Entering Link 1 = C:\G09W\l1.exe PID= 3316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 11-Feb-2011 ****************************************** %mem=250MB %chk=Z:\Module 3\Anti_Opt_2_mr308.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; ---------------- Anti Opt 1 mr308 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71645 -0.23204 2.41014 H 1.74545 -0.25329 3.48291 H 2.62195 0.06761 1.91502 C 0.63319 -0.55854 1.7377 H -0.25559 -0.85398 2.26925 C 0.51288 -0.5339 0.2338 H 0.18548 -1.50364 -0.12793 H 1.47957 -0.32461 -0.21166 C -0.51288 0.5339 -0.2338 H -0.18548 1.50364 0.12793 H -1.47957 0.32461 0.21166 C -0.63319 0.55854 -1.7377 H 0.25559 0.85398 -2.26925 C -1.71645 0.23204 -2.41014 H -2.62195 -0.06761 -1.91502 H -1.74545 0.25329 -3.48291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8675 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8227 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9612 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1899 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.1081 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9897 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.0921 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 125.2258 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 6.7722 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -55.8156 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -174.2691 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.9374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.2398 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.9374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.8156 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2258 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.2691 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.7722 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1899 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 1.716445 -0.232035 2.410137 2 1 0 1.745450 -0.253294 3.482915 3 1 0 2.621948 0.067612 1.915021 4 6 0 0.633195 -0.558538 1.737704 5 1 0 -0.255590 -0.853981 2.269249 6 6 0 0.512883 -0.533900 0.233799 7 1 0 0.185479 -1.503642 -0.127926 8 1 0 1.479572 -0.324612 -0.211662 9 6 0 -0.512883 0.533900 -0.233799 10 1 0 -0.185479 1.503642 0.127926 11 1 0 -1.479572 0.324612 0.211662 12 6 0 -0.633195 0.558538 -1.737704 13 1 0 0.255590 0.853981 -2.269249 14 6 0 -1.716445 0.232035 -2.410137 15 1 0 -2.621948 -0.067612 -1.915021 16 1 0 -1.745450 0.253294 -3.482915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091900 2.092521 0.000000 5 H 2.072581 2.416189 3.042210 1.076924 0.000000 6 C 2.505221 3.486361 2.763418 1.508912 2.199104 7 H 3.225307 4.127354 3.546668 2.138749 2.522508 8 H 2.634105 3.704818 2.445740 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.440695 4.251031 3.624575 2.741204 3.185681 11 H 3.918887 4.629885 4.448590 2.751825 2.668497 12 C 4.832225 5.794125 4.917252 3.863944 4.265380 13 H 5.020974 6.044264 4.870948 4.265380 4.876105 14 C 5.935919 6.851884 6.128269 4.832225 5.020974 15 H 6.128269 6.945959 6.495072 4.917252 4.870948 16 H 6.851884 7.808059 6.945959 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084770 1.752655 0.000000 9 C 1.552751 2.156501 2.169656 0.000000 10 H 2.156501 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084770 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 3.829101 3.624575 4.448590 2.763418 3.546668 16 H 4.419694 4.251031 4.629885 3.486361 4.127354 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072581 0.000000 15 H 2.445740 2.092521 3.042210 1.074646 0.000000 16 H 3.704818 2.091900 2.416189 1.073380 1.824698 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 1.716445 -0.232035 2.410137 2 1 0 1.745450 -0.253294 3.482915 3 1 0 2.621948 0.067612 1.915021 4 6 0 0.633195 -0.558538 1.737704 5 1 0 -0.255590 -0.853981 2.269249 6 6 0 0.512883 -0.533900 0.233799 7 1 0 0.185479 -1.503642 -0.127926 8 1 0 1.479572 -0.324612 -0.211662 9 6 0 -0.512883 0.533900 -0.233799 10 1 0 -0.185479 1.503642 0.127926 11 1 0 -1.479572 0.324612 0.211662 12 6 0 -0.633195 0.558538 -1.737704 13 1 0 0.255590 0.853981 -2.269249 14 6 0 -1.716445 0.232035 -2.410137 15 1 0 -2.621948 -0.067612 -1.915021 16 1 0 -1.745450 0.253294 -3.482915 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053249 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 262144 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 213.0976919025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609561444 A.U. after 13 cycles Convg = 0.1327D-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 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54911 0.58120 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18441 1.19748 1.31240 1.32492 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25220 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11924 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993762 0.366701 0.370517 0.696089 -0.049095 -0.032579 2 H 0.366701 0.570551 -0.045748 -0.024943 -0.008986 0.005339 3 H 0.370517 -0.045748 0.575949 -0.035489 0.006652 -0.013614 4 C 0.696089 -0.024943 -0.035489 4.758323 0.368942 0.389239 5 H -0.049095 -0.008986 0.006652 0.368942 0.610585 -0.057386 6 C -0.032579 0.005339 -0.013614 0.389239 -0.057386 5.051653 7 H 0.001488 -0.000224 0.000174 -0.031327 -0.002379 0.364674 8 H -0.007222 0.000047 0.007243 -0.037339 0.005550 0.369321 9 C -0.002432 -0.000113 0.000234 -0.043177 -0.001888 0.355108 10 H 0.002030 -0.000066 0.000101 0.000365 -0.000183 -0.043134 11 H 0.000078 0.000005 0.000025 -0.002162 0.003953 -0.038304 12 C -0.000024 0.000002 -0.000013 0.004245 0.000007 -0.043177 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001488 -0.007222 -0.002432 0.002030 0.000078 -0.000024 2 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 3 H 0.000174 0.007243 0.000234 0.000101 0.000025 -0.000013 4 C -0.031327 -0.037339 -0.043177 0.000365 -0.002162 0.004245 5 H -0.002379 0.005550 -0.001888 -0.000183 0.003953 0.000007 6 C 0.364674 0.369321 0.355108 -0.043134 -0.038304 -0.043177 7 H 0.592128 -0.035777 -0.043134 0.006385 -0.004714 0.000365 8 H -0.035777 0.594856 -0.038304 -0.004714 0.005537 -0.002162 9 C -0.043134 -0.038304 5.051653 0.364674 0.369321 0.389239 10 H 0.006385 -0.004714 0.364674 0.592128 -0.035777 -0.031327 11 H -0.004714 0.005537 0.369321 -0.035777 0.594856 -0.037339 12 C 0.000365 -0.002162 0.389239 -0.031327 -0.037339 4.758323 13 H -0.000183 0.003953 -0.057386 -0.002379 0.005550 0.368942 14 C 0.002030 0.000078 -0.032579 0.001488 -0.007222 0.696089 15 H 0.000101 0.000025 -0.013614 0.000174 0.007243 -0.035489 16 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024943 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002432 0.000234 -0.000113 7 H -0.000183 0.002030 0.000101 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057386 -0.032579 -0.013614 0.005339 10 H -0.002379 0.001488 0.000174 -0.000224 11 H 0.005550 -0.007222 0.007243 0.000047 12 C 0.368942 0.696089 -0.035489 -0.024943 13 H 0.610585 -0.049095 0.006652 -0.008986 14 C -0.049095 4.993762 0.370517 0.366701 15 H 0.006652 0.370517 0.575949 -0.045748 16 H -0.008986 0.366701 -0.045748 0.570551 Mulliken atomic charges: 1 1 C -0.339311 2 H 0.137434 3 H 0.133969 4 C -0.042738 5 H 0.124221 6 C -0.302940 7 H 0.150460 8 H 0.138904 9 C -0.302940 10 H 0.150460 11 H 0.138904 12 C -0.042738 13 H 0.124221 14 C -0.339311 15 H 0.133969 16 H 0.137434 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067908 4 C 0.081483 6 C -0.013575 9 C -0.013575 12 C 0.081483 14 C -0.067908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 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= -36.9058 YY= -40.1252 ZZ= -37.3620 XY= 1.7587 XZ= -1.0044 YZ= -0.0719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2252 YY= -1.9942 ZZ= 0.7690 XY= 1.7587 XZ= -1.0044 YZ= -0.0719 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= -354.8840 YYYY= -110.1974 ZZZZ= -719.9679 XXXY= 43.2138 XXXZ= -205.2434 YYYX= 40.1635 YYYZ= 67.5674 ZZZX= -197.9589 ZZZY= 55.2407 XXYY= -87.9656 XXZZ= -184.9098 YYZZ= -160.0572 XXYZ= 