924310 0.312861 -0.325659 16 1 0 -2.938387 -1.072134 -1.054323 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1943632 1.3369187 1.3171408 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5379198533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611701724 A.U. after 9 cycles Convg = 0.8889D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000221886 0.000296628 0.000032737 2 6 0.000354008 -0.000339143 0.000081796 3 6 -0.000354008 0.000339143 -0.000081796 4 6 0.000221886 -0.000296628 -0.000032737 5 6 0.000023791 0.000163884 0.000040989 6 6 -0.000023791 -0.000163884 -0.000040989 7 1 0.000121883 -0.000006366 -0.000028162 8 1 -0.000068272 0.000032586 -0.000041612 9 1 -0.000031548 0.000107182 -0.000020561 10 1 0.000068272 -0.000032586 0.000041612 11 1 0.000031548 -0.000107182 0.000020561 12 1 -0.000121883 0.000006366 0.000028162 13 1 0.000038887 0.000008358 -0.000010894 14 1 0.000049505 -0.000023916 0.000025465 15 1 -0.000038887 -0.000008358 0.000010894 16 1 -0.000049505 0.000023916 -0.000025465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354008 RMS 0.000137818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244605 RMS 0.000066611 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-05 DEPred=-1.79D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.74D-02 DXNew= 5.7124D-01 2.3207D-01 Trust test= 1.17D+00 RLast= 7.74D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00321 0.00648 0.01692 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05424 0.09194 0.09334 Eigenvalues --- 0.12841 0.12911 0.15945 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16871 0.21783 0.21942 Eigenvalues --- 0.22000 0.22034 0.27217 0.31460 0.33715 Eigenvalues --- 0.35279 0.35331 0.35424 0.35832 0.36369 Eigenvalues --- 0.36534 0.36649 0.36761 0.36806 0.37464 Eigenvalues --- 0.62905 0.69569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.33903608D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35491 -0.48720 0.13229 Iteration 1 RMS(Cart)= 0.00597490 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 8.45D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84142 0.00024 -0.00011 0.00039 0.00028 2.84170 R2 2.51978 0.00017 0.00018 -0.00005 0.00014 2.51991 R3 2.06348 -0.00003 -0.00013 0.00008 -0.00004 2.06344 R4 2.92619 0.00000 -0.00039 -0.00036 -0.00075 2.92544 R5 2.07826 -0.00007 0.00010 -0.00004 0.00006 2.07832 R6 2.07515 -0.00007 -0.00005 0.00000 -0.00006 2.07509 R7 2.84142 0.00024 -0.00011 0.00039 0.00028 2.84170 R8 2.07826 -0.00007 0.00010 -0.00004 0.00006 2.07832 R9 2.07515 -0.00007 -0.00005 0.00000 -0.00006 2.07509 R10 2.51978 0.00017 0.00018 -0.00005 0.00014 2.51991 R11 2.06348 -0.00003 -0.00013 0.00008 -0.00004 2.06344 R12 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05373 R13 2.05702 0.00000 -0.00016 0.00012 -0.00004 2.05698 R14 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05373 R15 2.05702 0.00000 -0.00016 0.00012 -0.00004 2.05698 A1 2.18729 -0.00001 0.00041 -0.00034 0.00007 2.18736 A2 2.02034 -0.00011 0.00000 -0.00033 -0.00033 2.02001 A3 2.07546 0.00012 -0.00041 0.00069 0.00029 2.07574 A4 1.96642 -0.00004 0.00093 -0.00078 0.00014 1.96656 A5 1.91680 -0.00001 -0.00010 -0.00046 -0.00056 1.91624 A6 1.91616 -0.00001 -0.00032 0.00006 -0.00025 1.91591 A7 1.88776 0.00003 0.00001 0.00042 0.00043 1.88819 A8 1.91267 0.00002 0.00016 0.00013 0.00029 1.91296 A9 1.86086 0.00002 -0.00076 0.00072 -0.00004 1.86082 A10 1.96642 -0.00004 0.00093 -0.00078 0.00014 1.96656 A11 1.88776 0.00003 0.00001 0.00042 0.00043 1.88819 A12 1.91267 0.00002 0.00016 0.00013 0.00029 1.91296 A13 1.91680 -0.00001 -0.00010 -0.00046 -0.00056 1.91624 A14 1.91616 -0.00001 -0.00032 0.00006 -0.00025 1.91591 A15 1.86086 0.00002 -0.00076 0.00072 -0.00004 1.86082 A16 2.18729 -0.00001 0.00041 -0.00034 0.00007 2.18736 A17 2.02034 -0.00011 0.00000 -0.00033 -0.00033 2.02001 A18 2.07546 0.00012 -0.00041 0.00069 0.00029 2.07574 A19 2.12702 -0.00001 -0.00013 -0.00016 -0.00029 2.12673 A20 2.12309 0.00006 0.00006 0.00030 0.00036 2.12345 A21 2.03306 -0.00005 0.00007 -0.00015 -0.00007 2.03299 A22 2.12702 -0.00001 -0.00013 -0.00016 -0.00029 2.12673 A23 2.12309 0.00006 0.00006 0.00030 0.00036 2.12345 A24 2.03306 -0.00005 0.00007 -0.00015 -0.00007 2.03299 D1 2.05510 0.00005 0.00569 0.00609 0.01178 2.06688 D2 -2.12256 0.00004 0.00625 0.00578 0.01202 -2.11053 D3 -0.08184 0.00005 0.00508 0.00642 0.01149 -0.07034 D4 -1.07088 0.00002 0.00539 0.00413 0.00953 -1.06136 D5 1.03465 0.00002 0.00595 0.00382 0.00977 1.04442 D6 3.07537 0.00003 0.00478 0.00446 0.00924 3.08461 D7 -3.13215 -0.00003 -0.00032 -0.00233 -0.00264 -3.13479 D8 0.01518 -0.00003 -0.00107 -0.00117 -0.00224 0.01294 D9 -0.00662 -0.00001 -0.00001 -0.00032 -0.00033 -0.00695 D10 3.14071 -0.00001 -0.00077 0.00084 0.00007 3.14078 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01950 -0.00003 0.00047 -0.00079 -0.00032 -1.01982 D13 1.00270 0.00003 -0.00034 0.00036 0.00002 1.00272 D14 1.01950 0.00003 -0.00047 0.00079 0.00032 1.01982 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11940 0.00005 -0.00082 0.00116 0.00034 -1.11906 D17 -1.00270 -0.00003 0.00034 -0.00036 -0.00002 -1.00272 D18 1.11940 -0.00005 0.00082 -0.00116 -0.00034 1.11906 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.05510 -0.00005 -0.00569 -0.00609 -0.01178 -2.06688 D21 1.07088 -0.00002 -0.00539 -0.00413 -0.00953 1.06136 D22 2.12256 -0.00004 -0.00625 -0.00578 -0.01202 2.11053 D23 -1.03465 -0.00002 -0.00595 -0.00382 -0.00977 -1.04442 D24 0.08184 -0.00005 -0.00508 -0.00642 -0.01149 0.07034 D25 -3.07537 -0.00003 -0.00478 -0.00446 -0.00924 -3.08461 D26 3.13215 0.00003 0.00032 0.00233 0.00264 3.13479 D27 -0.01518 0.00003 0.00107 0.00117 0.00224 -0.01294 D28 0.00662 0.00001 0.00001 0.00032 0.00033 0.00695 D29 -3.14071 0.00001 0.00077 -0.00084 -0.00007 -3.14078 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.014312 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-2.413613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906286 0.183250 0.300647 2 6 0 -0.554260 -0.473760 0.259772 3 6 0 0.554260 0.473760 -0.259772 4 6 0 1.906286 -0.183250 -0.300647 5 6 0 2.976192 0.210607 0.390981 6 6 0 -2.976192 -0.210607 -0.390981 7 1 0 -1.988602 1.058876 0.947794 8 1 0 -0.273151 -0.810396 1.268344 9 1 0 -0.596575 -1.371874 -0.370629 10 1 0 0.273151 0.810396 -1.268344 11 1 0 0.596575 1.371874 0.370629 12 1 0 1.988602 -1.058876 -0.947794 13 1 0 3.927031 -0.311321 0.323112 14 1 0 2.943767 1.076568 1.049697 15 1 0 -3.927031 0.311321 -0.323112 16 1 0 -2.943767 -1.076568 -1.049697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503764 0.000000 3 C 2.540227 1.548076 0.000000 4 C 3.877058 2.540227 1.503764 0.000000 5 C 4.883390 3.598564 2.521603 1.333481 0.000000 6 C 1.333481 2.521603 3.598564 4.883390 6.018285 7 H 1.091923 2.209001 2.875191 4.274533 5.067423 8 H 2.142638 1.099801 2.160741 2.757714 3.517164 9 H 2.141113 1.098091 2.177861 2.771649 3.981075 10 H 2.757714 2.160741 1.099801 2.142638 3.227930 11 H 2.771649 2.177861 1.098091 2.141113 2.647930 12 H 4.274533 2.875191 2.209001 1.091923 2.092663 13 H 5.854288 4.484682 3.511651 2.118700 1.086789 14 H 4.988197 3.906878 2.790668 2.118239 1.088507 15 H 2.118700 3.511651 4.484682 5.854288 6.940789 16 H 2.118239 2.790668 3.906878 4.988197 6.227221 6 7 8 9 10 6 C 0.000000 7 H 2.092663 0.000000 8 H 3.227930 2.557284 0.000000 9 H 2.647930 3.095889 1.762411 0.000000 10 H 3.517164 3.176246 3.059443 2.514879 0.000000 11 H 3.981075 2.667251 2.514879 3.082406 1.762411 12 H 5.067423 4.888382 3.176246 2.667251 2.557284 13 H 6.940789 6.104292 4.334059 4.697772 4.140268 14 H 6.227221 4.933453 3.735907 4.532794 3.546315 15 H 1.086789 2.435476 4.140268 3.731935 4.334059 16 H 1.088507 3.076106 3.546315 2.461229 3.735907 11 12 13 14 15 11 H 0.000000 12 H 3.095889 0.000000 13 H 3.731935 2.435476 0.000000 14 H 2.461229 3.076106 1.849587 0.000000 15 H 4.697772 6.104292 7.905162 7.048267 0.000000 16 H 4.532794 4.933453 7.048267 6.611090 1.849587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906286 0.183250 0.300647 2 6 0 -0.554260 -0.473760 0.259772 3 6 0 0.554260 0.473760 -0.259772 4 6 0 1.906286 -0.183250 -0.300647 5 6 0 2.976192 0.210607 0.390981 6 6 0 -2.976192 -0.210607 -0.390981 7 1 0 -1.988602 1.058876 0.947794 8 1 0 -0.273151 -0.810396 1.268344 9 1 0 -0.596575 -1.371874 -0.370629 10 1 0 0.273151 0.810396 -1.268344 11 1 0 0.596575 1.371874 0.370629 12 1 0 1.988602 -1.058876 -0.947794 13 1 0 3.927031 -0.311321 0.323112 14 1 0 2.943767 1.076568 1.049697 15 1 0 -3.927031 0.311321 -0.323112 16 1 0 -2.943767 -1.076568 -1.049697 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2664272 1.3352242 1.3149628 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5044389949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611705324 