26.4701 YYXZ= -80.3674 ZZXY= 17.5356 N-N= 2.130976919025D+02 E-N=-9.683959994136D+02 KE= 2.325013907309D+02 Symmetry AG KE= 1.178149011415D+02 Symmetry AU KE= 1.146864895894D+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 0.008946029 0.002584791 0.007202051 2 1 0.000461428 -0.000059000 0.010038751 3 1 0.008437242 0.002717658 -0.004684313 4 6 -0.007556124 -0.003597038 -0.018580483 5 1 -0.008388131 -0.002582195 0.005326428 6 6 -0.007203463 0.008973150 0.010431116 7 1 -0.001988591 -0.007527953 -0.003437066 8 1 0.007507166 0.000776385 -0.003404688 9 6 0.007203463 -0.008973150 -0.010431116 10 1 0.001988591 0.007527953 0.003437066 11 1 -0.007507166 -0.000776385 0.003404688 12 6 0.007556124 0.003597038 0.018580483 13 1 0.008388131 0.002582195 -0.005326428 14 6 -0.008946029 -0.002584791 -0.007202051 15 1 -0.008437242 -0.002717658 0.004684313 16 1 -0.000461428 0.000059000 -0.010038751 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580483 RMS 0.007196537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022401847 RMS 0.005333913 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=-4.26853467D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02366462 RMS(Int)= 0.00008850 Iteration 2 RMS(Cart)= 0.00009098 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001705 ClnCor: largest displacement from symmetrization is 3.27D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.01005 0.00000 0.02698 0.02698 2.05538 R2 2.03079 0.01003 0.00000 0.02704 0.02704 2.05783 R3 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R4 2.03509 0.01026 0.00000 0.02789 0.02789 2.06298 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R7 2.04992 0.00824 0.00000 0.02297 0.02297 2.07289 R8 2.93427 0.00013 0.00000 0.00048 0.00048 2.93476 R9 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R10 2.04992 0.00824 0.00000 0.02297 0.02297 2.07289 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01026 0.00000 0.02789 0.02789 2.06298 R13 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R14 2.03079 0.01003 0.00000 0.02704 0.02704 2.05783 R15 2.02840 0.01005 0.00000 0.02698 0.02698 2.05538 A1 2.02998 -0.00010 0.00000 -0.00062 -0.00062 2.02936 A2 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A3 2.12621 -0.00025 0.00000 -0.00152 -0.00152 2.12468 A4 2.08880 -0.00107 0.00000 -0.00528 -0.00528 2.08352 A5 2.17827 0.00155 0.00000 0.00689 0.00688 2.18516 A6 2.01597 -0.00048 0.00000 -0.00165 -0.00165 2.01432 A7 1.91938 -0.00056 0.00000 -0.00054 -0.00055 1.91884 A8 1.91918 -0.00120 0.00000 -0.00439 -0.00445 1.91473 A9 1.94340 0.00305 0.00000 0.01638 0.01634 1.95975 A10 1.87998 -0.00007 0.00000 -0.00970 -0.00972 1.87026 A11 1.89097 -0.00106 0.00000 -0.00482 -0.00484 1.88612 A12 1.90960 -0.00025 0.00000 0.00223 0.00220 1.91181 A13 1.89097 -0.00106 0.00000 -0.00482 -0.00484 1.88612 A14 1.90960 -0.00025 0.00000 0.00223 0.00220 1.91181 A15 1.94340 0.00305 0.00000 0.01638 0.01634 1.95975 A16 1.87998 -0.00007 0.00000 -0.00970 -0.00972 1.87026 A17 1.91938 -0.00056 0.00000 -0.00054 -0.00055 1.91884 A18 1.91918 -0.00120 0.00000 -0.00439 -0.00445 1.91473 A19 2.01597 -0.00048 0.00000 -0.00165 -0.00165 2.01432 A20 2.17827 0.00155 0.00000 0.00689 0.00688 2.18516 A21 2.08880 -0.00107 0.00000 -0.00528 -0.00528 2.08352 A22 2.12621 -0.00025 0.00000 -0.00152 -0.00152 2.12468 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02998 -0.00010 0.00000 -0.00062 -0.00062 2.02936 D1 0.00331 -0.00003 0.00000 -0.00029 -0.00029 0.00302 D2 3.12603 -0.00009 0.00000 -0.00323 -0.00322 3.12280 D3 3.14141 -0.00004 0.00000 -0.00038 -0.00038 3.14103 D4 -0.01906 -0.00010 0.00000 -0.00332 -0.00332 -0.02238 D5 2.18560 -0.00057 0.00000 -0.01592 -0.01593 2.16967 D6 0.11820 0.00060 0.00000 -0.00102 -0.00103 0.11717 D7 -2.00135 -0.00029 0.00000 -0.01173 -0.01172 -2.01307 D8 -0.97417 -0.00063 0.00000 -0.01879 -0.01880 -0.99296 D9 -3.04157 0.00054 0.00000 -0.00389 -0.00390 -3.04547 D10 1.12207 -0.00036 0.00000 -0.01460 -0.01459 1.10748 D11 1.02865 -0.00051 0.00000 -0.00636 -0.00634 1.02231 D12 -1.01648 0.00032 0.00000 0.00674 0.00678 -1.00970 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00083 0.00000 0.01310 0.01312 1.10958 D16 -1.02865 0.00051 0.00000 0.00636 0.00634 -1.02231 D17 -1.09646 -0.00083 0.00000 -0.01310 -0.01312 -1.10958 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01648 -0.00032 0.00000 -0.00674 -0.00678 1.00970 D20 -1.12207 0.00036 0.00000 0.01460 0.01459 -1.10748 D21 2.00135 0.00029 0.00000 0.01173 0.01172 2.01307 D22 0.97417 0.00063 0.00000 0.01879 0.01880 0.99296 D23 -2.18560 0.00057 0.00000 0.01592 0.01593 -2.16967 D24 3.04157 -0.00054 0.00000 0.00389 0.00390 3.04547 D25 -0.11820 -0.00060 0.00000 0.00102 0.00103 -0.11717 D26 0.01906 0.00010 0.00000 0.00332 0.00332 0.02238 D27 -3.12603 0.00009 0.00000 0.00323 0.00322 -3.12280 D28 -3.14141 0.00004 0.00000 0.00038 0.00038 -3.14103 D29 -0.00331 0.00003 0.00000 0.00029 0.00029 -0.00302 Item Value Threshold Converged? Maximum Force 0.022402 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.070083 0.001800 NO RMS Displacement 0.023630 0.001200 NO Predicted change in Energy=-2.161402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736919 -0.236154 2.432928 2 1 0 1.763387 -0.260067 3.520001 3 1 0 2.658071 0.062403 1.934766 4 6 0 0.639230 -0.558154 1.745019 5 1 0 -0.263356 -0.852590 2.283918 6 6 0 0.515005 -0.528170 0.242411 7 1 0 0.193854 -1.511311 -0.126520 8 1 0 1.494079 -0.318446 -0.205559 9 6 0 -0.515005 0.528170 -0.242411 10 1 0 -0.193854 1.511311 0.126520 11 1 0 -1.494079 0.318446 0.205559 12 6 0 -0.639230 0.558154 -1.745019 13 1 0 0.263356 0.852590 -2.283918 14 6 0 -1.736919 0.236154 -2.432928 15 1 0 -2.658071 -0.062403 -1.934766 16 1 0 -1.763387 0.260067 -3.520001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087659 0.000000 3 H 1.088955 1.848625 0.000000 4 C 1.334849 2.122062 2.120570 0.000000 5 H 2.098403 2.446768 3.081210 1.091680 0.000000 6 C 2.525215 3.517519 2.793847 1.508033 2.208811 7 H 3.249284 4.162471 3.577407 2.146981 2.540308 8 H 2.650916 3.735738 2.465951 2.143125 3.093766 9 C 3.579495 4.468572 3.876268 2.542093 2.890011 10 H 3.478654 4.299336 3.674584 2.756130 3.201129 11 H 3.963344 4.683086 4.505116 2.772972 2.684322 12 C 4.871575 5.844869 4.965761 3.880846 4.285302 13 H 5.060177 6.097014 4.914912 4.285302 4.904100 14 C 5.997263 6.923564 6.198619 4.871575 5.060177 15 H 6.198619 7.024447 6.576491 4.965761 4.914912 16 H 6.923564 7.891154 7.024447 5.844869 6.097014 6 7 8 9 10 6 C 0.000000 7 H 1.098096 0.000000 8 H 1.096927 1.766285 0.000000 9 C 1.553006 2.162266 2.180490 0.000000 10 H 2.162266 3.057874 2.511455 1.098096 0.000000 11 H 2.180490 2.511455 3.082814 1.096927 1.766285 12 C 2.542093 2.756130 2.772972 1.508033 2.146981 13 H 2.890011 3.201129 2.684322 2.208811 2.540308 14 C 3.579495 3.478654 3.963344 2.525215 3.249284 15 H 3.876268 3.674584 4.505116 2.793847 3.577407 16 H 4.468572 4.299336 4.683086 3.517519 4.162471 11 12 13 14 15 11 H 0.000000 12 C 2.143125 0.000000 13 H 3.093766 1.091680 0.000000 14 C 2.650916 1.334849 2.098403 0.000000 15 H 2.465951 2.120570 3.081210 1.088955 0.000000 16 H 3.735738 2.122062 2.446768 1.087659 1.848625 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 1.736919 -0.236154 2.432928 2 1 0 1.763387 -0.260067 3.520001 3 1 0 2.658071 0.062403 1.934766 4 6 0 0.639230 -0.558154 1.745019 5 1 0 -0.263356 -0.852590 2.283918 6 6 0 0.515005 -0.528170 0.242411 7 1 0 0.193854 -1.511311 -0.126520 8 1 0 1.494079 -0.318446 -0.205559 9 6 0 -0.515005 0.528170 -0.242411 10 1 0 -0.193854 1.511311 0.126520 11 1 0 -1.494079 0.318446 0.205559 12 6 0 -0.639230 0.558154 -1.745019 13 1 0 0.263356 0.852590 -2.283918 14 6 0 -1.736919 0.236154 -2.432928 15 1 0 -2.658071 -0.062403 -1.934766 16 1 0 -1.763387 0.260067 -3.520001 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8644777 1.3408073 1.3226748 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 262144 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 211.4179379841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611626802 A.U. after 11 cycles Convg = 