A.U. after 8 cycles Convg = 0.4749D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000232139 0.000127399 0.000033336 2 6 0.000192542 -0.000264877 0.000062326 3 6 -0.000192542 0.000264877 -0.000062326 4 6 0.000232139 -0.000127399 -0.000033336 5 6 -0.000029816 0.000069158 -0.000024017 6 6 0.000029816 -0.000069158 0.000024017 7 1 0.000080823 -0.000000745 -0.000014019 8 1 -0.000033711 0.000046547 -0.000031709 9 1 -0.000023195 0.000074077 -0.000010351 10 1 0.000033711 -0.000046547 0.000031709 11 1 0.000023195 -0.000074077 0.000010351 12 1 -0.000080823 0.000000745 0.000014019 13 1 0.000039288 -0.000013769 0.000025971 14 1 0.000023345 -0.000012927 0.000017904 15 1 -0.000039288 0.000013769 -0.000025971 16 1 -0.000023345 0.000012927 -0.000017904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264877 RMS 0.000093365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195150 RMS 0.000045372 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= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.7124D-01 1.1232D-01 Trust test= 1.49D+00 RLast= 3.74D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00648 0.01704 0.01750 Eigenvalues --- 0.03138 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04029 0.05290 0.05392 0.09187 0.09337 Eigenvalues --- 0.12843 0.12909 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16100 0.21736 0.21943 Eigenvalues --- 0.22000 0.22059 0.27508 0.31460 0.32281 Eigenvalues --- 0.35099 0.35331 0.35424 0.35446 0.36369 Eigenvalues --- 0.36417 0.36649 0.36707 0.36806 0.37741 Eigenvalues --- 0.62905 0.68506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.10345587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44985 -0.39670 -0.15878 0.10563 Iteration 1 RMS(Cart)= 0.00269425 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84170 0.00020 0.00062 0.00014 0.00075 2.84245 R2 2.51991 0.00005 0.00029 -0.00027 0.00003 2.51994 R3 2.06344 -0.00002 -0.00009 0.00003 -0.00007 2.06337 R4 2.92544 0.00009 0.00007 0.00007 0.00014 2.92558 R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R6 2.07509 -0.00005 -0.00018 0.00000 -0.00018 2.07491 R7 2.84170 0.00020 0.00062 0.00014 0.00075 2.84245 R8 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R9 2.07509 -0.00005 -0.00018 0.00000 -0.00018 2.07491 R10 2.51991 0.00005 0.00029 -0.00027 0.00003 2.51994 R11 2.06344 -0.00002 -0.00009 0.00003 -0.00007 2.06337 R12 2.05373 0.00004 0.00004 0.00007 0.00011 2.05384 R13 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 R14 2.05373 0.00004 0.00004 0.00007 0.00011 2.05384 R15 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 A1 2.18736 -0.00001 0.00007 -0.00013 -0.00006 2.18730 A2 2.02001 -0.00007 -0.00054 -0.00001 -0.00056 2.01945 A3 2.07574 0.00008 0.00048 0.00013 0.00061 2.07636 A4 1.96656 -0.00001 -0.00006 -0.00008 -0.00014 1.96642 A5 1.91624 -0.00001 -0.00017 -0.00023 -0.00040 1.91584 A6 1.91591 -0.00001 -0.00028 0.00003 -0.00025 1.91566 A7 1.88819 0.00000 0.00008 0.00008 0.00016 1.88834 A8 1.91296 0.00001 0.00013 -0.00002 0.00011 1.91307 A9 1.86082 0.00003 0.00032 0.00024 0.00056 1.86137 A10 1.96656 -0.00001 -0.00006 -0.00008 -0.00014 1.96642 A11 1.88819 0.00000 0.00008 0.00008 0.00016 1.88834 A12 1.91296 0.00001 0.00013 -0.00002 0.00011 1.91307 A13 1.91624 -0.00001 -0.00017 -0.00023 -0.00040 1.91584 A14 1.91591 -0.00001 -0.00028 0.00003 -0.00025 1.91566 A15 1.86082 0.00003 0.00032 0.00024 0.00056 1.86137 A16 2.18736 -0.00001 0.00007 -0.00013 -0.00006 2.18730 A17 2.02001 -0.00007 -0.00054 -0.00001 -0.00056 2.01945 A18 2.07574 0.00008 0.00048 0.00013 0.00061 2.07636 A19 2.12673 0.00002 -0.00005 0.00014 0.00009 2.12682 A20 2.12345 0.00002 0.00030 -0.00012 0.00018 2.12362 A21 2.03299 -0.00004 -0.00025 -0.00001 -0.00026 2.03273 A22 2.12673 0.00002 -0.00005 0.00014 0.00009 2.12682 A23 2.12345 0.00002 0.00030 -0.00012 0.00018 2.12362 A24 2.03299 -0.00004 -0.00025 -0.00001 -0.00026 2.03273 D1 2.06688 0.00001 0.00457 0.00042 0.00499 2.07187 D2 -2.11053 0.00000 0.00452 0.00030 0.00482 -2.10571 D3 -0.07034 0.00002 0.00464 0.00048 0.00512 -0.06522 D4 -1.06136 0.00002 0.00380 0.00128 0.00509 -1.05627 D5 1.04442 0.00001 0.00375 0.00116 0.00492 1.04934 D6 3.08461 0.00002 0.00387 0.00134 0.00521 3.08982 D7 -3.13479 0.00002 -0.00072 0.00096 0.00023 -3.13456 D8 0.01294 -0.00001 -0.00089 0.00017 -0.00073 0.01221 D9 -0.00695 0.00001 0.00006 0.00007 