0.2420D-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 -0.001047763 -0.000418954 -0.000064150 2 1 -0.000256496 -0.000229083 -0.000511542 3 1 -0.000418140 -0.000063519 -0.000163701 4 6 0.001035881 0.000306222 -0.001741516 5 1 0.000293973 0.000263657 0.000659999 6 6 -0.001361014 0.002193020 0.002483688 7 1 0.000380955 -0.000654135 -0.000303098 8 1 0.000331241 -0.000200746 -0.000464659 9 6 0.001361014 -0.002193020 -0.002483688 10 1 -0.000380955 0.000654135 0.000303098 11 1 -0.000331241 0.000200746 0.000464659 12 6 -0.001035881 -0.000306222 0.001741516 13 1 -0.000293973 -0.000263657 -0.000659999 14 6 0.001047763 0.000418954 0.000064150 15 1 0.000418140 0.000063519 0.000163701 16 1 0.000256496 0.000229083 0.000511542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483688 RMS 0.000924561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001969145 RMS 0.000581090 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 3.3751D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09254 Eigenvalues --- 0.12788 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30859 0.31460 Eigenvalues --- 0.34864 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36373 0.36649 0.36699 0.36806 0.37730 Eigenvalues --- 0.62905 0.67100 RFO step: Lambda=-9.94693774D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01808. Iteration 1 RMS(Cart)= 0.00903743 RMS(Int)= 0.00003520 Iteration 2 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 -0.00051 -0.00049 -0.00033 -0.00082 2.05456 R2 2.05783 -0.00030 -0.00049 0.00025 -0.00024 2.05758 R3 2.52250 -0.00197 -0.00064 -0.00171 -0.00235 2.52015 R4 2.06298 0.00001 -0.00050 0.00110 0.00060 2.06358 R5 2.84977 -0.00185 0.00003 -0.00582 -0.00579 2.84398 R6 2.07510 0.00058 -0.00043 0.00251 0.00208 2.07718 R7 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R8 2.93476 -0.00153 -0.00001 -0.00547 -0.00548 2.92928 R9 2.07510 0.00058 -0.00043 0.00251 0.00208 2.07718 R10 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R11 2.84977 -0.00185 0.00003 -0.00582 -0.00579 2.84398 R12 2.06298 0.00001 -0.00050 0.00110 0.00060 2.06358 R13 2.52250 -0.00197 -0.00064 -0.00171 -0.00235 2.52015 R14 2.05783 -0.00030 -0.00049 0.00025 -0.00024 2.05758 R15 2.05538 -0.00051 -0.00049 -0.00033 -0.00082 2.05456 A1 2.02936 0.00044 0.00001 0.00268 0.00269 2.03205 A2 2.12913 -0.00018 -0.00004 -0.00104 -0.00108 2.12805 A3 2.12468 -0.00026 0.00003 -0.00165 -0.00162 2.12306 A4 2.08352 -0.00076 0.00010 -0.00487 -0.00477 2.07875 A5 2.18516 -0.00001 -0.00012 0.00023 0.00010 2.18526 A6 2.01432 0.00078 0.00003 0.00470 0.00473 2.01905 A7 1.91884 -0.00021 0.00001 -0.00106 -0.00105 1.91778 A8 1.91473 0.00003 0.00008 0.00118 0.00126 1.91599 A9 1.95975 0.00036 -0.00030 0.00338 0.00308 1.96283 A10 1.87026 -0.00024 0.00018 -0.00540 -0.00523 1.86504 A11 1.88612 0.00012 0.00009 0.00114 0.00122 1.88735 A12 1.91181 -0.00009 -0.00004 0.00034 0.00030 1.91210 A13 1.88612 0.00012 0.00009 0.00114 0.00122 1.88735 A14 1.91181 -0.00009 -0.00004 0.00034 0.00030 1.91210 A15 1.95975 0.00036 -0.00030 0.00338 0.00308 1.96283 A16 1.87026 -0.00024 0.00018 -0.00540 -0.00523 1.86504 A17 1.91884 -0.00021 0.00001 -0.00106 -0.00105 1.91778 A18 1.91473 0.00003 0.00008 0.00118 0.00126 1.91599 A19 2.01432 0.00078 0.00003 0.00470 0.00473 2.01905 A20 2.18516 -0.00001 -0.00012 0.00023 0.00010 2.18526 A21 2.08352 -0.00076 0.00010 -0.00487 -0.00477 2.07875 A22 2.12468 -0.00026 0.00003 -0.00165 -0.00162 2.12306 A23 2.12913 -0.00018 -0.00004 -0.00104 -0.00108 2.12805 A24 2.02936 0.00044 0.00001 0.00268 0.00269 2.03205 D1 0.00302 0.00010 0.00001 0.00242 0.00243 0.00545 D2 3.12280 0.00017 0.00006 0.00592 0.00597 3.12877 D3 3.14103 0.00001 0.00001 -0.00039 -0.00038 3.14066 D4 -0.02238 0.00008 0.00006 0.00311 0.00317 -0.01921 D5 2.16967 -0.00035 0.00029 -0.02095 -0.02067 2.14901 D6 0.11717 0.00005 0.00002 -0.01444 -0.01443 0.10274 D7 -2.01307 -0.00010 0.00021 -0.01801 -0.01780 -2.03087 D8 -0.99296 -0.00030 0.00034 -0.01768 -0.01734 -1.01030 D9 -3.04547 0.00010 0.00007 -0.01117 -0.01110 -3.05657 D10 1.10748 -0.00005 0.00026 -0.01474 -0.01447 1.09301 D11 1.02231 -0.00005 0.00011 -0.00158 -0.00147 1.02084 D12 -1.00970 0.00022 -0.00012 0.00403 0.00391 -1.00579 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10958 0.00027 -0.00024 0.00562 0.00538 1.11496 D16 -1.02231 0.00005 -0.00011 0.00158 0.00147 -1.02084 D17 -1.10958 -0.00027 0.00024 -0.00562 -0.00538 -1.11496 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00970 -0.00022 0.00012 -0.00403 -0.00391 1.00579 D20 -1.10748 0.00005 -0.00026 0.01474 0.01447 -1.09301 D21 2.01307 0.00010 -0.00021 0.01801 0.01780 2.03087 D22 0.99296 0.00030 -0.00034 0.01768 0.01734 1.01030 D23 -2.16967 0.00035 -0.00029 0.02095 0.02067 -2.14901 D24 3.04547 -0.00010 -0.00007 0.01117 0.01110 3.05657 D25 -0.11717 -0.00005 -0.00002 0.01444 0.01443 -0.10274 D26 0.02238 -0.00008 -0.00006 -0.00311 -0.00317 0.01921 D27 -3.12280 -0.00017 -0.00006 -0.00592 -0.00597 -3.12877 D28 -3.14103 -0.00001 -0.00001 0.00039 0.00038 -3.14066 D29 -0.00302 -0.00010 -0.00001 -0.00242 -0.00243 -0.00545 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.026254 0.001800 NO RMS Displacement 0.009038 0.001200 NO Predicted change in Energy=-5.133271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737907 -0.238972 2.433237 2 1 0 1.763060 -0.267248 3.519802 3 1 0 2.660803 0.052805 1.934566 4 6 0 0.639245 -0.551278 1.744822 5 1 0 -0.263627 -0.839155 2.287414 6 6 0 0.517562 -0.522285 0.245062 7 1 0 0.207747 -1.510237 -0.123995 8 1 0 1.496551 -0.307682 -0.202989 9 6 0 -0.517562 0.522285 -0.245062 10 1 0 -0.207747 1.510237 0.123995 11 1 0 -1.496551 0.307682 0.202989 12 6 0 -0.639245 0.551278 -1.744822 13 1 0 0.263627 0.839155 -2.287414 14 6 0 -1.737907 0.238972 -2.433237 15 1 0 -2.660803 -0.052805 -1.934566 16 1 0 -1.763060 0.267248 -3.519802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087224 0.000000 3 H 1.088827 1.849689 0.000000 4 C 1.333607 2.119950 2.118400 0.000000 5 H 2.094666 2.439943 3.077725 1.091997 0.000000 6 C 2.521432 3.512867 2.789020 1.504967 2.209494 7 H 3.239898 4.152262 3.563461 2.144358 2.547045 8 H 2.648143 3.732538 2.460604 2.142027 3.095609 9 C 3.583286 4.472002 3.882421 2.539759 2.886422 10 H 3.489684 4.309877 3.691998 2.755779 3.194236 11 H 3.966680 4.685815 4.510755 2.770683 2.679582 12 C 4.871501 5.844427 4.967563 3.876568 4.281742 13 H 5.061660 6.098867 4.918324 4.281742 4.901404 14 C 5.999357 6.924717 6.201694 4.871501 5.061660 15 H 6.201694 7.026143 6.580336 4.967563 4.918324 16 H 6.924717 7.891467 7.026143 5.844427 6.098867 6 7 8 9 10 6 C 0.000000 7 H 1.099199 0.000000 8 H 1.097827 1.764481 0.000000 9 C 1.550106 2.161452 2.178822 0.000000 10 H 2.161452 3.058986 2.513240 1.099199 0.000000 11 H 2.178822 2.513240 3.082556 1.097827 1.764481 12 C 2.539759 2.755779 2.770683 1.504967 2.144358 13 H 2.886422 3.194236 2.679582 2.209494 2.547045 14 C 3.583286 3.489684 3.966680 2.521432 3.239898 15 H 3.882421 3.691998 4.510755 2.789020 3.563461 16 H 4.472002 4.309877 4.685815 3.512867 4.152262 11 12 13 14 15 11 H 0.000000 12 C 2.142027 0.000000 13 H 3.095609 1.091997 0.000000 14 C 2.648143 1.333607 2.094666 0.000000 15 H 2.460604 2.118400 3.077725 1.088827 0.000000 16 H 3.732538 2.119950 2.439943 1.087224 1.849689 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 1.737907 -0.238972 2.433237 2 1 0 1.763060 -0.267248 3.519802 3 1 0 2.660803 0.052805 1.934566 4 6 0 0.639245 -0.551278 1.744822 5 1 0 -0.263627 -0.839155 2.287414 6 6 0 0.517562 -0.522285 0.245062 7 1 0 0.207747 -1.510237 -0.123995 8 1 0 1.496551 -0.307682 -0.202989 9 6 0 -0.517562 0.522285 -0.245062 10 1 0 -0.207747 1.510237 0.123995 11 1 0 -1.496551 0.307682 0.202989 12 6 0 -0.639245 0.551278 -1.744822 13 1 0 0.263627 0.839155 -2.287414 14 6 0 -1.737907 0.238972 -2.433237 15 1 0 -2.660803 -0.052805 -1.934566 16 1 0 -1.763060 0.267248 -3.519802 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0076869 1.3409986 1.3220920 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 262144 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 211.5687295402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611694837 