0.00013 -0.00682 D10 3.14078 -0.00002 -0.00011 -0.00072 -0.00083 3.13995 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01982 -0.00002 -0.00019 -0.00029 -0.00048 -1.02030 D13 1.00272 0.00002 0.00030 0.00003 0.00033 1.00305 D14 1.01982 0.00002 0.00019 0.00029 0.00048 1.02030 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11906 0.00003 0.00049 0.00032 0.00081 -1.11825 D17 -1.00272 -0.00002 -0.00030 -0.00003 -0.00033 -1.00305 D18 1.11906 -0.00003 -0.00049 -0.00032 -0.00081 1.11825 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.06688 -0.00001 -0.00457 -0.00042 -0.00499 -2.07187 D21 1.06136 -0.00002 -0.00380 -0.00128 -0.00509 1.05627 D22 2.11053 0.00000 -0.00452 -0.00030 -0.00482 2.10571 D23 -1.04442 -0.00001 -0.00375 -0.00116 -0.00492 -1.04934 D24 0.07034 -0.00002 -0.00464 -0.00048 -0.00512 0.06522 D25 -3.08461 -0.00002 -0.00387 -0.00134 -0.00521 -3.08982 D26 3.13479 -0.00002 0.00072 -0.00096 -0.00023 3.13456 D27 -0.01294 0.00001 0.00089 -0.00017 0.00073 -0.01221 D28 0.00695 -0.00001 -0.00006 -0.00007 -0.00013 0.00682 D29 -3.14078 0.00002 0.00011 0.00072 0.00083 -3.13995 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-6.760445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906797 0.183608 0.299231 2 6 0 -0.554695 -0.474148 0.258241 3 6 0 0.554695 0.474148 -0.258241 4 6 0 1.906797 -0.183608 -0.299231 5 6 0 2.977650 0.211547 0.390213 6 6 0 -2.977650 -0.211547 -0.390213 7 1 0 -1.987407 1.060740 0.944492 8 1 0 -0.275049 -0.812752 1.266473 9 1 0 -0.597063 -1.370688 -0.374229 10 1 0 0.275049 0.812752 -1.266473 11 1 0 0.597063 1.370688 0.374229 12 1 0 1.987407 -1.060740 -0.944492 13 1 0 3.928279 -0.310928 0.322674 14 1 0 2.946269 1.078639 1.047481 15 1 0 -3.928279 0.310928 -0.322674 16 1 0 -2.946269 -1.078639 -1.047481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504162 0.000000 3 C 2.540499 1.548149 0.000000 4 C 3.877694 2.540499 1.504162 0.000000 5 C 4.885375 3.600703 2.521937 1.333494 0.000000 6 C 1.333494 2.521937 3.600703 4.885375 6.021103 7 H 1.091888 2.208955 2.872793 4.273181 5.067558 8 H 2.142637 1.099721 2.160865 2.758207 3.520947 9 H 2.141212 1.097997 2.177939 2.772021 3.983267 10 H 2.758207 2.160865 1.099721 2.142637 3.226470 11 H 2.772021 2.177939 1.097997 2.141212 2.647841 12 H 4.273181 2.872793 2.208955 1.091888 2.093020 13 H 5.856043 4.486407 3.512104 2.118812 1.086847 14 H 4.991314 3.910345 2.791047 2.118349 1.088501 15 H 2.118812 3.512104 4.486407 5.856043 6.943338 16 H 2.118349 2.791047 3.910345 4.991314 6.230920 6 7 8 9 10 6 C 0.000000 7 H 2.093020 0.000000 8 H 3.226470 2.558479 0.000000 9 H 2.647841 3.095791 1.762637 0.000000 10 H 3.520947 3.173101 3.059524 2.514774 0.000000 11 H 3.983267 2.664724 2.514774 3.082412 1.762637 12 H 5.067558 4.885497 3.173101 2.664724 2.558479 13 H 6.943338 6.104381 4.337113 4.699733 4.139340 14 H 6.230920 4.934784 3.741952 4.536041 3.544079 15 H 1.086847 2.436167 4.139340 3.731955 4.337113 16 H 1.088501 3.076412 3.544079 2.461165 3.741952 11 12 13 14 15 11 H 0.000000 12 H 3.095791 0.000000 13 H 3.731955 2.436167 0.000000 14 H 2.461165 3.076412 1.849482 0.000000 15 H 4.699733 6.104381 7.907508 7.051675 0.000000 16 H 4.536041 4.934784 7.051675 6.615491 1.849482 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906797 0.183608 0.299231 2 6 0 -0.554695 -0.474148 0.258241 3 6 0 0.554695 0.474148 -0.258241 4 6 0 1.906797 -0.183608 -0.299231 5 6 0 2.977650 0.211547 0.390213 6 6 0 -2.977650 -0.211547 -0.390213 7 1 0 -1.987407 1.060740 0.944492 8 1 0 -0.275049 -0.812752 1.266473 9 1 0 -0.597063 -1.370688 -0.374229 10 1 0 0.275049 0.812752 -1.266473 11 1 0 0.597063 1.370688 0.374229 12 1 0 1.987407 -1.060740 -0.944492 13 1 0 3.928279 -0.310928 0.322674 14 1 0 2.946269 1.078639 1.047481 15 1 0 -3.928279 0.310928 -0.322674 16 1 0 -2.946269 -1.078639 -1.047481 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2933530 1.3343045 1.3138426 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4758446377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611706075 A.U. after 7 cycles Convg = 0.7096D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016964 0.000016343 -0.000024596 2 6 0.000015558 -0.000025336 0.000016436 3 6 -0.000015558 0.000025336 -0.000016436 4 6 0.000016964 -0.000016343 0.000024596 5 6 -0.000011991 -0.000020221 -0.000003499 6 6 0.000011991 0.000020221 0.000003499 7 1 0.000008224 -0.000000788 