A.U. after 9 cycles Convg = 0.7861D-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 0.000114030 -0.000174146 0.000227946 2 1 -0.000066787 -0.000044130 -0.000244489 3 1 -0.000208048 0.000010635 0.000048248 4 6 0.000121765 -0.000051690 -0.000429705 5 1 0.000145007 0.000197309 0.000079113 6 6 -0.000548500 0.000742459 0.000619543 7 1 0.000211987 -0.000139912 -0.000101817 8 1 -0.000008260 -0.000090278 -0.000033146 9 6 0.000548500 -0.000742459 -0.000619543 10 1 -0.000211987 0.000139912 0.000101817 11 1 0.000008260 0.000090278 0.000033146 12 6 -0.000121765 0.000051690 0.000429705 13 1 -0.000145007 -0.000197309 -0.000079113 14 6 -0.000114030 0.000174146 -0.000227946 15 1 0.000208048 -0.000010635 -0.000048248 16 1 0.000066787 0.000044130 0.000244489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742459 RMS 0.000273533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407689 RMS 0.000141549 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= -6.80D-05 DEPred=-5.13D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.07D-02 DXNew= 5.6763D-01 1.8215D-01 Trust test= 1.33D+00 RLast= 6.07D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00648 0.01704 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03222 0.04058 Eigenvalues --- 0.04059 0.04993 0.05405 0.09179 0.09292 Eigenvalues --- 0.12814 0.12878 0.15570 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21302 0.21948 Eigenvalues --- 0.22000 0.22042 0.27176 0.31460 0.31870 Eigenvalues --- 0.35057 0.35331 0.35424 0.35484 0.36369 Eigenvalues --- 0.36435 0.36649 0.36714 0.36806 0.37339 Eigenvalues --- 0.62905 0.68134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73818011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51187 -0.51187 Iteration 1 RMS(Cart)= 0.01162641 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00006763 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 8.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00025 -0.00042 -0.00040 -0.00082 2.05373 R2 2.05758 -0.00019 -0.00012 -0.00040 -0.00053 2.05706 R3 2.52015 -0.00016 -0.00120 0.00087 -0.00033 2.51982 R4 2.06358 -0.00013 0.00031 -0.00044 -0.00014 2.06344 R5 2.84398 -0.00031 -0.00296 0.00056 -0.00240 2.84157 R6 2.07718 0.00010 0.00107 -0.00004 0.00103 2.07821 R7 2.07459 -0.00001 0.00087 -0.00040 0.00047 2.07507 R8 2.92928 -0.00041 -0.00280 -0.00029 -0.00309 2.92618 R9 2.07718 0.00010 0.00107 -0.00004 0.00103 2.07821 R10 2.07459 -0.00001 0.00087 -0.00040 0.00047 2.07507 R11 2.84398 -0.00031 -0.00296 0.00056 -0.00240 2.84157 R12 2.06358 -0.00013 0.00031 -0.00044 -0.00014 2.06344 R13 2.52015 -0.00016 -0.00120 0.00087 -0.00033 2.51982 R14 2.05758 -0.00019 -0.00012 -0.00040 -0.00053 2.05706 R15 2.05456 -0.00025 -0.00042 -0.00040 -0.00082 2.05373 A1 2.03205 0.00008 0.00138 -0.00018 0.00119 2.03324 A2 2.12805 -0.00006 -0.00055 -0.00019 -0.00074 2.12732 A3 2.12306 -0.00002 -0.00083 0.00038 -0.00045 2.12261 A4 2.07875 -0.00024 -0.00244 -0.00044 -0.00289 2.07586 A5 2.18526 0.00015 0.00005 0.00109 0.00114 2.18640 A6 2.01905 0.00009 0.00242 -0.00064 0.00177 2.02082 A7 1.91778 -0.00010 -0.00054 -0.00009 -0.00064 1.91714 A8 1.91599 -0.00012 0.00064 -0.00107 -0.00043 1.91556 A9 1.96283 0.00033 0.00158 0.00213 0.00370 1.96653 A10 1.86504 -0.00007 -0.00268 -0.00136 -0.00403 1.86100 A11 1.88735 -0.00004 0.00063 -0.00017 0.00045 1.88780 A12 1.91210 -0.00003 0.00015 0.00040 0.00055 1.91265 A13 1.88735 -0.00004 0.00063 -0.00017 0.00045 1.88780 A14 1.91210 -0.00003 0.00015 0.00040 0.00055 1.91265 A15 1.96283 0.00033 0.00158 0.00213 0.00370 1.96653 A16 1.86504 -0.00007 -0.00268 -0.00136 -0.00403 1.86100 A17 1.91778 -0.00010 -0.00054 -0.00009 -0.00064 1.91714 A18 1.91599 -0.00012 0.00064 -0.00107 -0.00043 1.91556 A19 2.01905 0.00009 0.00242 -0.00064 0.00177 2.02082 A20 2.18526 0.00015 0.00005 0.00109 0.00114 2.18640 A21 2.07875 -0.00024 -0.00244 -0.00044 -0.00289 2.07586 A22 2.12306 -0.00002 -0.00083 0.00038 -0.00045 2.12261 A23 2.12805 -0.00006 -0.00055 -0.00019 -0.00074 2.12732 A24 2.03205 0.00008 0.00138 -0.00018 0.00119 2.03324 D1 0.00545 0.00002 0.00124 -0.00034 0.00091 0.00636 D2 3.12877 0.00004 0.00306 -0.00015 0.00291 3.13168 D3 3.14066 0.00005 -0.00019 0.00218 0.00200 -3.14053 D4 -0.01921 0.00007 0.00162 0.00237 0.00399 -0.01522 D5 2.14901 -0.00019 -0.01058 -0.01389 -0.02448 2.12453 D6 0.10274 0.00002 -0.00738 -0.01156 -0.01895 0.08380 D7 -2.03087 -0.00009 -0.00911 -0.01277 -0.02188 -2.05275 D8 -1.01030 -0.00017 -0.00887 -0.01371 -0.02258 -1.03288 D9 -3.05657 0.00003 -0.00568 -0.01137 -0.01705 -3.07362 D10 1.09301 -0.00007 -0.00741 -0.01258 -0.01999 1.07302 D11 1.02084 -0.00006 -0.00075 -0.00112 -0.00188 1.01896 D12 -1.00579 0.00006 0.00200 0.00037 0.00238 -1.00341 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11496 0.00011 0.00275 0.00150 0.00426 1.11922 D16 -1.02084 0.00006 0.00075 0.00112 0.00188 -1.01896 D17 -1.11496 -0.00011 -0.00275 -0.00150 -0.00426 -1.11922 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00579 -0.00006 -0.00200 -0.00037 -0.00238 1.00341 D20 -1.09301 0.00007 0.00741 0.01258 0.01999 -1.07302 D21 2.03087 0.00009 0.00911 0.01277 0.02188 2.05275 D22 1.01030 0.00017 0.00887 0.01371 0.02258 1.03288 D23 -2.14901 0.00019 0.01058 0.01389 0.02448 -2.12453 D24 3.05657 -0.00003 0.00568 0.01137 0.01705 3.07362 D25 -0.10274 -0.00002 0.00738 0.01156 0.01895 -0.08380 D26 0.01921 -0.00007 -0.00162 -0.00237 -0.00399 0.01522 D27 -3.12877 -0.00004 -0.00306 0.00015 -0.00291 -3.13168 D28 -3.14066 -0.00005 0.00019 -0.00218 -0.00200 3.14053 D29 -0.00545 -0.00002 -0.00124 0.00034 -0.00091 -0.00636 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031980 0.001800 NO RMS Displacement 0.011619 0.001200 NO Predicted change in Energy=-1.692338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742224 -0.243948 2.436706 2 1 0 1.764949 -0.274126 3.522838 3 1 0 2.667934 0.039898 1.939285 4 6 0 0.641442 -0.544082 1.746609 5 1 0 -0.263654 -0.822231 2.290421 6 6 0 0.521429 -0.515810 0.247976 7 1 0 0.224543 -1.508151 -0.121555 8 1 0 1.499786 -0.294008 -0.198563 9 6 0 -0.521429 0.515810 -0.247976 10 1 0 -0.224543 1.508151 0.121555 11 1 0 -1.499786 0.294008 0.198563 12 6 0 -0.641442 0.544082 -1.746609 13 1 0 0.263654 0.822231 -2.290421 14 6 0 -1.742224 0.243948 -2.436706 15 1 0 -2.667934 -0.039898 -1.939285 16 1 0 -1.764949 0.274126 -3.522838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086788 0.000000 3 H 1.088548 1.849766 0.000000 4 C 1.333430 2.118993 2.117741 0.000000 5 H 2.092691 2.436083 3.075837 1.091924 0.000000 6 C 2.520871 3.511335 2.788695 1.503697 2.209487 7 H 3.232069 4.144547 3.551575 2.143192 2.554692 8 H 2.646871 3.730889 2.458955 2.140790 3.095768 9 C 3.592892 4.480018 3.896491 2.540474 2.881017 10 H 3.506843 4.324732 3.718377 2.757243 3.183738 11 H 3.976092 4.693833 4.523779 2.771948 2.673926 12 C 4.878830 5.850406 4.979155 3.877172 4.278685 13 H 5.066423 6.103266 4.927780 4.278685 4.895551 14 C 6.010788 6.934323 6.216143 4.878830 5.066423 15 H 6.216143 7.038473 6.597057 4.979155 4.927780 16 H 6.934323 7.899513 7.038473 5.850406 6.103266 6 7 8 9 10 6 C 0.000000 7 H 1.099744 0.000000 8 H 1.098077 1.762475 0.000000 9 C 1.548470 2.160757 2.177971 0.000000 10 H 2.160757 3.059225 2.514669 1.099744 0.000000 11 H 2.177971 2.514669 3.082353 1.098077 1.762475 12 C 2.540474 2.757243 2.771948 1.503697 2.143192 13 H 2.881017 3.183738 2.673926 2.209487 2.554692 14 C 3.592892 3.506843 3.976092 2.520871 3.232069 15 H 3.896491 3.718377 4.523779 2.788695 3.551575 16 H 4.480018 4.324732 4.693833 3.511335 4.144547 11 12 13 14 15 11 H 0.000000 12 C 2.140790 0.000000 13 H 3.095768 1.091924 0.000000 14 C 2.646871 1.333430 2.092691 0.000000 15 H 2.458955 2.117741 3.075837 1.088548 0.000000 16 H 3.730889 2.118993 2.436083 1.086788 1.849766 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 1.742224 -0.243948 2.436706 2 1 0 1.764949 -0.274126 3.522838 3 1 0 2.667934 0.039898 1.939285 4 6 0 0.641442 -0.544082 1.746609 5 1 0 -0.263654 -0.822231 2.290421 6 6 0 0.521429 -0.515810 0.247976 7 1 0 0.224543 -1.508151 -0.121555 8 1 0 1.499786 -0.294008 -0.198563 9 6 0 -0.521429 0.515810 -0.247976 10 1 0 -0.224543 1.508151 0.121555 11 1 0 -1.499786 0.294008 0.198563 12 6 0 -0.641442 0.544082 -1.746609 13 1 0 0.263654 0.822231 -2.290421 14 6 0 -1.742224 0.243948 -2.436706 15 1 0 -2.667934 -0.039898 -1.939285 16 1 0 -1.764949 0.274126 -3.522838 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1748389 1.3374716 1.3177214 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 262144 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 211.5484671624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611714599 A.U. after 9 cycles Convg = 0.4211D-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 0.000150551 -0.000026483 -0.000062908 2 1 0.000019982 -0.000022751 0.000028557 3 1 0.000017865 0.000024145 0.000053441 4 6 -0.000128614 0.000042878 0.000320503 5 1 -0.000039163 0.000039683 -0.000106941 6 6 0.000057759 -0.000132790 -0.000447362 7 1 0.000027809 0.000035246 0.000067291 8 1 -0.000057871 0.000054800 0.000072281 9 6 -0.000057759 0.000132790 0.000447362 10 1 -0.000027809 -0.000035246 -0.000067291 11 1 0.000057871 -0.000054800 -0.000072281 12 6 0.000128614 -0.000042878 -0.000320503 13 1 0.000039163 -0.000039683 0.000106941 14 6 -0.000150551 0.000026483 0.000062908 15 1 -0.000017865 -0.000024145 -0.000053441 16 1 -0.000019982 0.000022751 -0.000028557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447362 RMS 0.000130334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229866 RMS 0.000064030 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-05 DEPred=-1.69D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.6763D-01 2.2258D-01 Trust test= 1.17D+00 RLast= 7.42D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03224 0.04027 Eigenvalues --- 0.04030 0.05393 0.05418 0.09198 0.09335 Eigenvalues --- 0.12842 0.12907 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16886 0.21802 0.21943 Eigenvalues --- 0.22000 0.22042 0.27206 0.31460 0.33651 Eigenvalues --- 0.35272 0.35331 0.35424 0.35802 0.36369 Eigenvalues --- 0.36526 0.36649 0.36754 0.36806 0.37473 Eigenvalues --- 0.62905 0.69533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.91733289D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35006 -0.47240 0.12234 Iteration 1 RMS(Cart)= 0.00590802 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 6.73D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 R2 2.05706 0.00000 -0.00015 0.00011 -0.00004 2.05702 R3 2.51982 0.00016 0.00017 -0.00004 0.00013 2.51995 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R5 2.84157 0.00023 -0.00013 0.00037 0.00023 2.84181 R6 2.07821 -0.00006 0.00011 -0.00003 0.00007 2.07829 R7 2.07507 -0.00007 -0.00004 0.00000 -0.00004 2.07502 R8 2.92618 0.00000 -0.00041 -0.00035 -0.00076 2.92543 R9 2.07821 -0.00006 0.00011 -0.00003 0.00007 2.07829 R10 2.07507 -0.00007 -0.00004 0.00000 -0.00004 2.07502 R11 2.84157 0.00023 -0.00013 0.00037 0.00023 2.84181 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R13 2.51982 0.00016 0.00017 -0.00004 0.00013 2.51995 R14 2.05706 0.00000 -0.00015 0.00011 -0.00004 2.05702 R15 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 A1 2.03324 -0.00005 0.00009 -0.00015 -0.00006 2.03318 A2 2.12732 -0.00002 -0.00013 -0.00018 -0.00031 2.12701 A3 2.12261 0.00007 0.00004 0.00033 0.00037 2.12298 A4 2.07586 0.00011 -0.00043 0.00066 0.00023 2.07609 A5 2.18640 0.00000 0.00039 -0.00026 0.00012 2.18652 A6 2.02082 -0.00011 0.00004 -0.00037 -0.00032 2.02050 A7 1.91714 -0.00001 -0.00009 -0.00044 -0.00054 1.91660 A8 1.91556 -0.00001 -0.00030 0.00010 -0.00020 1.91536 A9 1.96653 -0.00005 0.00092 -0.00077 0.00015 1.96668 A10 1.86100 0.00002 -0.00077 0.00068 -0.00010 1.86090 A11 1.88780 0.00003 0.00001 0.00039 0.00040 1.88820 A12 1.91265 0.00002 0.00016 0.00013 0.00028 1.91293 A13 1.88780 0.00003 0.00001 0.00039 0.00040 1.88820 A14 1.91265 0.00002 0.00016 0.00013 0.00028 1.91293 A15 1.96653 -0.00005 0.00092 -0.00077 0.00015 1.96668 A16 1.86100 0.00002 -0.00077 0.00068 -0.00010 1.86090 A17 1.91714 -0.00001 -0.00009 -0.00044 -0.00054 1.91660 A18 1.91556 -0.00001 -0.00030 0.00010 -0.00020 1.91536 A19 2.02082 -0.00011 0.00004 -0.00037 -0.00032 2.02050 A20 2.18640 0.00000 0.00039 -0.00026 0.00012 2.18652 A21 2.07586 0.00011 -0.00043 0.00066 0.00023 2.07609 A22 2.12261 0.00007 0.00004 0.00033 0.00037 2.12298 A23 2.12732 -0.00002 -0.00013 -0.00018 -0.00031 2.12701 A24 2.03324 -0.00005 0.00009 -0.00015 -0.00006 2.03318 D1 0.00636 0.00001 0.00002 0.00032 0.00035 0.00671 D2 3.13168 0.00003 0.00029 0.00233 0.00261 3.13429 D3 -3.14053 0.00000 0.00074 -0.00087 -0.00013 -3.14067 D4 -0.01522 0.00003 0.00101 0.00113 0.00214 -0.01308 D5 2.12453 -0.00004 -0.00604 -0.00582 -0.01186 2.11267 D6 0.08380 -0.00005 -0.00487 -0.00644 -0.01131 0.07249 D7 -2.05275 -0.00005 -0.00548 -0.00615 -0.01163 -2.06439 D8 -1.03288 -0.00002 -0.00578 -0.00387 -0.00965 -1.04253 D9 -3.07362 -0.00003 -0.00461 -0.00449 -0.00910 -3.08272 D10 1.07302 -0.00002 -0.00523 -0.00419 -0.00942 1.06360 D11 1.01896 0.00003 -0.00048 0.00078 0.00031 1.01927 D12 -1.00341 -0.00002 0.00035 -0.00030 0.00005 -1.00336 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11922 -0.00005 0.00083 -0.00109 -0.00025 1.11896 D16 -1.01896 -0.00003 0.00048 -0.00078 -0.00031 -1.01927 D17 -1.11922 0.00005 -0.00083 0.00109 0.00025 -1.11896 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00341 0.00002 -0.00035 0.00030 -0.00005 1.00336 D20 -1.07302 0.00002 0.00523 0.00419 0.00942 -1.06360 D21 2.05275 0.00005 0.00548 0.00615 0.01163 2.06439 D22 1.03288 0.00002 0.00578 0.00387 0.00965 1.04253 D23 -2.12453 0.00004 0.00604 0.00582 0.01186 -2.11267 D24 3.07362 0.00003 0.00461 0.00449 0.00910 3.08272 D25 -0.08380 0.00005 0.00487 0.00644 0.01131 -0.07249 D26 0.01522 -0.00003 -0.00101 -0.00113 -0.00214 0.01308 D27 -3.13168 -0.00003 -0.00029 -0.00233 -0.00261 -3.13429 D28 3.14053 0.00000 -0.00074 0.00087 0.00013 3.14067 D29 -0.00636 -0.00001 -0.00002 -0.00032 -0.00035 -0.00671 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.016000 0.001800 NO RMS Displacement 0.005906 0.001200 NO Predicted change in Energy=-2.353837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744441 -0.246077 2.438395 2 1 0 1.766322 -0.277470 3.524503 3 1 0 2.672028 0.033142 1.941900 4 6 0 0.642325 -0.540000 1.747617 5 1 0 -0.264546 -0.813765 2.290652 6 6 0 0.523679 -0.512858 0.248730 7 1 0 0.232515 -1.507147 -0.120234 8 1 0 1.501466 -0.286470 -0.196696 9 6 0 -0.523679 0.512858 -0.248730 10 1 0 -0.232515 1.507147 0.120234 11 1 0 -1.501466 0.286470 0.196696 12 6 0 -0.642325 0.540000 -1.747617 13 1 0 0.264546 0.813765 -2.290652 14 6 0 -1.744441 0.246077 -2.438395 15 1 0 -2.672028 -0.033142 -1.941900 16 1 0 -1.766322 0.277470 -3.524503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.088526 1.849707 0.000000 4 C 1.333501 2.118872 2.118002 0.000000 5 H 2.092875 2.436068 3.076093 1.091902 0.000000 6 C 2.521124 3.511447 2.789327 1.503820 2.209364 7 H 3.228436 4.141108 3.546281 2.142937 2.557385 8 H 2.646578 3.730624 2.458853 2.140737 3.095762 9 C 3.597359 4.483972 3.904040 2.540369 2.876723 10 H 3.515113 4.332350 3.731960 2.757631 3.177793 11 H 3.980544 4.697953 4.530779 2.772048 2.669295 12 C 4.882342 5.853638 4.985416 3.877291 4.275863 13 H 5.067271 6.104273 4.931514 4.275863 4.890514 14 C 6.016444 6.939432 6.223947 4.882342 5.067271 15 H 6.223947 7.045581 6.606604 4.985416 4.931514 16 H 6.939432 7.904177 7.045581 5.853638 6.104273 6 7 8 9 10 6 C 0.000000 7 H 1.099782 0.000000 8 H 1.098054 1.762423 0.000000 9 C 1.548069 2.160731 2.177808 0.000000 10 H 2.160731 3.059418 2.514795 1.099782 0.000000 11 H 2.177808 2.514795 3.082307 1.098054 1.762423 12 C 2.540369 2.757631 2.772048 1.503820 2.142937 13 H 2.876723 3.177793 2.669295 2.209364 2.557385 14 C 3.597359 3.515113 3.980544 2.521124 3.228436 15 H 3.904040 3.731960 4.530779 2.789327 3.546281 16 H 4.483972 4.332350 4.697953 3.511447 4.141108 11 12 13 14 15 11 H 0.000000 12 C 2.140737 0.000000 13 H 3.095762 1.091902 0.000000 14 C 2.646578 1.333501 2.092875 0.000000 15 H 2.458853 2.118002 3.076093 1.088526 0.000000 16 H 3.730624 2.118872 2.436068 1.086782 1.849707 