0.000009480 8 1 0.000006057 0.000002747 -0.000000557 9 1 -0.000005195 0.000007541 0.000000139 10 1 -0.000006057 -0.000002747 0.000000557 11 1 0.000005195 -0.000007541 -0.000000139 12 1 -0.000008224 0.000000788 -0.000009480 13 1 0.000007422 0.000003424 -0.000000803 14 1 0.000003995 0.000003637 -0.000003588 15 1 -0.000007422 -0.000003424 0.000000803 16 1 -0.000003995 -0.000003637 0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025336 RMS 0.000011681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012831 RMS 0.000005864 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= -7.52D-07 DEPred=-6.76D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.77D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00241 0.00648 0.01705 0.01767 Eigenvalues --- 0.03139 0.03198 0.03198 0.03350 0.04028 Eigenvalues --- 0.04030 0.04834 0.05392 0.09213 0.09335 Eigenvalues --- 0.12841 0.12935 0.14612 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16106 0.21597 0.21944 Eigenvalues --- 0.22000 0.22037 0.27308 0.29999 0.31460 Eigenvalues --- 0.35065 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36423 0.36649 0.36710 0.36806 0.37832 Eigenvalues --- 0.62905 0.68076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.29923060D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89513 0.20086 -0.12432 0.02452 0.00381 Iteration 1 RMS(Cart)= 0.00008377 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.43D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84245 0.00001 0.00004 0.00002 0.00006 2.84252 R2 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R3 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R4 2.92558 0.00000 0.00002 -0.00001 0.00002 2.92559 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.07491 -0.00001 -0.00001 -0.00001 -0.00002 2.07489 R7 2.84245 0.00001 0.00004 0.00002 0.00006 2.84252 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.07491 -0.00001 -0.00001 -0.00001 -0.00002 2.07489 R10 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R11 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R12 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R13 2.05697 0.00000 0.00001 0.00000 0.00001 2.05698 R14 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R15 2.05697 0.00000 0.00001 0.00000 0.00001 2.05698 A1 2.18730 0.00000 -0.00002 0.00001 -0.00002 2.18729 A2 2.01945 -0.00001 -0.00004 -0.00002 -0.00006 2.01938 A3 2.07636 0.00001 0.00007 0.00002 0.00008 2.07644 A4 1.96642 -0.00001 -0.00009 0.00001 -0.00008 1.96634 A5 1.91584 0.00001 0.00001 0.00006 0.00008 1.91592 A6 1.91566 0.00000 0.00001 -0.00004 -0.00004 1.91562 A7 1.88834 0.00000 0.00001 -0.00002 -0.00001 1.88833 A8 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A9 1.86137 0.00000 0.00007 0.00000 0.00007 1.86145 A10 1.96642 -0.00001 -0.00009 0.00001 -0.00008 1.96634 A11 1.88834 0.00000 0.00001 -0.00002 -0.00001 1.88833 A12 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A13 1.91584 0.00001 0.00001 0.00006 0.00008 1.91592 A14 1.91566 0.00000 0.00001 -0.00004 -0.00004 1.91562 A15 1.86137 0.00000 0.00007 0.00000 0.00007 1.86145 A16 2.18730 0.00000 -0.00002 0.00001 -0.00002 2.18729 A17 2.01945 -0.00001 -0.00004 -0.00002 -0.00006 2.01938 A18 2.07636 0.00001 0.00007 0.00002 0.00008 2.07644 A19 2.12682 0.00001 -0.00001 0.00009 0.00008 2.12690 A20 2.12362 -0.00001 0.00003 -0.00006 -0.00003 2.12359 A21 2.03273 -0.00001 -0.00002 -0.00002 -0.00005 2.03268 A22 2.12682 0.00001 -0.00001 0.00009 0.00008 2.12690 A23 2.12362 -0.00001 0.00003 -0.00006 -0.00003 2.12359 A24 2.03273 -0.00001 -0.00002 -0.00002 -0.00005 2.03268 D1 2.07187 0.00000 -0.00011 0.00003 -0.00008 2.07179 D2 -2.10571 0.00000 -0.00016 0.00006 -0.00009 -2.10581 D3 -0.06522 0.00001 -0.00005 0.00007 0.00002 -0.06521 D4 -1.05627 0.00000 -0.00027 -0.00001 -0.00028 -1.05655 D5 1.04934 -0.00001 -0.00031 0.00002 -0.00029 1.04904 D6 3.08982 0.00000 -0.00021 0.00003 -0.00018 3.08964 D7 -3.13456 -0.00001 -0.00017 -0.00004 -0.00021 -3.13476 D8 0.01221 0.00000 -0.00001 0.00005 0.00004 0.01226 D9 -0.00682 0.00000 -0.00001 0.00001 0.00000 -0.00682 D10 3.13995 0.00001 0.00015 0.00010 0.00025 3.14020 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02030 0.00000 -0.00004 0.00008 0.00004 -1.02026 D13 1.00305 0.00001 0.00005 0.00006 0.00011 1.00316 D14 1.02030 0.00000 0.00004 -0.00008 -0.00004 1.02026 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11825 