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 1.744441 -0.246077 2.438395 2 1 0 1.766322 -0.277470 3.524503 3 1 0 2.672028 0.033142 1.941900 4 6 0 0.642325 -0.540000 1.747617 5 1 0 -0.264546 -0.813765 2.290652 6 6 0 0.523679 -0.512858 0.248730 7 1 0 0.232515 -1.507147 -0.120234 8 1 0 1.501466 -0.286470 -0.196696 9 6 0 -0.523679 0.512858 -0.248730 10 1 0 -0.232515 1.507147 0.120234 11 1 0 -1.501466 0.286470 0.196696 12 6 0 -0.642325 0.540000 -1.747617 13 1 0 0.264546 0.813765 -2.290652 14 6 0 -1.744441 0.246077 -2.438395 15 1 0 -2.672028 -0.033142 -1.941900 16 1 0 -1.766322 0.277470 -3.524503 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2464086 1.3357900 1.3155709 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 262144 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 211.5158918271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. SCF Done: E(RB3LYP) = -234.611718092 A.U. after 8 cycles Convg = 0.4733D-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 0.000028423 -0.000043607 -0.000061698 2 1 0.000019449 0.000019423 0.000039380 3 1 0.000010835 0.000018617 0.000026494 4 6 0.000006103 -0.000022017 0.000258436 5 1 -0.000032629 0.000023066 -0.000072182 6 6 0.000090918 -0.000126741 -0.000289373 7 1 -0.000004274 0.000039984 0.000048877 8 1 -0.000042973 0.000036535 0.000052195 9 6 -0.000090918 0.000126741 0.000289373 10 1 0.000004274 -0.000039984 -0.000048877 11 1 0.000042973 -0.000036535 -0.000052195 12 6 -0.000006103 0.000022017 -0.000258436 13 1 0.000032629 -0.000023066 0.000072182 14 6 -0.000028423 0.000043607 0.000061698 15 1 -0.000010835 -0.000018617 -0.000026494 16 1 -0.000019449 -0.000019423 -0.000039380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289373 RMS 0.000091762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000189681 RMS 0.000044882 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= -3.49D-06 DEPred=-2.35D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 3.69D-02 DXNew= 5.6763D-01 1.1077D-01 Trust test= 1.48D+00 RLast= 3.69D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00648 0.01704 0.01754 Eigenvalues --- 0.03141 0.03198 0.03198 0.03305 0.04026 Eigenvalues --- 0.04028 0.05308 0.05392 0.09200 0.09338 Eigenvalues --- 0.12843 0.12903 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16124 0.21759 0.21943 Eigenvalues --- 0.22000 0.22065 0.27538 0.31460 0.32374 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37771 Eigenvalues --- 0.62905 0.68484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.05934164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46540 -0.40892 -0.16427 0.10779 Iteration 1 RMS(Cart)= 0.00281388 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 8.01D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R2 2.05702 0.00000 -0.00002 0.00001 -0.00001 2.05701 R3 2.51995 0.00005 0.00030 -0.00027 0.00002 2.51997 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06334 R5 2.84181 0.00019 0.00060 0.00012 0.00072 2.84253 R6 2.07829 -0.00005 -0.00013 -0.00001 -0.00014 2.07814 R7 2.07502 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R8 2.92543 0.00009 0.00006 0.00008 0.00015 2.92557 R9 2.07829 -0.00005 -0.00013 -0.00001 -0.00014 2.07814 R10 2.07502 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R11 2.84181 0.00019 0.00060 0.00012 0.00072 2.84253 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06334 R13 2.51995 0.00005 0.00030 -0.00027 0.00002 2.51997 R14 2.05702 0.00000 -0.00002 0.00001 -0.00001 2.05701 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.03318 -0.00004 -0.00025 -0.00001 -0.00026 2.03292 A2 2.12701 0.00002 -0.00007 0.00012 0.00005 2.12706 A3 2.12298 0.00002 0.00032 -0.00011 0.00021 2.12319 A4 2.07609 0.00008 0.00046 0.00013 0.00059 2.07668 A5 2.18652 0.00000 0.00011 -0.00010 0.00002 2.18653 A6 2.02050 -0.00008 -0.00056 -0.00005 -0.00061 2.01989 A7 1.91660 -0.00001 -0.00017 -0.00024 -0.00041 1.91620 A8 1.91536 -0.00001 -0.00025 0.00007 -0.00018 1.91518 A9 1.96668 -0.00001 -0.00005 -0.00011 -0.00016 1.96652 A10 1.86090 0.00002 0.00029 0.00025 0.00054 1.86144 A11 1.88820 0.00000 0.00008 0.00007 0.00015 1.88835 A12 1.91293 0.00000 0.00013 -0.00003 0.00010 1.91303 A13 1.88820 0.00000 0.00008 0.00007 0.00015 1.88835 A14 1.91293 0.00000 0.00013 -0.00003 0.00010 1.91303 A15 1.96668 -0.00001 -0.00005 -0.00011 -0.00016 1.96652 A16 1.86090 0.00002 0.00029 0.00025 0.00054 1.86144 A17 1.91660 -0.00001 -0.00017 -0.00024 -0.00041 1.91620 A18 1.91536 -0.00001 -0.00025 0.00007 -0.00018 1.91518 A19 2.02050 -0.00008 -0.00056 -0.00005 -0.00061 2.01989 A20 2.18652 0.00000 0.00011 -0.00010 0.00002 2.18653 A21 2.07609 0.00008 0.00046 0.00013 0.00059 2.07668 A22 2.12298 0.00002 0.00032 -0.00011 0.00021 2.12319 A23 2.12701 0.00002 -0.00007 0.00012 0.00005 2.12706 A24 2.03318 -0.00004 -0.00025 -0.00001 -0.00026 2.03292 D1 0.00671 -0.00001 -0.00005 -0.00006 -0.00011 0.00659 D2 3.13429 -0.00002 0.00074 -0.00096 -0.00022 3.13407 D3 -3.14067 0.00002 0.00009 0.00073 0.00082 -3.13984 D4 -0.01308 0.00001 0.00088 -0.00017 0.00071 -0.01237 D5 2.11267 0.00000 -0.00467 -0.00034 -0.00501 2.10766 D6 0.07249 -0.00002 -0.00478 -0.00054 -0.00532 0.06717 D7 -2.06439 -0.00001 -0.00473 -0.00048 -0.00521 -2.06959 D8 -1.04253 -0.00001 -0.00390 -0.00121 -0.00511 -1.04764 D9 -3.08272 -0.00003 -0.00400 -0.00141 -0.00541 -3.08813 D10 1.06360 -0.00002 -0.00395 -0.00135 -0.00530 1.05829 D11 1.01927 0.00002 0.00020 0.00031 0.00051 1.01978 D12 -1.00336 -0.00002 -0.00026 0.00000 -0.00027 -1.00362 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11896 -0.00003 -0.00046 -0.00032 -0.00078 1.11819 D16 -1.01927 -0.00002 -0.00020 -0.00031 -0.00051 -1.01978 D17 -1.11896 0.00003 0.00046 0.00032 0.00078 -1.11819 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00336 0.00002 0.00026 0.00000 0.00027 1.00362 D20 -1.06360 0.00002 0.00395 0.00135 0.00530 -1.05829 D21 2.06439 0.00001 0.00473 0.00048 0.00521 2.06959 D22 1.04253 0.00001 0.00390 0.00121 0.00511 1.04764 D23 -2.11267 0.00000 0.00467 0.00034 0.00501 -2.10766 D24 3.08272 0.00003 0.00400 0.00141 0.00541 3.08813 D25 -0.07249 0.00002 0.00478 0.00054 0.00532 -0.06717 D26 0.01308 -0.00001 -0.00088 0.00017 -0.00071 0.01237 D27 -3.13429 0.00002 -0.00074 0.00096 0.00022 -3.13407 D28 3.14067 -0.00002 -0.00009 -0.00073 -0.00082 3.13984 D29 -0.00671 0.00001 0.00005 0.00006 0.00011 -0.00659 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007757 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-6.878786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745606 -0.247419 2.439252 2 1 0 1.766996 -0.278287 3.525443 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766996 0.278287 -3.525443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086840 0.000000 3 H 1.088521 1.849602 0.000000 4 C 1.333513 2.118964 2.118132 0.000000 5 H 2.093219 2.436704 3.076404 1.091870 0.000000 6 C 2.521489 3.511904 2.789812 1.504202 2.209275 7 H 3.226938 4.140116 3.544043 2.142918 2.558584 8 H 2.646607 3.730758 2.458989 2.140869 3.095677 9 C 3.599595 4.485739 3.907758 2.540618 2.874163 10 H 3.519056 4.335511 3.738352 2.758109 3.174469 11 H 3.982763 4.699861 4.534196 2.772359 2.666539 12 C 4.884398 5.855418 4.988762 3.877882 4.274358 13 H 5.067384 6.104322 4.932982 4.274358 4.887399 14 C 6.019404 6.942070 6.227919 4.884398 5.067384 15 H 6.227919 7.049196 6.611391 4.988762 4.932982 16 H 6.942070 7.906572 7.049196 5.855418 6.104322 6 7 8 9 10 6 C 0.000000 7 H 1.099706 0.000000 8 H 1.097962 1.762639 0.000000 9 C 1.548147 2.160857 2.177883 0.000000 10 H 2.160857 3.059502 2.514695 1.099706 0.000000 11 H 2.177883 2.514695 3.082309 1.097962 1.762639 12 C 2.540618 2.758109 2.772359 1.504202 2.142918 13 H 2.874163 3.174469 2.666539 2.209275 2.558584 14 C 3.599595 3.519056 3.982763 2.521489 3.226938 15 H 3.907758 3.738352 4.534196 2.789812 3.544043 16 H 4.485739 4.335511 4.699861 3.511904 4.140116 11 12 13 14 15 11 H 0.000000 12 C 2.140869 0.000000 13 H 3.095677 1.091870 0.000000 14 C 2.646607 1.333513 2.093219 0.000000 15 H 2.458989 2.118132 3.076404 1.088521 0.000000 16 H 3.730758 2.118964 2.436704 1.086840 1.849602 