0.00000 0.00009 -0.00002 0.00007 -1.11817 D17 -1.00305 -0.00001 -0.00005 -0.00006 -0.00011 -1.00316 D18 1.11825 0.00000 -0.00009 0.00002 -0.00007 1.11817 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.07187 0.00000 0.00011 -0.00003 0.00008 -2.07179 D21 1.05627 0.00000 0.00027 0.00001 0.00028 1.05655 D22 2.10571 0.00000 0.00016 -0.00006 0.00009 2.10581 D23 -1.04934 0.00001 0.00031 -0.00002 0.00029 -1.04904 D24 0.06522 -0.00001 0.00005 -0.00007 -0.00002 0.06521 D25 -3.08982 0.00000 0.00021 -0.00003 0.00018 -3.08964 D26 3.13456 0.00001 0.00017 0.00004 0.00021 3.13476 D27 -0.01221 0.00000 0.00001 -0.00005 -0.00004 -0.01226 D28 0.00682 0.00000 0.00001 -0.00001 0.00000 0.00682 D29 -3.13995 -0.00001 -0.00015 -0.00010 -0.00025 -3.14020 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.385627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,9) 1.098 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5042 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R9 R(3,11) 1.098 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.3233 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.7058 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.9666 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6676 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.7697 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.7593 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.1941 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.611 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6489 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6676 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.1941 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.611 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.7697 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.7593 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.6489 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.3233 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.7058 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.9666 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8577 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.6747 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.467 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8577 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.6747 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.467 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 118.7092 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -120.6483 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -3.7371 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.52 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 60.1225 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 177.0337 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.597 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 0.6998 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.3908 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 179.9059 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -58.4588 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 57.4703 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.4588 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -64.0708 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -57.4703 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 64.0708 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -118.7092 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 60.52 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 120.6483 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -60.1225 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 3.7371 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -177.0337 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.597 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -0.6998 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.3908 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) -179.9059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906797 0.183608 0.299231 2 6 0 -0.554695 -0.474148 0.258241 3 6 0 0.554695 0.474148 -0.258241 4 6 0 1.906797 -0.183608 -0.299231 5 6 0 2.977650 0.211547 0.390213 6 6 0 -2.977650 -0.211547 -0.390213 7 1 0 -1.987407 1.060740 0.944492 8 1 0 -0.275049 -0.812752 1.266473 9 1 0 -0.597063 -1.370688 -0.374229 10 1 0 0.275049 0.812752 -1.266473 11 1 0 0.597063 1.370688 0.374229 12 1 0 1.987407 -1.060740 -0.944492 13 1 0 3.928279 -0.310928 0.322674 14 1 0 2.946269 1.078639 1.047481 15 1 0 -3.928279 0.310928 -0.322674 16 1 0 -2.946269 -1.078639 -1.047481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504162 0.000000 3 C 2.540499 1.548149 0.000000 4 C 3.877694 2.540499 1.504162 0.000000 5 C 4.885375 3.600703 2.521937 1.333494 0.000000 6 C 1.333494 2.521937 3.600703 4.885375 6.021103 7 H 1.091888 2.208955 2.872793 4.273181 5.067558 8 H 2.142637 1.099721 2.160865 2.758207 3.520947 9 H 2.141212 1.097997 2.177939 2.772021 3.983267 10 H 2.758207 2.160865 1.099721 2.142637 3.226470 11 H 2.772021 2.177939 1.097997 2.141212 2.647841 12 H 4.273181 2.872793 2.208955 1.091888 2.093020 13 H 5.856043 4.486407 3.512104 2.118812 1.086847 14 H 4.991314 3.910345 2.791047 2.118349 1.088501 15 H 2.118812 3.512104 4.486407 5.856043 6.943338 16 H 2.118349 2.791047 3.910345 4.991314 6.230920 6 7 8 9 10 6 C 0.000000 7 H 2.093020 0.000000 8 H 3.226470 2.558479 0.000000 9 H 2.647841 3.095791 1.762637 0.000000 10 H 3.520947 3.173101 3.059524 2.514774 0.000000 11 H 3.983267 2.664724 2.514774 3.082412 1.762637 12 H 5.067558 4.885497 3.173101 2.664724 2.558479 13 H 6.943338 6.104381 4.337113 4.699733 4.139340 14 H 6.230920 4.934784 3.741952 4.536041 3.544079 15 H 1.086847 2.436167 4.139340 3.731955 4.337113 16 H 1.088501 3.076412 3.544079 2.461165 3.741952 11 12 13 14 15 11 H 0.000000 12 H 3.095791 0.000000 13 H 3.731955 2.436167 0.000000 14 H 2.461165 3.076412 1.849482 0.000000 15 H 4.699733 6.104381 7.907508 7.051675 0.000000 16 H 4.536041 4.934784 7.051675 6.615491 1.849482 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906797 0.183608 0.299231 2 6 0 -0.554695 -0.474148 0.258241 3 6 0 0.554695 0.474148 -0.258241 4 6 0 1.906797 -0.183608 -0.299231 5 6 0 2.977650 0.211547 0.390213 6 6 0 -2.977650 -0.211547 -0.390213 7 1 0 -1.987407 1.060740 0.944492 8 1 0 -0.275049 -0.812752 1.266473 9 1 0 -0.597063 -1.370688 -0.374229 10 1 0 0.275049 0.812752 -1.266473 11 1 0 0.597063 1.370688 0.374229 12 1 0 1.987407 -1.060740 -0.944492 13 1 0 3.928279 -0.310928 0.322674 14 1 0 2.946269 1.078639 1.047481 15 1 0 -3.928279 0.310928 -0.322674 16 1 0 -2.946269 -1.078639 -1.047481 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2933530 1.3343045 1.3138426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18723 -10.18699 -10.18695 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70916 -0.63053 Alpha occ. eigenvalues -- -0.55584 -0.54726 -0.47480 -0.45811 -0.43919 Alpha occ. eigenvalues -- -0.40107 -0.39954 -0.38019 -0.35056 -0.33830 Alpha occ. eigenvalues -- -0.32902 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.01999 0.02737 0.10998 0.11367 0.12808 Alpha virt. eigenvalues -- 0.14708 0.15078 0.15792 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19132 0.20596 0.24363 0.29683 0.31245 Alpha virt. eigenvalues -- 0.37527 0.37740 0.48794 0.51650 0.53037 Alpha virt. eigenvalues -- 0.53184 0.54838 0.58049 0.60557 0.60769 Alpha virt. eigenvalues -- 0.65087 0.66980 0.67846 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74660 0.76276 0.79380 0.83502 0.84896 Alpha virt. eigenvalues -- 0.86696 0.87547 0.90047 0.90134 0.93154 Alpha virt. eigenvalues -- 0.93338 0.95929 0.96569 0.99389 1.10449 Alpha virt. eigenvalues -- 1.17497 1.18882 1.30452 1.30928 1.33666 Alpha virt. eigenvalues -- 1.37832 1.47356 1.48775 1.60948 1.62199 Alpha virt. eigenvalues -- 1.67710 1.71125 1.75449 1.85542 1.90213 Alpha virt. eigenvalues -- 1.91169 1.94107 1.98913 1.99915 2.01704 Alpha virt. eigenvalues -- 2.08910 2.13616 2.20162 2.23345 2.25381 Alpha virt. eigenvalues -- 2.34886 2.35727 2.41842 2.46350 2.51958 Alpha virt. eigenvalues -- 2.59859 2.61686 2.78489 2.78802 2.85144 Alpha virt. eigenvalues -- 2.93662 4.10562 4.12826 4.18613 4.32131 Alpha virt. eigenvalues -- 4.39380 4.51486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770219 0.388360 -0.041004 0.003956 -0.000046 0.684997 2 C 0.388360 5.054603 0.351919 -0.041004 -0.001571 -0.032344 3 C -0.041004 0.351919 5.054603 0.388360 -0.032344 -0.001571 4 C 0.003956 -0.041004 0.388360 4.770219 0.684997 -0.000046 5 C -0.000046 -0.001571 -0.032344 0.684997 5.007102 -0.000001 6 C 0.684997 -0.032344 -0.001571 -0.000046 -0.000001 5.007102 7 H 0.367092 -0.056936 -0.002122 0.000031 0.000000 -0.047494 8 H -0.032412 0.363124 -0.043997 0.000500 0.001640 0.000801 9 H -0.037913 0.367800 -0.038446 -0.002065 0.000083 -0.006757 10 H 0.000500 -0.043997 0.363124 -0.032412 0.000801 0.001640 11 H -0.002065 -0.038446 0.367800 -0.037913 -0.006757 0.000083 12 H 0.000031 -0.002122 -0.056936 0.367092 -0.047494 0.000000 13 H 0.000002 -0.000103 0.004903 -0.024673 0.365366 0.000000 14 H -0.000007 0.000190 -0.012390 -0.035258 0.368720 0.000000 15 H -0.024673 0.004903 -0.000103 0.000002 0.000000 0.365366 16 H -0.035258 -0.012390 0.000190 -0.000007 0.000000 0.368720 7 8 9 10 11 12 1 C 0.367092 -0.032412 -0.037913 0.000500 -0.002065 0.000031 2 C -0.056936 0.363124 0.367800 -0.043997 -0.038446 -0.002122 3 C -0.002122 -0.043997 -0.038446 0.363124 0.367800 -0.056936 4 C 0.000031 0.000500 -0.002065 -0.032412 -0.037913 0.367092 5 C 0.000000 0.001640 0.000083 0.000801 -0.006757 -0.047494 6 C -0.047494 0.000801 -0.006757 0.001640 0.000083 0.000000 7 H 0.610233 -0.001944 0.005400 -0.000168 0.004052 0.000006 8 H -0.001944 0.596221 -0.035498 0.006297 -0.004588 -0.000168 9 H 0.005400 -0.035498 0.597637 -0.004588 0.005347 0.004052 10 H -0.000168 0.006297 -0.004588 0.596221 -0.035498 -0.001944 11 H 0.004052 -0.004588 0.005347 -0.035498 0.597637 0.005400 12 H 0.000006 -0.000168 0.004052 -0.001944 0.005400 0.610233 13 H 0.000000 -0.000050 0.000005 -0.000207 0.000054 -0.008213 14 H 0.000000 0.000065 0.000019 0.000154 0.007074 0.006120 15 H -0.008213 -0.000207 0.000054 -0.000050 0.000005 0.000000 16 H 0.006120 0.000154 0.007074 0.000065 0.000019 0.000000 13 14 15 16 1 C 0.000002 -0.000007 -0.024673 -0.035258 2 C -0.000103 0.000190 0.004903 -0.012390 3 C 0.004903 -0.012390 -0.000103 0.000190 4 C -0.024673 -0.035258 0.000002 -0.000007 5 C 0.365366 0.368720 0.000000 0.000000 6 C 0.000000 0.000000 0.365366 0.368720 7 H 0.000000 0.000000 -0.008213 0.006120 8 H -0.000050 0.000065 -0.000207 0.000154 9 H 0.000005 0.000019 0.000054 0.007074 10 H -0.000207 0.000154 -0.000050 0.000065 11 H 0.000054 0.007074 0.000005 0.000019 12 H -0.008213 0.006120 0.000000 0.000000 13 H 0.568461 -0.043790 0.000000 0.000000 14 H -0.043790 0.574885 0.000000 0.000000 15 H 0.000000 0.000000 0.568461 -0.043790 16 H 0.000000 0.000000 -0.043790 0.574885 Mulliken atomic charges: 1 1 C -0.041780 2 C -0.301987 3 C -0.301987 4 C -0.041780 5 C -0.340497 6 C -0.340497 7 H 0.123941 8 H 0.150061 9 H 0.137797 10 H 0.150061 11 H 0.137797 12 H 0.123941 13 H 0.138245 14 H 0.134219 15 H 0.138245 16 H 0.134219 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082162 2 C -0.014129 3 C -0.014129 4 C 0.082162 5 C -0.068033 6 C -0.068033 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.5356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3930 YY= -37.7603 ZZ= -38.5655 XY= -0.9142 XZ= 0.7678 YZ= 2.3492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1534 YY= 0.4793 ZZ= -0.3259 XY= -0.9142 XZ= 0.7678 YZ= 2.3492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.6715 YYYY= -102.2265 ZZZZ= -93.3295 XXXY= -43.1040 XXXZ= -5.1282 YYYX= -20.6363 YYYZ= -3.0715 ZZZX= -26.3186 ZZZY= -5.8242 XXYY= -197.9627 XXZZ= -204.5974 YYZZ= -30.3959 XXYZ= 12.5602 YYXZ= -6.8471 ZZXY= -5.1850 N-N= 2.114758446377D+02 E-N=-9.649180166040D+02 KE= 2.322230196141D+02 Symmetry AG KE= 1.176806488609D+02 Symmetry AU KE= 1.145423707532D+02 1|1|UNPC-CHWS-LAP86|FOpt|RB3LYP|6-31G(d)|C6H10|JS4310|22-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.9 067974163,0.1836083836,0.2992310378|C,-0.5546951768,-0.4741480959,0.25 8241118|C,0.5546951768,0.4741480959,-0.258241118|C,1.9067974163,-0.183 6083836,-0.2992310378|C,2.9776503655,0.2115467394,0.390213205|C,-2.977 6503655,-0.2115467394,-0.390213205|H,-1.9874070261,1.0607395919,0.9444 91651|H,-0.2750488389,-0.8127519488,1.2664728919|H,-0.5970629945,-1.37 068768,-0.3742290683|H,0.2750488389,0.8127519488,-1.2664728919|H,0.597 0629945,1.37068768,0.3742290683|H,1.9874070261,-1.0607395919,-0.944491 651|H,3.9282792454,-0.3109278468,0.3226735673|H,2.9462693723,1.0786388 344,1.0474807436|H,-3.9282792454,0.3109278468,-0.3226735673|H,-2.94626 93723,-1.0786388344,-1.0474807436||Version=EM64W-G09RevC.01|State=1-AG |HF=-234.6117061|RMSD=7.096e-009|RMSF=1.168e-005|Dipole=0.,0.,0.|Quadr upole=-0.1140543,0.3563376,-0.2422833,-0.6797089,0.5708096,1.746595|PG =CI [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 18:35:28 2012.