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 1.745606 -0.247419 2.439252 2 1 0 1.766996 -0.278287 3.525443 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766996 0.278287 -3.525443 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2749962 1.3348297 1.3144088 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 262144 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 211.4867971664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. SCF Done: E(RB3LYP) = -234.611718862 A.U. after 7 cycles Convg = 0.7322D-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 -0.000022519 0.000005263 -0.000001394 2 1 0.000007792 -0.000005303 0.000003931 3 1 0.000004264 -0.000004041 0.000000967 4 6 0.000010271 0.000025742 0.000021196 5 1 -0.000006371 -0.000010911 -0.000008813 6 6 0.000008712 -0.000025651 -0.000025351 7 1 -0.000003064 0.000003562 -0.000005822 8 1 -0.000003945 0.000004502 0.000006572 9 6 -0.000008712 0.000025651 0.000025351 10 1 0.000003064 -0.000003562 0.000005822 11 1 0.000003945 -0.000004502 -0.000006572 12 6 -0.000010271 -0.000025742 -0.000021196 13 1 0.000006371 0.000010911 0.000008813 14 6 0.000022519 -0.000005263 0.000001394 15 1 -0.000004264 0.000004041 -0.000000967 16 1 -0.000007792 0.000005303 -0.000003931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025742 RMS 0.000012320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014281 RMS 0.000006082 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= -7.70D-07 DEPred=-6.88D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.83D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00648 0.01705 0.01770 Eigenvalues --- 0.03141 0.03198 0.03198 0.03353 0.04028 Eigenvalues --- 0.04034 0.04844 0.05392 0.09224 0.09336 Eigenvalues --- 0.12842 0.12927 0.14579 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21621 0.21944 Eigenvalues --- 0.22000 0.22055 0.27281 0.30135 0.31460 Eigenvalues --- 0.35056 0.35331 0.35414 0.35424 0.36369 Eigenvalues --- 0.36427 0.36649 0.36709 0.36806 0.37848 Eigenvalues --- 0.62905 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.72971771D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90160 0.19552 -0.12704 0.02596 0.00396 Iteration 1 RMS(Cart)= 0.00007846 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.42D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R2 2.05701 0.00000 0.00001 0.00000 0.00001 2.05702 R3 2.51997 0.00000 0.00003 -0.00004 -0.00001 2.51996 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84253 0.00001 0.00005 0.00002 0.00006 2.84259 R6 2.07814 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07485 -0.00001 -0.00001 -0.00001 -0.00002 2.07482 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07814 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07485 -0.00001 -0.00001 -0.00001 -0.00002 2.07482 R11 2.84253 0.00001 0.00005 0.00002 0.00006 2.84259 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51997 0.00000 0.00003 -0.00004 -0.00001 2.51996 R14 2.05701 0.00000 0.00001 0.00000 0.00001 2.05702 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03292 -0.00001 -0.00003 -0.00002 -0.00005 2.03287 A2 2.12706 0.00001 -0.00001 0.00008 0.00007 2.12714 A3 2.12319 0.00000 0.00003 -0.00006 -0.00003 2.12317 A4 2.07668 0.00001 0.00007 0.00002 0.00009 2.07677 A5 2.18653 0.00000 -0.00002 0.00002 0.00000 2.18653 A6 2.01989 -0.00001 -0.00004 -0.00004 -0.00008 2.01981 A7 1.91620 0.00001 0.00001 0.00007 0.00008 1.91627 A8 1.91518 0.00000 0.00001 -0.00003 -0.00003 1.91515 A9 1.96652 -0.00001 -0.00009 0.00000 -0.00009 1.96644 A10 1.86144 0.00000 0.00008 0.00000 0.00008 1.86152 A11 1.88835 0.00000 0.00001 -0.00002 -0.00001 1.88834 A12 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A13 1.88835 0.00000 0.00001 -0.00002 -0.00001 1.88834 A14 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A15 1.96652 -0.00001 -0.00009 0.00000 -0.00009 1.96644 A16 1.86144 0.00000 0.00008 0.00000 0.00008 1.86152 A17 1.91620 0.00001 0.00001 0.00007 0.00008 1.91627 A18 1.91518 0.00000 0.00001 -0.00003 -0.00003 1.91515 A19 2.01989 -0.00001 -0.00004 -0.00004 -0.00008 2.01981 A20 2.18653 0.00000 -0.00002 0.00002 0.00000 2.18653 A21 2.07668 0.00001 0.00007 0.00002 0.00009 2.07677 A22 2.12319 0.00000 0.00003 -0.00006 -0.00003 2.12317 A23 2.12706 0.00001 -0.00001 0.00008 0.00007 2.12714 A24 2.03292 -0.00001 -0.00003 -0.00002 -0.00005 2.03287 D1 0.00659 0.00000 0.00001 -0.00001 0.00000 0.00660 D2 3.13407 0.00001 0.00017 0.00004 0.00020 3.13427 D3 -3.13984 -0.00001 -0.00015 -0.00009 -0.00024 -3.14009 D4 -0.01237 0.00000 0.00001 -0.00005 -0.00004 -0.01241 D5 2.10766 0.00000 0.00016 -0.00006 0.00009 2.10775 D6 0.06717 -0.00001 0.00005 -0.00008 -0.00003 0.06714 D7 -2.06959 0.00000 0.00011 -0.00004 0.00007 -2.06952 D8 -1.04764 0.00001 0.00031 -0.00002 0.00029 -1.04735 D9 -3.08813 0.00000 0.00020 -0.00004 0.00017 -3.08796 D10 1.05829 0.00000 0.00026 0.00000 0.00027 1.05856 D11 1.01978 0.00000 0.00004 -0.00007 -0.00003 1.01975 D12 -1.00362 -0.00001 -0.00006 -0.00005 -0.00011 -1.00373 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11819 0.00000 -0.00010 0.00002 -0.00008 1.11811 D16 -1.01978 0.00000 -0.00004 0.00007 0.00003 -1.01975 D17 -1.11819 0.00000 0.00010 -0.00002 0.00008 -1.11811 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00362 0.00001 0.00006 0.00005 0.00011 1.00373 D20 -1.05829 0.00000 -0.00026 0.00000 -0.00027 -1.05856 D21 2.06959 0.00000 -0.00011 0.00004 -0.00007 2.06952 D22 1.04764 -0.00001 -0.00031 0.00002 -0.00029 1.04735 D23 -2.10766 0.00000 -0.00016 0.00006 -0.00009 -2.10775 D24 3.08813 0.00000 -0.00020 0.00004 -0.00017 3.08796 D25 -0.06717 0.00001 -0.00005 0.00008 0.00003 -0.06714 D26 0.01237 0.00000 -0.00001 0.00005 0.00004 0.01241 D27 -3.13407 -0.00001 -0.00017 -0.00004 -0.00020 -3.13427 D28 3.13984 0.00001 0.00015 0.00009 0.00024 3.14009 D29 -0.00659 0.00000 -0.00001 0.00001 0.00000 -0.00660 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.433270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8716 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6501 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9851 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2791 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7312 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7899 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7316 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6736 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6526 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1945 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6088 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1945 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6088 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6736 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6526 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7899 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7316 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7312 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2791 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9851 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6501 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8716 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3778 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5691 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8998 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7086 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.76 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 3.8487 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5789 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -60.0253 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -176.9367 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6357 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4292 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5034 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0674 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.4292 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0674 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.5034 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6357 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5789 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0253 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.76 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9367 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8487 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7086 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5691 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8998 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745606 -0.247419 2.439252 2 1 0 1.766996 -0.278287 3.525443 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766996 0.278287 -3.525443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086840 0.000000 3 H 1.088521 1.849602 0.000000 4 C 1.333513 2.118964 2.118132 0.000000 5 H 2.093219 2.436704 3.076404 1.091870 0.000000 6 C 2.521489 3.511904 2.789812 1.504202 2.209275 7 H 3.226938 4.140116 3.544043 2.142918 2.558584 8 H 2.646607 3.730758 2.458989 2.140869 3.095677 9 C 3.599595 4.485739 3.907758 2.540618 2.874163 10 H 3.519056 4.335511 3.738352 2.758109 3.174469 11 H 3.982763 4.699861 4.534196 2.772359 2.666539 12 C 4.884398 5.855418 4.988762 3.877882 4.274358 13 H 5.067384 6.104322 4.932982 4.274358 4.887399 14 C 6.019404 6.942070 6.227919 4.884398 5.067384 15 H 6.227919 7.049196 6.611391 4.988762 4.932982 16 H 6.942070 7.906572 7.049196 5.855418 6.104322 6 7 8 9 10 6 C 0.000000 7 H 1.099706 0.000000 8 H 1.097962 1.762639 0.000000 9 C 1.548147 2.160857 2.177883 0.000000 10 H 2.160857 3.059502 2.514695 1.099706 0.000000 11 H 2.177883 2.514695 3.082309 1.097962 1.762639 12 C 2.540618 2.758109 2.772359 1.504202 2.142918 13 H 2.874163 3.174469 2.666539 2.209275 2.558584 14 C 3.599595 3.519056 3.982763 2.521489 3.226938 15 H 3.907758 3.738352 4.534196 2.789812 3.544043 16 H 4.485739 4.335511 4.699861 3.511904 4.140116 11 12 13 14 15 11 H 0.000000 12 C 2.140869 0.000000 13 H 3.095677 1.091870 0.000000 14 C 2.646607 1.333513 2.093219 0.000000 15 H 2.458989 2.118132 3.076404 1.088521 0.000000 16 H 3.730758 2.118964 2.436704 1.086840 1.849602 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 1.745606 -0.247419 2.439252 2 1 0 1.766996 -0.278287 3.525443 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766996 0.278287 -3.525443 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2749962 1.3348297 1.3144088 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70912 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14701 0.15084 0.15796 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19140 0.20591 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48793 0.51649 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60561 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70382 Alpha virt. eigenvalues -- 0.74649 0.76287 0.79363 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90042 0.90130 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96570 0.99380 1.10443 Alpha virt. eigenvalues -- 1.17504 1.18924 1.30453 1.30963 1.33666 Alpha virt. eigenvalues -- 1.37829 1.47347 1.48764 1.60928 1.62163 Alpha virt. eigenvalues -- 1.67719 1.71125 1.75444 1.85543 1.90206 Alpha virt. eigenvalues -- 1.91166 1.94121 1.98934 1.99917 2.01717 Alpha virt. eigenvalues -- 2.08914 2.13630 2.20149 2.23355 2.25380 Alpha virt. eigenvalues -- 2.34889 2.35745 2.41823 2.46359 2.51943 Alpha virt. eigenvalues -- 2.59879 2.61722 2.78457 2.78809 2.85125 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12833 4.18608 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007077 0.365378 0.368715 0.684972 -0.047491 -0.032346 2 H 0.365378 0.568440 -0.043774 -0.024705 -0.008198 0.004904 3 H 0.368715 -0.043774 0.574893 -0.035267 0.006119 -0.012416 4 C 0.684972 -0.024705 -0.035267 4.770338 0.367107 0.388378 5 H -0.047491 -0.008198 0.006119 0.367107 0.610134 -0.056894 6 C -0.032346 0.004904 -0.012416 0.388378 -0.056894 5.054596 7 H 0.000817 -0.000207 0.000154 -0.032383 -0.001953 0.363103 8 H -0.006779 0.000054 0.007096 -0.037947 0.005400 0.367800 9 C -0.001598 -0.000103 0.000191 -0.041030 -0.002104 0.351900 10 H 0.001652 -0.000051 0.000066 0.000504 -0.000168 -0.043992 11 H 0.000083 0.000005 0.000020 -0.002064 0.004040 -0.038446 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002104 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001598 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000817 -0.006779 -0.001598 0.001652 0.000083 -0.000045 2 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 3 H 0.000154 0.007096 0.000191 0.000066 0.000020 -0.000008 4 C -0.032383 -0.037947 -0.041030 0.000504 -0.002064 0.003959 5 H -0.001953 0.005400 -0.002104 -0.000168 0.004040 0.000030 6 C 0.363103 0.367800 0.351900 -0.043992 -0.038446 -0.041030 7 H 0.596242 -0.035501 -0.043992 0.006299 -0.004590 0.000504 8 H -0.035501 0.597700 -0.038446 -0.004590 0.005350 -0.002064 9 C -0.043992 -0.038446 5.054596 0.363103 0.367800 0.388378 10 H 0.006299 -0.004590 0.363103 0.596242 -0.035501 -0.032383 11 H -0.004590 0.005350 0.367800 -0.035501 0.597700 -0.037947 12 C 0.000504 -0.002064 0.388378 -0.032383 -0.037947 4.770338 13 H -0.000168 0.004040 -0.056894 -0.001953 0.005400 0.367107 14 C 0.001652 0.000083 -0.032346 0.000817 -0.006779 0.684972 15 H 0.000066 0.000020 -0.012416 0.000154 0.007096 -0.035267 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024705 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002104 -0.001598 0.000191 -0.000103 7 H -0.000168 0.001652 0.000066 -0.000051 8 H 0.004040 0.000083 0.000020 0.000005 9 C -0.056894 -0.032346 -0.012416 0.004904 10 H -0.001953 0.000817 0.000154 -0.000207 11 H 0.005400 -0.006779 0.007096 0.000054 12 C 0.367107 0.684972 -0.035267 -0.024705 13 H 0.610134 -0.047491 0.006119 -0.008198 14 C -0.047491 5.007077 0.368715 0.365378 15 H 0.006119 0.368715 0.574893 -0.043774 16 H -0.008198 0.365378 -0.043774 0.568440 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041842 5 H 0.123972 6 C -0.301942 7 H 0.150007 8 H 0.137778 9 C -0.301942 10 H 0.150007 11 H 0.137778 12 C -0.041842 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082130 6 C -0.014157 9 C -0.014157 12 C 0.082130 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2395 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= -36.9110 YY= -40.4215 ZZ= -37.3850 XY= 1.6123 XZ= -0.9491 YZ= -0.0921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3281 YY= -2.1823 ZZ= 0.8542 XY= 1.6123 XZ= -0.9491 YZ= -0.0921 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= -365.9587 YYYY= -108.0105 ZZZZ= -734.3488 XXXY= 44.3888 XXXZ= -210.9780 YYYX= 41.7122 YYYZ= 69.4682 ZZZX= -203.3209 ZZZY= 55.7730 XXYY= -90.3221 XXZZ= -189.3077 YYZZ= -163.9640 XXYZ= 26.4013 YYXZ= -83.2170 ZZXY= 17.3887 N-N= 2.114867971664D+02 E-N=-9.649402152834D+02 KE= 2.322230493189D+02 Symmetry AG KE= 1.176806166384D+02 Symmetry AU KE= 1.145424326805D+02 1|1|UNPC-CHWS-LAP03|FOpt|RB3LYP|6-31G(d)|C6H10|MR308|11-Feb-2011|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti Opt 1 mr308||0,1|C,1.745606 1002,-0.2474187463,2.4392518988|H,1.7669964716,-0.2782865379,3.5254432 924|H,2.6740542888,0.0297636696,1.9432368748|C,0.6429446151,-0.5385844 126,1.7481535045|H,-0.2651855224,-0.8096599569,2.2903697324|C,0.524882 7859,-0.5116339601,0.2488338266|H,0.2361643759,-1.5066512154,-0.119859 3937|H,1.5022838157,-0.2827009075,-0.1959095034|C,-0.5248827859,0.5116 339601,-0.2488338266|H,-0.2361643759,1.5066512154,0.1198593937|H,-1.50 22838157,0.2827009075,0.1959095034|C,-0.6429446151,0.5385844126,-1.748 1535045|H,0.2651855224,0.8096599569,-2.2903697324|C,-1.7456061002,0.24 74187463,-2.4392518988|H,-2.6740542888,-0.0297636696,-1.9432368748|H,- 1.7669964716,0.2782865379,-3.5254432924||Version=IA32W-G09RevB.01|Stat e=1-AG|HF=-234.6117189|RMSD=7.322e-009|RMSF=1.232e-005|Dipole=0.,0.,0. |Quadrupole=0.9874342,-1.6225017,0.6350675,1.1986993,-0.70561,-0.06850 67|PG=CI [X(C6H10)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 7 minutes 52.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 12:33:18 2011.